Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402045/Gau-2561.inp" -scrdir="/scratch/webmo-13362/402045/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2562. 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 2-Aug-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Conne ctivity ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C6H8N2 342 diamine in MeOH -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 N 2 B10 1 A9 6 D8 0 H 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 N 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 H 14 B15 1 A14 2 D13 0 Variables: B1 1.40796 B2 1.39209 B3 1.39184 B4 1.38909 B5 1.39184 B6 1.08541 B7 1.08307 B8 1.08307 B9 1.08541 B10 1.40992 B11 1.01133 B12 1.0145 B13 1.40992 B14 1.01133 B15 1.0145 A1 119.26186 A2 121.00356 A3 119.71893 A4 119.71893 A5 119.96922 A6 120.47269 A7 119.80557 A8 119.02311 A9 118.23371 A10 113.1086 A11 112.75917 A12 118.23371 A13 113.1086 A14 112.75917 D1 1.2176 D2 0.36585 D3 -1.1621 D4 -178.88953 D5 179.44911 D6 179.75875 D7 -179.5201 D8 -179.02873 D9 -170.81884 D10 -45.18584 D11 -179.02873 D12 -170.81884 D13 -45.18584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 estimate D2E/DX2 ! ! R2 R(1,6) 1.3921 estimate D2E/DX2 ! ! R3 R(1,14) 1.4099 estimate D2E/DX2 ! ! R4 R(2,3) 1.3921 estimate D2E/DX2 ! ! R5 R(2,11) 1.4099 estimate D2E/DX2 ! ! R6 R(3,4) 1.3918 estimate D2E/DX2 ! ! R7 R(3,10) 1.0854 estimate D2E/DX2 ! ! R8 R(4,5) 1.3891 estimate D2E/DX2 ! ! R9 R(4,9) 1.0831 estimate D2E/DX2 ! ! R10 R(5,6) 1.3918 estimate D2E/DX2 ! ! R11 R(5,8) 1.0831 estimate D2E/DX2 ! ! R12 R(6,7) 1.0854 estimate D2E/DX2 ! ! R13 R(11,12) 1.0113 estimate D2E/DX2 ! ! R14 R(11,13) 1.0145 estimate D2E/DX2 ! ! R15 R(14,15) 1.0113 estimate D2E/DX2 ! ! R16 R(14,16) 1.0145 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.2619 estimate D2E/DX2 ! ! A2 A(2,1,14) 118.2337 estimate D2E/DX2 ! ! A3 A(6,1,14) 122.4347 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.2619 estimate D2E/DX2 ! ! A5 A(1,2,11) 118.2337 estimate D2E/DX2 ! ! A6 A(3,2,11) 122.4347 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.0036 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.0231 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9692 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7189 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.8056 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.4727 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.7189 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.4727 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.8056 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.0036 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.0231 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.9692 estimate D2E/DX2 ! ! A19 A(2,11,12) 113.1086 estimate D2E/DX2 ! ! A20 A(2,11,13) 112.7592 estimate D2E/DX2 ! ! A21 A(12,11,13) 110.0166 estimate D2E/DX2 ! ! A22 A(1,14,15) 113.1086 estimate D2E/DX2 ! ! A23 A(1,14,16) 112.7592 estimate D2E/DX2 ! ! A24 A(15,14,16) 110.0166 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.99 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -179.0287 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -179.0287 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 3.9325 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.2176 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -179.5201 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 178.1264 estimate D2E/DX2 ! ! D8 D(14,1,6,7) -2.6113 estimate D2E/DX2 ! ! D9 D(2,1,14,15) -170.8188 estimate D2E/DX2 ! ! D10 D(2,1,14,16) -45.1858 estimate D2E/DX2 ! ! D11 D(6,1,14,15) 12.2421 estimate D2E/DX2 ! ! D12 D(6,1,14,16) 137.8751 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 1.2176 estimate D2E/DX2 ! ! D14 D(1,2,3,10) -179.5201 estimate D2E/DX2 ! ! D15 D(11,2,3,4) 178.1264 estimate D2E/DX2 ! ! D16 D(11,2,3,10) -2.6113 estimate D2E/DX2 ! ! D17 D(1,2,11,12) -170.8188 estimate D2E/DX2 ! ! D18 D(1,2,11,13) -45.1858 estimate D2E/DX2 ! ! D19 D(3,2,11,12) 12.2421 estimate D2E/DX2 ! ! D20 D(3,2,11,13) 137.8751 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.3658 estimate D2E/DX2 ! ! D22 D(2,3,4,9) 179.7588 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -178.8895 estimate D2E/DX2 ! ! D24 D(10,3,4,9) 0.5034 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -1.1621 estimate D2E/DX2 ! ! D26 D(3,4,5,8) 179.4491 estimate D2E/DX2 ! ! D27 D(9,4,5,6) 179.4491 estimate D2E/DX2 ! ! D28 D(9,4,5,8) 0.0603 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.3658 estimate D2E/DX2 ! ! D30 D(4,5,6,7) -178.8895 estimate D2E/DX2 ! ! D31 D(8,5,6,1) 179.7588 estimate D2E/DX2 ! ! D32 D(8,5,6,7) 0.5034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 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 1.407956 3 6 0 1.214454 0.000000 2.088413 4 6 0 2.422903 0.025351 1.398319 5 6 0 2.422322 0.058798 0.009637 6 6 0 1.213722 0.042171 -0.680457 7 1 0 1.208942 0.049959 -1.765828 8 1 0 3.355427 0.087742 -0.539471 9 1 0 3.356451 0.028826 1.947427 10 1 0 1.209947 -0.007949 3.173784 11 7 0 -1.240517 -0.064171 2.074946 12 1 0 -1.163592 0.088423 3.071729 13 1 0 -1.931620 0.564615 1.679700 14 7 0 -1.241997 0.021056 -0.666990 15 1 0 -1.159820 -0.128775 -1.663773 16 1 0 -1.910849 -0.631349 -0.271744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407956 0.000000 3 C 2.415858 1.392092 0.000000 4 C 2.797570 2.423055 1.391841 0.000000 5 C 2.423055 2.797570 2.404935 1.389085 0.000000 6 C 1.392092 2.415858 2.769192 2.404935 1.391841 7 H 2.140604 3.396608 3.854569 3.389120 2.150499 8 H 3.399650 3.880601 3.390758 2.151400 1.083071 9 H 3.880601 3.399650 2.146825 1.083071 2.151400 10 H 3.396608 2.140604 1.085409 2.150499 3.389120 11 N 2.418347 1.409920 2.455846 3.726457 4.206782 12 H 3.285922 2.032217 2.574846 3.958185 4.715513 13 H 2.621324 2.030712 3.222362 4.396800 4.690605 14 N 1.409920 2.418347 3.691455 4.206782 3.726457 15 H 2.032217 3.285922 4.442146 4.715513 3.958185 16 H 2.030712 2.621324 3.966921 4.690605 4.396800 6 7 8 9 10 6 C 0.000000 7 H 1.085409 0.000000 8 H 2.146825 2.472404 0.000000 9 H 3.390758 4.289581 2.487595 0.000000 10 H 3.854569 4.939952 4.289581 2.472404 0.000000 11 N 3.691455 4.556799 5.289703 4.599676 2.686146 12 H 4.442146 5.388168 5.784660 4.658153 2.377686 13 H 3.966921 4.690380 5.753694 5.321883 3.525558 14 N 2.455846 2.686146 4.599676 5.289703 4.556799 15 H 2.574846 2.377686 4.658153 5.784660 5.388168 16 H 3.222362 3.525558 5.321883 5.753694 4.690380 11 12 13 14 15 11 N 0.000000 12 H 1.011325 0.000000 13 H 1.014502 1.659629 0.000000 14 N 2.743261 3.740148 2.505592 0.000000 15 H 3.740148 4.740482 3.500754 1.011325 0.000000 16 H 2.505592 3.500754 2.288863 1.014502 1.659629 16 16 H 0.000000 Stoichiometry C6H8N2 Framework group C2[X(C6H8N2)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004450 0.703964 -0.504002 2 6 0 -0.004450 -0.703964 -0.504002 3 6 0 0.012337 -1.384541 0.710269 4 6 0 0.012337 -0.694433 1.918976 5 6 0 -0.012337 0.694433 1.918976 6 6 0 -0.012337 1.384541 0.710269 7 1 0 -0.013346 2.469940 0.705625 8 1 0 -0.021602 1.243610 2.852443 9 1 0 0.021602 -1.243610 2.852443 10 1 0 0.013346 -2.469940 0.705625 11 7 0 0.033953 -1.371210 -1.745446 12 1 0 -0.123580 -2.367017 -1.665883 13 1 0 -0.604228 -0.971922 -2.425526 14 7 0 -0.033953 1.371210 -1.745446 15 1 0 0.123580 2.367017 -1.665883 16 1 0 0.604228 0.971922 -2.425526 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3347099 2.2208613 1.3387685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted cartesian basis functions of B symmetry. There are 132 symmetry adapted basis functions of A symmetry. There are 132 symmetry adapted basis functions of B symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1536031022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 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= 16. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.004450 0.703964 -0.504002 2 C 2 1.9255 1.100 -0.004450 -0.703964 -0.504002 3 C 3 1.9255 1.100 0.012337 -1.384541 0.710269 4 C 4 1.9255 1.100 0.012337 -0.694433 1.918976 5 C 5 1.9255 1.100 -0.012337 0.694433 1.918976 6 C 6 1.9255 1.100 -0.012337 1.384541 0.710269 7 H 7 1.4430 1.100 -0.013346 2.469940 0.705625 8 H 8 1.4430 1.100 -0.021602 1.243610 2.852443 9 H 9 1.4430 1.100 0.021602 -1.243610 2.852443 10 H 10 1.4430 1.100 0.013346 -2.469940 0.705625 11 N 11 1.8300 1.100 0.033953 -1.371210 -1.745446 12 H 12 1.4430 1.100 -0.123580 -2.367017 -1.665883 13 H 13 1.4430 1.100 -0.604228 -0.971922 -2.425526 14 N 14 1.8300 1.100 -0.033953 1.371210 -1.745446 15 H 15 1.4430 1.100 0.123580 2.367017 -1.665883 16 H 16 1.4430 1.100 0.604228 0.971922 -2.425526 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.03D-06 NBF= 132 132 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 132 132 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. 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= 5023308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 67. Iteration 1 A*A^-1 deviation from orthogonality is 4.97D-15 for 1260 604. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1172. Iteration 1 A^-1*A deviation from orthogonality is 4.49D-12 for 1045 997. Error on total polarization charges = 0.01624 SCF Done: E(RB3LYP) = -343.080296614 A.U. after 13 cycles NFock= 13 Conv=0.76D-09 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31954 -14.31952 -10.20943 -10.20892 -10.16915 Alpha occ. eigenvalues -- -10.16912 -10.16661 -10.16604 -0.94005 -0.89490 Alpha occ. eigenvalues -- -0.83638 -0.73917 -0.72345 -0.62222 -0.59902 Alpha occ. eigenvalues -- -0.53045 -0.52324 -0.49470 -0.48026 -0.44686 Alpha occ. eigenvalues -- -0.42889 -0.42743 -0.40144 -0.36489 -0.35220 Alpha occ. eigenvalues -- -0.32305 -0.31495 -0.23806 -0.20551 Alpha virt. eigenvalues -- -0.01055 -0.00066 0.00369 0.01549 0.02029 Alpha virt. eigenvalues -- 0.04266 0.04747 0.05671 0.06382 0.07522 Alpha virt. eigenvalues -- 0.08322 0.08586 0.09063 0.11747 0.11755 Alpha virt. eigenvalues -- 0.12013 0.12567 0.13087 0.13343 0.15377 Alpha virt. eigenvalues -- 0.15514 0.16095 0.16647 0.16948 0.18320 Alpha virt. eigenvalues -- 0.18627 0.19091 0.19385 0.20021 0.20188 Alpha virt. eigenvalues -- 0.20850 0.22091 0.22549 0.23298 0.23470 Alpha virt. eigenvalues -- 0.23653 0.24866 0.25127 0.26292 0.27845 Alpha virt. eigenvalues -- 0.27951 0.29500 0.29948 0.31384 0.31613 Alpha virt. eigenvalues -- 0.34590 0.35464 0.36063 0.40116 0.45765 Alpha virt. eigenvalues -- 0.46119 0.48870 0.51451 0.52060 0.52190 Alpha virt. eigenvalues -- 0.53528 0.53764 0.54198 0.55199 0.55457 Alpha virt. eigenvalues -- 0.55814 0.57325 0.59237 0.60918 0.62164 Alpha virt. eigenvalues -- 0.62308 0.64774 0.64778 0.65379 0.67776 Alpha virt. eigenvalues -- 0.68750 0.69210 0.70120 0.72918 0.73502 Alpha virt. eigenvalues -- 0.75573 0.75926 0.76672 0.78418 0.78847 Alpha virt. eigenvalues -- 0.80175 0.80490 0.81064 0.82214 0.82655 Alpha virt. eigenvalues -- 0.83229 0.85012 0.85449 0.85632 0.87588 Alpha virt. eigenvalues -- 0.87694 0.88890 0.93417 1.00007 1.00470 Alpha virt. eigenvalues -- 1.06067 1.10099 1.10164 1.12707 1.15150 Alpha virt. eigenvalues -- 1.17684 1.22558 1.23283 1.26520 1.27975 Alpha virt. eigenvalues -- 1.28965 1.29602 1.31501 1.33295 1.34426 Alpha virt. eigenvalues -- 1.34845 1.38882 1.39585 1.40685 1.45594 Alpha virt. eigenvalues -- 1.46456 1.47402 1.50991 1.55944 1.56163 Alpha virt. eigenvalues -- 1.57680 1.59536 1.61835 1.65210 1.66208 Alpha virt. eigenvalues -- 1.68131 1.71166 1.72903 1.77476 1.81569 Alpha virt. eigenvalues -- 1.82842 1.86034 1.92424 1.92851 1.95732 Alpha virt. eigenvalues -- 1.99728 2.02875 2.07587 2.13765 2.16862 Alpha virt. eigenvalues -- 2.18842 2.22725 2.27110 2.33474 2.36169 Alpha virt. eigenvalues -- 2.38678 2.53094 2.53994 2.56389 2.61176 Alpha virt. eigenvalues -- 2.63560 2.64271 2.64897 2.65653 2.67380 Alpha virt. eigenvalues -- 2.73993 2.75134 2.76666 2.79821 2.80013 Alpha virt. eigenvalues -- 2.82931 2.85455 2.85484 2.87502 2.90433 Alpha virt. eigenvalues -- 2.94355 2.95856 3.04509 3.11524 3.12112 Alpha virt. eigenvalues -- 3.15260 3.15332 3.21863 3.22921 3.28469 Alpha virt. eigenvalues -- 3.29363 3.30429 3.30556 3.37617 3.39042 Alpha virt. eigenvalues -- 3.40555 3.40999 3.43680 3.47760 3.47958 Alpha virt. eigenvalues -- 3.50890 3.58039 3.58714 3.59788 3.61402 Alpha virt. eigenvalues -- 3.61695 3.63703 3.65812 3.70183 3.76764 Alpha virt. eigenvalues -- 3.77572 3.79305 3.84733 3.85074 3.90657 Alpha virt. eigenvalues -- 3.93958 3.95471 3.96609 3.98759 4.01086 Alpha virt. eigenvalues -- 4.09661 4.16074 4.30632 4.43218 4.61902 Alpha virt. eigenvalues -- 4.66081 4.80225 4.83120 4.88125 4.97704 Alpha virt. eigenvalues -- 4.99199 5.04105 5.05807 5.06149 5.12380 Alpha virt. eigenvalues -- 5.16004 5.16385 5.30071 5.32695 5.34714 Alpha virt. eigenvalues -- 5.35364 5.46915 23.62563 24.01644 24.02086 Alpha virt. eigenvalues -- 24.10750 24.12533 24.17187 35.65726 35.76752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.327473 -3.610454 1.838783 -1.266301 0.980859 -2.374722 2 C -3.610454 10.327473 -2.374722 0.980859 -1.266301 1.838783 3 C 1.838783 -2.374722 7.778809 -0.429971 0.756922 -1.814881 4 C -1.266301 0.980859 -0.429971 5.612000 0.086186 0.756922 5 C 0.980859 -1.266301 0.756922 0.086186 5.612000 -0.429971 6 C -2.374722 1.838783 -1.814881 0.756922 -0.429971 7.778809 7 H -0.139761 0.008338 -0.012722 0.037371 -0.055358 0.504861 8 H 0.051645 -0.015389 0.041839 -0.095678 0.469468 -0.109847 9 H -0.015389 0.051645 -0.109847 0.469468 -0.095678 0.041839 10 H 0.008338 -0.139761 0.504861 -0.055358 0.037371 -0.012722 11 N -0.280812 0.281796 0.054738 0.036788 0.014187 -0.036232 12 H 0.106472 -0.122253 -0.000423 -0.012529 0.003447 0.001594 13 H -0.086165 0.016294 0.082349 -0.003935 0.002061 -0.042250 14 N 0.281796 -0.280812 -0.036232 0.014187 0.036788 0.054738 15 H -0.122253 0.106472 0.001594 0.003447 -0.012529 -0.000423 16 H 0.016294 -0.086165 -0.042250 0.002061 -0.003935 0.082349 7 8 9 10 11 12 1 C -0.139761 0.051645 -0.015389 0.008338 -0.280812 0.106472 2 C 0.008338 -0.015389 0.051645 -0.139761 0.281796 -0.122253 3 C -0.012722 0.041839 -0.109847 0.504861 0.054738 -0.000423 4 C 0.037371 -0.095678 0.469468 -0.055358 0.036788 -0.012529 5 C -0.055358 0.469468 -0.095678 0.037371 0.014187 0.003447 6 C 0.504861 -0.109847 0.041839 -0.012722 -0.036232 0.001594 7 H 0.570093 -0.005232 -0.000432 0.000084 -0.000569 0.000027 8 H -0.005232 0.573931 -0.005018 -0.000432 0.000418 -0.000006 9 H -0.000432 -0.005018 0.573931 -0.005232 -0.001229 -0.000031 10 H 0.000084 -0.000432 -0.005232 0.570093 -0.009059 0.006216 11 N -0.000569 0.000418 -0.001229 -0.009059 6.778237 0.371279 12 H 0.000027 -0.000006 -0.000031 0.006216 0.371279 0.425609 13 H -0.000001 -0.000004 0.000027 -0.000283 0.357792 -0.028298 14 N -0.009059 -0.001229 0.000418 -0.000569 0.024312 -0.002716 15 H 0.006216 -0.000031 -0.000006 0.000027 -0.002716 -0.000021 16 H -0.000283 0.000027 -0.000004 -0.000001 0.018140 0.000227 13 14 15 16 1 C -0.086165 0.281796 -0.122253 0.016294 2 C 0.016294 -0.280812 0.106472 -0.086165 3 C 0.082349 -0.036232 0.001594 -0.042250 4 C -0.003935 0.014187 0.003447 0.002061 5 C 0.002061 0.036788 -0.012529 -0.003935 6 C -0.042250 0.054738 -0.000423 0.082349 7 H -0.000001 -0.009059 0.006216 -0.000283 8 H -0.000004 -0.001229 -0.000031 0.000027 9 H 0.000027 0.000418 -0.000006 -0.000004 10 H -0.000283 -0.000569 0.000027 -0.000001 11 N 0.357792 0.024312 -0.002716 0.018140 12 H -0.028298 -0.002716 -0.000021 0.000227 13 H 0.434438 0.018140 0.000227 -0.004255 14 N 0.018140 6.778237 0.371279 0.357792 15 H 0.000227 0.371279 0.425609 -0.028298 16 H -0.004255 0.357792 -0.028298 0.434438 Mulliken charges: 1 1 C 0.284198 2 C 0.284198 3 C -0.238847 4 C -0.135517 5 C -0.135517 6 C -0.238847 7 H 0.096427 8 H 0.095537 9 H 0.095537 10 H 0.096427 11 N -0.607066 12 H 0.251407 13 H 0.253861 14 N -0.607066 15 H 0.251407 16 H 0.253861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284198 2 C 0.284198 3 C -0.142420 4 C -0.039980 5 C -0.039980 6 C -0.142420 11 N -0.101798 14 N -0.101798 Electronic spatial extent (au): = 888.8455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6304 Tot= 1.6304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4034 YY= -37.9784 ZZ= -43.7883 XY= 3.3544 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3467 YY= 7.0783 ZZ= 1.2684 XY= 3.3544 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.3627 XYY= 0.0000 XXY= 0.0000 XXZ= -6.4566 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.7554 XYZ= -8.4563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.2346 YYYY= -376.8930 ZZZZ= -623.0756 XXXY= 2.0927 XXXZ= 0.0000 YYYX= 8.3105 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -100.1534 XXZZ= -137.0134 YYZZ= -168.6234 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.9086 N-N= 3.511536031022D+02 E-N=-1.500456016373D+03 KE= 3.416287686155D+02 Symmetry A KE= 1.722525352862D+02 Symmetry B KE= 1.693762333294D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.002363653 0.000210281 -0.001682953 2 6 -0.002354926 -0.000292230 0.001682953 3 6 0.000027746 -0.000140140 0.001924589 4 6 0.001186573 -0.000045737 0.000446977 5 6 0.001184269 0.000086913 -0.000446977 6 6 0.000022863 0.000141019 -0.001924589 7 1 -0.000139181 -0.000046703 0.000174545 8 1 0.000136629 -0.000016739 -0.000179297 9 1 0.000135965 0.000021474 0.000179297 10 1 -0.000140719 0.000041842 -0.000174545 11 7 0.001969987 -0.000593744 -0.000610062 12 1 -0.000163210 0.000747619 0.000556739 13 1 -0.000649295 -0.000437035 0.000425625 14 7 0.001948181 0.000661793 0.000610062 15 1 -0.000137151 -0.000752835 -0.000556739 16 1 -0.000664079 0.000414225 -0.000425625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002363653 RMS 0.000917325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003014319 RMS 0.000734370 Search for a local minimum. Step number 1 out of a maximum of 82 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 --- 0.01561 0.01561 0.01926 0.01953 0.02072 Eigenvalues --- 0.02195 0.02195 0.02195 0.02211 0.02212 Eigenvalues --- 0.02220 0.04986 0.04986 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22486 0.24456 0.24952 Eigenvalues --- 0.24974 0.35349 0.35349 0.35626 0.35626 Eigenvalues --- 0.41820 0.42579 0.44015 0.44015 0.45227 Eigenvalues --- 0.45227 0.45724 0.45751 0.45751 0.46977 Eigenvalues --- 0.46978 0.47254 RFO step: Lambda=-2.37092136D-04 EMin= 1.56055389D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01592938 RMS(Int)= 0.00021626 Iteration 2 RMS(Cart)= 0.00022323 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000688 ClnCor: largest displacement from symmetrization is 6.24D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66065 0.00301 0.00000 0.00691 0.00691 2.66756 R2 2.63067 0.00153 0.00000 0.00330 0.00330 2.63398 R3 2.66436 -0.00083 0.00000 -0.00189 -0.00189 2.66248 R4 2.63067 0.00153 0.00000 0.00330 0.00330 2.63398 R5 2.66436 -0.00083 0.00000 -0.00189 -0.00189 2.66248 R6 2.63020 0.00154 0.00000 0.00322 0.00322 2.63342 R7 2.05113 -0.00017 0.00000 -0.00049 -0.00049 2.05063 R8 2.62499 0.00141 0.00000 0.00286 0.00287 2.62786 R9 2.04671 0.00021 0.00000 0.00058 0.00058 2.04729 R10 2.63020 0.00154 0.00000 0.00322 0.00322 2.63342 R11 2.04671 0.00021 0.00000 0.00058 0.00058 2.04729 R12 2.05113 -0.00017 0.00000 -0.00049 -0.00049 2.05063 R13 1.91113 0.00065 0.00000 0.00142 0.00142 1.91255 R14 1.91713 0.00001 0.00000 0.00002 0.00002 1.91715 R15 1.91113 0.00065 0.00000 0.00142 0.00142 1.91255 R16 1.91713 0.00001 0.00000 0.00002 0.00002 1.91715 A1 2.08151 -0.00026 0.00000 -0.00078 -0.00080 2.08072 A2 2.06357 0.00166 0.00000 0.00640 0.00640 2.06997 A3 2.13689 -0.00140 0.00000 -0.00588 -0.00588 2.13101 A4 2.08151 -0.00026 0.00000 -0.00078 -0.00080 2.08072 A5 2.06357 0.00166 0.00000 0.00640 0.00640 2.06997 A6 2.13689 -0.00140 0.00000 -0.00588 -0.00588 2.13101 A7 2.11191 0.00019 0.00000 0.00089 0.00089 2.11280 A8 2.07735 -0.00024 0.00000 -0.00134 -0.00134 2.07601 A9 2.09386 0.00005 0.00000 0.00049 0.00049 2.09435 A10 2.08949 0.00008 0.00000 0.00004 0.00004 2.08953 A11 2.09100 -0.00013 0.00000 -0.00056 -0.00055 2.09045 A12 2.10265 0.00005 0.00000 0.00053 0.00053 2.10318 A13 2.08949 0.00008 0.00000 0.00004 0.00004 2.08953 A14 2.10265 0.00005 0.00000 0.00053 0.00053 2.10318 A15 2.09100 -0.00013 0.00000 -0.00056 -0.00055 2.09045 A16 2.11191 0.00019 0.00000 0.00089 0.00089 2.11280 A17 2.07735 -0.00024 0.00000 -0.00134 -0.00134 2.07601 A18 2.09386 0.00005 0.00000 0.00049 0.00049 2.09435 A19 1.97412 -0.00013 0.00000 -0.00059 -0.00059 1.97352 A20 1.96802 0.00126 0.00000 0.00810 0.00810 1.97612 A21 1.92015 -0.00063 0.00000 -0.00350 -0.00351 1.91665 A22 1.97412 -0.00013 0.00000 -0.00059 -0.00059 1.97352 A23 1.96802 0.00126 0.00000 0.00810 0.00810 1.97612 A24 1.92015 -0.00063 0.00000 -0.00350 -0.00351 1.91665 D1 -0.03473 0.00022 0.00000 0.01054 0.01053 -0.02420 D2 -3.12464 0.00037 0.00000 0.01624 0.01625 -3.10839 D3 -3.12464 0.00037 0.00000 0.01624 0.01625 -3.10839 D4 0.06864 0.00052 0.00000 0.02194 0.02197 0.09061 D5 0.02125 -0.00015 0.00000 -0.00695 -0.00695 0.01430 D6 -3.13322 -0.00008 0.00000 -0.00281 -0.00282 -3.13603 D7 3.10889 -0.00020 0.00000 -0.01251 -0.01249 3.09640 D8 -0.04558 -0.00013 0.00000 -0.00838 -0.00836 -0.05394 D9 -2.98135 0.00032 0.00000 0.02220 0.02219 -2.95916 D10 -0.78864 0.00039 0.00000 0.02363 0.02363 -0.76501 D11 0.21366 0.00043 0.00000 0.02791 0.02791 0.24158 D12 2.40637 0.00050 0.00000 0.02934 0.02935 2.43572 D13 0.02125 -0.00015 0.00000 -0.00695 -0.00695 0.01430 D14 -3.13322 -0.00008 0.00000 -0.00281 -0.00282 -3.13603 D15 3.10889 -0.00020 0.00000 -0.01251 -0.01249 3.09640 D16 -0.04558 -0.00013 0.00000 -0.00838 -0.00836 -0.05394 D17 -2.98135 0.00032 0.00000 0.02220 0.02219 -2.95916 D18 -0.78864 0.00039 0.00000 0.02363 0.02363 -0.76501 D19 0.21366 0.00043 0.00000 0.02791 0.02791 0.24158 D20 2.40637 0.00050 0.00000 0.02934 0.02935 2.43572 D21 0.00639 -0.00001 0.00000 -0.00042 -0.00042 0.00597 D22 3.13738 0.00003 0.00000 0.00179 0.00179 3.13917 D23 -3.12221 -0.00008 0.00000 -0.00458 -0.00457 -3.12679 D24 0.00879 -0.00004 0.00000 -0.00237 -0.00237 0.00642 D25 -0.02028 0.00008 0.00000 0.00413 0.00413 -0.01615 D26 3.13198 0.00004 0.00000 0.00191 0.00191 3.13389 D27 3.13198 0.00004 0.00000 0.00191 0.00191 3.13389 D28 0.00105 0.00000 0.00000 -0.00031 -0.00030 0.00075 D29 0.00639 -0.00001 0.00000 -0.00042 -0.00042 0.00597 D30 -3.12221 -0.00008 0.00000 -0.00458 -0.00457 -3.12679 D31 3.13738 0.00003 0.00000 0.00179 0.00179 3.13917 D32 0.00879 -0.00004 0.00000 -0.00237 -0.00237 0.00642 Item Value Threshold Converged? Maximum Force 0.003014 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.075605 0.001800 NO RMS Displacement 0.015949 0.001200 NO Predicted change in Energy=-1.194560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001162 0.000084 -0.001828 2 6 0 -0.001158 -0.000124 1.409785 3 6 0 1.215346 0.006182 2.090127 4 6 0 2.425300 0.029732 1.399169 5 6 0 2.424870 0.054503 0.008787 6 6 0 1.214828 0.036024 -0.682171 7 1 0 1.209571 0.041310 -1.767294 8 1 0 3.358006 0.080158 -0.541039 9 1 0 3.358765 0.036495 1.948995 10 1 0 1.210276 0.000716 3.175250 11 7 0 -1.235732 -0.077696 2.084225 12 1 0 -1.156425 0.096392 3.078058 13 1 0 -1.948018 0.524607 1.685332 14 7 0 -1.237685 0.034739 -0.676269 15 1 0 -1.152381 -0.136490 -1.670102 16 1 0 -1.928627 -0.591934 -0.277376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411613 0.000000 3 C 2.419960 1.393840 0.000000 4 C 2.802033 2.426665 1.393544 0.000000 5 C 2.426665 2.802033 2.407749 1.390602 0.000000 6 C 1.393840 2.419960 2.772458 2.407749 1.393544 7 H 2.141131 3.400207 3.857585 3.391846 2.152113 8 H 3.403112 3.885376 3.394039 2.153344 1.083380 9 H 3.885376 3.403112 2.148273 1.083380 2.153344 10 H 3.400207 2.141131 1.085149 2.152113 3.391846 11 N 2.425249 1.408922 2.452520 3.726124 4.210098 12 H 3.290837 2.031525 2.570884 3.956244 4.716763 13 H 2.629046 2.035076 3.231021 4.410522 4.706798 14 N 1.408922 2.425249 3.697448 4.210098 3.726124 15 H 2.031525 3.290837 4.445875 4.716763 3.956244 16 H 2.035076 2.629046 3.980877 4.706798 4.410522 6 7 8 9 10 6 C 0.000000 7 H 1.085149 0.000000 8 H 2.148273 2.474062 0.000000 9 H 3.394039 4.293002 2.490418 0.000000 10 H 3.857585 4.942711 4.293002 2.474062 0.000000 11 N 3.697448 4.563756 5.293332 4.597905 2.679448 12 H 4.445875 5.392439 5.786037 4.654601 2.370628 13 H 3.980877 4.703676 5.771322 5.335702 3.531167 14 N 2.452520 2.679448 4.597905 5.293332 4.563756 15 H 2.570884 2.370628 4.654601 5.786037 5.392439 16 H 3.231021 3.531167 5.335702 5.771322 4.703676 11 12 13 14 15 11 N 0.000000 12 H 1.012077 0.000000 13 H 1.014513 1.658214 0.000000 14 N 2.762784 3.755712 2.514300 0.000000 15 H 3.755712 4.753868 3.511271 1.012077 0.000000 16 H 2.514300 3.511271 2.258154 1.014513 1.658214 16 16 H 0.000000 Stoichiometry C6H8N2 Framework group C2[X(C6H8N2)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002486 0.705802 -0.506502 2 6 0 -0.002486 -0.705802 -0.506502 3 6 0 0.009836 -1.386194 0.709929 4 6 0 0.009836 -0.695231 1.920109 5 6 0 -0.009836 0.695231 1.920109 6 6 0 -0.009836 1.386194 0.709929 7 1 0 -0.011229 2.471330 0.704764 8 1 0 -0.017265 1.245089 2.853550 9 1 0 0.017265 -1.245089 2.853550 10 1 0 0.011229 -2.471330 0.704764 11 7 0 0.051160 -1.380444 -1.742236 12 1 0 -0.125171 -2.373636 -1.659919 13 1 0 -0.561953 -0.979298 -2.443957 14 7 0 -0.051160 1.380444 -1.742236 15 1 0 0.125171 2.373636 -1.659919 16 1 0 0.561953 0.979298 -2.443957 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3136563 2.2215889 1.3351654 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted cartesian basis functions of B symmetry. There are 132 symmetry adapted basis functions of A symmetry. There are 132 symmetry adapted basis functions of B symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7682938405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 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= 16. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.002486 0.705802 -0.506502 2 C 2 1.9255 1.100 -0.002486 -0.705802 -0.506502 3 C 3 1.9255 1.100 0.009836 -1.386194 0.709929 4 C 4 1.9255 1.100 0.009836 -0.695231 1.920109 5 C 5 1.9255 1.100 -0.009836 0.695231 1.920109 6 C 6 1.9255 1.100 -0.009836 1.386194 0.709929 7 H 7 1.4430 1.100 -0.011229 2.471330 0.704764 8 H 8 1.4430 1.100 -0.017265 1.245089 2.853550 9 H 9 1.4430 1.100 0.017265 -1.245089 2.853550 10 H 10 1.4430 1.100 0.011229 -2.471330 0.704764 11 N 11 1.8300 1.100 0.051160 -1.380444 -1.742236 12 H 12 1.4430 1.100 -0.125171 -2.373636 -1.659919 13 H 13 1.4430 1.100 -0.561953 -0.979298 -2.443957 14 N 14 1.8300 1.100 -0.051160 1.380444 -1.742236 15 H 15 1.4430 1.100 0.125171 2.373636 -1.659919 16 H 16 1.4430 1.100 0.561953 0.979298 -2.443957 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.04D-06 NBF= 132 132 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 132 132 Initial guess from the checkpoint file: "/scratch/webmo-13362/402045/Gau-2562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001899 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 5070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1147 893. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 5.04D-11 for 1049 1001. Error on total polarization charges = 0.01629 SCF Done: E(RB3LYP) = -343.080432786 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000871378 0.000500597 0.000165375 2 6 -0.000853470 -0.000530553 -0.000165375 3 6 0.000167534 -0.000293635 -0.000100507 4 6 0.000002734 -0.000012589 -0.000079296 5 6 0.000002295 0.000012676 0.000079296 6 6 0.000157237 0.000299276 0.000100507 7 1 -0.000063221 -0.000017889 0.000034434 8 1 -0.000042217 -0.000061063 -0.000012716 9 1 -0.000044312 0.000059560 0.000012716 10 1 -0.000063805 0.000015683 -0.000034434 11 7 0.001139331 0.000120372 -0.000401876 12 1 -0.000240255 0.000330061 -0.000021650 13 1 -0.000099891 -0.000141873 0.000317286 14 7 0.001142823 -0.000080737 0.000401876 15 1 -0.000228649 -0.000338204 0.000021650 16 1 -0.000104757 0.000138319 -0.000317286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142823 RMS 0.000350669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769949 RMS 0.000210170 Search for a local minimum. Step number 2 out of a maximum of 82 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 DE= -1.36D-04 DEPred=-1.19D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 5.0454D-01 2.6118D-01 Trust test= 1.14D+00 RLast= 8.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01242 0.01561 0.01953 0.01956 0.02193 Eigenvalues --- 0.02195 0.02195 0.02208 0.02211 0.02215 Eigenvalues --- 0.02388 0.04943 0.04973 0.14777 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16089 0.21999 0.22263 0.23647 0.24452 Eigenvalues --- 0.24969 0.35342 0.35349 0.35626 0.35640 Eigenvalues --- 0.41801 0.42588 0.43235 0.44015 0.45216 Eigenvalues --- 0.45227 0.45737 0.45751 0.46239 0.46978 Eigenvalues --- 0.47216 0.49882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.43917618D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17844 -0.17844 Iteration 1 RMS(Cart)= 0.00542936 RMS(Int)= 0.00002944 Iteration 2 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 ClnCor: largest displacement from symmetrization is 1.40D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66756 -0.00026 0.00123 -0.00111 0.00012 2.66768 R2 2.63398 0.00006 0.00059 -0.00005 0.00054 2.63451 R3 2.66248 -0.00077 -0.00034 -0.00195 -0.00229 2.66019 R4 2.63398 0.00006 0.00059 -0.00005 0.00054 2.63451 R5 2.66248 -0.00077 -0.00034 -0.00195 -0.00229 2.66019 R6 2.63342 -0.00011 0.00057 -0.00045 0.00013 2.63354 R7 2.05063 -0.00003 -0.00009 -0.00009 -0.00017 2.05046 R8 2.62786 -0.00021 0.00051 -0.00068 -0.00017 2.62769 R9 2.04729 -0.00003 0.00010 -0.00014 -0.00003 2.04726 R10 2.63342 -0.00011 0.00057 -0.00045 0.00013 2.63354 R11 2.04729 -0.00003 0.00010 -0.00014 -0.00003 2.04726 R12 2.05063 -0.00003 -0.00009 -0.00009 -0.00017 2.05046 R13 1.91255 0.00002 0.00025 -0.00004 0.00022 1.91276 R14 1.91715 -0.00014 0.00000 -0.00035 -0.00035 1.91680 R15 1.91255 0.00002 0.00025 -0.00004 0.00022 1.91276 R16 1.91715 -0.00014 0.00000 -0.00035 -0.00035 1.91680 A1 2.08072 -0.00010 -0.00014 -0.00042 -0.00056 2.08015 A2 2.06997 0.00048 0.00114 0.00201 0.00315 2.07311 A3 2.13101 -0.00038 -0.00105 -0.00134 -0.00239 2.12862 A4 2.08072 -0.00010 -0.00014 -0.00042 -0.00056 2.08015 A5 2.06997 0.00048 0.00114 0.00201 0.00315 2.07311 A6 2.13101 -0.00038 -0.00105 -0.00134 -0.00239 2.12862 A7 2.11280 0.00017 0.00016 0.00082 0.00098 2.11377 A8 2.07601 -0.00015 -0.00024 -0.00085 -0.00109 2.07492 A9 2.09435 -0.00002 0.00009 0.00000 0.00009 2.09444 A10 2.08953 -0.00007 0.00001 -0.00042 -0.00041 2.08912 A11 2.09045 0.00000 -0.00010 -0.00001 -0.00011 2.09034 A12 2.10318 0.00007 0.00009 0.00041 0.00051 2.10369 A13 2.08953 -0.00007 0.00001 -0.00042 -0.00041 2.08912 A14 2.10318 0.00007 0.00009 0.00041 0.00051 2.10369 A15 2.09045 0.00000 -0.00010 -0.00001 -0.00011 2.09034 A16 2.11280 0.00017 0.00016 0.00082 0.00098 2.11377 A17 2.07601 -0.00015 -0.00024 -0.00085 -0.00109 2.07492 A18 2.09435 -0.00002 0.00009 0.00000 0.00009 2.09444 A19 1.97352 0.00013 -0.00011 0.00056 0.00046 1.97398 A20 1.97612 0.00039 0.00144 0.00200 0.00344 1.97956 A21 1.91665 -0.00039 -0.00063 -0.00331 -0.00394 1.91271 A22 1.97352 0.00013 -0.00011 0.00056 0.00046 1.97398 A23 1.97612 0.00039 0.00144 0.00200 0.00344 1.97956 A24 1.91665 -0.00039 -0.00063 -0.00331 -0.00394 1.91271 D1 -0.02420 -0.00003 0.00188 -0.00217 -0.00029 -0.02449 D2 -3.10839 -0.00009 0.00290 -0.00696 -0.00407 -3.11245 D3 -3.10839 -0.00009 0.00290 -0.00696 -0.00407 -3.11245 D4 0.09061 -0.00016 0.00392 -0.01176 -0.00784 0.08277 D5 0.01430 0.00003 -0.00124 0.00176 0.00052 0.01483 D6 -3.13603 -0.00003 -0.00050 -0.00168 -0.00218 -3.13822 D7 3.09640 0.00012 -0.00223 0.00684 0.00461 3.10101 D8 -0.05394 0.00006 -0.00149 0.00340 0.00191 -0.05203 D9 -2.95916 0.00022 0.00396 0.01240 0.01636 -2.94280 D10 -0.76501 0.00012 0.00422 0.00999 0.01421 -0.75081 D11 0.24158 0.00015 0.00498 0.00743 0.01241 0.25398 D12 2.43572 0.00005 0.00524 0.00502 0.01025 2.44598 D13 0.01430 0.00003 -0.00124 0.00176 0.00052 0.01483 D14 -3.13603 -0.00003 -0.00050 -0.00168 -0.00218 -3.13822 D15 3.09640 0.00012 -0.00223 0.00684 0.00461 3.10101 D16 -0.05394 0.00006 -0.00149 0.00340 0.00191 -0.05203 D17 -2.95916 0.00022 0.00396 0.01240 0.01636 -2.94280 D18 -0.76501 0.00012 0.00422 0.00999 0.01421 -0.75081 D19 0.24158 0.00015 0.00498 0.00743 0.01241 0.25398 D20 2.43572 0.00005 0.00524 0.00502 0.01025 2.44598 D21 0.00597 -0.00002 -0.00007 -0.00086 -0.00094 0.00503 D22 3.13917 -0.00004 0.00032 -0.00224 -0.00192 3.13725 D23 -3.12679 0.00005 -0.00082 0.00262 0.00180 -3.12498 D24 0.00642 0.00002 -0.00042 0.00124 0.00082 0.00724 D25 -0.01615 0.00001 0.00074 0.00040 0.00114 -0.01502 D26 3.13389 0.00004 0.00034 0.00179 0.00213 3.13602 D27 3.13389 0.00004 0.00034 0.00179 0.00213 3.13602 D28 0.00075 0.00006 -0.00005 0.00318 0.00312 0.00387 D29 0.00597 -0.00002 -0.00007 -0.00086 -0.00094 0.00503 D30 -3.12679 0.00005 -0.00082 0.00262 0.00180 -3.12498 D31 3.13917 -0.00004 0.00032 -0.00224 -0.00192 3.13725 D32 0.00642 0.00002 -0.00042 0.00124 0.00082 0.00724 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.023947 0.001800 NO RMS Displacement 0.005430 0.001200 NO Predicted change in Energy=-1.751471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002157 0.002153 -0.001857 2 6 0 -0.002081 -0.002226 1.409813 3 6 0 1.215091 0.001896 2.089560 4 6 0 2.425349 0.027925 1.399090 5 6 0 2.424856 0.056311 0.008866 6 6 0 1.214424 0.040298 -0.681604 7 1 0 1.208596 0.046701 -1.766627 8 1 0 3.357696 0.081943 -0.541430 9 1 0 3.358516 0.034700 1.949386 10 1 0 1.209489 -0.004706 3.174583 11 7 0 -1.233729 -0.076774 2.087406 12 1 0 -1.153280 0.109064 3.079134 13 1 0 -1.950863 0.518382 1.686947 14 7 0 -1.235651 0.033887 -0.679450 15 1 0 -1.148797 -0.149045 -1.671177 16 1 0 -1.931686 -0.585812 -0.278991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411676 0.000000 3 C 2.419859 1.394123 0.000000 4 C 2.802873 2.427640 1.393611 0.000000 5 C 2.427640 2.802873 2.407443 1.390514 0.000000 6 C 1.394123 2.419859 2.771430 2.407443 1.393611 7 H 2.140635 3.399691 3.856452 3.391549 2.152151 8 H 3.403838 3.886198 3.394006 2.153557 1.083362 9 H 3.886198 3.403838 2.148254 1.083362 2.153557 10 H 3.399691 2.140635 1.085057 2.152151 3.391549 11 N 2.426524 1.407710 2.450084 3.724727 4.209903 12 H 3.290747 2.030832 2.569031 3.954202 4.715123 13 H 2.629830 2.036072 3.232974 4.413008 4.709181 14 N 1.407710 2.426524 3.697915 4.209903 3.724727 15 H 2.030832 3.290747 4.444536 4.715123 3.954202 16 H 2.036072 2.629830 3.982165 4.709181 4.413008 6 7 8 9 10 6 C 0.000000 7 H 1.085057 0.000000 8 H 2.148254 2.474061 0.000000 9 H 3.394006 4.293140 2.491265 0.000000 10 H 3.856452 4.941477 4.293140 2.474061 0.000000 11 N 3.697915 4.564402 5.293123 4.595671 2.675156 12 H 4.444536 5.391079 5.784299 4.651684 2.367431 13 H 3.982165 4.704448 5.773815 5.337821 3.531926 14 N 2.450084 2.675156 4.595671 5.293123 4.564402 15 H 2.569031 2.367431 4.651684 5.784299 5.391079 16 H 3.232974 3.531926 5.337821 5.773815 4.704448 11 12 13 14 15 11 N 0.000000 12 H 1.012191 0.000000 13 H 1.014327 1.655858 0.000000 14 N 2.769068 3.760237 2.519146 0.000000 15 H 3.760237 4.757320 3.516500 1.012191 0.000000 16 H 2.519146 3.516500 2.254889 1.014327 1.655858 16 16 H 0.000000 Stoichiometry C6H8N2 Framework group C2[X(C6H8N2)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002930 0.705832 -0.507659 2 6 0 -0.002930 -0.705832 -0.507659 3 6 0 0.009152 -1.385685 0.709401 4 6 0 0.009152 -0.695197 1.919928 5 6 0 -0.009152 0.695197 1.919928 6 6 0 -0.009152 1.385685 0.709401 7 1 0 -0.007785 2.470726 0.703685 8 1 0 -0.014590 1.245547 2.853072 9 1 0 0.014590 -1.245547 2.853072 10 1 0 0.007785 -2.470726 0.703685 11 7 0 0.045302 -1.383793 -1.740416 12 1 0 -0.146300 -2.374157 -1.656752 13 1 0 -0.559296 -0.978938 -2.447107 14 7 0 -0.045302 1.383793 -1.740416 15 1 0 0.146300 2.374157 -1.656752 16 1 0 0.559296 0.978938 -2.447107 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090145 2.2234528 1.3350273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted cartesian basis functions of B symmetry. There are 132 symmetry adapted basis functions of A symmetry. There are 132 symmetry adapted basis functions of B symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7733112960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 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= 16. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.002930 0.705832 -0.507659 2 C 2 1.9255 1.100 -0.002930 -0.705832 -0.507659 3 C 3 1.9255 1.100 0.009152 -1.385685 0.709401 4 C 4 1.9255 1.100 0.009152 -0.695197 1.919928 5 C 5 1.9255 1.100 -0.009152 0.695197 1.919928 6 C 6 1.9255 1.100 -0.009152 1.385685 0.709401 7 H 7 1.4430 1.100 -0.007785 2.470726 0.703685 8 H 8 1.4430 1.100 -0.014590 1.245547 2.853072 9 H 9 1.4430 1.100 0.014590 -1.245547 2.853072 10 H 10 1.4430 1.100 0.007785 -2.470726 0.703685 11 N 11 1.8300 1.100 0.045302 -1.383793 -1.740416 12 H 12 1.4430 1.100 -0.146300 -2.374157 -1.656752 13 H 13 1.4430 1.100 -0.559296 -0.978938 -2.447107 14 N 14 1.8300 1.100 -0.045302 1.383793 -1.740416 15 H 15 1.4430 1.100 0.146300 2.374157 -1.656752 16 H 16 1.4430 1.100 0.559296 0.978938 -2.447107 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.04D-06 NBF= 132 132 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 132 132 Initial guess from the checkpoint file: "/scratch/webmo-13362/402045/Gau-2562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001407 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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= 5070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 5.34D-15 for 734 347. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 4.84D-10 for 1049 1001. Iteration 2 A*A^-1 deviation from unit magnitude is 7.22D-15 for 63. Iteration 2 A*A^-1 deviation from orthogonality is 8.53D-15 for 916 98. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 429. Iteration 2 A^-1*A deviation from orthogonality is 6.62D-16 for 1225 766. Error on total polarization charges = 0.01630 SCF Done: E(RB3LYP) = -343.080451572 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000120080 -0.000156680 0.000395511 2 6 -0.000125448 0.000152416 -0.000395511 3 6 0.000240041 -0.000038131 -0.000249286 4 6 -0.000184898 -0.000030934 0.000083999 5 6 -0.000185861 0.000024495 -0.000083999 6 6 0.000238572 0.000046443 0.000249286 7 1 -0.000014951 0.000047157 -0.000029844 8 1 -0.000028624 0.000016243 -0.000000759 9 1 -0.000028043 -0.000017227 0.000000759 10 1 -0.000013304 -0.000047648 0.000029844 11 7 0.000184542 0.000010884 0.000065123 12 1 -0.000078673 0.000021439 -0.000039755 13 1 0.000005931 -0.000059288 -0.000041948 14 7 0.000184809 -0.000004469 -0.000065123 15 1 -0.000077881 -0.000024158 0.000039755 16 1 0.000003868 0.000059458 0.000041948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395511 RMS 0.000131528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471045 RMS 0.000082729 Search for a local minimum. Step number 3 out of a maximum of 82 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 DE= -1.88D-05 DEPred=-1.75D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 5.0454D-01 1.2558D-01 Trust test= 1.07D+00 RLast= 4.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00928 0.01561 0.01952 0.02020 0.02195 Eigenvalues --- 0.02195 0.02201 0.02211 0.02214 0.02239 Eigenvalues --- 0.02422 0.04932 0.05024 0.15058 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16304 0.22000 0.22187 0.24454 0.24508 Eigenvalues --- 0.24973 0.35349 0.35364 0.35626 0.35642 Eigenvalues --- 0.42249 0.42585 0.42909 0.44015 0.45224 Eigenvalues --- 0.45227 0.45739 0.45751 0.46286 0.46978 Eigenvalues --- 0.47456 0.51199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.03421867D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12761 -0.10826 -0.01935 Iteration 1 RMS(Cart)= 0.00243845 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 5.11D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66768 -0.00047 0.00015 -0.00113 -0.00098 2.66670 R2 2.63451 -0.00002 0.00013 -0.00002 0.00011 2.63462 R3 2.66019 -0.00011 -0.00033 -0.00024 -0.00056 2.65962 R4 2.63451 -0.00002 0.00013 -0.00002 0.00011 2.63462 R5 2.66019 -0.00011 -0.00033 -0.00024 -0.00056 2.65962 R6 2.63354 -0.00027 0.00008 -0.00060 -0.00052 2.63302 R7 2.05046 0.00003 -0.00003 0.00009 0.00006 2.05052 R8 2.62769 -0.00008 0.00003 -0.00014 -0.00011 2.62758 R9 2.04726 -0.00002 0.00001 -0.00007 -0.00006 2.04720 R10 2.63354 -0.00027 0.00008 -0.00060 -0.00052 2.63302 R11 2.04726 -0.00002 0.00001 -0.00007 -0.00006 2.04720 R12 2.05046 0.00003 -0.00003 0.00009 0.00006 2.05052 R13 1.91276 -0.00004 0.00006 -0.00009 -0.00003 1.91273 R14 1.91680 -0.00002 -0.00004 -0.00004 -0.00008 1.91672 R15 1.91276 -0.00004 0.00006 -0.00009 -0.00003 1.91273 R16 1.91680 -0.00002 -0.00004 -0.00004 -0.00008 1.91672 A1 2.08015 -0.00001 -0.00009 -0.00008 -0.00017 2.07998 A2 2.07311 -0.00004 0.00053 -0.00022 0.00030 2.07342 A3 2.12862 0.00005 -0.00042 0.00020 -0.00022 2.12840 A4 2.08015 -0.00001 -0.00009 -0.00008 -0.00017 2.07998 A5 2.07311 -0.00004 0.00053 -0.00022 0.00030 2.07342 A6 2.12862 0.00005 -0.00042 0.00020 -0.00022 2.12840 A7 2.11377 0.00004 0.00014 0.00021 0.00035 2.11413 A8 2.07492 -0.00004 -0.00017 -0.00020 -0.00036 2.07456 A9 2.09444 -0.00001 0.00002 -0.00001 0.00001 2.09445 A10 2.08912 -0.00004 -0.00005 -0.00016 -0.00021 2.08890 A11 2.09034 0.00000 -0.00002 -0.00003 -0.00005 2.09029 A12 2.10369 0.00003 0.00008 0.00019 0.00026 2.10395 A13 2.08912 -0.00004 -0.00005 -0.00016 -0.00021 2.08890 A14 2.10369 0.00003 0.00008 0.00019 0.00026 2.10395 A15 2.09034 0.00000 -0.00002 -0.00003 -0.00005 2.09029 A16 2.11377 0.00004 0.00014 0.00021 0.00035 2.11413 A17 2.07492 -0.00004 -0.00017 -0.00020 -0.00036 2.07456 A18 2.09444 -0.00001 0.00002 -0.00001 0.00001 2.09445 A19 1.97398 0.00012 0.00005 0.00094 0.00098 1.97497 A20 1.97956 -0.00005 0.00060 -0.00019 0.00040 1.97996 A21 1.91271 -0.00002 -0.00057 0.00011 -0.00046 1.91224 A22 1.97398 0.00012 0.00005 0.00094 0.00098 1.97497 A23 1.97956 -0.00005 0.00060 -0.00019 0.00040 1.97996 A24 1.91271 -0.00002 -0.00057 0.00011 -0.00046 1.91224 D1 -0.02449 -0.00005 0.00017 -0.00291 -0.00275 -0.02724 D2 -3.11245 -0.00002 -0.00020 -0.00068 -0.00089 -3.11334 D3 -3.11245 -0.00002 -0.00020 -0.00068 -0.00089 -3.11334 D4 0.08277 0.00002 -0.00058 0.00155 0.00097 0.08374 D5 0.01483 0.00003 -0.00007 0.00180 0.00173 0.01655 D6 -3.13822 0.00005 -0.00033 0.00248 0.00214 -3.13607 D7 3.10101 -0.00001 0.00035 -0.00052 -0.00017 3.10084 D8 -0.05203 0.00001 0.00008 0.00016 0.00024 -0.05179 D9 -2.94280 0.00002 0.00252 0.00199 0.00451 -2.93829 D10 -0.75081 0.00005 0.00227 0.00276 0.00503 -0.74578 D11 0.25398 0.00005 0.00212 0.00429 0.00642 0.26040 D12 2.44598 0.00009 0.00188 0.00506 0.00694 2.45292 D13 0.01483 0.00003 -0.00007 0.00180 0.00173 0.01655 D14 -3.13822 0.00005 -0.00033 0.00248 0.00214 -3.13607 D15 3.10101 -0.00001 0.00035 -0.00052 -0.00017 3.10084 D16 -0.05203 0.00001 0.00008 0.00016 0.00024 -0.05179 D17 -2.94280 0.00002 0.00252 0.00199 0.00451 -2.93829 D18 -0.75081 0.00005 0.00227 0.00276 0.00503 -0.74578 D19 0.25398 0.00005 0.00212 0.00429 0.00642 0.26040 D20 2.44598 0.00009 0.00188 0.00506 0.00694 2.45292 D21 0.00503 0.00001 -0.00013 0.00051 0.00038 0.00542 D22 3.13725 0.00000 -0.00021 0.00001 -0.00020 3.13705 D23 -3.12498 0.00000 0.00014 -0.00017 -0.00003 -3.12502 D24 0.00724 -0.00001 0.00006 -0.00068 -0.00062 0.00662 D25 -0.01502 -0.00003 0.00022 -0.00167 -0.00144 -0.01646 D26 3.13602 -0.00002 0.00031 -0.00116 -0.00085 3.13517 D27 3.13602 -0.00002 0.00031 -0.00116 -0.00085 3.13517 D28 0.00387 -0.00001 0.00039 -0.00066 -0.00026 0.00361 D29 0.00503 0.00001 -0.00013 0.00051 0.00038 0.00542 D30 -3.12498 0.00000 0.00014 -0.00017 -0.00003 -3.12502 D31 3.13725 0.00000 -0.00021 0.00001 -0.00020 3.13705 D32 0.00724 -0.00001 0.00006 -0.00068 -0.00062 0.00662 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.009096 0.001800 NO RMS Displacement 0.002439 0.001200 NO Predicted change in Energy=-2.182579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001906 0.001752 -0.001598 2 6 0 -0.001844 -0.001817 1.409555 3 6 0 1.215494 0.001024 2.089128 4 6 0 2.425653 0.027047 1.399042 5 6 0 2.425130 0.057199 0.008914 6 6 0 1.214796 0.041184 -0.681172 7 1 0 1.208710 0.048987 -1.766217 8 1 0 3.357783 0.083656 -0.541595 9 1 0 3.358663 0.032992 1.949552 10 1 0 1.209682 -0.006986 3.174173 11 7 0 -1.232999 -0.076547 2.087404 12 1 0 -1.153982 0.113855 3.078362 13 1 0 -1.952098 0.514362 1.684303 14 7 0 -1.234914 0.033686 -0.679448 15 1 0 -1.149333 -0.153858 -1.670406 16 1 0 -1.933060 -0.581837 -0.276346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411158 0.000000 3 C 2.419339 1.394180 0.000000 4 C 2.802763 2.427692 1.393335 0.000000 5 C 2.427692 2.802763 2.407004 1.390456 0.000000 6 C 1.394180 2.419339 2.770591 2.407004 1.393335 7 H 2.140491 3.399051 3.855650 3.391209 2.151937 8 H 3.403794 3.886050 3.393662 2.153636 1.083329 9 H 3.886050 3.403794 2.147947 1.083329 2.153636 10 H 3.399051 2.140491 1.085090 2.151937 3.391209 11 N 2.426036 1.407411 2.449722 3.724286 4.209503 12 H 3.290289 2.031187 2.570161 3.954926 4.715375 13 H 2.628361 2.036030 3.234352 4.414018 4.709145 14 N 1.407411 2.426036 3.697374 4.209503 3.724286 15 H 2.031187 3.290289 4.444152 4.715375 3.954926 16 H 2.036030 2.628361 3.981028 4.709145 4.414018 6 7 8 9 10 6 C 0.000000 7 H 1.085090 0.000000 8 H 2.147947 2.473745 0.000000 9 H 3.393662 4.292958 2.491662 0.000000 10 H 3.855650 4.940708 4.292958 2.473745 0.000000 11 N 3.697374 4.563781 5.292691 4.595037 2.674434 12 H 4.444152 5.390405 5.784551 4.652388 2.368690 13 H 3.981028 4.702485 5.773644 5.339125 3.533889 14 N 2.449722 2.674434 4.595037 5.292691 4.563781 15 H 2.570161 2.368690 4.652388 5.784551 5.390405 16 H 3.234352 3.533889 5.339125 5.773644 4.702485 11 12 13 14 15 11 N 0.000000 12 H 1.012173 0.000000 13 H 1.014282 1.655535 0.000000 14 N 2.769047 3.759536 2.516489 0.000000 15 H 3.759536 4.756310 3.513548 1.012173 0.000000 16 H 2.516489 3.513548 2.246366 1.014282 1.655535 16 16 H 0.000000 Stoichiometry C6H8N2 Framework group C2[X(C6H8N2)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003332 0.705571 -0.507726 2 6 0 -0.003332 -0.705571 -0.507726 3 6 0 0.010037 -1.385259 0.709477 4 6 0 0.010037 -0.695155 1.919907 5 6 0 -0.010037 0.695155 1.919907 6 6 0 -0.010037 1.385259 0.709477 7 1 0 -0.010076 2.470333 0.703527 8 1 0 -0.016302 1.245725 2.852879 9 1 0 0.016302 -1.245725 2.852879 10 1 0 0.010076 -2.470333 0.703527 11 7 0 0.045091 -1.383789 -1.739993 12 1 0 -0.151093 -2.373351 -1.657682 13 1 0 -0.555278 -0.976323 -2.448722 14 7 0 -0.045091 1.383789 -1.739993 15 1 0 0.151093 2.373351 -1.657682 16 1 0 0.555278 0.976323 -2.448722 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3104338 2.2237020 1.3353071 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted cartesian basis functions of B symmetry. There are 132 symmetry adapted basis functions of A symmetry. There are 132 symmetry adapted basis functions of B symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8162868383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 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= 16. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.003332 0.705571 -0.507726 2 C 2 1.9255 1.100 -0.003332 -0.705571 -0.507726 3 C 3 1.9255 1.100 0.010037 -1.385259 0.709477 4 C 4 1.9255 1.100 0.010037 -0.695155 1.919907 5 C 5 1.9255 1.100 -0.010037 0.695155 1.919907 6 C 6 1.9255 1.100 -0.010037 1.385259 0.709477 7 H 7 1.4430 1.100 -0.010076 2.470333 0.703527 8 H 8 1.4430 1.100 -0.016302 1.245725 2.852879 9 H 9 1.4430 1.100 0.016302 -1.245725 2.852879 10 H 10 1.4430 1.100 0.010076 -2.470333 0.703527 11 N 11 1.8300 1.100 0.045091 -1.383789 -1.739993 12 H 12 1.4430 1.100 -0.151093 -2.373351 -1.657682 13 H 13 1.4430 1.100 -0.555278 -0.976323 -2.448722 14 N 14 1.8300 1.100 -0.045091 1.383789 -1.739993 15 H 15 1.4430 1.100 0.151093 2.373351 -1.657682 16 H 16 1.4430 1.100 0.555278 0.976323 -2.448722 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.04D-06 NBF= 132 132 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 132 132 Initial guess from the checkpoint file: "/scratch/webmo-13362/402045/Gau-2562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000067 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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= 5054412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 5.04D-15 for 1264 604. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-10 for 1147 1100. Iteration 2 A*A^-1 deviation from unit magnitude is 7.99D-15 for 31. Iteration 2 A*A^-1 deviation from orthogonality is 7.79D-15 for 732 347. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 834. Iteration 2 A^-1*A deviation from orthogonality is 6.76D-16 for 940 86. Error on total polarization charges = 0.01631 SCF Done: E(RB3LYP) = -343.080453717 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000013160 0.000042231 0.000129292 2 6 0.000014619 -0.000041748 -0.000129292 3 6 0.000105002 -0.000023178 -0.000033516 4 6 -0.000087173 0.000051732 0.000108452 5 6 -0.000085324 -0.000054728 -0.000108452 6 6 0.000104134 0.000026810 0.000033516 7 1 -0.000001789 0.000022228 -0.000015230 8 1 -0.000002458 0.000016047 0.000001150 9 1 -0.000001900 -0.000016123 -0.000001150 10 1 -0.000001016 -0.000022277 0.000015230 11 7 -0.000053549 0.000056891 0.000124927 12 1 -0.000005791 -0.000028918 -0.000028453 13 1 0.000030311 -0.000005354 -0.000027601 14 7 -0.000051541 -0.000058716 -0.000124927 15 1 -0.000006792 0.000028699 0.000028453 16 1 0.000030107 0.000006403 0.000027601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129292 RMS 0.000057551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097700 RMS 0.000027328 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.14D-06 DEPred=-2.18D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 5.0454D-01 5.2479D-02 Trust test= 9.82D-01 RLast= 1.75D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00877 0.01561 0.01952 0.02007 0.02179 Eigenvalues --- 0.02195 0.02195 0.02206 0.02211 0.02240 Eigenvalues --- 0.02682 0.04923 0.05040 0.15313 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16042 0.21999 0.22154 0.24292 0.24453 Eigenvalues --- 0.24971 0.35347 0.35349 0.35626 0.35637 Eigenvalues --- 0.42116 0.42582 0.43593 0.44015 0.45173 Eigenvalues --- 0.45227 0.45563 0.45751 0.45794 0.46978 Eigenvalues --- 0.46982 0.49787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.22382635D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01231 0.03736 -0.07818 0.02851 Iteration 1 RMS(Cart)= 0.00073604 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66670 -0.00004 -0.00020 0.00007 -0.00013 2.66657 R2 2.63462 0.00002 -0.00007 0.00014 0.00008 2.63470 R3 2.65962 0.00006 -0.00007 0.00016 0.00010 2.65972 R4 2.63462 0.00002 -0.00007 0.00014 0.00008 2.63470 R5 2.65962 0.00006 -0.00007 0.00016 0.00010 2.65972 R6 2.63302 -0.00010 -0.00009 -0.00014 -0.00023 2.63279 R7 2.05052 0.00002 0.00001 0.00004 0.00005 2.05057 R8 2.62758 0.00006 -0.00009 0.00024 0.00015 2.62773 R9 2.04720 0.00000 -0.00002 0.00001 -0.00001 2.04719 R10 2.63302 -0.00010 -0.00009 -0.00014 -0.00023 2.63279 R11 2.04720 0.00000 -0.00002 0.00001 -0.00001 2.04719 R12 2.05052 0.00002 0.00001 0.00004 0.00005 2.05057 R13 1.91273 -0.00003 -0.00003 -0.00004 -0.00007 1.91266 R14 1.91672 -0.00001 -0.00002 -0.00001 -0.00003 1.91669 R15 1.91273 -0.00003 -0.00003 -0.00004 -0.00007 1.91266 R16 1.91672 -0.00001 -0.00002 -0.00001 -0.00003 1.91669 A1 2.07998 0.00000 -0.00001 0.00001 0.00000 2.07998 A2 2.07342 0.00002 -0.00002 0.00015 0.00013 2.07355 A3 2.12840 -0.00002 0.00005 -0.00015 -0.00011 2.12829 A4 2.07998 0.00000 -0.00001 0.00001 0.00000 2.07998 A5 2.07342 0.00002 -0.00002 0.00015 0.00013 2.07355 A6 2.12840 -0.00002 0.00005 -0.00015 -0.00011 2.12829 A7 2.11413 -0.00001 0.00003 -0.00004 -0.00001 2.11411 A8 2.07456 0.00000 -0.00002 0.00000 -0.00002 2.07454 A9 2.09445 0.00000 -0.00001 0.00004 0.00003 2.09448 A10 2.08890 0.00001 -0.00002 0.00003 0.00001 2.08891 A11 2.09029 0.00000 0.00001 -0.00003 -0.00002 2.09027 A12 2.10395 0.00000 0.00001 0.00000 0.00001 2.10396 A13 2.08890 0.00001 -0.00002 0.00003 0.00001 2.08891 A14 2.10395 0.00000 0.00001 0.00000 0.00001 2.10396 A15 2.09029 0.00000 0.00001 -0.00003 -0.00002 2.09027 A16 2.11413 -0.00001 0.00003 -0.00004 -0.00001 2.11411 A17 2.07456 0.00000 -0.00002 0.00000 -0.00002 2.07454 A18 2.09445 0.00000 -0.00001 0.00004 0.00003 2.09448 A19 1.97497 0.00003 0.00005 0.00020 0.00025 1.97522 A20 1.97996 -0.00006 -0.00006 -0.00027 -0.00033 1.97963 A21 1.91224 0.00002 -0.00010 0.00027 0.00017 1.91241 A22 1.97497 0.00003 0.00005 0.00020 0.00025 1.97522 A23 1.97996 -0.00006 -0.00006 -0.00027 -0.00033 1.97963 A24 1.91224 0.00002 -0.00010 0.00027 0.00017 1.91241 D1 -0.02724 -0.00001 -0.00035 -0.00033 -0.00068 -0.02792 D2 -3.11334 -0.00002 -0.00068 -0.00047 -0.00115 -3.11449 D3 -3.11334 -0.00002 -0.00068 -0.00047 -0.00115 -3.11449 D4 0.08374 -0.00004 -0.00100 -0.00061 -0.00161 0.08213 D5 0.01655 0.00001 0.00025 0.00033 0.00058 0.01713 D6 -3.13607 0.00001 0.00000 0.00044 0.00044 -3.13564 D7 3.10084 0.00003 0.00058 0.00049 0.00107 3.10191 D8 -0.05179 0.00002 0.00034 0.00059 0.00093 -0.05086 D9 -2.93829 0.00000 0.00024 0.00034 0.00057 -2.93772 D10 -0.74578 0.00001 0.00009 0.00064 0.00074 -0.74504 D11 0.26040 -0.00001 -0.00010 0.00019 0.00008 0.26049 D12 2.45292 -0.00001 -0.00024 0.00049 0.00025 2.45317 D13 0.01655 0.00001 0.00025 0.00033 0.00058 0.01713 D14 -3.13607 0.00001 0.00000 0.00044 0.00044 -3.13564 D15 3.10084 0.00003 0.00058 0.00049 0.00107 3.10191 D16 -0.05179 0.00002 0.00034 0.00059 0.00093 -0.05086 D17 -2.93829 0.00000 0.00024 0.00034 0.00057 -2.93772 D18 -0.74578 0.00001 0.00009 0.00064 0.00074 -0.74504 D19 0.26040 -0.00001 -0.00010 0.00019 0.00008 0.26049 D20 2.45292 -0.00001 -0.00024 0.00049 0.00025 2.45317 D21 0.00542 -0.00001 -0.00003 -0.00033 -0.00036 0.00506 D22 3.13705 0.00000 -0.00015 0.00021 0.00006 3.13711 D23 -3.12502 0.00000 0.00022 -0.00044 -0.00022 -3.12523 D24 0.00662 0.00001 0.00010 0.00010 0.00020 0.00682 D25 -0.01646 0.00001 -0.00008 0.00032 0.00024 -0.01622 D26 3.13517 0.00000 0.00004 -0.00022 -0.00018 3.13499 D27 3.13517 0.00000 0.00004 -0.00022 -0.00018 3.13499 D28 0.00361 -0.00001 0.00016 -0.00076 -0.00060 0.00301 D29 0.00542 -0.00001 -0.00003 -0.00033 -0.00036 0.00506 D30 -3.12502 0.00000 0.00022 -0.00044 -0.00022 -3.12523 D31 3.13705 0.00000 -0.00015 0.00021 0.00006 3.13711 D32 0.00662 0.00001 0.00010 0.00010 0.00020 0.00682 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002217 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-2.100852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001944 0.001851 -0.001564 2 6 0 -0.001878 -0.001917 1.409520 3 6 0 1.215499 0.000416 2.089107 4 6 0 2.425539 0.026813 1.399077 5 6 0 2.425007 0.057428 0.008879 6 6 0 1.214781 0.041791 -0.681151 7 1 0 1.208662 0.050159 -1.766217 8 1 0 3.357642 0.084348 -0.541631 9 1 0 3.358547 0.032295 1.949587 10 1 0 1.209675 -0.008159 3.174174 11 7 0 -1.233046 -0.075747 2.087551 12 1 0 -1.154077 0.114935 3.078423 13 1 0 -1.951692 0.515376 1.683991 14 7 0 -1.234932 0.032884 -0.679595 15 1 0 -1.149390 -0.154941 -1.670467 16 1 0 -1.932619 -0.582837 -0.276035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411088 0.000000 3 C 2.419313 1.394221 0.000000 4 C 2.802693 2.427610 1.393211 0.000000 5 C 2.427610 2.802693 2.406971 1.390535 0.000000 6 C 1.394221 2.419313 2.770567 2.406971 1.393211 7 H 2.140538 3.399033 3.855652 3.391227 2.151864 8 H 3.403718 3.885976 3.393612 2.153711 1.083325 9 H 3.885976 3.403718 2.147821 1.083325 2.153711 10 H 3.399033 2.140538 1.085116 2.151864 3.391227 11 N 2.426115 1.407462 2.449729 3.724212 4.209509 12 H 3.290367 2.031368 2.570360 3.954949 4.715427 13 H 2.627988 2.035854 3.234255 4.413618 4.708632 14 N 1.407462 2.426115 3.697483 4.209509 3.724212 15 H 2.031368 3.290367 4.444236 4.715427 3.954949 16 H 2.035854 2.627988 3.980544 4.708632 4.413618 6 7 8 9 10 6 C 0.000000 7 H 1.085116 0.000000 8 H 2.147821 2.473641 0.000000 9 H 3.393612 4.292962 2.491761 0.000000 10 H 3.855652 4.940735 4.292962 2.473641 0.000000 11 N 3.697483 4.563915 5.292697 4.594935 2.674360 12 H 4.444236 5.390480 5.784577 4.652405 2.368891 13 H 3.980544 4.701936 5.773059 5.338777 3.533975 14 N 2.449729 2.674360 4.594935 5.292697 4.563915 15 H 2.570360 2.368891 4.652405 5.784577 5.390480 16 H 3.234255 3.533975 5.338777 5.773059 4.701936 11 12 13 14 15 11 N 0.000000 12 H 1.012137 0.000000 13 H 1.014268 1.655592 0.000000 14 N 2.769278 3.759783 2.516561 0.000000 15 H 3.759783 4.756554 3.513602 1.012137 0.000000 16 H 2.516561 3.513602 2.246805 1.014268 1.655592 16 16 H 0.000000 Stoichiometry C6H8N2 Framework group C2[X(C6H8N2)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003617 0.705535 -0.507728 2 6 0 -0.003617 -0.705535 -0.507728 3 6 0 0.009890 -1.385248 0.709507 4 6 0 0.009890 -0.695197 1.919823 5 6 0 -0.009890 0.695197 1.919823 6 6 0 -0.009890 1.385248 0.709507 7 1 0 -0.009902 2.470348 0.703535 8 1 0 -0.016317 1.245774 2.852785 9 1 0 0.016317 -1.245774 2.852785 10 1 0 0.009902 -2.470348 0.703535 11 7 0 0.043534 -1.383955 -1.739991 12 1 0 -0.153469 -2.373320 -1.657724 13 1 0 -0.556814 -0.975701 -2.448265 14 7 0 -0.043534 1.383955 -1.739991 15 1 0 0.153469 2.373320 -1.657724 16 1 0 0.556814 0.975701 -2.448265 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3101986 2.2238069 1.3353167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted cartesian basis functions of B symmetry. There are 132 symmetry adapted basis functions of A symmetry. There are 132 symmetry adapted basis functions of B symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8172356466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 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= 16. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.003617 0.705535 -0.507728 2 C 2 1.9255 1.100 -0.003617 -0.705535 -0.507728 3 C 3 1.9255 1.100 0.009890 -1.385248 0.709507 4 C 4 1.9255 1.100 0.009890 -0.695197 1.919823 5 C 5 1.9255 1.100 -0.009890 0.695197 1.919823 6 C 6 1.9255 1.100 -0.009890 1.385248 0.709507 7 H 7 1.4430 1.100 -0.009902 2.470348 0.703535 8 H 8 1.4430 1.100 -0.016317 1.245774 2.852785 9 H 9 1.4430 1.100 0.016317 -1.245774 2.852785 10 H 10 1.4430 1.100 0.009902 -2.470348 0.703535 11 N 11 1.8300 1.100 0.043534 -1.383955 -1.739991 12 H 12 1.4430 1.100 -0.153469 -2.373320 -1.657724 13 H 13 1.4430 1.100 -0.556814 -0.975701 -2.448265 14 N 14 1.8300 1.100 -0.043534 1.383955 -1.739991 15 H 15 1.4430 1.100 0.153469 2.373320 -1.657724 16 H 16 1.4430 1.100 0.556814 0.975701 -2.448265 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.04D-06 NBF= 132 132 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 132 132 Initial guess from the checkpoint file: "/scratch/webmo-13362/402045/Gau-2562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000287 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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= 5038848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 315. Iteration 1 A*A^-1 deviation from orthogonality is 6.94D-15 for 1043 801. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1201. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-10 for 1045 997. Iteration 2 A*A^-1 deviation from unit magnitude is 6.88D-15 for 254. Iteration 2 A*A^-1 deviation from orthogonality is 5.27D-15 for 658 36. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 79. Iteration 2 A^-1*A deviation from orthogonality is 7.36D-16 for 814 262. Error on total polarization charges = 0.01631 SCF Done: E(RB3LYP) = -343.080453806 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000002570 -0.000004744 0.000048640 2 6 0.000002404 0.000004831 -0.000048640 3 6 0.000040786 -0.000000231 0.000001430 4 6 -0.000020487 -0.000002832 0.000044211 5 6 -0.000020573 0.000002119 -0.000044211 6 6 0.000040754 0.000001647 -0.000001430 7 1 -0.000002981 0.000009804 0.000002773 8 1 0.000004042 0.000009765 0.000005405 9 1 0.000004379 -0.000009619 -0.000005405 10 1 -0.000002638 -0.000009902 -0.000002773 11 7 -0.000043134 0.000005082 0.000025994 12 1 0.000012904 -0.000017826 -0.000010990 13 1 0.000006441 -0.000007142 -0.000009602 14 7 -0.000042932 -0.000006577 -0.000025994 15 1 0.000012277 0.000018264 0.000010990 16 1 0.000006189 0.000007361 0.000009602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048640 RMS 0.000020462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035686 RMS 0.000009984 Search for a local minimum. Step number 5 out of a maximum of 82 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= -8.93D-08 DEPred=-2.10D-07 R= 4.25D-01 Trust test= 4.25D-01 RLast= 3.77D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00893 0.01561 0.01929 0.01952 0.02099 Eigenvalues --- 0.02195 0.02195 0.02210 0.02211 0.02251 Eigenvalues --- 0.02771 0.04923 0.05049 0.14689 0.15865 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16699 0.21999 0.22178 0.24453 0.24971 Eigenvalues --- 0.25077 0.35349 0.35387 0.35626 0.35644 Eigenvalues --- 0.40799 0.42582 0.42789 0.43586 0.44015 Eigenvalues --- 0.45227 0.45267 0.45751 0.45799 0.46978 Eigenvalues --- 0.47137 0.51563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.37438914D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12807 -0.10794 -0.04022 0.01939 0.00070 Iteration 1 RMS(Cart)= 0.00013769 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.10D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66657 -0.00004 -0.00004 -0.00006 -0.00010 2.66647 R2 2.63470 0.00002 0.00000 0.00006 0.00006 2.63475 R3 2.65972 0.00002 0.00005 0.00002 0.00007 2.65979 R4 2.63470 0.00002 0.00000 0.00006 0.00006 2.63475 R5 2.65972 0.00002 0.00005 0.00002 0.00007 2.65979 R6 2.63279 -0.00002 -0.00005 -0.00001 -0.00006 2.63273 R7 2.05057 0.00000 0.00001 -0.00002 -0.00001 2.05057 R8 2.62773 0.00003 0.00002 0.00006 0.00007 2.62780 R9 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R10 2.63279 -0.00002 -0.00005 -0.00001 -0.00006 2.63273 R11 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R12 2.05057 0.00000 0.00001 -0.00002 -0.00001 2.05057 R13 1.91266 -0.00001 -0.00001 -0.00002 -0.00003 1.91263 R14 1.91669 0.00000 0.00000 -0.00001 -0.00001 1.91668 R15 1.91266 -0.00001 -0.00001 -0.00002 -0.00003 1.91263 R16 1.91669 0.00000 0.00000 -0.00001 -0.00001 1.91668 A1 2.07998 0.00000 0.00001 0.00000 0.00001 2.07999 A2 2.07355 -0.00001 -0.00004 0.00000 -0.00005 2.07350 A3 2.12829 0.00001 0.00003 0.00000 0.00004 2.12833 A4 2.07998 0.00000 0.00001 0.00000 0.00001 2.07999 A5 2.07355 -0.00001 -0.00004 0.00000 -0.00005 2.07350 A6 2.12829 0.00001 0.00003 0.00000 0.00004 2.12833 A7 2.11411 0.00000 -0.00001 0.00000 -0.00001 2.11410 A8 2.07454 0.00000 0.00001 -0.00003 -0.00001 2.07453 A9 2.09448 0.00000 0.00000 0.00002 0.00003 2.09450 A10 2.08891 0.00000 0.00001 -0.00001 0.00000 2.08891 A11 2.09027 0.00001 0.00000 0.00005 0.00005 2.09032 A12 2.10396 -0.00001 0.00000 -0.00004 -0.00005 2.10391 A13 2.08891 0.00000 0.00001 -0.00001 0.00000 2.08891 A14 2.10396 -0.00001 0.00000 -0.00004 -0.00005 2.10391 A15 2.09027 0.00001 0.00000 0.00005 0.00005 2.09032 A16 2.11411 0.00000 -0.00001 0.00000 -0.00001 2.11410 A17 2.07454 0.00000 0.00001 -0.00003 -0.00001 2.07453 A18 2.09448 0.00000 0.00000 0.00002 0.00003 2.09450 A19 1.97522 -0.00001 0.00004 -0.00012 -0.00007 1.97514 A20 1.97963 -0.00001 -0.00011 0.00002 -0.00009 1.97954 A21 1.91241 0.00002 0.00009 0.00006 0.00015 1.91256 A22 1.97522 -0.00001 0.00004 -0.00012 -0.00007 1.97514 A23 1.97963 -0.00001 -0.00011 0.00002 -0.00009 1.97954 A24 1.91241 0.00002 0.00009 0.00006 0.00015 1.91256 D1 -0.02792 0.00000 -0.00014 -0.00001 -0.00015 -0.02807 D2 -3.11449 0.00000 -0.00009 -0.00005 -0.00015 -3.11464 D3 -3.11449 0.00000 -0.00009 -0.00005 -0.00015 -3.11464 D4 0.08213 0.00000 -0.00005 -0.00010 -0.00014 0.08198 D5 0.01713 0.00000 0.00010 -0.00002 0.00008 0.01721 D6 -3.13564 0.00000 0.00014 -0.00002 0.00013 -3.13551 D7 3.10191 0.00000 0.00005 0.00002 0.00007 3.10198 D8 -0.05086 0.00000 0.00009 0.00003 0.00012 -0.05075 D9 -2.93772 0.00000 -0.00018 0.00008 -0.00010 -2.93782 D10 -0.74504 0.00000 -0.00011 0.00008 -0.00003 -0.74507 D11 0.26049 0.00000 -0.00013 0.00004 -0.00009 0.26039 D12 2.45317 0.00000 -0.00005 0.00003 -0.00003 2.45314 D13 0.01713 0.00000 0.00010 -0.00002 0.00008 0.01721 D14 -3.13564 0.00000 0.00014 -0.00002 0.00013 -3.13551 D15 3.10191 0.00000 0.00005 0.00002 0.00007 3.10198 D16 -0.05086 0.00000 0.00009 0.00003 0.00012 -0.05075 D17 -2.93772 0.00000 -0.00018 0.00008 -0.00010 -2.93782 D18 -0.74504 0.00000 -0.00011 0.00008 -0.00003 -0.74507 D19 0.26049 0.00000 -0.00013 0.00004 -0.00009 0.26039 D20 2.45317 0.00000 -0.00005 0.00003 -0.00003 2.45314 D21 0.00506 0.00000 -0.00002 0.00009 0.00007 0.00512 D22 3.13711 0.00000 0.00004 0.00006 0.00010 3.13721 D23 -3.12523 0.00000 -0.00006 0.00008 0.00002 -3.12521 D24 0.00682 0.00000 0.00000 0.00006 0.00006 0.00688 D25 -0.01622 0.00000 -0.00002 -0.00012 -0.00014 -0.01636 D26 3.13499 0.00000 -0.00008 -0.00009 -0.00017 3.13481 D27 3.13499 0.00000 -0.00008 -0.00009 -0.00017 3.13481 D28 0.00301 0.00000 -0.00014 -0.00006 -0.00021 0.00280 D29 0.00506 0.00000 -0.00002 0.00009 0.00007 0.00512 D30 -3.12523 0.00000 -0.00006 0.00008 0.00002 -3.12521 D31 3.13711 0.00000 0.00004 0.00006 0.00010 3.13721 D32 0.00682 0.00000 0.00000 0.00006 0.00006 0.00688 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.590175D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4075 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3942 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4075 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0851 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0833 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0121 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0143 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0121 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0143 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1742 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.8055 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.9421 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1742 -DE/DX = 0.0 ! ! A5 A(1,2,11) 118.8055 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.9421 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1298 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8625 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.686 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7637 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5481 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.686 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.5481 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.7637 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.1298 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.8625 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0046 -DE/DX = 0.0 ! ! A19 A(2,11,12) 113.1717 -DE/DX = 0.0 ! ! A20 A(2,11,13) 113.4244 -DE/DX = 0.0 ! ! A21 A(12,11,13) 109.5729 -DE/DX = 0.0 ! ! A22 A(1,14,15) 113.1717 -DE/DX = 0.0 ! ! A23 A(1,14,16) 113.4244 -DE/DX = 0.0 ! ! A24 A(15,14,16) 109.5729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.5995 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.447 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.447 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 4.7054 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.9816 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6589 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 177.7262 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -2.9143 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) -168.3191 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -42.6877 -DE/DX = 0.0 ! ! D11 D(6,1,14,15) 14.9247 -DE/DX = 0.0 ! ! D12 D(6,1,14,16) 140.5561 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.9816 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -179.6589 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 177.7262 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -2.9143 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) -168.3191 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) -42.6877 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) 14.9247 -DE/DX = 0.0 ! ! D20 D(3,2,11,13) 140.5561 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.2897 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) 179.7431 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -179.0626 -DE/DX = 0.0 ! ! D24 D(10,3,4,9) 0.3909 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.9293 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) 179.6216 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 179.6216 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) 0.1725 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.2897 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) -179.0626 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) 179.7431 -DE/DX = 0.0 ! ! D32 D(8,5,6,7) 0.3909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001944 0.001851 -0.001564 2 6 0 -0.001878 -0.001917 1.409520 3 6 0 1.215499 0.000416 2.089107 4 6 0 2.425539 0.026813 1.399077 5 6 0 2.425007 0.057428 0.008879 6 6 0 1.214781 0.041791 -0.681151 7 1 0 1.208662 0.050159 -1.766217 8 1 0 3.357642 0.084348 -0.541631 9 1 0 3.358547 0.032295 1.949587 10 1 0 1.209675 -0.008159 3.174174 11 7 0 -1.233046 -0.075747 2.087551 12 1 0 -1.154077 0.114935 3.078423 13 1 0 -1.951692 0.515376 1.683991 14 7 0 -1.234932 0.032884 -0.679595 15 1 0 -1.149390 -0.154941 -1.670467 16 1 0 -1.932619 -0.582837 -0.276035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411088 0.000000 3 C 2.419313 1.394221 0.000000 4 C 2.802693 2.427610 1.393211 0.000000 5 C 2.427610 2.802693 2.406971 1.390535 0.000000 6 C 1.394221 2.419313 2.770567 2.406971 1.393211 7 H 2.140538 3.399033 3.855652 3.391227 2.151864 8 H 3.403718 3.885976 3.393612 2.153711 1.083325 9 H 3.885976 3.403718 2.147821 1.083325 2.153711 10 H 3.399033 2.140538 1.085116 2.151864 3.391227 11 N 2.426115 1.407462 2.449729 3.724212 4.209509 12 H 3.290367 2.031368 2.570360 3.954949 4.715427 13 H 2.627988 2.035854 3.234255 4.413618 4.708632 14 N 1.407462 2.426115 3.697483 4.209509 3.724212 15 H 2.031368 3.290367 4.444236 4.715427 3.954949 16 H 2.035854 2.627988 3.980544 4.708632 4.413618 6 7 8 9 10 6 C 0.000000 7 H 1.085116 0.000000 8 H 2.147821 2.473641 0.000000 9 H 3.393612 4.292962 2.491761 0.000000 10 H 3.855652 4.940735 4.292962 2.473641 0.000000 11 N 3.697483 4.563915 5.292697 4.594935 2.674360 12 H 4.444236 5.390480 5.784577 4.652405 2.368891 13 H 3.980544 4.701936 5.773059 5.338777 3.533975 14 N 2.449729 2.674360 4.594935 5.292697 4.563915 15 H 2.570360 2.368891 4.652405 5.784577 5.390480 16 H 3.234255 3.533975 5.338777 5.773059 4.701936 11 12 13 14 15 11 N 0.000000 12 H 1.012137 0.000000 13 H 1.014268 1.655592 0.000000 14 N 2.769278 3.759783 2.516561 0.000000 15 H 3.759783 4.756554 3.513602 1.012137 0.000000 16 H 2.516561 3.513602 2.246805 1.014268 1.655592 16 16 H 0.000000 Stoichiometry C6H8N2 Framework group C2[X(C6H8N2)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003617 0.705535 -0.507728 2 6 0 -0.003617 -0.705535 -0.507728 3 6 0 0.009890 -1.385248 0.709507 4 6 0 0.009890 -0.695197 1.919823 5 6 0 -0.009890 0.695197 1.919823 6 6 0 -0.009890 1.385248 0.709507 7 1 0 -0.009902 2.470348 0.703535 8 1 0 -0.016317 1.245774 2.852785 9 1 0 0.016317 -1.245774 2.852785 10 1 0 0.009902 -2.470348 0.703535 11 7 0 0.043534 -1.383955 -1.739991 12 1 0 -0.153469 -2.373320 -1.657724 13 1 0 -0.556814 -0.975701 -2.448265 14 7 0 -0.043534 1.383955 -1.739991 15 1 0 0.153469 2.373320 -1.657724 16 1 0 0.556814 0.975701 -2.448265 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3101986 2.2238069 1.3353167 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32048 -14.32047 -10.21038 -10.20989 -10.16926 Alpha occ. eigenvalues -- -10.16923 -10.16675 -10.16618 -0.94043 -0.89641 Alpha occ. eigenvalues -- -0.83556 -0.73868 -0.72328 -0.62199 -0.59977 Alpha occ. eigenvalues -- -0.53185 -0.52293 -0.49632 -0.47875 -0.44730 Alpha occ. eigenvalues -- -0.42869 -0.42646 -0.40258 -0.36462 -0.35227 Alpha occ. eigenvalues -- -0.32457 -0.31574 -0.23739 -0.20465 Alpha virt. eigenvalues -- -0.01084 -0.00086 0.00388 0.01547 0.02022 Alpha virt. eigenvalues -- 0.04267 0.04748 0.05679 0.06358 0.07521 Alpha virt. eigenvalues -- 0.08288 0.08586 0.09086 0.11719 0.11796 Alpha virt. eigenvalues -- 0.11948 0.12597 0.13103 0.13223 0.15273 Alpha virt. eigenvalues -- 0.15517 0.16134 0.16577 0.16985 0.18363 Alpha virt. eigenvalues -- 0.18634 0.19112 0.19403 0.20017 0.20170 Alpha virt. eigenvalues -- 0.20759 0.22035 0.22459 0.23206 0.23437 Alpha virt. eigenvalues -- 0.23698 0.24770 0.25159 0.26208 0.27789 Alpha virt. eigenvalues -- 0.27948 0.29407 0.29740 0.30983 0.31638 Alpha virt. eigenvalues -- 0.34548 0.35302 0.36093 0.40069 0.45737 Alpha virt. eigenvalues -- 0.46070 0.49009 0.51389 0.52052 0.52200 Alpha virt. eigenvalues -- 0.53610 0.53752 0.54195 0.55250 0.55426 Alpha virt. eigenvalues -- 0.55608 0.57421 0.59049 0.60972 0.62156 Alpha virt. eigenvalues -- 0.62390 0.64763 0.64819 0.65225 0.67783 Alpha virt. eigenvalues -- 0.68668 0.69131 0.70002 0.73076 0.73377 Alpha virt. eigenvalues -- 0.75454 0.75750 0.76421 0.78426 0.78996 Alpha virt. eigenvalues -- 0.80142 0.80525 0.81266 0.82029 0.82613 Alpha virt. eigenvalues -- 0.83305 0.84555 0.85321 0.85341 0.87464 Alpha virt. eigenvalues -- 0.87605 0.89048 0.93243 0.99952 1.00426 Alpha virt. eigenvalues -- 1.06201 1.09877 1.10354 1.12680 1.15498 Alpha virt. eigenvalues -- 1.17735 1.22029 1.23179 1.26581 1.27341 Alpha virt. eigenvalues -- 1.28842 1.29721 1.31325 1.33145 1.34254 Alpha virt. eigenvalues -- 1.34762 1.39032 1.39255 1.40525 1.45959 Alpha virt. eigenvalues -- 1.46299 1.47102 1.50992 1.55820 1.55882 Alpha virt. eigenvalues -- 1.57134 1.59555 1.61760 1.65245 1.66401 Alpha virt. eigenvalues -- 1.68373 1.70981 1.72823 1.77247 1.81390 Alpha virt. eigenvalues -- 1.82791 1.85998 1.92589 1.92960 1.95625 Alpha virt. eigenvalues -- 1.99207 2.02236 2.07950 2.14019 2.16462 Alpha virt. eigenvalues -- 2.19607 2.22138 2.26946 2.33275 2.36450 Alpha virt. eigenvalues -- 2.38287 2.53388 2.53681 2.56028 2.61389 Alpha virt. eigenvalues -- 2.63387 2.63835 2.64313 2.65468 2.67196 Alpha virt. eigenvalues -- 2.73611 2.75201 2.76570 2.79373 2.79849 Alpha virt. eigenvalues -- 2.82719 2.85393 2.85482 2.86933 2.90091 Alpha virt. eigenvalues -- 2.94495 2.95998 3.04500 3.11851 3.12027 Alpha virt. eigenvalues -- 3.15125 3.15488 3.21814 3.23228 3.28229 Alpha virt. eigenvalues -- 3.29192 3.30514 3.30660 3.37625 3.38669 Alpha virt. eigenvalues -- 3.40988 3.41248 3.43785 3.47613 3.47762 Alpha virt. eigenvalues -- 3.51026 3.58046 3.58581 3.59705 3.61145 Alpha virt. eigenvalues -- 3.61597 3.63559 3.65420 3.69746 3.76664 Alpha virt. eigenvalues -- 3.77552 3.79027 3.84447 3.84585 3.90869 Alpha virt. eigenvalues -- 3.93842 3.95156 3.96520 3.98134 4.01068 Alpha virt. eigenvalues -- 4.09262 4.14264 4.30187 4.42679 4.61602 Alpha virt. eigenvalues -- 4.66113 4.79729 4.83357 4.87909 4.97767 Alpha virt. eigenvalues -- 4.99063 5.04557 5.05555 5.05937 5.11697 Alpha virt. eigenvalues -- 5.15283 5.15979 5.29280 5.32240 5.34870 Alpha virt. eigenvalues -- 5.35809 5.46349 23.62784 24.01069 24.01641 Alpha virt. eigenvalues -- 24.10597 24.11968 24.16516 35.65467 35.76738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.889968 -3.310940 1.787332 -1.205794 0.954970 -2.233419 2 C -3.310940 9.889968 -2.233419 0.954970 -1.205794 1.787332 3 C 1.787332 -2.233419 7.716827 -0.434997 0.734412 -1.804604 4 C -1.205794 0.954970 -0.434997 5.597071 0.099182 0.734412 5 C 0.954970 -1.205794 0.734412 0.099182 5.597071 -0.434997 6 C -2.233419 1.787332 -1.804604 0.734412 -0.434997 7.716827 7 H -0.141823 0.006590 -0.012344 0.037197 -0.053008 0.505910 8 H 0.049678 -0.014561 0.041045 -0.094339 0.468453 -0.108342 9 H -0.014561 0.049678 -0.108342 0.468453 -0.094339 0.041045 10 H 0.006590 -0.141823 0.505910 -0.053008 0.037197 -0.012344 11 N -0.266948 0.285101 0.044733 0.034006 0.013708 -0.038656 12 H 0.105214 -0.118562 -0.005357 -0.012006 0.003159 0.003337 13 H -0.082190 0.015180 0.079638 -0.004529 0.002247 -0.041854 14 N 0.285101 -0.266948 -0.038656 0.013708 0.034006 0.044733 15 H -0.118562 0.105214 0.003337 0.003159 -0.012006 -0.005357 16 H 0.015180 -0.082190 -0.041854 0.002247 -0.004529 0.079638 7 8 9 10 11 12 1 C -0.141823 0.049678 -0.014561 0.006590 -0.266948 0.105214 2 C 0.006590 -0.014561 0.049678 -0.141823 0.285101 -0.118562 3 C -0.012344 0.041045 -0.108342 0.505910 0.044733 -0.005357 4 C 0.037197 -0.094339 0.468453 -0.053008 0.034006 -0.012006 5 C -0.053008 0.468453 -0.094339 0.037197 0.013708 0.003159 6 C 0.505910 -0.108342 0.041045 -0.012344 -0.038656 0.003337 7 H 0.569975 -0.005200 -0.000429 0.000082 -0.000536 0.000026 8 H -0.005200 0.573744 -0.004953 -0.000429 0.000410 -0.000006 9 H -0.000429 -0.004953 0.573744 -0.005200 -0.001191 -0.000033 10 H 0.000082 -0.000429 -0.005200 0.569975 -0.008729 0.006180 11 N -0.000536 0.000410 -0.001191 -0.008729 6.772553 0.372997 12 H 0.000026 -0.000006 -0.000033 0.006180 0.372997 0.424611 13 H 0.000002 -0.000004 0.000027 -0.000255 0.357632 -0.028696 14 N -0.008729 -0.001191 0.000410 -0.000536 0.022397 -0.002735 15 H 0.006180 -0.000033 -0.000006 0.000026 -0.002735 -0.000026 16 H -0.000255 0.000027 -0.000004 0.000002 0.017749 0.000204 13 14 15 16 1 C -0.082190 0.285101 -0.118562 0.015180 2 C 0.015180 -0.266948 0.105214 -0.082190 3 C 0.079638 -0.038656 0.003337 -0.041854 4 C -0.004529 0.013708 0.003159 0.002247 5 C 0.002247 0.034006 -0.012006 -0.004529 6 C -0.041854 0.044733 -0.005357 0.079638 7 H 0.000002 -0.008729 0.006180 -0.000255 8 H -0.000004 -0.001191 -0.000033 0.000027 9 H 0.000027 0.000410 -0.000006 -0.000004 10 H -0.000255 -0.000536 0.000026 0.000002 11 N 0.357632 0.022397 -0.002735 0.017749 12 H -0.028696 -0.002735 -0.000026 0.000204 13 H 0.436904 0.017749 0.000204 -0.003979 14 N 0.017749 6.772553 0.372997 0.357632 15 H 0.000204 0.372997 0.424611 -0.028696 16 H -0.003979 0.357632 -0.028696 0.436904 Mulliken charges: 1 1 C 0.280204 2 C 0.280204 3 C -0.233661 4 C -0.139733 5 C -0.139733 6 C -0.233661 7 H 0.096363 8 H 0.095700 9 H 0.095700 10 H 0.096363 11 N -0.602491 12 H 0.251693 13 H 0.251925 14 N -0.602491 15 H 0.251693 16 H 0.251925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280204 2 C 0.280204 3 C -0.137298 4 C -0.044033 5 C -0.044033 6 C -0.137298 11 N -0.098873 14 N -0.098873 Electronic spatial extent (au): = 890.6430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7863 Tot= 1.7863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6586 YY= -38.1006 ZZ= -43.2873 XY= 3.6344 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6431 YY= 6.9149 ZZ= 1.7282 XY= 3.6344 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.5851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.0574 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.5764 XYZ= -8.7987 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.4333 YYYY= -379.9194 ZZZZ= -616.1539 XXXY= 2.3425 XXXZ= 0.0000 YYYX= 10.7404 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -100.9413 XXZZ= -138.0710 YYZZ= -169.4683 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.5036 N-N= 3.508172356466D+02 E-N=-1.499753577958D+03 KE= 3.416030905293D+02 Symmetry A KE= 1.722377822053D+02 Symmetry B KE= 1.693653083241D+02 B after Tr= -0.003382 -0.002761 0.000003 Rot= 0.999999 0.001015 0.000018 0.000000 Ang= 0.12 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 N,2,B10,1,A9,6,D8,0 H,11,B11,2,A10,1,D9,0 H,11,B12,2,A11,1,D10,0 N,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 H,14,B15,1,A14,2,D13,0 Variables: B1=1.41108818 B2=1.39422114 B3=1.39321054 B4=1.39053472 B5=1.39321054 B6=1.08511588 B7=1.08332539 B8=1.08332539 B9=1.08511588 B10=1.40746234 B11=1.0121374 B12=1.01426814 B13=1.40746234 B14=1.0121374 B15=1.01426814 A1=119.17416336 A2=121.12977263 A3=119.68595408 A4=119.68595408 A5=120.00458633 A6=120.54808578 A7=119.76367741 A8=118.86254215 A9=118.80552892 A10=113.17168163 A11=113.42444602 A12=118.80552892 A13=113.17168163 A14=113.42444602 D1=0.98161627 D2=0.28968599 D3=-0.92928554 D4=-179.06259859 D5=179.62162442 D6=179.74314079 D7=-179.65885466 D8=-178.44703059 D9=-168.31905191 D10=-42.68765402 D11=-178.44703059 D12=-168.31905191 D13=-42.68765402 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C6H8N2\CESCHWARZ\02-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) G eom=Connectivity\\C6H8N2 342 diamine in MeOH\\0,1\C,-0.0019686502,0.00 32804129,-0.0015649636\C,-0.0019032138,-0.0004873006,1.4095181896\C,1. 2154742475,0.0018460907,2.089105765\C,2.4255142921,0.028242794,1.39907 53855\C,2.4249825821,0.0588581265,0.0088778371\C,1.2147556695,0.043221 0632,-0.6811525407\H,1.2086375259,0.0515892447,-1.7662189077\H,3.35761 7668,0.0857774603,-0.5416319684\H,3.358521689,0.0337248367,1.949585189 7\H,1.2096503748,-0.0067294927,3.174172132\N,-1.2330704095,-0.07431676 08,2.0875497365\H,-1.1541019219,0.1163650055,3.0784213543\H,-1.9517169 615,0.5168058908,1.683989328\N,-1.2349570442,0.0343138746,-0.679596508 7\H,-1.1494148823,-0.153510768,-1.6704681266\H,-1.9326438533,-0.581406 8181,-0.2760360991\\Version=EM64L-G09RevD.01\State=1-A\HF=-343.0804538 \RMSD=4.183e-09\RMSF=2.046e-05\Dipole=-0.7026634,-0.0122034,0.\Quadrup ole=1.2825394,-6.4650382,5.1824988,0.134596,-0.0453489,2.6111469\PG=C0 2 [X(C6H8N2)]\\@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 16 minutes 59.8 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 15:09:44 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=3,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=3,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402045/Gau-2562.chk" -------------------------- C6H8N2 342 diamine in MeOH -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0019438188,0.0018506659,-0.0015635116 C,0,-0.0018783824,-0.0019170476,1.4095196416 C,0,1.215499079,0.0004163437,2.089107217 C,0,2.4255391235,0.026813047,1.3990768375 C,0,2.4250074135,0.0574283795,0.0088792891 C,0,1.2147805009,0.0417913162,-0.6811510887 H,0,1.2086623574,0.0501594977,-1.7662174557 H,0,3.3576424995,0.0843477133,-0.5416305164 H,0,3.3585465204,0.0322950897,1.9495866417 H,0,1.2096752063,-0.0081592397,3.174173584 N,0,-1.2330455781,-0.0757465078,2.0875511885 H,0,-1.1540770905,0.1149352585,3.0784228063 H,0,-1.95169213,0.5153761438,1.68399078 N,0,-1.2349322128,0.0328841276,-0.6795950567 H,0,-1.1493900508,-0.154940515,-1.6704666746 H,0,-1.9326190219,-0.582836565,-0.2760346472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3942 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3942 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3932 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0851 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3905 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0851 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0121 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0143 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0121 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0143 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1742 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.8055 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.9421 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.1742 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 118.8055 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.9421 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1298 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.8625 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0046 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.686 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.7637 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.5481 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.686 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.5481 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.7637 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.1298 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 118.8625 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.0046 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 113.1717 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 113.4244 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 109.5729 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 113.1717 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 113.4244 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 109.5729 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.5995 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -178.447 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -178.447 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 4.7054 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.9816 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.6589 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 177.7262 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) -2.9143 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) -168.3191 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -42.6877 calculate D2E/DX2 analytically ! ! D11 D(6,1,14,15) 14.9247 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,16) 140.5561 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.9816 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) -179.6589 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) 177.7262 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,10) -2.9143 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) -168.3191 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,13) -42.6877 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,12) 14.9247 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,13) 140.5561 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.2897 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,9) 179.7431 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) -179.0626 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,9) 0.3909 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.9293 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,8) 179.6216 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,6) 179.6216 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,8) 0.1725 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.2897 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,7) -179.0626 calculate D2E/DX2 analytically ! ! D31 D(8,5,6,1) 179.7431 calculate D2E/DX2 analytically ! ! D32 D(8,5,6,7) 0.3909 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 -0.001944 0.001851 -0.001564 2 6 0 -0.001878 -0.001917 1.409520 3 6 0 1.215499 0.000416 2.089107 4 6 0 2.425539 0.026813 1.399077 5 6 0 2.425007 0.057428 0.008879 6 6 0 1.214781 0.041791 -0.681151 7 1 0 1.208662 0.050159 -1.766217 8 1 0 3.357642 0.084348 -0.541631 9 1 0 3.358547 0.032295 1.949587 10 1 0 1.209675 -0.008159 3.174174 11 7 0 -1.233046 -0.075747 2.087551 12 1 0 -1.154077 0.114935 3.078423 13 1 0 -1.951692 0.515376 1.683991 14 7 0 -1.234932 0.032884 -0.679595 15 1 0 -1.149390 -0.154941 -1.670467 16 1 0 -1.932619 -0.582837 -0.276035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411088 0.000000 3 C 2.419313 1.394221 0.000000 4 C 2.802693 2.427610 1.393211 0.000000 5 C 2.427610 2.802693 2.406971 1.390535 0.000000 6 C 1.394221 2.419313 2.770567 2.406971 1.393211 7 H 2.140538 3.399033 3.855652 3.391227 2.151864 8 H 3.403718 3.885976 3.393612 2.153711 1.083325 9 H 3.885976 3.403718 2.147821 1.083325 2.153711 10 H 3.399033 2.140538 1.085116 2.151864 3.391227 11 N 2.426115 1.407462 2.449729 3.724212 4.209509 12 H 3.290367 2.031368 2.570360 3.954949 4.715427 13 H 2.627988 2.035854 3.234255 4.413618 4.708632 14 N 1.407462 2.426115 3.697483 4.209509 3.724212 15 H 2.031368 3.290367 4.444236 4.715427 3.954949 16 H 2.035854 2.627988 3.980544 4.708632 4.413618 6 7 8 9 10 6 C 0.000000 7 H 1.085116 0.000000 8 H 2.147821 2.473641 0.000000 9 H 3.393612 4.292962 2.491761 0.000000 10 H 3.855652 4.940735 4.292962 2.473641 0.000000 11 N 3.697483 4.563915 5.292697 4.594935 2.674360 12 H 4.444236 5.390480 5.784577 4.652405 2.368891 13 H 3.980544 4.701936 5.773059 5.338777 3.533975 14 N 2.449729 2.674360 4.594935 5.292697 4.563915 15 H 2.570360 2.368891 4.652405 5.784577 5.390480 16 H 3.234255 3.533975 5.338777 5.773059 4.701936 11 12 13 14 15 11 N 0.000000 12 H 1.012137 0.000000 13 H 1.014268 1.655592 0.000000 14 N 2.769278 3.759783 2.516561 0.000000 15 H 3.759783 4.756554 3.513602 1.012137 0.000000 16 H 2.516561 3.513602 2.246805 1.014268 1.655592 16 16 H 0.000000 Stoichiometry C6H8N2 Framework group C2[X(C6H8N2)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003617 0.705535 -0.507728 2 6 0 -0.003617 -0.705535 -0.507728 3 6 0 0.009890 -1.385248 0.709507 4 6 0 0.009890 -0.695197 1.919823 5 6 0 -0.009890 0.695197 1.919823 6 6 0 -0.009890 1.385248 0.709507 7 1 0 -0.009902 2.470348 0.703535 8 1 0 -0.016317 1.245774 2.852785 9 1 0 0.016317 -1.245774 2.852785 10 1 0 0.009902 -2.470348 0.703535 11 7 0 0.043534 -1.383955 -1.739991 12 1 0 -0.153469 -2.373320 -1.657724 13 1 0 -0.556814 -0.975701 -2.448265 14 7 0 -0.043534 1.383955 -1.739991 15 1 0 0.153469 2.373320 -1.657724 16 1 0 0.556814 0.975701 -2.448265 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3101986 2.2238069 1.3353167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted cartesian basis functions of B symmetry. There are 132 symmetry adapted basis functions of A symmetry. There are 132 symmetry adapted basis functions of B symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8172356466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 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= 16. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.003617 0.705535 -0.507728 2 C 2 1.9255 1.100 -0.003617 -0.705535 -0.507728 3 C 3 1.9255 1.100 0.009890 -1.385248 0.709507 4 C 4 1.9255 1.100 0.009890 -0.695197 1.919823 5 C 5 1.9255 1.100 -0.009890 0.695197 1.919823 6 C 6 1.9255 1.100 -0.009890 1.385248 0.709507 7 H 7 1.4430 1.100 -0.009902 2.470348 0.703535 8 H 8 1.4430 1.100 -0.016317 1.245774 2.852785 9 H 9 1.4430 1.100 0.016317 -1.245774 2.852785 10 H 10 1.4430 1.100 0.009902 -2.470348 0.703535 11 N 11 1.8300 1.100 0.043534 -1.383955 -1.739991 12 H 12 1.4430 1.100 -0.153469 -2.373320 -1.657724 13 H 13 1.4430 1.100 -0.556814 -0.975701 -2.448265 14 N 14 1.8300 1.100 -0.043534 1.383955 -1.739991 15 H 15 1.4430 1.100 0.153469 2.373320 -1.657724 16 H 16 1.4430 1.100 0.556814 0.975701 -2.448265 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.04D-06 NBF= 132 132 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 132 132 Initial guess from the checkpoint file: "/scratch/webmo-13362/402045/Gau-2562.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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) 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= 5038848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 7.27D-15 for 1043 801. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-10 for 1045 997. Iteration 2 A*A^-1 deviation from unit magnitude is 6.66D-15 for 254. Iteration 2 A*A^-1 deviation from orthogonality is 5.14D-15 for 753 328. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 531. Iteration 2 A^-1*A deviation from orthogonality is 5.55D-16 for 1272 868. Error on total polarization charges = 0.01631 SCF Done: E(RB3LYP) = -343.080453806 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 264 NOA= 29 NOB= 29 NVA= 235 NVB= 235 **** Warning!!: The largest alpha MO coefficient is 0.16427929D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 32.6130, EpsInf= 1.7657) 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=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.52D-14 3.70D-09 XBig12= 1.51D+02 7.99D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.52D-14 3.70D-09 XBig12= 3.94D+01 1.49D+00. 27 vectors produced by pass 2 Test12= 2.52D-14 3.70D-09 XBig12= 1.03D+00 1.44D-01. 27 vectors produced by pass 3 Test12= 2.52D-14 3.70D-09 XBig12= 1.34D-02 1.25D-02. 27 vectors produced by pass 4 Test12= 2.52D-14 3.70D-09 XBig12= 8.56D-05 1.00D-03. 27 vectors produced by pass 5 Test12= 2.52D-14 3.70D-09 XBig12= 2.95D-07 7.14D-05. 15 vectors produced by pass 6 Test12= 2.52D-14 3.70D-09 XBig12= 7.56D-10 4.04D-06. 6 vectors produced by pass 7 Test12= 2.52D-14 3.70D-09 XBig12= 2.92D-12 2.63D-07. 4 vectors produced by pass 8 Test12= 2.52D-14 3.70D-09 XBig12= 4.51D-13 1.26D-07. 4 vectors produced by pass 9 Test12= 2.52D-14 3.70D-09 XBig12= 2.91D-14 3.16D-08. 2 vectors produced by pass 10 Test12= 2.52D-14 3.70D-09 XBig12= 7.65D-16 5.10D-09. 1 vectors produced by pass 11 Test12= 2.52D-14 3.70D-09 XBig12= 4.36D-16 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 194 with 27 vectors. Isotropic polarizability for W= 0.000000 123.48 Bohr**3. 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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32048 -14.32047 -10.21038 -10.20989 -10.16926 Alpha occ. eigenvalues -- -10.16923 -10.16675 -10.16618 -0.94043 -0.89641 Alpha occ. eigenvalues -- -0.83556 -0.73868 -0.72328 -0.62199 -0.59977 Alpha occ. eigenvalues -- -0.53185 -0.52293 -0.49632 -0.47875 -0.44730 Alpha occ. eigenvalues -- -0.42869 -0.42646 -0.40258 -0.36462 -0.35227 Alpha occ. eigenvalues -- -0.32457 -0.31574 -0.23739 -0.20465 Alpha virt. eigenvalues -- -0.01084 -0.00086 0.00388 0.01547 0.02022 Alpha virt. eigenvalues -- 0.04267 0.04748 0.05679 0.06358 0.07521 Alpha virt. eigenvalues -- 0.08288 0.08586 0.09086 0.11719 0.11796 Alpha virt. eigenvalues -- 0.11948 0.12597 0.13103 0.13223 0.15273 Alpha virt. eigenvalues -- 0.15517 0.16134 0.16577 0.16985 0.18363 Alpha virt. eigenvalues -- 0.18634 0.19112 0.19403 0.20017 0.20170 Alpha virt. eigenvalues -- 0.20759 0.22035 0.22459 0.23206 0.23437 Alpha virt. eigenvalues -- 0.23698 0.24770 0.25159 0.26208 0.27789 Alpha virt. eigenvalues -- 0.27948 0.29407 0.29740 0.30983 0.31638 Alpha virt. eigenvalues -- 0.34548 0.35302 0.36093 0.40069 0.45737 Alpha virt. eigenvalues -- 0.46070 0.49009 0.51389 0.52052 0.52200 Alpha virt. eigenvalues -- 0.53610 0.53752 0.54195 0.55250 0.55426 Alpha virt. eigenvalues -- 0.55608 0.57421 0.59049 0.60972 0.62156 Alpha virt. eigenvalues -- 0.62390 0.64763 0.64819 0.65225 0.67783 Alpha virt. eigenvalues -- 0.68668 0.69131 0.70002 0.73076 0.73377 Alpha virt. eigenvalues -- 0.75454 0.75750 0.76421 0.78426 0.78996 Alpha virt. eigenvalues -- 0.80142 0.80525 0.81266 0.82029 0.82613 Alpha virt. eigenvalues -- 0.83305 0.84555 0.85321 0.85341 0.87464 Alpha virt. eigenvalues -- 0.87605 0.89048 0.93243 0.99952 1.00426 Alpha virt. eigenvalues -- 1.06201 1.09877 1.10354 1.12680 1.15498 Alpha virt. eigenvalues -- 1.17735 1.22029 1.23179 1.26581 1.27341 Alpha virt. eigenvalues -- 1.28842 1.29721 1.31325 1.33145 1.34254 Alpha virt. eigenvalues -- 1.34762 1.39032 1.39255 1.40525 1.45959 Alpha virt. eigenvalues -- 1.46299 1.47102 1.50992 1.55820 1.55882 Alpha virt. eigenvalues -- 1.57134 1.59555 1.61760 1.65245 1.66401 Alpha virt. eigenvalues -- 1.68373 1.70981 1.72823 1.77247 1.81390 Alpha virt. eigenvalues -- 1.82791 1.85998 1.92589 1.92960 1.95625 Alpha virt. eigenvalues -- 1.99207 2.02236 2.07950 2.14019 2.16462 Alpha virt. eigenvalues -- 2.19607 2.22138 2.26946 2.33275 2.36450 Alpha virt. eigenvalues -- 2.38287 2.53388 2.53681 2.56028 2.61389 Alpha virt. eigenvalues -- 2.63387 2.63835 2.64313 2.65468 2.67196 Alpha virt. eigenvalues -- 2.73611 2.75201 2.76570 2.79373 2.79849 Alpha virt. eigenvalues -- 2.82719 2.85393 2.85482 2.86933 2.90091 Alpha virt. eigenvalues -- 2.94495 2.95998 3.04500 3.11851 3.12027 Alpha virt. eigenvalues -- 3.15125 3.15488 3.21814 3.23228 3.28229 Alpha virt. eigenvalues -- 3.29192 3.30514 3.30660 3.37625 3.38669 Alpha virt. eigenvalues -- 3.40988 3.41248 3.43785 3.47613 3.47762 Alpha virt. eigenvalues -- 3.51026 3.58046 3.58581 3.59705 3.61145 Alpha virt. eigenvalues -- 3.61597 3.63559 3.65420 3.69746 3.76664 Alpha virt. eigenvalues -- 3.77552 3.79027 3.84447 3.84585 3.90869 Alpha virt. eigenvalues -- 3.93842 3.95156 3.96520 3.98134 4.01068 Alpha virt. eigenvalues -- 4.09262 4.14264 4.30187 4.42679 4.61602 Alpha virt. eigenvalues -- 4.66113 4.79729 4.83357 4.87909 4.97767 Alpha virt. eigenvalues -- 4.99063 5.04557 5.05555 5.05937 5.11697 Alpha virt. eigenvalues -- 5.15283 5.15979 5.29280 5.32240 5.34870 Alpha virt. eigenvalues -- 5.35809 5.46349 23.62784 24.01069 24.01641 Alpha virt. eigenvalues -- 24.10597 24.11968 24.16516 35.65467 35.76738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.889969 -3.310941 1.787333 -1.205794 0.954970 -2.233420 2 C -3.310941 9.889969 -2.233420 0.954970 -1.205794 1.787333 3 C 1.787333 -2.233420 7.716828 -0.434997 0.734412 -1.804604 4 C -1.205794 0.954970 -0.434997 5.597071 0.099182 0.734412 5 C 0.954970 -1.205794 0.734412 0.099182 5.597071 -0.434997 6 C -2.233420 1.787333 -1.804604 0.734412 -0.434997 7.716828 7 H -0.141823 0.006590 -0.012344 0.037197 -0.053008 0.505910 8 H 0.049678 -0.014561 0.041045 -0.094339 0.468453 -0.108342 9 H -0.014561 0.049678 -0.108342 0.468453 -0.094339 0.041045 10 H 0.006590 -0.141823 0.505910 -0.053008 0.037197 -0.012344 11 N -0.266948 0.285101 0.044733 0.034006 0.013708 -0.038656 12 H 0.105214 -0.118562 -0.005357 -0.012006 0.003159 0.003337 13 H -0.082190 0.015180 0.079638 -0.004529 0.002247 -0.041854 14 N 0.285101 -0.266948 -0.038656 0.013708 0.034006 0.044733 15 H -0.118562 0.105214 0.003337 0.003159 -0.012006 -0.005357 16 H 0.015180 -0.082190 -0.041854 0.002247 -0.004529 0.079638 7 8 9 10 11 12 1 C -0.141823 0.049678 -0.014561 0.006590 -0.266948 0.105214 2 C 0.006590 -0.014561 0.049678 -0.141823 0.285101 -0.118562 3 C -0.012344 0.041045 -0.108342 0.505910 0.044733 -0.005357 4 C 0.037197 -0.094339 0.468453 -0.053008 0.034006 -0.012006 5 C -0.053008 0.468453 -0.094339 0.037197 0.013708 0.003159 6 C 0.505910 -0.108342 0.041045 -0.012344 -0.038656 0.003337 7 H 0.569975 -0.005200 -0.000429 0.000082 -0.000536 0.000026 8 H -0.005200 0.573744 -0.004953 -0.000429 0.000410 -0.000006 9 H -0.000429 -0.004953 0.573744 -0.005200 -0.001191 -0.000033 10 H 0.000082 -0.000429 -0.005200 0.569975 -0.008729 0.006180 11 N -0.000536 0.000410 -0.001191 -0.008729 6.772553 0.372997 12 H 0.000026 -0.000006 -0.000033 0.006180 0.372997 0.424611 13 H 0.000002 -0.000004 0.000027 -0.000255 0.357632 -0.028696 14 N -0.008729 -0.001191 0.000410 -0.000536 0.022397 -0.002735 15 H 0.006180 -0.000033 -0.000006 0.000026 -0.002735 -0.000026 16 H -0.000255 0.000027 -0.000004 0.000002 0.017749 0.000204 13 14 15 16 1 C -0.082190 0.285101 -0.118562 0.015180 2 C 0.015180 -0.266948 0.105214 -0.082190 3 C 0.079638 -0.038656 0.003337 -0.041854 4 C -0.004529 0.013708 0.003159 0.002247 5 C 0.002247 0.034006 -0.012006 -0.004529 6 C -0.041854 0.044733 -0.005357 0.079638 7 H 0.000002 -0.008729 0.006180 -0.000255 8 H -0.000004 -0.001191 -0.000033 0.000027 9 H 0.000027 0.000410 -0.000006 -0.000004 10 H -0.000255 -0.000536 0.000026 0.000002 11 N 0.357632 0.022397 -0.002735 0.017749 12 H -0.028696 -0.002735 -0.000026 0.000204 13 H 0.436904 0.017749 0.000204 -0.003979 14 N 0.017749 6.772553 0.372997 0.357632 15 H 0.000204 0.372997 0.424611 -0.028696 16 H -0.003979 0.357632 -0.028696 0.436904 Mulliken charges: 1 1 C 0.280204 2 C 0.280204 3 C -0.233662 4 C -0.139733 5 C -0.139733 6 C -0.233662 7 H 0.096363 8 H 0.095700 9 H 0.095700 10 H 0.096363 11 N -0.602491 12 H 0.251693 13 H 0.251925 14 N -0.602491 15 H 0.251693 16 H 0.251925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280204 2 C 0.280204 3 C -0.137298 4 C -0.044033 5 C -0.044033 6 C -0.137298 11 N -0.098873 14 N -0.098873 APT charges: 1 1 C 0.475537 2 C 0.475537 3 C -0.060344 4 C -0.106195 5 C -0.106195 6 C -0.060344 7 H 0.035664 8 H 0.038633 9 H 0.038633 10 H 0.035664 11 N -0.830505 12 H 0.221680 13 H 0.225529 14 N -0.830505 15 H 0.221680 16 H 0.225529 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.475537 2 C 0.475537 3 C -0.024680 4 C -0.067561 5 C -0.067561 6 C -0.024680 11 N -0.383296 14 N -0.383296 Electronic spatial extent (au): = 890.6430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7863 Tot= 1.7863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6586 YY= -38.1006 ZZ= -43.2873 XY= 3.6344 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6431 YY= 6.9149 ZZ= 1.7282 XY= 3.6344 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.5851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.0574 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.5764 XYZ= -8.7987 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.4333 YYYY= -379.9194 ZZZZ= -616.1539 XXXY= 2.3425 XXXZ= 0.0000 YYYX= 10.7404 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -100.9413 XXZZ= -138.0710 YYZZ= -169.4683 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.5036 N-N= 3.508172356466D+02 E-N=-1.499753578737D+03 KE= 3.416030909630D+02 Symmetry A KE= 1.722377824326D+02 Symmetry B KE= 1.693653085304D+02 Exact polarizability: 75.855 -0.768 136.551 0.000 0.000 158.032 Approx polarizability: 85.687 -1.314 160.861 0.000 0.000 182.015 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.2936 -9.0698 0.0000 0.0013 0.0044 18.3154 Low frequencies --- 184.8295 223.6248 284.5194 Diagonal vibrational polarizability: 28.7329094 30.4918194 43.7069217 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 A B B Frequencies -- 184.8291 223.6125 284.5170 Red. masses -- 3.6871 1.1163 2.9294 Frc consts -- 0.0742 0.0329 0.1397 IR Inten -- 0.7647 41.0234 14.2379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 -0.01 0.00 0.17 0.00 0.00 2 6 -0.01 0.00 0.00 0.04 -0.01 0.00 0.17 0.00 0.00 3 6 0.19 0.00 0.00 0.03 -0.01 0.01 0.15 0.00 0.00 4 6 0.15 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 5 6 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 6 6 -0.19 0.00 0.00 0.03 -0.01 -0.01 0.15 0.00 0.00 7 1 -0.33 0.00 0.00 0.03 -0.01 -0.01 0.15 0.00 0.00 8 1 -0.29 0.00 0.00 -0.06 0.01 0.00 -0.36 0.00 0.00 9 1 0.29 0.00 0.00 -0.06 0.01 0.00 -0.36 0.00 0.00 10 1 0.33 0.00 0.00 0.03 -0.01 0.01 0.15 0.00 0.00 11 7 -0.23 0.01 -0.01 -0.03 -0.02 0.02 -0.11 0.00 -0.03 12 1 -0.33 0.03 0.00 -0.50 0.07 -0.06 0.02 -0.01 0.07 13 1 -0.27 0.10 0.08 0.36 0.31 -0.11 -0.45 -0.09 0.21 14 7 0.23 -0.01 -0.01 -0.03 -0.02 -0.02 -0.11 0.00 0.03 15 1 0.33 -0.03 0.00 -0.50 0.07 0.06 0.02 -0.01 -0.07 16 1 0.27 -0.10 0.08 0.36 0.31 0.11 -0.45 -0.09 -0.21 4 5 6 A A B Frequencies -- 306.5796 412.4766 439.6723 Red. masses -- 3.5801 1.0402 3.4185 Frc consts -- 0.1983 0.1043 0.3894 IR Inten -- 0.0039 35.7085 0.2843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 -0.01 0.00 0.01 -0.03 0.18 -0.03 2 6 0.01 0.01 0.06 0.01 0.00 0.01 -0.03 0.18 0.03 3 6 -0.01 -0.04 0.03 0.01 0.00 0.00 0.03 0.04 -0.08 4 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.14 -0.03 5 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.14 0.03 6 6 0.01 0.04 0.03 -0.01 0.00 0.00 0.03 0.04 0.08 7 1 0.04 0.04 0.03 -0.04 0.00 0.00 0.08 0.05 0.28 8 1 0.03 -0.02 0.03 0.00 0.00 0.00 -0.03 -0.21 0.07 9 1 -0.03 0.02 0.03 0.00 0.00 0.00 -0.03 -0.21 -0.07 10 1 -0.04 -0.04 0.03 0.04 0.00 0.00 0.08 0.05 -0.28 11 7 0.01 0.29 -0.08 0.03 0.00 0.01 0.00 -0.05 0.19 12 1 0.20 0.23 -0.33 -0.48 0.10 -0.08 -0.05 -0.02 0.45 13 1 -0.16 0.39 0.11 0.40 0.28 -0.14 0.10 -0.21 0.02 14 7 -0.01 -0.29 -0.08 -0.03 0.00 0.01 0.00 -0.05 -0.19 15 1 -0.20 -0.23 -0.33 0.48 -0.10 -0.08 -0.05 -0.02 -0.45 16 1 0.16 -0.39 0.11 -0.40 -0.28 -0.14 0.10 -0.21 -0.02 7 8 9 B B A Frequencies -- 454.3860 537.3411 567.6222 Red. masses -- 2.7419 5.2108 3.2667 Frc consts -- 0.3335 0.8865 0.6201 IR Inten -- 33.3132 7.3379 28.4908 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 -0.01 0.02 0.01 0.17 -0.17 0.00 -0.01 2 6 0.20 0.02 0.01 0.02 0.01 -0.17 0.17 0.00 -0.01 3 6 -0.18 0.00 0.00 -0.01 0.13 -0.18 0.13 0.02 0.01 4 6 0.07 -0.02 0.01 0.01 0.11 -0.16 -0.23 0.00 0.02 5 6 0.07 -0.02 -0.01 0.01 0.11 0.16 0.23 0.00 0.02 6 6 -0.18 0.00 0.00 -0.01 0.13 0.18 -0.13 -0.02 0.01 7 1 -0.58 0.00 0.03 -0.06 0.13 0.08 -0.11 -0.02 0.00 8 1 0.05 -0.02 -0.01 -0.01 -0.06 0.27 0.52 0.02 0.01 9 1 0.05 -0.02 0.01 -0.01 -0.06 -0.27 -0.52 -0.02 0.01 10 1 -0.58 0.00 -0.03 -0.06 0.13 -0.08 0.11 0.02 0.00 11 7 -0.02 0.00 0.02 0.01 -0.19 -0.15 -0.03 -0.02 -0.03 12 1 -0.14 0.03 0.10 -0.20 -0.13 0.13 -0.19 0.02 0.06 13 1 -0.16 0.03 0.15 0.02 -0.30 -0.23 -0.23 0.03 0.16 14 7 -0.02 0.00 -0.02 0.01 -0.19 0.15 0.03 0.02 -0.03 15 1 -0.14 0.03 -0.10 -0.20 -0.13 -0.13 0.19 -0.02 0.06 16 1 -0.16 0.03 -0.15 0.02 -0.30 0.23 0.23 -0.03 0.16 10 11 12 A B A Frequencies -- 595.5871 704.5307 714.7385 Red. masses -- 6.5190 1.3408 1.9597 Frc consts -- 1.3624 0.3921 0.5898 IR Inten -- 1.3260 172.1929 273.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.14 0.02 -0.02 0.02 -0.14 0.00 0.02 2 6 -0.02 0.01 -0.14 0.02 -0.02 -0.02 0.14 0.00 0.02 3 6 -0.02 0.27 0.09 0.02 -0.01 -0.02 -0.08 -0.02 0.01 4 6 0.03 0.01 0.31 0.03 0.02 -0.04 0.10 0.00 -0.01 5 6 -0.03 -0.01 0.31 0.03 0.02 0.04 -0.10 0.00 -0.01 6 6 0.02 -0.27 0.09 0.02 -0.01 0.02 0.08 0.02 0.01 7 1 0.02 -0.26 0.12 -0.23 -0.01 -0.02 0.25 0.02 0.02 8 1 -0.08 0.21 0.17 -0.28 -0.01 0.05 -0.11 -0.02 0.01 9 1 0.08 -0.21 0.17 -0.28 -0.01 -0.05 0.11 0.02 0.01 10 1 -0.02 0.26 0.12 -0.23 -0.01 0.02 -0.25 -0.02 0.02 11 7 0.01 -0.04 -0.21 -0.07 0.01 0.06 0.06 -0.02 -0.05 12 1 -0.02 -0.04 -0.24 0.42 -0.09 -0.16 -0.37 0.07 0.17 13 1 -0.02 -0.01 -0.17 0.30 0.01 -0.23 -0.36 0.01 0.29 14 7 -0.01 0.04 -0.21 -0.07 0.01 -0.06 -0.06 0.02 -0.05 15 1 0.02 0.04 -0.24 0.42 -0.09 0.16 0.37 -0.07 0.17 16 1 0.02 0.01 -0.17 0.30 0.01 0.23 0.36 -0.01 0.29 13 14 15 B A A Frequencies -- 752.2439 765.7007 787.6054 Red. masses -- 1.3724 4.4553 1.7807 Frc consts -- 0.4576 1.5390 0.6508 IR Inten -- 285.0500 75.5052 202.3129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.01 -0.13 -0.11 -0.05 0.12 -0.05 0.01 2 6 -0.07 0.01 0.01 0.13 0.11 -0.05 -0.12 0.05 0.01 3 6 0.04 0.01 0.01 -0.02 0.24 -0.10 -0.01 0.07 -0.03 4 6 0.07 -0.01 0.03 0.06 0.02 -0.04 -0.06 0.00 -0.02 5 6 0.07 -0.01 -0.03 -0.06 -0.02 -0.04 0.06 0.00 -0.02 6 6 0.04 0.01 -0.01 0.02 -0.24 -0.10 0.01 -0.07 -0.03 7 1 -0.28 0.01 0.01 0.31 -0.24 -0.23 -0.38 -0.08 -0.08 8 1 -0.59 0.00 -0.04 0.05 0.14 -0.14 -0.12 0.04 -0.05 9 1 -0.59 0.00 0.04 -0.05 -0.14 -0.14 0.12 -0.04 -0.05 10 1 -0.28 0.01 -0.01 -0.31 0.24 -0.23 0.38 0.08 -0.08 11 7 0.05 -0.01 -0.03 -0.05 0.10 0.18 0.07 0.04 0.01 12 1 -0.19 0.04 0.07 0.14 0.07 0.17 -0.28 0.11 0.27 13 1 -0.11 -0.03 0.08 0.19 0.09 -0.01 -0.28 -0.07 0.23 14 7 0.05 -0.01 0.03 0.05 -0.10 0.18 -0.07 -0.04 0.01 15 1 -0.19 0.04 -0.07 -0.14 -0.07 0.17 0.28 -0.11 0.27 16 1 -0.11 -0.03 -0.08 -0.19 -0.09 -0.01 0.28 0.07 0.23 16 17 18 A B B Frequencies -- 861.9929 875.5809 927.5837 Red. masses -- 1.6380 3.4029 1.3934 Frc consts -- 0.7171 1.5370 0.7064 IR Inten -- 24.8965 23.6634 15.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.01 0.02 0.08 0.04 0.04 0.00 0.01 2 6 -0.11 0.01 0.01 0.02 0.08 -0.04 0.04 0.00 -0.01 3 6 0.12 0.01 0.00 0.01 0.11 0.06 -0.11 0.01 0.00 4 6 0.04 0.00 0.00 -0.02 -0.11 0.22 0.06 -0.01 0.01 5 6 -0.04 0.00 0.00 -0.02 -0.11 -0.22 0.06 -0.01 -0.01 6 6 -0.12 -0.01 0.00 0.01 0.11 -0.06 -0.11 0.01 0.00 7 1 0.56 -0.01 0.00 -0.08 0.11 0.13 0.60 0.01 0.01 8 1 0.36 0.01 0.00 0.11 0.04 -0.31 -0.35 -0.01 -0.01 9 1 -0.36 -0.01 0.00 0.11 0.04 0.31 -0.35 -0.01 0.01 10 1 -0.56 0.01 0.00 -0.08 0.11 -0.13 0.60 0.01 -0.01 11 7 0.04 0.01 -0.01 -0.05 -0.07 -0.11 -0.02 -0.01 0.00 12 1 -0.11 0.04 0.08 0.15 -0.10 -0.11 0.03 -0.01 -0.02 13 1 -0.07 -0.04 0.04 0.23 -0.13 -0.37 0.02 0.01 -0.02 14 7 -0.04 -0.01 -0.01 -0.05 -0.07 0.11 -0.02 -0.01 0.00 15 1 0.11 -0.04 0.08 0.15 -0.10 0.11 0.03 -0.01 0.02 16 1 0.07 0.04 0.04 0.23 -0.13 0.37 0.02 0.01 0.02 19 20 21 A A B Frequencies -- 963.6700 1052.7164 1069.4456 Red. masses -- 1.2720 2.2287 1.8468 Frc consts -- 0.6960 1.4552 1.2445 IR Inten -- 0.0154 12.2003 7.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.04 0.03 -0.01 -0.08 -0.02 2 6 0.00 0.00 0.00 -0.01 -0.04 0.03 -0.01 -0.08 0.02 3 6 -0.05 0.00 0.00 0.00 0.11 0.07 0.00 0.16 0.00 4 6 0.10 0.00 0.00 0.00 0.14 -0.13 0.00 -0.06 0.00 5 6 -0.10 0.00 0.00 0.00 -0.14 -0.13 0.00 -0.06 0.00 6 6 0.05 0.00 0.00 0.00 -0.11 0.07 0.00 0.16 0.00 7 1 -0.35 0.00 0.00 0.00 -0.11 0.50 -0.03 0.17 -0.01 8 1 0.60 0.01 0.00 0.01 -0.31 -0.04 0.01 -0.32 0.17 9 1 -0.60 -0.01 0.00 -0.01 0.31 -0.04 0.01 -0.32 -0.17 10 1 0.35 0.00 0.00 0.00 0.11 0.50 -0.03 0.17 0.01 11 7 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.03 0.04 12 1 0.01 0.00 0.00 0.03 -0.05 -0.22 0.07 -0.07 -0.36 13 1 0.00 0.00 -0.01 -0.03 0.13 0.12 -0.09 0.26 0.29 14 7 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.03 -0.04 15 1 -0.01 0.00 0.00 -0.03 0.05 -0.22 0.07 -0.07 0.36 16 1 0.00 0.00 -0.01 0.03 -0.13 0.12 -0.09 0.26 -0.29 22 23 24 A B A Frequencies -- 1120.1094 1172.3141 1175.2063 Red. masses -- 1.3453 1.1928 1.1076 Frc consts -- 0.9945 0.9658 0.9013 IR Inten -- 17.7826 16.1117 0.3932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.06 0.00 -0.02 -0.07 0.00 0.00 0.03 4 6 0.00 0.01 -0.02 0.00 0.03 0.02 0.00 -0.05 -0.03 5 6 0.00 -0.01 -0.02 0.00 0.03 -0.02 0.00 0.05 -0.03 6 6 0.00 0.02 0.06 0.00 -0.02 0.07 0.00 0.00 0.03 7 1 0.00 0.02 0.24 -0.01 -0.02 0.51 0.00 0.00 0.33 8 1 0.00 -0.16 0.06 0.00 0.30 -0.18 -0.01 0.53 -0.32 9 1 0.00 0.16 0.06 0.00 0.30 0.18 0.01 -0.53 -0.32 10 1 0.00 -0.02 0.24 -0.01 -0.02 -0.51 0.00 0.00 0.33 11 7 -0.02 0.06 -0.04 0.01 -0.03 0.02 0.00 0.00 0.00 12 1 -0.04 0.10 0.42 0.04 -0.06 -0.23 0.00 0.00 0.01 13 1 0.11 -0.29 -0.34 -0.05 0.14 0.16 0.00 0.00 -0.01 14 7 0.02 -0.06 -0.04 0.01 -0.03 -0.02 0.00 0.00 0.00 15 1 0.04 -0.10 0.42 0.04 -0.06 0.23 0.00 0.00 0.01 16 1 -0.11 0.29 -0.34 -0.05 0.14 -0.16 0.00 0.00 -0.01 25 26 27 B A B Frequencies -- 1259.5489 1288.9538 1356.0453 Red. masses -- 3.9201 3.1042 1.3693 Frc consts -- 3.6642 3.0387 1.4835 IR Inten -- 40.4147 214.9967 0.3176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 -0.21 -0.01 -0.13 0.19 -0.01 0.07 0.06 2 6 0.00 0.20 0.21 0.01 0.13 0.19 -0.01 0.07 -0.06 3 6 0.00 -0.07 0.09 0.00 0.06 0.10 0.00 -0.02 -0.05 4 6 0.00 0.03 -0.10 0.00 -0.05 -0.09 0.00 -0.05 -0.01 5 6 0.00 0.03 0.10 0.00 0.05 -0.09 0.00 -0.05 0.01 6 6 0.00 -0.07 -0.09 0.00 -0.06 0.10 0.00 -0.02 0.05 7 1 0.01 -0.07 0.04 0.01 -0.08 -0.55 0.00 -0.02 -0.52 8 1 0.00 -0.19 0.23 -0.01 0.07 -0.12 0.00 0.28 -0.19 9 1 0.00 -0.19 -0.23 0.01 -0.07 -0.12 0.00 0.28 0.19 10 1 0.01 -0.07 -0.04 -0.01 0.08 -0.55 0.00 -0.02 0.52 11 7 -0.01 -0.11 -0.09 -0.01 -0.05 -0.10 0.01 -0.04 0.02 12 1 0.06 -0.15 -0.49 0.05 -0.07 -0.16 0.05 -0.06 -0.19 13 1 0.00 0.06 -0.01 0.05 -0.09 -0.18 -0.05 0.16 0.19 14 7 -0.01 -0.11 0.09 0.01 0.05 -0.10 0.01 -0.04 -0.02 15 1 0.06 -0.15 0.49 -0.05 0.07 -0.16 0.05 -0.06 0.19 16 1 0.00 0.06 0.01 -0.05 0.09 -0.18 -0.05 0.16 -0.19 28 29 30 A B A Frequencies -- 1364.5638 1495.6323 1535.3821 Red. masses -- 4.1564 2.3736 2.6654 Frc consts -- 4.5599 3.1283 3.7020 IR Inten -- 1.0305 9.5867 186.7778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 0.19 -0.01 0.07 0.13 0.00 -0.12 0.11 2 6 0.02 -0.16 0.19 -0.01 0.07 -0.13 0.00 0.12 0.11 3 6 0.00 0.02 -0.17 0.00 -0.10 0.00 0.00 0.01 -0.18 4 6 0.00 0.20 0.08 0.00 0.10 0.14 0.00 -0.10 0.04 5 6 0.00 -0.20 0.08 0.00 0.10 -0.14 0.00 0.10 0.04 6 6 0.00 -0.02 -0.17 0.00 -0.10 0.00 0.00 -0.01 -0.18 7 1 -0.02 -0.02 -0.06 0.00 -0.12 0.03 -0.01 -0.02 0.56 8 1 0.00 0.27 -0.21 0.01 -0.55 0.23 0.00 -0.19 0.23 9 1 0.00 -0.27 -0.21 0.01 -0.55 -0.23 0.00 0.19 0.23 10 1 0.02 0.02 -0.06 0.00 -0.12 -0.03 0.01 0.02 0.56 11 7 -0.01 0.02 -0.06 0.01 -0.03 0.03 0.00 -0.04 -0.03 12 1 -0.05 0.05 0.26 0.05 -0.04 -0.07 0.05 -0.05 -0.11 13 1 0.08 -0.26 -0.30 -0.04 0.17 0.18 0.02 0.05 0.01 14 7 0.01 -0.02 -0.06 0.01 -0.03 -0.03 0.00 0.04 -0.03 15 1 0.05 -0.05 0.26 0.05 -0.04 0.07 -0.05 0.05 -0.11 16 1 -0.08 0.26 -0.30 -0.04 0.17 -0.18 -0.02 -0.05 0.01 31 32 33 B A B Frequencies -- 1618.0423 1625.2658 1648.0917 Red. masses -- 1.7363 5.7410 2.0666 Frc consts -- 2.6783 8.9349 3.3073 IR Inten -- 21.6460 47.6338 134.5207 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.08 -0.01 0.31 0.06 0.01 0.03 0.13 2 6 0.01 -0.02 0.08 0.01 -0.31 0.06 0.01 0.03 -0.13 3 6 0.00 -0.01 -0.13 0.00 0.15 0.01 0.00 0.00 0.14 4 6 0.00 0.03 0.08 0.00 -0.29 -0.08 0.00 -0.03 -0.07 5 6 0.00 0.03 -0.08 0.00 0.29 -0.08 0.00 -0.03 0.07 6 6 0.00 -0.01 0.13 0.00 -0.15 0.01 0.00 0.00 -0.14 7 1 0.01 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 0.17 8 1 0.00 -0.10 0.00 0.00 -0.27 0.26 0.00 0.08 0.01 9 1 0.00 -0.10 0.00 0.00 0.27 0.26 0.00 0.08 -0.01 10 1 0.01 0.00 0.19 0.00 0.16 0.00 0.00 0.00 -0.17 11 7 0.01 0.03 0.04 0.00 0.05 0.00 0.02 0.02 0.06 12 1 -0.22 0.03 -0.38 -0.10 0.07 0.14 -0.23 0.02 -0.45 13 1 -0.06 -0.43 -0.19 0.00 -0.24 -0.17 -0.12 -0.38 -0.07 14 7 0.01 0.03 -0.04 0.00 -0.05 0.00 0.02 0.02 -0.06 15 1 -0.22 0.03 0.38 0.10 -0.07 0.14 -0.23 0.02 0.45 16 1 -0.06 -0.43 0.19 0.00 0.24 -0.17 -0.12 -0.38 0.07 34 35 36 A B A Frequencies -- 1657.9525 3153.0267 3156.1106 Red. masses -- 1.1089 1.0868 1.0887 Frc consts -- 1.7960 6.3659 6.3894 IR Inten -- 45.2288 24.0069 8.5979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.01 0.01 6 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 -0.02 0.00 0.63 0.00 0.00 0.67 0.00 8 1 0.00 -0.01 0.00 0.00 -0.16 -0.27 0.00 -0.10 -0.17 9 1 0.00 0.01 0.00 0.00 -0.16 0.27 0.00 0.10 -0.17 10 1 0.00 0.00 -0.02 0.00 0.63 0.00 0.00 -0.67 0.00 11 7 -0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.22 -0.02 0.45 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 0.46 0.13 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.01 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.22 0.02 0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.12 -0.46 0.13 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 B A B Frequencies -- 3171.5618 3186.2789 3507.8490 Red. masses -- 1.0906 1.0966 1.0510 Frc consts -- 6.4632 6.5593 7.6198 IR Inten -- 29.7908 24.8422 6.7239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.05 0.00 0.03 -0.05 0.00 0.00 0.00 5 6 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.31 0.00 0.00 0.20 0.00 0.00 0.00 0.00 8 1 0.00 0.32 0.55 0.00 0.34 0.58 0.00 0.00 0.00 9 1 0.00 0.32 -0.55 0.00 -0.34 0.58 0.00 0.00 0.00 10 1 0.00 0.31 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.03 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.37 0.03 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.25 -0.42 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.03 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.37 -0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.25 0.42 40 41 42 A B A Frequencies -- 3513.0960 3600.8861 3603.6938 Red. masses -- 1.0500 1.0941 1.0952 Frc consts -- 7.6350 8.3586 8.3800 IR Inten -- 26.3582 58.5622 5.6092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 -0.03 -0.01 -0.03 -0.01 0.05 -0.02 0.01 -0.05 0.02 12 1 0.06 0.40 -0.04 -0.11 -0.59 0.05 0.11 0.57 -0.05 13 1 0.33 -0.24 0.41 0.22 -0.15 0.26 -0.24 0.16 -0.28 14 7 0.03 0.01 -0.03 -0.01 0.05 0.02 -0.01 0.05 0.02 15 1 -0.06 -0.40 -0.04 -0.11 -0.59 -0.05 -0.11 -0.57 -0.05 16 1 -0.33 0.24 0.41 0.22 -0.15 -0.26 0.24 -0.16 -0.28 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.06875 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.206316 811.554836 1351.545473 X 0.000000 -0.002519 0.999997 Y 0.000000 0.999997 0.002519 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15886 0.10673 0.06409 Rotational constants (GHZ): 3.31020 2.22381 1.33532 Zero-point vibrational energy 351056.4 (Joules/Mol) 83.90449 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.93 321.73 409.36 441.10 593.46 (Kelvin) 632.59 653.76 773.11 816.68 856.92 1013.66 1028.35 1082.31 1101.67 1133.19 1240.21 1259.76 1334.58 1386.50 1514.62 1538.69 1611.59 1686.70 1690.86 1812.21 1854.51 1951.04 1963.30 2151.88 2209.07 2328.00 2338.39 2371.23 2385.42 4536.50 4540.93 4563.16 4584.34 5047.01 5054.56 5180.87 5184.91 Zero-point correction= 0.133710 (Hartree/Particle) Thermal correction to Energy= 0.140749 Thermal correction to Enthalpy= 0.141693 Thermal correction to Gibbs Free Energy= 0.103727 Sum of electronic and zero-point Energies= -342.946743 Sum of electronic and thermal Energies= -342.939705 Sum of electronic and thermal Enthalpies= -342.938760 Sum of electronic and thermal Free Energies= -342.976727 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.321 28.414 79.907 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 26.505 Vibrational 86.544 22.453 13.453 Vibration 1 0.631 1.861 2.279 Vibration 2 0.649 1.805 1.930 Vibration 3 0.683 1.702 1.506 Vibration 4 0.697 1.661 1.381 Vibration 5 0.776 1.443 0.918 Vibration 6 0.800 1.384 0.828 Vibration 7 0.813 1.351 0.783 Vibration 8 0.892 1.167 0.571 Vibration 9 0.924 1.101 0.509 Vibration 10 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.194585D-47 -47.710891 -109.858387 Total V=0 0.618660D+14 13.791452 31.755992 Vib (Bot) 0.318370D-60 -60.497068 -139.299647 Vib (Bot) 1 0.108485D+01 0.035370 0.081443 Vib (Bot) 2 0.883234D+00 -0.053924 -0.124165 Vib (Bot) 3 0.674128D+00 -0.171258 -0.394336 Vib (Bot) 4 0.618002D+00 -0.209010 -0.481264 Vib (Bot) 5 0.428131D+00 -0.368424 -0.848327 Vib (Bot) 6 0.393284D+00 -0.405293 -0.933222 Vib (Bot) 7 0.376058D+00 -0.424745 -0.978012 Vib (Bot) 8 0.295591D+00 -0.529309 -1.218779 Vib (Bot) 9 0.271777D+00 -0.565787 -1.302773 Vib (Bot) 10 0.251847D+00 -0.598862 -1.378932 Vib (V=0) 0.101222D+02 1.005276 2.314732 Vib (V=0) 1 0.169453D+01 0.229049 0.527405 Vib (V=0) 2 0.151494D+01 0.180395 0.415375 Vib (V=0) 3 0.133931D+01 0.126882 0.292158 Vib (V=0) 4 0.129494D+01 0.112249 0.258463 Vib (V=0) 5 0.115825D+01 0.063803 0.146912 Vib (V=0) 6 0.113614D+01 0.055431 0.127635 Vib (V=0) 7 0.112564D+01 0.051398 0.118348 Vib (V=0) 8 0.108084D+01 0.033761 0.077738 Vib (V=0) 9 0.106909D+01 0.029014 0.066807 Vib (V=0) 10 0.105985D+01 0.025243 0.058123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441576D+08 7.645005 17.603275 Rotational 0.138411D+06 5.141171 11.837984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002568 -0.000004745 0.000048659 2 6 0.000002402 0.000004831 -0.000048659 3 6 0.000040777 -0.000000231 0.000001421 4 6 -0.000020482 -0.000002831 0.000044215 5 6 -0.000020568 0.000002118 -0.000044215 6 6 0.000040745 0.000001647 -0.000001421 7 1 -0.000002979 0.000009804 0.000002766 8 1 0.000004044 0.000009765 0.000005403 9 1 0.000004381 -0.000009619 -0.000005403 10 1 -0.000002637 -0.000009902 -0.000002766 11 7 -0.000043133 0.000005084 0.000025984 12 1 0.000012904 -0.000017825 -0.000010983 13 1 0.000006442 -0.000007144 -0.000009600 14 7 -0.000042930 -0.000006579 -0.000025984 15 1 0.000012277 0.000018262 0.000010983 16 1 0.000006190 0.000007364 0.000009600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048659 RMS 0.000020462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035705 RMS 0.000009984 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 --- 0.00297 0.00846 0.01639 0.01694 0.01882 Eigenvalues --- 0.02132 0.02195 0.02336 0.02370 0.02583 Eigenvalues --- 0.02677 0.02966 0.03227 0.10799 0.11532 Eigenvalues --- 0.12252 0.12327 0.13423 0.13670 0.15625 Eigenvalues --- 0.15631 0.18668 0.19155 0.19493 0.21147 Eigenvalues --- 0.22785 0.31513 0.34891 0.35154 0.35354 Eigenvalues --- 0.35745 0.36388 0.37714 0.42214 0.43364 Eigenvalues --- 0.44741 0.45044 0.45497 0.45612 0.45750 Eigenvalues --- 0.45950 0.50092 Angle between quadratic step and forces= 51.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011241 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.27D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66657 -0.00004 0.00000 -0.00013 -0.00013 2.66644 R2 2.63470 0.00002 0.00000 0.00008 0.00008 2.63478 R3 2.65972 0.00002 0.00000 0.00009 0.00009 2.65981 R4 2.63470 0.00002 0.00000 0.00008 0.00008 2.63478 R5 2.65972 0.00002 0.00000 0.00009 0.00009 2.65981 R6 2.63279 -0.00002 0.00000 -0.00008 -0.00008 2.63270 R7 2.05057 0.00000 0.00000 -0.00001 -0.00001 2.05056 R8 2.62773 0.00003 0.00000 0.00011 0.00011 2.62784 R9 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R10 2.63279 -0.00002 0.00000 -0.00008 -0.00008 2.63270 R11 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R12 2.05057 0.00000 0.00000 -0.00001 -0.00001 2.05056 R13 1.91266 -0.00001 0.00000 -0.00003 -0.00003 1.91263 R14 1.91669 0.00000 0.00000 -0.00001 -0.00001 1.91668 R15 1.91266 -0.00001 0.00000 -0.00003 -0.00003 1.91263 R16 1.91669 0.00000 0.00000 -0.00001 -0.00001 1.91668 A1 2.07998 0.00000 0.00000 0.00002 0.00002 2.08000 A2 2.07355 -0.00001 0.00000 -0.00003 -0.00003 2.07352 A3 2.12829 0.00001 0.00000 0.00001 0.00001 2.12830 A4 2.07998 0.00000 0.00000 0.00002 0.00002 2.08000 A5 2.07355 -0.00001 0.00000 -0.00003 -0.00003 2.07352 A6 2.12829 0.00001 0.00000 0.00001 0.00001 2.12830 A7 2.11411 0.00000 0.00000 -0.00002 -0.00002 2.11409 A8 2.07454 0.00000 0.00000 -0.00003 -0.00003 2.07452 A9 2.09448 0.00000 0.00000 0.00005 0.00005 2.09452 A10 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A11 2.09027 0.00001 0.00000 0.00008 0.00008 2.09035 A12 2.10396 -0.00001 0.00000 -0.00008 -0.00008 2.10388 A13 2.08891 0.00000 0.00000 0.00000 0.00000 2.08892 A14 2.10396 -0.00001 0.00000 -0.00008 -0.00008 2.10388 A15 2.09027 0.00001 0.00000 0.00008 0.00008 2.09035 A16 2.11411 0.00000 0.00000 -0.00002 -0.00002 2.11409 A17 2.07454 0.00000 0.00000 -0.00003 -0.00003 2.07452 A18 2.09448 0.00000 0.00000 0.00005 0.00005 2.09452 A19 1.97522 -0.00001 0.00000 -0.00010 -0.00010 1.97512 A20 1.97963 -0.00001 0.00000 -0.00010 -0.00010 1.97953 A21 1.91241 0.00002 0.00000 0.00015 0.00015 1.91256 A22 1.97522 -0.00001 0.00000 -0.00010 -0.00010 1.97512 A23 1.97963 -0.00001 0.00000 -0.00010 -0.00010 1.97953 A24 1.91241 0.00002 0.00000 0.00015 0.00015 1.91256 D1 -0.02792 0.00000 0.00000 -0.00012 -0.00012 -0.02804 D2 -3.11449 0.00000 0.00000 -0.00010 -0.00010 -3.11459 D3 -3.11449 0.00000 0.00000 -0.00010 -0.00010 -3.11459 D4 0.08213 0.00000 0.00000 -0.00008 -0.00008 0.08205 D5 0.01713 0.00000 0.00000 0.00007 0.00007 0.01720 D6 -3.13564 0.00000 0.00000 0.00011 0.00011 -3.13553 D7 3.10191 0.00000 0.00000 0.00004 0.00004 3.10195 D8 -0.05086 0.00000 0.00000 0.00008 0.00008 -0.05078 D9 -2.93772 0.00000 0.00000 -0.00013 -0.00013 -2.93785 D10 -0.74504 0.00000 0.00000 -0.00009 -0.00009 -0.74513 D11 0.26049 0.00000 0.00000 -0.00011 -0.00011 0.26038 D12 2.45317 0.00000 0.00000 -0.00007 -0.00007 2.45310 D13 0.01713 0.00000 0.00000 0.00007 0.00007 0.01720 D14 -3.13564 0.00000 0.00000 0.00011 0.00011 -3.13553 D15 3.10191 0.00000 0.00000 0.00004 0.00004 3.10195 D16 -0.05086 0.00000 0.00000 0.00008 0.00008 -0.05078 D17 -2.93772 0.00000 0.00000 -0.00013 -0.00013 -2.93785 D18 -0.74504 0.00000 0.00000 -0.00009 -0.00009 -0.74513 D19 0.26049 0.00000 0.00000 -0.00011 -0.00011 0.26038 D20 2.45317 0.00000 0.00000 -0.00007 -0.00007 2.45310 D21 0.00506 0.00000 0.00000 0.00005 0.00005 0.00511 D22 3.13711 0.00000 0.00000 0.00011 0.00011 3.13722 D23 -3.12523 0.00000 0.00000 0.00001 0.00001 -3.12522 D24 0.00682 0.00000 0.00000 0.00007 0.00007 0.00689 D25 -0.01622 0.00000 0.00000 -0.00011 -0.00011 -0.01633 D26 3.13499 0.00000 0.00000 -0.00017 -0.00017 3.13482 D27 3.13499 0.00000 0.00000 -0.00017 -0.00017 3.13482 D28 0.00301 0.00000 0.00000 -0.00022 -0.00022 0.00279 D29 0.00506 0.00000 0.00000 0.00005 0.00005 0.00511 D30 -3.12523 0.00000 0.00000 0.00001 0.00001 -3.12522 D31 3.13711 0.00000 0.00000 0.00011 0.00011 3.13722 D32 0.00682 0.00000 0.00000 0.00007 0.00007 0.00689 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.907126D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4075 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3942 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4075 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0851 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3905 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0833 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0121 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0143 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0121 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0143 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1742 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.8055 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.9421 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1742 -DE/DX = 0.0 ! ! A5 A(1,2,11) 118.8055 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.9421 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1298 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8625 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.686 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.7637 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5481 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.686 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.5481 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.7637 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.1298 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.8625 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.0046 -DE/DX = 0.0 ! ! A19 A(2,11,12) 113.1717 -DE/DX = 0.0 ! ! A20 A(2,11,13) 113.4244 -DE/DX = 0.0 ! ! A21 A(12,11,13) 109.5729 -DE/DX = 0.0 ! ! A22 A(1,14,15) 113.1717 -DE/DX = 0.0 ! ! A23 A(1,14,16) 113.4244 -DE/DX = 0.0 ! ! A24 A(15,14,16) 109.5729 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.5995 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -178.447 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -178.447 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 4.7054 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.9816 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.6589 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 177.7262 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -2.9143 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) -168.3191 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -42.6877 -DE/DX = 0.0 ! ! D11 D(6,1,14,15) 14.9247 -DE/DX = 0.0 ! ! D12 D(6,1,14,16) 140.5561 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.9816 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -179.6589 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 177.7262 -DE/DX = 0.0 ! ! D16 D(11,2,3,10) -2.9143 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) -168.3191 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) -42.6877 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) 14.9247 -DE/DX = 0.0 ! ! D20 D(3,2,11,13) 140.5561 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.2897 -DE/DX = 0.0 ! ! D22 D(2,3,4,9) 179.7431 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -179.0626 -DE/DX = 0.0 ! ! D24 D(10,3,4,9) 0.3909 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.9293 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) 179.6216 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 179.6216 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) 0.1725 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.2897 -DE/DX = 0.0 ! ! D30 D(4,5,6,7) -179.0626 -DE/DX = 0.0 ! ! D31 D(8,5,6,1) 179.7431 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 15:39:23 2019.