Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/590165/Gau-6437.inp" -scrdir="/scratch/webmo-13362/590165/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6438. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 28-Mar-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 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=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 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; --------------------------- C6H7N aniline Cs (in water) --------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.34167 B2 1.34167 B3 1.34222 B4 1.34447 B5 1.34222 B6 1.10381 B7 1.37793 B8 1.01951 B9 1.01951 B10 1.10381 B11 1.10394 B12 1.10389 B13 1.10394 A1 119.6649 A2 119.9981 A3 120.87414 A4 119.9981 A5 119.32708 A6 120.70433 A7 114.55276 A8 114.55276 A9 119.79878 A10 120.04507 A11 120.16753 A12 119.95682 D1 0.04689 D2 0.10404 D3 -0.04689 D4 179.93236 D5 179.85104 D6 -155.48265 D7 -24.11003 D8 179.78667 D9 -179.9337 D10 -179.97503 D11 179.9154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3417 estimate D2E/DX2 ! ! R2 R(1,6) 1.3422 estimate D2E/DX2 ! ! R3 R(1,14) 1.1039 estimate D2E/DX2 ! ! R4 R(2,3) 1.3417 estimate D2E/DX2 ! ! R5 R(2,13) 1.1039 estimate D2E/DX2 ! ! R6 R(3,4) 1.3422 estimate D2E/DX2 ! ! R7 R(3,12) 1.1039 estimate D2E/DX2 ! ! R8 R(4,5) 1.3445 estimate D2E/DX2 ! ! R9 R(4,11) 1.1038 estimate D2E/DX2 ! ! R10 R(5,6) 1.3445 estimate D2E/DX2 ! ! R11 R(5,8) 1.3779 estimate D2E/DX2 ! ! R12 R(6,7) 1.1038 estimate D2E/DX2 ! ! R13 R(8,9) 1.0195 estimate D2E/DX2 ! ! R14 R(8,10) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9981 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9568 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0451 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6649 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.1675 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.1675 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9981 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9568 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0451 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8741 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.3271 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.7988 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.5901 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.7043 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.7043 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8741 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.3271 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.7988 estimate D2E/DX2 ! ! A19 A(5,8,9) 114.5528 estimate D2E/DX2 ! ! A20 A(5,8,10) 114.5528 estimate D2E/DX2 ! ! A21 A(9,8,10) 111.9726 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0469 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.975 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.9154 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -0.0127 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.104 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9324 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 179.9337 estimate D2E/DX2 ! ! D8 D(14,1,6,7) -0.0299 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0469 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.9154 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 179.975 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0127 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.104 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9324 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.9337 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0299 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.2499 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.851 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.7867 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.1855 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.2499 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.7867 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 179.851 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -0.1855 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 24.11 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 155.4826 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -155.4826 estimate D2E/DX2 ! ! D28 D(6,5,8,10) -24.11 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 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 1.341671 3 6 0 1.165825 0.000000 2.005699 4 6 0 2.324250 0.000951 1.327767 5 6 0 2.336854 0.004008 -0.016639 6 6 0 1.162414 0.000951 -0.671069 7 1 0 1.149489 -0.000195 -1.774801 8 7 0 3.528152 0.001895 -0.709088 9 1 0 4.318581 -0.380563 -0.191067 10 1 0 3.469229 -0.380563 -1.652302 11 1 0 3.276924 -0.000195 1.885265 12 1 0 1.171450 -0.001412 3.109620 13 1 0 -0.954380 -0.001197 1.896410 14 1 0 -0.956451 -0.001412 -0.551247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341671 0.000000 3 C 2.319909 1.341671 0.000000 4 C 2.676771 2.324292 1.342215 0.000000 5 C 2.336916 2.702944 2.336916 1.344468 0.000000 6 C 1.342215 2.324292 2.676771 2.311970 1.344468 7 H 2.114532 3.321705 3.780536 3.317528 2.121553 8 N 3.598703 4.080867 3.598703 2.366043 1.377927 9 H 4.339525 4.598288 3.861409 2.535698 2.026219 10 H 3.861409 4.598288 4.339525 3.215173 2.026219 11 H 3.780536 3.321705 2.114532 1.103808 2.121553 12 H 3.322956 2.120835 1.103936 2.122252 3.336419 13 H 2.123020 1.103892 2.123020 3.327578 3.806836 14 H 1.103936 2.120835 3.322956 3.780701 3.336419 6 7 8 9 10 6 C 0.000000 7 H 1.103808 0.000000 8 N 2.366043 2.606489 0.000000 9 H 3.215173 3.563150 1.019509 0.000000 10 H 2.535698 2.353908 1.019509 1.690149 0.000000 11 H 3.317528 4.233446 2.606489 2.353908 3.563150 12 H 3.780701 4.884471 4.487381 4.576322 5.300891 13 H 3.327578 4.231319 5.184759 5.683801 5.683801 14 H 2.122252 2.435584 4.487381 5.300891 4.576322 11 12 13 14 11 H 0.000000 12 H 2.435584 0.000000 13 H 4.231319 2.447658 0.000000 14 H 4.884471 4.234373 2.447658 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015139 -1.132644 1.159954 2 6 0 0.015617 -1.806874 -0.000000 3 6 0 0.015139 -1.132644 -1.159954 4 6 0 0.015139 0.209566 -1.155985 5 6 0 0.017709 0.896070 0.000000 6 6 0 0.015139 0.209566 1.155985 7 1 0 0.013607 0.753049 2.116723 8 7 0 0.014620 2.273993 0.000000 9 1 0 -0.368138 2.696773 -0.845075 10 1 0 -0.368138 2.696773 0.845075 11 1 0 0.013607 0.753049 -2.116723 12 1 0 0.014117 -1.682535 -2.117186 13 1 0 0.015202 -2.910766 -0.000000 14 1 0 0.014117 -1.682535 2.117186 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0067485 2.7556156 1.8927900 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 279.2018917845 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. 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= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.015139 -1.132644 1.159954 2 C 2 1.9255 1.100 0.015617 -1.806874 -0.000000 3 C 3 1.9255 1.100 0.015139 -1.132644 -1.159954 4 C 4 1.9255 1.100 0.015139 0.209566 -1.155985 5 C 5 1.9255 1.100 0.017709 0.896070 0.000000 6 C 6 1.9255 1.100 0.015139 0.209566 1.155985 7 H 7 1.4430 1.100 0.013607 0.753049 2.116723 8 N 8 1.8300 1.100 0.014620 2.273993 0.000000 9 H 9 1.4430 1.100 -0.368138 2.696773 -0.845075 10 H 10 1.4430 1.100 -0.368138 2.696773 0.845075 11 H 11 1.4430 1.100 0.013607 0.753049 -2.116723 12 H 12 1.4430 1.100 0.014117 -1.682535 -2.117186 13 H 13 1.4430 1.100 0.015202 -2.910766 -0.000000 14 H 14 1.4430 1.100 0.014117 -1.682535 2.117186 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 3.17D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=38285076. 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= 4205568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1181. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 783 179. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1181. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 761 219. Error on total polarization charges = 0.00741 SCF Done: E(RB3LYP) = -287.587384495 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33068 -10.20915 -10.17408 -10.17405 -10.16770 Alpha occ. eigenvalues -- -10.16769 -10.16392 -0.92271 -0.85295 -0.75118 Alpha occ. eigenvalues -- -0.73013 -0.61341 -0.59543 -0.52771 -0.50240 Alpha occ. eigenvalues -- -0.46327 -0.42982 -0.42639 -0.41336 -0.39534 Alpha occ. eigenvalues -- -0.34885 -0.33361 -0.31293 -0.25432 -0.20427 Alpha virt. eigenvalues -- 0.01414 0.03215 0.08856 0.10331 0.12790 Alpha virt. eigenvalues -- 0.16250 0.17109 0.19980 0.20504 0.20596 Alpha virt. eigenvalues -- 0.28921 0.33433 0.35321 0.37237 0.37774 Alpha virt. eigenvalues -- 0.47416 0.51808 0.54850 0.57214 0.58947 Alpha virt. eigenvalues -- 0.59559 0.61348 0.61646 0.62964 0.63278 Alpha virt. eigenvalues -- 0.63624 0.65803 0.67062 0.67851 0.71689 Alpha virt. eigenvalues -- 0.77249 0.80677 0.82899 0.83766 0.84687 Alpha virt. eigenvalues -- 0.85661 0.90134 0.91412 0.91672 0.97979 Alpha virt. eigenvalues -- 0.99704 1.00455 1.05080 1.06959 1.14068 Alpha virt. eigenvalues -- 1.16085 1.22398 1.23950 1.26540 1.32427 Alpha virt. eigenvalues -- 1.39296 1.44644 1.46203 1.50744 1.51945 Alpha virt. eigenvalues -- 1.52934 1.55195 1.76653 1.84031 1.85881 Alpha virt. eigenvalues -- 1.92289 1.92757 1.96344 1.99206 1.99583 Alpha virt. eigenvalues -- 2.12398 2.15650 2.15756 2.19622 2.24828 Alpha virt. eigenvalues -- 2.25266 2.30403 2.34204 2.36984 2.46765 Alpha virt. eigenvalues -- 2.50531 2.53505 2.60398 2.62264 2.78185 Alpha virt. eigenvalues -- 2.79148 2.81585 2.83593 2.90546 2.93683 Alpha virt. eigenvalues -- 3.17350 3.58112 3.85920 4.13454 4.13968 Alpha virt. eigenvalues -- 4.15318 4.34833 4.38400 4.75026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828304 0.573018 -0.025885 -0.057132 -0.006800 0.556334 2 C 0.573018 4.870652 0.573018 -0.049761 -0.045781 -0.049761 3 C -0.025885 0.573018 4.828304 0.556334 -0.006800 -0.057132 4 C -0.057132 -0.049761 0.556334 5.005599 0.562547 -0.064188 5 C -0.006800 -0.045781 -0.006800 0.562547 4.417672 0.562547 6 C 0.556334 -0.049761 -0.057132 -0.064188 0.562547 5.005599 7 H -0.043094 0.005801 0.000607 0.007428 -0.046324 0.349460 8 N 0.006825 0.000900 0.006825 -0.082900 0.309703 -0.082900 9 H -0.000206 0.000008 0.000005 -0.009103 -0.023171 0.006087 10 H 0.000005 0.000008 -0.000206 0.006087 -0.023171 -0.009103 11 H 0.000607 0.005801 -0.043094 0.349460 -0.046324 0.007428 12 H 0.005483 -0.044370 0.355290 -0.039834 0.003953 0.001299 13 H -0.045468 0.358000 -0.045468 0.005757 0.001188 0.005757 14 H 0.355290 -0.044370 0.005483 0.001299 0.003953 -0.039834 7 8 9 10 11 12 1 C -0.043094 0.006825 -0.000206 0.000005 0.000607 0.005483 2 C 0.005801 0.000900 0.000008 0.000008 0.005801 -0.044370 3 C 0.000607 0.006825 0.000005 -0.000206 -0.043094 0.355290 4 C 0.007428 -0.082900 -0.009103 0.006087 0.349460 -0.039834 5 C -0.046324 0.309703 -0.023171 -0.023171 -0.046324 0.003953 6 C 0.349460 -0.082900 0.006087 -0.009103 0.007428 0.001299 7 H 0.609336 -0.010335 -0.000069 0.006237 -0.000222 0.000024 8 N -0.010335 7.060448 0.313534 0.313534 -0.010335 -0.000165 9 H -0.000069 0.313534 0.397258 -0.027445 0.006237 -0.000013 10 H 0.006237 0.313534 -0.027445 0.397258 -0.000069 0.000005 11 H -0.000222 -0.010335 0.006237 -0.000069 0.609336 -0.007513 12 H 0.000024 -0.000165 -0.000013 0.000005 -0.007513 0.600698 13 H -0.000227 0.000007 -0.000001 -0.000001 -0.000227 -0.007218 14 H -0.007513 -0.000165 0.000005 -0.000013 0.000024 -0.000240 13 14 1 C -0.045468 0.355290 2 C 0.358000 -0.044370 3 C -0.045468 0.005483 4 C 0.005757 0.001299 5 C 0.001188 0.003953 6 C 0.005757 -0.039834 7 H -0.000227 -0.007513 8 N 0.000007 -0.000165 9 H -0.000001 0.000005 10 H -0.000001 -0.000013 11 H -0.000227 0.000024 12 H -0.007218 -0.000240 13 H 0.612777 -0.007218 14 H -0.007218 0.600698 Mulliken charges: 1 1 C -0.147281 2 C -0.153163 3 C -0.147281 4 C -0.191593 5 C 0.336809 6 C -0.191593 7 H 0.128890 8 N -0.824977 9 H 0.336874 10 H 0.336874 11 H 0.128890 12 H 0.132604 13 H 0.122342 14 H 0.132604 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014677 2 C -0.030821 3 C -0.014677 4 C -0.062703 5 C 0.336809 6 C -0.062703 8 N -0.151228 Electronic spatial extent (au): = 650.2296 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3774 Y= 1.4620 Z= 0.0000 Tot= 2.0087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5039 YY= -34.5532 ZZ= -35.8624 XY= -3.9140 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1974 YY= 3.7533 ZZ= 2.4441 XY= -3.9140 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3883 YYY= 16.2399 ZZZ= 0.0000 XYY= -11.2046 XXY= 3.0490 XXZ= 0.0000 XZZ= -1.0998 YZZ= 5.7101 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.9480 YYYY= -467.7547 ZZZZ= -264.0226 XXXY= 1.7869 XXXZ= 0.0000 YYYX= -27.6599 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -103.8709 XXZZ= -59.8425 YYZZ= -113.5190 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -1.5343 N-N= 2.792018917845D+02 E-N=-1.226024366139D+03 KE= 2.856301293269D+02 Symmetry A' KE= 2.024842779158D+02 Symmetry A" KE= 8.314585141113D+01 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 -0.056179848 0.000949767 -0.034609579 2 6 -0.067189718 -0.000066680 0.039054426 3 6 0.002268583 0.000949767 0.065945825 4 6 0.056970906 0.001303116 0.046217480 5 6 0.042108061 -0.006072931 -0.024475562 6 6 -0.011963577 0.001303116 -0.072378259 7 1 0.001504428 -0.000372066 0.008716202 8 7 0.021850267 0.000313347 -0.012700598 9 1 -0.003495399 0.001231957 -0.004915024 10 1 0.002540870 0.001231957 0.005469849 11 1 -0.006829231 -0.000372066 -0.005621128 12 1 0.000918133 -0.000144682 -0.009902945 13 1 0.008437103 -0.000109919 -0.004904117 14 1 0.009059423 -0.000144682 0.004103430 ------------------------------------------------------------------- Cartesian Forces: Max 0.072378259 RMS 0.026317608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068071892 RMS 0.020066747 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01984 0.02560 0.02827 0.02837 0.02840 Eigenvalues --- 0.02849 0.02856 0.02857 0.02858 0.02860 Eigenvalues --- 0.04640 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23479 0.24999 0.33251 0.33251 0.33255 Eigenvalues --- 0.33264 0.33264 0.44417 0.44417 0.49483 Eigenvalues --- 0.50003 0.50279 0.56309 0.56534 0.56711 Eigenvalues --- 0.56809 RFO step: Lambda=-4.26454155D-02 EMin= 1.98376865D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05232398 RMS(Int)= 0.00024564 Iteration 2 RMS(Cart)= 0.00019060 RMS(Int)= 0.00003773 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003773 ClnCor: largest displacement from symmetrization is 6.99D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53539 0.06274 0.00000 0.10229 0.10224 2.63763 R2 2.53642 0.05938 0.00000 0.09738 0.09738 2.63380 R3 2.08614 -0.00990 0.00000 -0.02638 -0.02638 2.05975 R4 2.53539 0.06274 0.00000 0.10229 0.10224 2.63763 R5 2.08605 -0.00976 0.00000 -0.02601 -0.02601 2.06004 R6 2.53642 0.05938 0.00000 0.09738 0.09738 2.63380 R7 2.08614 -0.00990 0.00000 -0.02638 -0.02638 2.05975 R8 2.54068 0.06807 0.00000 0.11295 0.11299 2.65367 R9 2.08590 -0.00873 0.00000 -0.02327 -0.02327 2.06263 R10 2.54068 0.06807 0.00000 0.11295 0.11299 2.65367 R11 2.60390 0.02417 0.00000 0.04496 0.04496 2.64886 R12 2.08590 -0.00873 0.00000 -0.02327 -0.02327 2.06263 R13 1.92659 -0.00567 0.00000 -0.01165 -0.01165 1.91495 R14 1.92659 -0.00567 0.00000 -0.01165 -0.01165 1.91495 A1 2.09436 0.00296 0.00000 0.01021 0.01018 2.10454 A2 2.09364 -0.00047 0.00000 -0.00012 -0.00011 2.09354 A3 2.09518 -0.00249 0.00000 -0.01009 -0.01008 2.08510 A4 2.08855 -0.00251 0.00000 -0.01150 -0.01158 2.07697 A5 2.09732 0.00125 0.00000 0.00575 0.00579 2.10311 A6 2.09732 0.00125 0.00000 0.00575 0.00579 2.10311 A7 2.09436 0.00296 0.00000 0.01021 0.01018 2.10454 A8 2.09364 -0.00047 0.00000 -0.00012 -0.00011 2.09354 A9 2.09518 -0.00249 0.00000 -0.01009 -0.01008 2.08510 A10 2.10965 -0.00036 0.00000 -0.00063 -0.00057 2.10909 A11 2.08265 0.00164 0.00000 0.00752 0.00749 2.09015 A12 2.09088 -0.00128 0.00000 -0.00690 -0.00693 2.08395 A13 2.06979 -0.00269 0.00000 -0.00766 -0.00764 2.06215 A14 2.10669 0.00135 0.00000 0.00391 0.00376 2.11045 A15 2.10669 0.00135 0.00000 0.00391 0.00376 2.11045 A16 2.10965 -0.00036 0.00000 -0.00063 -0.00057 2.10909 A17 2.08265 0.00164 0.00000 0.00752 0.00749 2.09015 A18 2.09088 -0.00128 0.00000 -0.00690 -0.00693 2.08395 A19 1.99932 0.00188 0.00000 0.00862 0.00861 2.00794 A20 1.99932 0.00188 0.00000 0.00862 0.00861 2.00794 A21 1.95429 -0.00286 0.00000 -0.01509 -0.01510 1.93919 D1 -0.00082 0.00015 0.00000 0.00223 0.00223 0.00141 D2 -3.14116 0.00010 0.00000 0.00141 0.00141 -3.13975 D3 3.14012 0.00006 0.00000 0.00096 0.00095 3.14107 D4 -0.00022 0.00001 0.00000 0.00014 0.00013 -0.00009 D5 -0.00182 0.00003 0.00000 0.00068 0.00067 -0.00114 D6 3.14041 0.00012 0.00000 0.00189 0.00188 -3.14089 D7 3.14044 0.00013 0.00000 0.00195 0.00194 -3.14081 D8 -0.00052 0.00022 0.00000 0.00315 0.00315 0.00263 D9 0.00082 -0.00015 0.00000 -0.00223 -0.00223 -0.00141 D10 -3.14012 -0.00006 0.00000 -0.00096 -0.00095 -3.14107 D11 3.14116 -0.00010 0.00000 -0.00141 -0.00141 3.13975 D12 0.00022 -0.00001 0.00000 -0.00014 -0.00013 0.00009 D13 0.00182 -0.00003 0.00000 -0.00068 -0.00067 0.00114 D14 -3.14041 -0.00012 0.00000 -0.00189 -0.00188 3.14089 D15 -3.14044 -0.00013 0.00000 -0.00195 -0.00194 3.14081 D16 0.00052 -0.00022 0.00000 -0.00315 -0.00315 -0.00263 D17 -0.00436 0.00023 0.00000 0.00356 0.00353 -0.00083 D18 -3.13899 -0.00144 0.00000 -0.02079 -0.02076 3.12344 D19 3.13787 0.00031 0.00000 0.00476 0.00473 -3.14058 D20 0.00324 -0.00135 0.00000 -0.01958 -0.01956 -0.01632 D21 0.00436 -0.00023 0.00000 -0.00356 -0.00353 0.00083 D22 -3.13787 -0.00031 0.00000 -0.00476 -0.00473 3.14058 D23 3.13899 0.00144 0.00000 0.02079 0.02076 -3.12344 D24 -0.00324 0.00135 0.00000 0.01958 0.01956 0.01632 D25 0.42080 0.00107 0.00000 0.01496 0.01501 0.43581 D26 2.71368 0.00062 0.00000 0.00985 0.00991 2.72359 D27 -2.71368 -0.00062 0.00000 -0.00985 -0.00991 -2.72359 D28 -0.42080 -0.00107 0.00000 -0.01496 -0.01501 -0.43581 Item Value Threshold Converged? Maximum Force 0.068072 0.000450 NO RMS Force 0.020067 0.000300 NO Maximum Displacement 0.133974 0.001800 NO RMS Displacement 0.052313 0.001200 NO Predicted change in Energy=-2.291167D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058921 0.001980 -0.015135 2 6 0 -0.066996 0.005520 1.380613 3 6 0 1.149815 0.001980 2.064389 4 6 0 2.355771 -0.006677 1.365731 5 6 0 2.374297 -0.010646 -0.038403 6 6 0 1.145027 -0.006677 -0.717249 7 1 0 1.135630 -0.008688 -1.808701 8 7 0 3.586113 0.002481 -0.742779 9 1 0 4.380017 -0.373611 -0.237664 10 1 0 3.540125 -0.373611 -1.682624 11 1 0 3.299522 -0.008688 1.914085 12 1 0 1.161568 0.004173 3.154298 13 1 0 -1.009467 0.010560 1.928429 14 1 0 -1.000164 0.004173 -0.564772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395776 0.000000 3 C 2.405299 1.395776 0.000000 4 C 2.781655 2.422843 1.393747 0.000000 5 C 2.433362 2.823788 2.433362 1.404262 0.000000 6 C 1.393747 2.422843 2.781655 2.409296 1.404262 7 H 2.154982 3.408553 3.873131 3.400848 2.160614 8 N 3.716953 4.225400 3.716953 2.441237 1.401719 9 H 4.460354 4.747471 3.984310 2.608273 2.048014 10 H 3.984310 4.747471 4.460354 3.290866 2.048014 11 H 3.873131 3.408553 2.154982 1.091495 2.160614 12 H 3.396307 2.157621 1.089974 2.150630 3.415300 13 H 2.163574 1.090128 2.163574 3.412001 3.913916 14 H 1.089974 2.157621 3.396307 3.871597 3.415300 6 7 8 9 10 6 C 0.000000 7 H 1.091495 0.000000 8 N 2.441237 2.672299 0.000000 9 H 3.290866 3.623171 1.013345 0.000000 10 H 2.608273 2.435295 1.013345 1.671325 0.000000 11 H 3.400848 4.305991 2.672299 2.435295 3.623171 12 H 3.871597 4.963083 4.589731 4.691113 5.403338 13 H 3.412001 4.309055 5.315521 5.821175 5.821175 14 H 2.150630 2.471668 4.589731 5.403338 4.691113 11 12 13 14 11 H 0.000000 12 H 2.471668 0.000000 13 H 4.309055 2.493227 0.000000 14 H 4.963083 4.301693 2.493227 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010999 -1.173675 1.202650 2 6 0 0.010139 -1.882069 -0.000000 3 6 0 0.010999 -1.173675 -1.202650 4 6 0 0.010999 0.220071 -1.204648 5 6 0 0.011512 0.941718 0.000000 6 6 0 0.010999 0.220071 1.204648 7 1 0 0.012345 0.760437 2.152995 8 7 0 0.033345 2.343267 0.000000 9 1 0 -0.340053 2.778136 -0.835662 10 1 0 -0.340053 2.778136 0.835662 11 1 0 0.012345 0.760437 -2.152995 12 1 0 0.009853 -1.711229 -2.150847 13 1 0 0.008408 -2.972196 -0.000000 14 1 0 0.009853 -1.711229 2.150847 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6238842 2.5779759 1.7707286 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.8059480061 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. 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= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.010999 -1.173675 1.202650 2 C 2 1.9255 1.100 0.010139 -1.882069 -0.000000 3 C 3 1.9255 1.100 0.010999 -1.173675 -1.202650 4 C 4 1.9255 1.100 0.010999 0.220071 -1.204648 5 C 5 1.9255 1.100 0.011512 0.941718 0.000000 6 C 6 1.9255 1.100 0.010999 0.220071 1.204648 7 H 7 1.4430 1.100 0.012345 0.760437 2.152995 8 N 8 1.8300 1.100 0.033345 2.343267 0.000000 9 H 9 1.4430 1.100 -0.340053 2.778136 -0.835662 10 H 10 1.4430 1.100 -0.340053 2.778136 0.835662 11 H 11 1.4430 1.100 0.012345 0.760437 -2.152995 12 H 12 1.4430 1.100 0.009853 -1.711229 -2.150847 13 H 13 1.4430 1.100 0.008408 -2.972196 -0.000000 14 H 14 1.4430 1.100 0.009853 -1.711229 2.150847 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.61D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/590165/Gau-6438.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.000000 0.000000 0.002797 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') 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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=38285076. 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= 4377792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1204. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1060 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1204. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1026 287. Error on total polarization charges = 0.00734 SCF Done: E(RB3LYP) = -287.608424075 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0100 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 -0.001154027 0.000551538 -0.001143978 2 6 -0.004765894 0.000068262 0.002770204 3 6 0.000422884 0.000551538 0.001568959 4 6 0.004357178 0.000753441 0.005014760 5 6 0.003485898 -0.004285179 -0.002026199 6 6 -0.002201018 0.000753441 -0.006268041 7 1 0.000378724 -0.000307210 0.002280619 8 7 -0.002372204 0.003344425 0.001378858 9 1 -0.000548339 -0.000429423 0.000210796 10 1 -0.000454555 -0.000429423 0.000372143 11 1 -0.001794269 -0.000307210 -0.001457825 12 1 0.000514152 -0.000101821 -0.001914774 13 1 0.002213188 -0.000060557 -0.001286429 14 1 0.001918281 -0.000101821 0.000500907 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268041 RMS 0.002211400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003880380 RMS 0.001127988 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.10D-02 DEPred=-2.29D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1901D-01 Trust test= 9.18D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01984 0.02560 0.02827 0.02837 0.02840 Eigenvalues --- 0.02849 0.02856 0.02857 0.02858 0.02860 Eigenvalues --- 0.04586 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.21977 0.22000 Eigenvalues --- 0.23491 0.24996 0.32973 0.33251 0.33256 Eigenvalues --- 0.33261 0.33264 0.44417 0.44424 0.49646 Eigenvalues --- 0.50379 0.50735 0.56310 0.56465 0.56809 Eigenvalues --- 0.59692 RFO step: Lambda=-3.71783070D-04 EMin= 1.98376865D-02 Quartic linear search produced a step of 0.03732. Iteration 1 RMS(Cart)= 0.00961780 RMS(Int)= 0.00011382 Iteration 2 RMS(Cart)= 0.00011965 RMS(Int)= 0.00006562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006562 ClnCor: largest displacement from symmetrization is 5.29D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63763 0.00220 0.00382 0.00079 0.00457 2.64220 R2 2.63380 0.00050 0.00363 -0.00207 0.00156 2.63536 R3 2.05975 -0.00191 -0.00098 -0.00518 -0.00617 2.05358 R4 2.63763 0.00220 0.00382 0.00079 0.00457 2.64220 R5 2.06004 -0.00256 -0.00097 -0.00722 -0.00819 2.05185 R6 2.63380 0.00050 0.00363 -0.00207 0.00156 2.63536 R7 2.05975 -0.00191 -0.00098 -0.00518 -0.00617 2.05358 R8 2.65367 0.00248 0.00422 0.00122 0.00547 2.65914 R9 2.06263 -0.00228 -0.00087 -0.00644 -0.00731 2.05532 R10 2.65367 0.00248 0.00422 0.00122 0.00547 2.65914 R11 2.64886 -0.00388 0.00168 -0.00949 -0.00781 2.64105 R12 2.06263 -0.00228 -0.00087 -0.00644 -0.00731 2.05532 R13 1.91495 -0.00017 -0.00043 -0.00004 -0.00047 1.91447 R14 1.91495 -0.00017 -0.00043 -0.00004 -0.00047 1.91447 A1 2.10454 0.00074 0.00038 0.00315 0.00354 2.10808 A2 2.09354 0.00018 -0.00000 0.00186 0.00186 2.09539 A3 2.08510 -0.00092 -0.00038 -0.00502 -0.00540 2.07971 A4 2.07697 -0.00036 -0.00043 -0.00170 -0.00216 2.07481 A5 2.10311 0.00018 0.00022 0.00085 0.00108 2.10419 A6 2.10311 0.00018 0.00022 0.00085 0.00108 2.10419 A7 2.10454 0.00074 0.00038 0.00315 0.00354 2.10808 A8 2.09354 0.00018 -0.00000 0.00186 0.00186 2.09539 A9 2.08510 -0.00092 -0.00038 -0.00502 -0.00540 2.07971 A10 2.10909 -0.00129 -0.00002 -0.00565 -0.00560 2.10348 A11 2.09015 0.00102 0.00028 0.00505 0.00529 2.09544 A12 2.08395 0.00027 -0.00026 0.00060 0.00031 2.08426 A13 2.06215 0.00146 -0.00029 0.00669 0.00628 2.06843 A14 2.11045 -0.00074 0.00014 -0.00363 -0.00376 2.10669 A15 2.11045 -0.00074 0.00014 -0.00363 -0.00376 2.10669 A16 2.10909 -0.00129 -0.00002 -0.00565 -0.00560 2.10348 A17 2.09015 0.00102 0.00028 0.00505 0.00529 2.09544 A18 2.08395 0.00027 -0.00026 0.00060 0.00031 2.08426 A19 2.00794 -0.00080 0.00032 -0.00921 -0.00900 1.99894 A20 2.00794 -0.00080 0.00032 -0.00921 -0.00900 1.99894 A21 1.93919 0.00042 -0.00056 -0.00252 -0.00324 1.93595 D1 0.00141 0.00004 0.00008 0.00183 0.00191 0.00332 D2 -3.13975 0.00005 0.00005 0.00154 0.00159 -3.13816 D3 3.14107 -0.00001 0.00004 0.00032 0.00036 3.14143 D4 -0.00009 -0.00000 0.00000 0.00003 0.00003 -0.00006 D5 -0.00114 0.00001 0.00003 0.00087 0.00090 -0.00024 D6 -3.14089 0.00006 0.00007 0.00266 0.00274 -3.13815 D7 -3.14081 0.00005 0.00007 0.00236 0.00243 -3.13838 D8 0.00263 0.00011 0.00012 0.00415 0.00427 0.00690 D9 -0.00141 -0.00004 -0.00008 -0.00183 -0.00191 -0.00332 D10 -3.14107 0.00001 -0.00004 -0.00032 -0.00036 -3.14143 D11 3.13975 -0.00005 -0.00005 -0.00154 -0.00159 3.13816 D12 0.00009 0.00000 -0.00000 -0.00003 -0.00003 0.00006 D13 0.00114 -0.00001 -0.00003 -0.00087 -0.00090 0.00024 D14 3.14089 -0.00006 -0.00007 -0.00266 -0.00274 3.13815 D15 3.14081 -0.00005 -0.00007 -0.00236 -0.00243 3.13838 D16 -0.00263 -0.00011 -0.00012 -0.00415 -0.00427 -0.00690 D17 -0.00083 0.00005 0.00013 0.00349 0.00366 0.00283 D18 3.12344 -0.00089 -0.00077 -0.03424 -0.03504 3.08839 D19 -3.14058 0.00011 0.00018 0.00527 0.00548 -3.13510 D20 -0.01632 -0.00083 -0.00073 -0.03246 -0.03322 -0.04954 D21 0.00083 -0.00005 -0.00013 -0.00349 -0.00366 -0.00283 D22 3.14058 -0.00011 -0.00018 -0.00527 -0.00548 3.13510 D23 -3.12344 0.00089 0.00077 0.03424 0.03504 -3.08839 D24 0.01632 0.00083 0.00073 0.03246 0.03322 0.04954 D25 0.43581 0.00098 0.00056 0.03070 0.03113 0.46694 D26 2.72359 -0.00004 0.00037 0.00797 0.00832 2.73191 D27 -2.72359 0.00004 -0.00037 -0.00797 -0.00832 -2.73191 D28 -0.43581 -0.00098 -0.00056 -0.03070 -0.03113 -0.46694 Item Value Threshold Converged? Maximum Force 0.003880 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.034196 0.001800 NO RMS Displacement 0.009652 0.001200 NO Predicted change in Energy=-1.950601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059104 0.002210 -0.016551 2 6 0 -0.068673 0.009999 1.381588 3 6 0 1.150954 0.002210 2.065249 4 6 0 2.359250 -0.017051 1.369199 5 6 0 2.373322 -0.028742 -0.037836 6 6 0 1.143735 -0.017051 -0.721987 7 1 0 1.137473 -0.019696 -1.809595 8 7 0 3.581002 0.015858 -0.739808 9 1 0 4.374636 -0.361679 -0.235849 10 1 0 3.535885 -0.361679 -1.678847 11 1 0 3.301211 -0.019696 1.912926 12 1 0 1.165888 0.007896 3.151841 13 1 0 -1.007351 0.021792 1.927200 14 1 0 -0.995891 0.007896 -0.567310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398193 0.000000 3 C 2.407931 1.398193 0.000000 4 C 2.787312 2.428105 1.394573 0.000000 5 C 2.432716 2.824820 2.432716 1.407154 0.000000 6 C 1.394573 2.428105 2.787312 2.418788 1.407154 7 H 2.155756 3.411645 3.874929 3.405506 2.160216 8 N 3.711288 4.221431 3.711288 2.437554 1.397585 9 H 4.454050 4.743126 3.977385 2.599371 2.038459 10 H 3.977385 4.743126 4.454050 3.285395 2.038459 11 H 3.874929 3.411645 2.155756 1.087629 2.160216 12 H 3.396961 2.158226 1.086710 2.145355 3.410760 13 H 2.162804 1.085793 2.162804 3.412751 3.910610 14 H 1.086710 2.158226 3.396961 3.873972 3.410760 6 7 8 9 10 6 C 0.000000 7 H 1.087629 0.000000 8 N 2.437554 2.667684 0.000000 9 H 3.285395 3.615640 1.013096 0.000000 10 H 2.599371 2.426196 1.013096 1.669055 0.000000 11 H 3.405506 4.305685 2.667684 2.426196 3.615640 12 H 3.873972 4.961594 4.580149 4.680715 5.393423 13 H 3.412751 4.308785 5.307159 5.813055 5.813055 14 H 2.145355 2.468861 4.580149 5.393423 4.680715 11 12 13 14 11 H 0.000000 12 H 2.468861 0.000000 13 H 4.308785 2.494575 0.000000 14 H 4.961594 4.301787 2.494575 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004110 -1.172546 1.203966 2 6 0 0.002079 -1.883466 0.000000 3 6 0 0.004110 -1.172546 -1.203966 4 6 0 0.004110 0.222016 -1.209394 5 6 0 0.002354 0.941353 -0.000000 6 6 0 0.004110 0.222016 1.209394 7 1 0 0.008940 0.763143 2.152842 8 7 0 0.066244 2.337477 -0.000000 9 1 0 -0.305277 2.775540 -0.834528 10 1 0 -0.305277 2.775540 0.834528 11 1 0 0.008940 0.763143 -2.152842 12 1 0 0.002430 -1.705709 -2.150893 13 1 0 -0.001126 -2.969255 0.000000 14 1 0 0.002430 -1.705709 2.150893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6023178 2.5839209 1.7713771 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7849754194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. 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= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.004110 -1.172546 1.203966 2 C 2 1.9255 1.100 0.002079 -1.883466 0.000000 3 C 3 1.9255 1.100 0.004110 -1.172546 -1.203966 4 C 4 1.9255 1.100 0.004110 0.222016 -1.209394 5 C 5 1.9255 1.100 0.002354 0.941353 -0.000000 6 C 6 1.9255 1.100 0.004110 0.222016 1.209394 7 H 7 1.4430 1.100 0.008940 0.763143 2.152842 8 N 8 1.8300 1.100 0.066244 2.337477 -0.000000 9 H 9 1.4430 1.100 -0.305277 2.775540 -0.834528 10 H 10 1.4430 1.100 -0.305277 2.775540 0.834528 11 H 11 1.4430 1.100 0.008940 0.763143 -2.152842 12 H 12 1.4430 1.100 0.002430 -1.705709 -2.150893 13 H 13 1.4430 1.100 -0.001126 -2.969255 0.000000 14 H 14 1.4430 1.100 0.002430 -1.705709 2.150893 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.72D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/590165/Gau-6438.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.003959 Ang= 0.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=38285076. 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= 4363308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1197. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1033 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1197. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1016 309. Error on total polarization charges = 0.00733 SCF Done: E(RB3LYP) = -287.608623294 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0099 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 0.000787023 -0.000082456 0.000400050 2 6 0.000167916 0.000114003 -0.000097602 3 6 0.000041901 -0.000082456 -0.000881867 4 6 -0.000449455 0.000038721 0.000582310 5 6 -0.000189873 0.000258134 0.000110365 6 6 -0.000728437 0.000038721 0.000102347 7 1 0.000116703 -0.000178352 -0.000116520 8 7 -0.000154484 0.000998742 0.000089795 9 1 0.000503041 -0.000467776 -0.000067140 10 1 0.000307308 -0.000467776 -0.000403880 11 1 0.000159008 -0.000178352 -0.000043739 12 1 -0.000005935 -0.000019635 0.000396351 13 1 -0.000207375 0.000048116 0.000120538 14 1 -0.000347341 -0.000019635 -0.000191007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998742 RMS 0.000355176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761027 RMS 0.000204115 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-04 DEPred=-1.95D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 8.4853D-01 2.6460D-01 Trust test= 1.02D+00 RLast= 8.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01984 0.02500 0.02766 0.02837 0.02849 Eigenvalues --- 0.02849 0.02856 0.02857 0.02860 0.02881 Eigenvalues --- 0.04586 0.15832 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16343 0.21686 0.22000 Eigenvalues --- 0.23716 0.24959 0.33088 0.33251 0.33257 Eigenvalues --- 0.33264 0.34053 0.44417 0.44562 0.50163 Eigenvalues --- 0.50411 0.52268 0.55704 0.56309 0.56808 Eigenvalues --- 0.58928 RFO step: Lambda=-1.27076147D-05 EMin= 1.98376865D-02 Quartic linear search produced a step of -0.02620. Iteration 1 RMS(Cart)= 0.00179609 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 ClnCor: largest displacement from symmetrization is 9.91D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64220 -0.00020 -0.00012 -0.00013 -0.00025 2.64196 R2 2.63536 -0.00025 -0.00004 -0.00034 -0.00038 2.63498 R3 2.05358 0.00040 0.00016 0.00081 0.00097 2.05456 R4 2.64220 -0.00020 -0.00012 -0.00013 -0.00025 2.64196 R5 2.05185 0.00024 0.00021 0.00024 0.00045 2.05231 R6 2.63536 -0.00025 -0.00004 -0.00034 -0.00038 2.63498 R7 2.05358 0.00040 0.00016 0.00081 0.00097 2.05456 R8 2.65914 0.00028 -0.00014 0.00084 0.00070 2.65983 R9 2.05532 0.00012 0.00019 -0.00007 0.00012 2.05544 R10 2.65914 0.00028 -0.00014 0.00084 0.00070 2.65983 R11 2.64105 0.00076 0.00020 0.00105 0.00126 2.64231 R12 2.05532 0.00012 0.00019 -0.00007 0.00012 2.05544 R13 1.91447 0.00053 0.00001 0.00114 0.00116 1.91563 R14 1.91447 0.00053 0.00001 0.00114 0.00116 1.91563 A1 2.10808 0.00017 -0.00009 0.00082 0.00072 2.10880 A2 2.09539 -0.00010 -0.00005 -0.00027 -0.00032 2.09507 A3 2.07971 -0.00007 0.00014 -0.00054 -0.00040 2.07930 A4 2.07481 -0.00008 0.00006 -0.00073 -0.00067 2.07413 A5 2.10419 0.00004 -0.00003 0.00036 0.00034 2.10453 A6 2.10419 0.00004 -0.00003 0.00036 0.00034 2.10453 A7 2.10808 0.00017 -0.00009 0.00082 0.00072 2.10880 A8 2.09539 -0.00010 -0.00005 -0.00027 -0.00032 2.09507 A9 2.07971 -0.00007 0.00014 -0.00054 -0.00040 2.07930 A10 2.10348 -0.00003 0.00015 -0.00034 -0.00020 2.10328 A11 2.09544 0.00014 -0.00014 0.00106 0.00092 2.09636 A12 2.08426 -0.00011 -0.00001 -0.00071 -0.00072 2.08354 A13 2.06843 -0.00020 -0.00016 -0.00020 -0.00037 2.06806 A14 2.10669 0.00010 0.00010 0.00013 0.00024 2.10693 A15 2.10669 0.00010 0.00010 0.00013 0.00024 2.10693 A16 2.10348 -0.00003 0.00015 -0.00034 -0.00020 2.10328 A17 2.09544 0.00014 -0.00014 0.00106 0.00092 2.09636 A18 2.08426 -0.00011 -0.00001 -0.00071 -0.00072 2.08354 A19 1.99894 0.00019 0.00024 -0.00042 -0.00018 1.99876 A20 1.99894 0.00019 0.00024 -0.00042 -0.00018 1.99876 A21 1.93595 -0.00045 0.00008 -0.00453 -0.00444 1.93151 D1 0.00332 -0.00009 -0.00005 -0.00293 -0.00298 0.00035 D2 -3.13816 -0.00002 -0.00004 -0.00056 -0.00061 -3.13876 D3 3.14143 -0.00009 -0.00001 -0.00299 -0.00300 3.13843 D4 -0.00006 -0.00002 -0.00000 -0.00062 -0.00063 -0.00068 D5 -0.00024 -0.00001 -0.00002 -0.00021 -0.00024 -0.00048 D6 -3.13815 -0.00005 -0.00007 -0.00177 -0.00184 -3.13999 D7 -3.13838 -0.00001 -0.00006 -0.00015 -0.00022 -3.13859 D8 0.00690 -0.00006 -0.00011 -0.00171 -0.00182 0.00508 D9 -0.00332 0.00009 0.00005 0.00293 0.00298 -0.00035 D10 -3.14143 0.00009 0.00001 0.00299 0.00300 -3.13843 D11 3.13816 0.00002 0.00004 0.00056 0.00061 3.13876 D12 0.00006 0.00002 0.00000 0.00062 0.00063 0.00068 D13 0.00024 0.00001 0.00002 0.00021 0.00024 0.00048 D14 3.13815 0.00005 0.00007 0.00177 0.00184 3.13999 D15 3.13838 0.00001 0.00006 0.00015 0.00022 3.13859 D16 -0.00690 0.00006 0.00011 0.00171 0.00182 -0.00508 D17 0.00283 -0.00010 -0.00010 -0.00333 -0.00343 -0.00059 D18 3.08839 -0.00001 0.00092 -0.00205 -0.00113 3.08727 D19 -3.13510 -0.00015 -0.00014 -0.00488 -0.00502 -3.14012 D20 -0.04954 -0.00005 0.00087 -0.00360 -0.00272 -0.05226 D21 -0.00283 0.00010 0.00010 0.00333 0.00343 0.00059 D22 3.13510 0.00015 0.00014 0.00488 0.00502 3.14012 D23 -3.08839 0.00001 -0.00092 0.00205 0.00113 -3.08727 D24 0.04954 0.00005 -0.00087 0.00360 0.00272 0.05226 D25 0.46694 0.00011 -0.00082 0.00308 0.00227 0.46921 D26 2.73191 -0.00019 -0.00022 -0.00438 -0.00460 2.72732 D27 -2.73191 0.00019 0.00022 0.00438 0.00460 -2.72732 D28 -0.46694 -0.00011 0.00082 -0.00308 -0.00227 -0.46921 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.006436 0.001800 NO RMS Displacement 0.001797 0.001200 NO Predicted change in Energy=-6.496312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059089 0.002190 -0.016153 2 6 0 -0.069108 0.011884 1.381840 3 6 0 1.150616 0.002190 2.065039 4 6 0 2.359001 -0.017227 1.369556 5 6 0 2.373361 -0.026881 -0.037860 6 6 0 1.143302 -0.017227 -0.721949 7 1 0 1.137582 -0.023101 -1.809609 8 7 0 3.581584 0.018936 -0.740146 9 1 0 4.375270 -0.361359 -0.237113 10 1 0 3.537298 -0.361359 -1.678772 11 1 0 3.301277 -0.023101 1.912838 12 1 0 1.165555 0.006481 3.152152 13 1 0 -1.007987 0.024363 1.927569 14 1 0 -0.996326 0.006481 -0.567175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398063 0.000000 3 C 2.407228 1.398063 0.000000 4 C 2.787064 2.428315 1.394370 0.000000 5 C 2.432721 2.825369 2.432721 1.407522 0.000000 6 C 1.394370 2.428315 2.787064 2.419156 1.407522 7 H 2.156188 3.412136 3.874752 3.405729 2.160153 8 N 3.712000 4.222609 3.712000 2.438618 1.398251 9 H 4.454721 4.744768 3.978752 2.600991 2.039416 10 H 3.978752 4.744768 4.454721 3.286200 2.039416 11 H 3.874752 3.412136 2.156188 1.087691 2.160153 12 H 3.396753 2.158338 1.087224 2.145349 3.411170 13 H 2.163089 1.086034 2.163089 3.413168 3.911400 14 H 1.087224 2.158338 3.396753 3.874237 3.411170 6 7 8 9 10 6 C 0.000000 7 H 1.087691 0.000000 8 N 2.438618 2.668082 0.000000 9 H 3.286200 3.615216 1.013708 0.000000 10 H 2.600991 2.426967 1.013708 1.667506 0.000000 11 H 3.405729 4.305599 2.668082 2.426967 3.615216 12 H 3.874237 4.961928 4.581193 4.682381 5.394283 13 H 3.413168 4.309550 5.308568 5.814988 5.814988 14 H 2.145349 2.469429 4.581193 5.394283 4.682381 11 12 13 14 11 H 0.000000 12 H 2.469429 0.000000 13 H 4.309550 2.494836 0.000000 14 H 4.961928 4.301991 2.494836 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003250 -1.172642 1.203614 2 6 0 0.003039 -1.883905 -0.000000 3 6 0 0.003250 -1.172642 -1.203614 4 6 0 0.003250 0.221715 -1.209578 5 6 0 0.003619 0.941464 0.000000 6 6 0 0.003250 0.221715 1.209578 7 1 0 0.004919 0.763382 2.152800 8 7 0 0.068893 2.338191 0.000000 9 1 0 -0.305330 2.776845 -0.833753 10 1 0 -0.305330 2.776845 0.833753 11 1 0 0.004919 0.763382 -2.152800 12 1 0 0.000113 -1.706042 -2.150995 13 1 0 0.000394 -2.969935 -0.000000 14 1 0 0.000113 -1.706042 2.150995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6027812 2.5826325 1.7708707 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7487728760 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. 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= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.003250 -1.172642 1.203614 2 C 2 1.9255 1.100 0.003039 -1.883905 -0.000000 3 C 3 1.9255 1.100 0.003250 -1.172642 -1.203614 4 C 4 1.9255 1.100 0.003250 0.221715 -1.209578 5 C 5 1.9255 1.100 0.003619 0.941464 0.000000 6 C 6 1.9255 1.100 0.003250 0.221715 1.209578 7 H 7 1.4430 1.100 0.004919 0.763382 2.152800 8 N 8 1.8300 1.100 0.068893 2.338191 0.000000 9 H 9 1.4430 1.100 -0.305330 2.776845 -0.833753 10 H 10 1.4430 1.100 -0.305330 2.776845 0.833753 11 H 11 1.4430 1.100 0.004919 0.763382 -2.152800 12 H 12 1.4430 1.100 0.000113 -1.706042 -2.150995 13 H 13 1.4430 1.100 0.000394 -2.969935 -0.000000 14 H 14 1.4430 1.100 0.000113 -1.706042 2.150995 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.72D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/590165/Gau-6438.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000207 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=38285076. 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= 4377792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1205. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1128 463. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1205. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 933 363. Error on total polarization charges = 0.00733 SCF Done: E(RB3LYP) = -287.608631862 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0100 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 0.000172631 0.000005896 0.000064976 2 6 0.000142472 -0.000032098 -0.000082813 3 6 0.000028979 0.000005896 -0.000182163 4 6 -0.000204321 0.000037553 0.000026657 5 6 -0.000237505 -0.000039126 0.000138051 6 6 -0.000124287 0.000037553 0.000164348 7 1 0.000020743 -0.000073758 -0.000064656 8 7 0.000118362 0.000465445 -0.000068799 9 1 0.000079792 -0.000180202 -0.000020076 10 1 0.000056936 -0.000180202 -0.000059398 11 1 0.000066448 -0.000073758 0.000013976 12 1 -0.000010100 -0.000004893 0.000067854 13 1 -0.000046190 0.000036587 0.000026848 14 1 -0.000063960 -0.000004893 -0.000024806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465445 RMS 0.000120382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299172 RMS 0.000064442 Search for a local minimum. Step number 4 out of a maximum of 73 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= -8.57D-06 DEPred=-6.50D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 8.4853D-01 4.5275D-02 Trust test= 1.32D+00 RLast= 1.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01984 0.02043 0.02611 0.02836 0.02837 Eigenvalues --- 0.02849 0.02856 0.02857 0.02858 0.02892 Eigenvalues --- 0.04021 0.15914 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16621 0.22000 0.22185 Eigenvalues --- 0.23733 0.24962 0.33199 0.33245 0.33251 Eigenvalues --- 0.33264 0.33863 0.44115 0.44417 0.49367 Eigenvalues --- 0.50409 0.50912 0.56005 0.56309 0.56808 Eigenvalues --- 0.58977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.18580468D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66343 -0.66343 Iteration 1 RMS(Cart)= 0.00107453 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 ClnCor: largest displacement from symmetrization is 7.05D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64196 -0.00010 -0.00016 -0.00004 -0.00020 2.64175 R2 2.63498 -0.00013 -0.00025 -0.00007 -0.00032 2.63465 R3 2.05456 0.00007 0.00065 -0.00036 0.00029 2.05485 R4 2.64196 -0.00010 -0.00016 -0.00004 -0.00020 2.64175 R5 2.05231 0.00005 0.00030 -0.00015 0.00015 2.05246 R6 2.63498 -0.00013 -0.00025 -0.00007 -0.00032 2.63465 R7 2.05456 0.00007 0.00065 -0.00036 0.00029 2.05485 R8 2.65983 -0.00003 0.00046 -0.00035 0.00011 2.65994 R9 2.05544 0.00006 0.00008 0.00010 0.00018 2.05562 R10 2.65983 -0.00003 0.00046 -0.00035 0.00011 2.65994 R11 2.64231 0.00030 0.00084 0.00007 0.00091 2.64322 R12 2.05544 0.00006 0.00008 0.00010 0.00018 2.05562 R13 1.91563 0.00012 0.00077 -0.00027 0.00049 1.91612 R14 1.91563 0.00012 0.00077 -0.00027 0.00049 1.91612 A1 2.10880 0.00000 0.00048 -0.00037 0.00011 2.10892 A2 2.09507 -0.00001 -0.00021 0.00011 -0.00010 2.09497 A3 2.07930 0.00001 -0.00027 0.00025 -0.00001 2.07929 A4 2.07413 0.00002 -0.00045 0.00041 -0.00004 2.07409 A5 2.10453 -0.00001 0.00022 -0.00020 0.00002 2.10454 A6 2.10453 -0.00001 0.00022 -0.00020 0.00002 2.10454 A7 2.10880 0.00000 0.00048 -0.00037 0.00011 2.10892 A8 2.09507 -0.00001 -0.00021 0.00011 -0.00010 2.09497 A9 2.07930 0.00001 -0.00027 0.00025 -0.00001 2.07929 A10 2.10328 0.00000 -0.00013 0.00008 -0.00006 2.10323 A11 2.09636 0.00002 0.00061 -0.00026 0.00036 2.09672 A12 2.08354 -0.00002 -0.00048 0.00018 -0.00030 2.08324 A13 2.06806 -0.00003 -0.00024 0.00017 -0.00007 2.06799 A14 2.10693 0.00002 0.00016 -0.00011 0.00004 2.10697 A15 2.10693 0.00002 0.00016 -0.00011 0.00004 2.10697 A16 2.10328 0.00000 -0.00013 0.00008 -0.00006 2.10323 A17 2.09636 0.00002 0.00061 -0.00026 0.00036 2.09672 A18 2.08354 -0.00002 -0.00048 0.00018 -0.00030 2.08324 A19 1.99876 -0.00002 -0.00012 -0.00122 -0.00135 1.99740 A20 1.99876 -0.00002 -0.00012 -0.00122 -0.00135 1.99740 A21 1.93151 -0.00011 -0.00295 -0.00004 -0.00300 1.92851 D1 0.00035 -0.00002 -0.00198 0.00092 -0.00106 -0.00071 D2 -3.13876 -0.00001 -0.00040 -0.00027 -0.00067 -3.13943 D3 3.13843 -0.00002 -0.00199 0.00069 -0.00130 3.13712 D4 -0.00068 -0.00002 -0.00042 -0.00050 -0.00092 -0.00160 D5 -0.00048 -0.00001 -0.00016 -0.00018 -0.00034 -0.00082 D6 -3.13999 -0.00003 -0.00122 -0.00026 -0.00149 -3.14148 D7 -3.13859 -0.00000 -0.00014 0.00005 -0.00009 -3.13868 D8 0.00508 -0.00002 -0.00121 -0.00003 -0.00124 0.00384 D9 -0.00035 0.00002 0.00198 -0.00092 0.00106 0.00071 D10 -3.13843 0.00002 0.00199 -0.00069 0.00130 -3.13712 D11 3.13876 0.00001 0.00040 0.00027 0.00067 3.13943 D12 0.00068 0.00002 0.00042 0.00050 0.00092 0.00160 D13 0.00048 0.00001 0.00016 0.00018 0.00034 0.00082 D14 3.13999 0.00003 0.00122 0.00026 0.00149 3.14148 D15 3.13859 0.00000 0.00014 -0.00005 0.00009 3.13868 D16 -0.00508 0.00002 0.00121 0.00003 0.00124 -0.00384 D17 -0.00059 -0.00003 -0.00227 0.00056 -0.00171 -0.00230 D18 3.08727 -0.00001 -0.00075 -0.00068 -0.00142 3.08584 D19 -3.14012 -0.00005 -0.00333 0.00048 -0.00285 3.14021 D20 -0.05226 -0.00003 -0.00181 -0.00076 -0.00257 -0.05483 D21 0.00059 0.00003 0.00227 -0.00056 0.00171 0.00230 D22 3.14012 0.00005 0.00333 -0.00048 0.00285 -3.14021 D23 -3.08727 0.00001 0.00075 0.00068 0.00142 -3.08584 D24 0.05226 0.00003 0.00181 0.00076 0.00257 0.05483 D25 0.46921 0.00009 0.00150 0.00184 0.00334 0.47255 D26 2.72732 -0.00010 -0.00305 -0.00058 -0.00363 2.72368 D27 -2.72732 0.00010 0.00305 0.00058 0.00363 -2.72368 D28 -0.46921 -0.00009 -0.00150 -0.00184 -0.00334 -0.47255 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004981 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-1.590832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058993 0.002211 -0.016086 2 6 0 -0.069028 0.012585 1.381794 3 6 0 1.150606 0.002211 2.064922 4 6 0 2.358907 -0.017274 1.369639 5 6 0 2.373331 -0.025906 -0.037842 6 6 0 1.143183 -0.017274 -0.721908 7 1 0 1.137723 -0.025084 -1.809654 8 7 0 3.581921 0.021572 -0.740342 9 1 0 4.374776 -0.361502 -0.237581 10 1 0 3.537459 -0.361502 -1.678111 11 1 0 3.301386 -0.025084 1.912738 12 1 0 1.165448 0.005786 3.152192 13 1 0 -1.007969 0.025743 1.927559 14 1 0 -0.996414 0.005786 -0.567102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397955 0.000000 3 C 2.407015 1.397955 0.000000 4 C 2.786907 2.428150 1.394199 0.000000 5 C 2.432584 2.825238 2.432584 1.407581 0.000000 6 C 1.394199 2.428150 2.786907 2.419205 1.407581 7 H 2.156330 3.412186 3.874693 3.405768 2.160103 8 N 3.712300 4.222911 3.712300 2.439117 1.398731 9 H 4.454172 4.744440 3.978577 2.601033 2.039191 10 H 3.978577 4.744440 4.454172 3.285766 2.039191 11 H 3.874693 3.412186 2.156330 1.087788 2.160103 12 H 3.396653 2.158306 1.087377 2.145314 3.411202 13 H 2.163069 1.086113 2.163069 3.413060 3.911350 14 H 1.087377 2.158306 3.396653 3.874232 3.411202 6 7 8 9 10 6 C 0.000000 7 H 1.087788 0.000000 8 N 2.439117 2.668278 0.000000 9 H 3.285766 3.614291 1.013969 0.000000 10 H 2.601033 2.426770 1.013969 1.666201 0.000000 11 H 3.405768 4.305536 2.668278 2.426770 3.614291 12 H 3.874232 4.962019 4.581638 4.682440 5.393808 13 H 3.413060 4.309680 5.308936 5.814785 5.814785 14 H 2.145314 2.469702 4.581638 5.393808 4.682440 11 12 13 14 11 H 0.000000 12 H 2.469702 0.000000 13 H 4.309680 2.494767 0.000000 14 H 4.962019 4.301952 2.494767 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002733 -1.172624 1.203507 2 6 0 0.003168 -1.883854 -0.000000 3 6 0 0.002733 -1.172624 -1.203507 4 6 0 0.002733 0.221561 -1.209603 5 6 0 0.004162 0.941384 0.000000 6 6 0 0.002733 0.221561 1.209603 7 1 0 0.002498 0.763523 2.152768 8 7 0 0.071173 2.338509 0.000000 9 1 0 -0.305815 2.776638 -0.833101 10 1 0 -0.305815 2.776638 0.833101 11 1 0 0.002498 0.763523 -2.152768 12 1 0 -0.001148 -1.706176 -2.150976 13 1 0 0.001146 -2.969965 -0.000000 14 1 0 -0.001148 -1.706176 2.150976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6029638 2.5823928 1.7708310 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7436119605 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. 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= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.002733 -1.172624 1.203507 2 C 2 1.9255 1.100 0.003168 -1.883854 -0.000000 3 C 3 1.9255 1.100 0.002733 -1.172624 -1.203507 4 C 4 1.9255 1.100 0.002733 0.221561 -1.209603 5 C 5 1.9255 1.100 0.004162 0.941384 0.000000 6 C 6 1.9255 1.100 0.002733 0.221561 1.209603 7 H 7 1.4430 1.100 0.002498 0.763523 2.152768 8 N 8 1.8300 1.100 0.071173 2.338509 0.000000 9 H 9 1.4430 1.100 -0.305815 2.776638 -0.833101 10 H 10 1.4430 1.100 -0.305815 2.776638 0.833101 11 H 11 1.4430 1.100 0.002498 0.763523 -2.152768 12 H 12 1.4430 1.100 -0.001148 -1.706176 -2.150976 13 H 13 1.4430 1.100 0.001146 -2.969965 -0.000000 14 H 14 1.4430 1.100 -0.001148 -1.706176 2.150976 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.72D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/590165/Gau-6438.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000177 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=38285076. 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= 4363308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1195. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 793 179. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1195. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 767 219. Error on total polarization charges = 0.00733 SCF Done: E(RB3LYP) = -287.608633689 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0100 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 -0.000085715 0.000008827 -0.000034821 2 6 0.000049520 -0.000029008 -0.000028784 3 6 -0.000012165 0.000008827 0.000091714 4 6 0.000015699 0.000010308 -0.000156352 5 6 -0.000244688 -0.000068497 0.000142226 6 6 0.000143629 0.000010308 0.000063742 7 1 -0.000014965 0.000002685 0.000000388 8 7 0.000186884 0.000103287 -0.000108627 9 1 -0.000020281 -0.000033948 0.000018383 10 1 -0.000026011 -0.000033948 0.000008525 11 1 -0.000007744 0.000002685 0.000012812 12 1 -0.000009287 0.000001886 -0.000031228 13 1 0.000002586 0.000014703 -0.000001503 14 1 0.000022539 0.000001886 0.000023526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244688 RMS 0.000072342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164599 RMS 0.000032487 Search for a local minimum. Step number 5 out of a maximum of 73 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= -1.83D-06 DEPred=-1.59D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2733D-02 Trust test= 1.15D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01867 0.01984 0.02634 0.02835 0.02837 Eigenvalues --- 0.02849 0.02856 0.02857 0.02859 0.02907 Eigenvalues --- 0.03701 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.17143 0.22000 0.22539 Eigenvalues --- 0.23763 0.24963 0.33198 0.33251 0.33264 Eigenvalues --- 0.33276 0.34322 0.43484 0.44417 0.47948 Eigenvalues --- 0.50409 0.52449 0.56309 0.56808 0.56970 Eigenvalues --- 0.59154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.27190296D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51986 -0.75119 0.23134 Iteration 1 RMS(Cart)= 0.00028138 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 1.48D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64175 -0.00001 -0.00005 0.00001 -0.00004 2.64171 R2 2.63465 0.00002 -0.00008 0.00010 0.00002 2.63467 R3 2.05485 -0.00003 -0.00007 -0.00000 -0.00008 2.05477 R4 2.64175 -0.00001 -0.00005 0.00001 -0.00004 2.64171 R5 2.05246 -0.00000 -0.00003 0.00004 0.00001 2.05247 R6 2.63465 0.00002 -0.00008 0.00010 0.00002 2.63467 R7 2.05485 -0.00003 -0.00007 -0.00000 -0.00008 2.05477 R8 2.65994 -0.00010 -0.00010 -0.00012 -0.00023 2.65972 R9 2.05562 -0.00000 0.00007 -0.00006 0.00000 2.05562 R10 2.65994 -0.00010 -0.00010 -0.00012 -0.00023 2.65972 R11 2.64322 0.00016 0.00018 0.00043 0.00061 2.64383 R12 2.05562 -0.00000 0.00007 -0.00006 0.00000 2.05562 R13 1.91612 0.00001 -0.00001 0.00012 0.00011 1.91624 R14 1.91612 0.00001 -0.00001 0.00012 0.00011 1.91624 A1 2.10892 -0.00004 -0.00011 -0.00005 -0.00016 2.10876 A2 2.09497 0.00001 0.00002 -0.00002 -0.00000 2.09497 A3 2.07929 0.00003 0.00009 0.00007 0.00016 2.07945 A4 2.07409 0.00002 0.00014 0.00001 0.00014 2.07424 A5 2.10454 -0.00001 -0.00007 -0.00000 -0.00007 2.10447 A6 2.10454 -0.00001 -0.00007 -0.00000 -0.00007 2.10447 A7 2.10892 -0.00004 -0.00011 -0.00005 -0.00016 2.10876 A8 2.09497 0.00001 0.00002 -0.00002 -0.00000 2.09497 A9 2.07929 0.00003 0.00009 0.00007 0.00016 2.07945 A10 2.10323 0.00002 0.00002 0.00004 0.00006 2.10328 A11 2.09672 -0.00002 -0.00003 -0.00007 -0.00010 2.09661 A12 2.08324 0.00001 0.00001 0.00004 0.00005 2.08329 A13 2.06799 0.00002 0.00005 0.00001 0.00006 2.06804 A14 2.10697 -0.00001 -0.00003 -0.00000 -0.00004 2.10694 A15 2.10697 -0.00001 -0.00003 -0.00000 -0.00004 2.10694 A16 2.10323 0.00002 0.00002 0.00004 0.00006 2.10328 A17 2.09672 -0.00002 -0.00003 -0.00007 -0.00010 2.09661 A18 2.08324 0.00001 0.00001 0.00004 0.00005 2.08329 A19 1.99740 -0.00005 -0.00066 -0.00017 -0.00084 1.99657 A20 1.99740 -0.00005 -0.00066 -0.00017 -0.00084 1.99657 A21 1.92851 0.00002 -0.00053 -0.00014 -0.00068 1.92783 D1 -0.00071 0.00001 0.00014 -0.00006 0.00008 -0.00063 D2 -3.13943 -0.00001 -0.00021 -0.00012 -0.00033 -3.13976 D3 3.13712 0.00001 0.00002 0.00005 0.00007 3.13719 D4 -0.00160 -0.00001 -0.00033 -0.00001 -0.00034 -0.00194 D5 -0.00082 0.00000 -0.00012 0.00013 0.00001 -0.00081 D6 -3.14148 0.00000 -0.00035 0.00019 -0.00016 3.14155 D7 -3.13868 0.00000 0.00000 0.00002 0.00002 -3.13867 D8 0.00384 0.00000 -0.00022 0.00008 -0.00014 0.00369 D9 0.00071 -0.00001 -0.00014 0.00006 -0.00008 0.00063 D10 -3.13712 -0.00001 -0.00002 -0.00005 -0.00007 -3.13719 D11 3.13943 0.00001 0.00021 0.00012 0.00033 3.13976 D12 0.00160 0.00001 0.00033 0.00001 0.00034 0.00194 D13 0.00082 -0.00000 0.00012 -0.00013 -0.00001 0.00081 D14 3.14148 -0.00000 0.00035 -0.00019 0.00016 -3.14155 D15 3.13868 -0.00000 -0.00000 -0.00002 -0.00002 3.13867 D16 -0.00384 -0.00000 0.00022 -0.00008 0.00014 -0.00369 D17 -0.00230 0.00001 -0.00010 0.00019 0.00009 -0.00221 D18 3.08584 -0.00000 -0.00048 0.00024 -0.00024 3.08560 D19 3.14021 0.00001 -0.00032 0.00025 -0.00007 3.14014 D20 -0.05483 -0.00000 -0.00070 0.00030 -0.00040 -0.05523 D21 0.00230 -0.00001 0.00010 -0.00019 -0.00009 0.00221 D22 -3.14021 -0.00001 0.00032 -0.00025 0.00007 -3.14014 D23 -3.08584 0.00000 0.00048 -0.00024 0.00024 -3.08560 D24 0.05483 0.00000 0.00070 -0.00030 0.00040 0.05523 D25 0.47255 0.00003 0.00121 0.00024 0.00146 0.47401 D26 2.72368 -0.00003 -0.00082 -0.00030 -0.00112 2.72256 D27 -2.72368 0.00003 0.00082 0.00030 0.00112 -2.72256 D28 -0.47255 -0.00003 -0.00121 -0.00024 -0.00146 -0.47401 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.478928D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,3) 1.398 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0874 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4076 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4076 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.3987 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0878 -DE/DX = 0.0 ! ! R13 R(8,9) 1.014 -DE/DX = 0.0 ! ! R14 R(8,10) 1.014 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.832 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.0329 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.1347 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8369 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.5815 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.5815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.832 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0329 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.1347 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.506 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.133 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.361 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.487 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.7205 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7205 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.506 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.133 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.361 -DE/DX = 0.0 ! ! A19 A(5,8,9) 114.4428 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.4428 -DE/DX = 0.0 ! ! A21 A(9,8,10) 110.4952 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0408 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.8762 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.7439 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -0.0916 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0468 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0064 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.8333 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.2199 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0408 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.7439 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.8762 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0916 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0468 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0064 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.8333 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.2199 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.132 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 176.8057 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9208 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -3.1416 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.132 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.9208 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -176.8057 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 3.1416 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 27.0754 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 156.0556 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -156.0556 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) -27.0754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058993 0.002211 -0.016086 2 6 0 -0.069028 0.012585 1.381794 3 6 0 1.150606 0.002211 2.064922 4 6 0 2.358907 -0.017274 1.369639 5 6 0 2.373331 -0.025906 -0.037842 6 6 0 1.143183 -0.017274 -0.721908 7 1 0 1.137723 -0.025084 -1.809654 8 7 0 3.581921 0.021572 -0.740342 9 1 0 4.374776 -0.361502 -0.237581 10 1 0 3.537459 -0.361502 -1.678111 11 1 0 3.301386 -0.025084 1.912738 12 1 0 1.165448 0.005786 3.152192 13 1 0 -1.007969 0.025743 1.927559 14 1 0 -0.996414 0.005786 -0.567102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397955 0.000000 3 C 2.407015 1.397955 0.000000 4 C 2.786907 2.428150 1.394199 0.000000 5 C 2.432584 2.825238 2.432584 1.407581 0.000000 6 C 1.394199 2.428150 2.786907 2.419205 1.407581 7 H 2.156330 3.412186 3.874693 3.405768 2.160103 8 N 3.712300 4.222911 3.712300 2.439117 1.398731 9 H 4.454172 4.744440 3.978577 2.601033 2.039191 10 H 3.978577 4.744440 4.454172 3.285766 2.039191 11 H 3.874693 3.412186 2.156330 1.087788 2.160103 12 H 3.396653 2.158306 1.087377 2.145314 3.411202 13 H 2.163069 1.086113 2.163069 3.413060 3.911350 14 H 1.087377 2.158306 3.396653 3.874232 3.411202 6 7 8 9 10 6 C 0.000000 7 H 1.087788 0.000000 8 N 2.439117 2.668278 0.000000 9 H 3.285766 3.614291 1.013969 0.000000 10 H 2.601033 2.426770 1.013969 1.666201 0.000000 11 H 3.405768 4.305536 2.668278 2.426770 3.614291 12 H 3.874232 4.962019 4.581638 4.682440 5.393808 13 H 3.413060 4.309680 5.308936 5.814785 5.814785 14 H 2.145314 2.469702 4.581638 5.393808 4.682440 11 12 13 14 11 H 0.000000 12 H 2.469702 0.000000 13 H 4.309680 2.494767 0.000000 14 H 4.962019 4.301952 2.494767 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002733 -1.172624 1.203507 2 6 0 0.003168 -1.883854 -0.000000 3 6 0 0.002733 -1.172624 -1.203507 4 6 0 0.002733 0.221561 -1.209603 5 6 0 0.004162 0.941384 0.000000 6 6 0 0.002733 0.221561 1.209603 7 1 0 0.002498 0.763523 2.152768 8 7 0 0.071173 2.338509 0.000000 9 1 0 -0.305815 2.776638 -0.833101 10 1 0 -0.305815 2.776638 0.833101 11 1 0 0.002498 0.763523 -2.152768 12 1 0 -0.001148 -1.706176 -2.150976 13 1 0 0.001146 -2.969965 -0.000000 14 1 0 -0.001148 -1.706176 2.150976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6029638 2.5823928 1.7708310 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33609 -10.22696 -10.18694 -10.18692 -10.18122 Alpha occ. eigenvalues -- -10.18121 -10.17764 -0.91318 -0.83104 -0.73971 Alpha occ. eigenvalues -- -0.72040 -0.60673 -0.59264 -0.51845 -0.49947 Alpha occ. eigenvalues -- -0.47373 -0.42787 -0.42037 -0.41318 -0.37925 Alpha occ. eigenvalues -- -0.35376 -0.33658 -0.30756 -0.24781 -0.20357 Alpha virt. eigenvalues -- 0.00228 0.01710 0.09290 0.10530 0.13218 Alpha virt. eigenvalues -- 0.16511 0.16970 0.17166 0.19615 0.19808 Alpha virt. eigenvalues -- 0.26283 0.30892 0.32421 0.34712 0.35477 Alpha virt. eigenvalues -- 0.47437 0.52271 0.53714 0.55002 0.56692 Alpha virt. eigenvalues -- 0.59303 0.59929 0.59963 0.60083 0.61663 Alpha virt. eigenvalues -- 0.62041 0.63320 0.66398 0.67203 0.70945 Alpha virt. eigenvalues -- 0.76020 0.80110 0.84091 0.84239 0.85781 Alpha virt. eigenvalues -- 0.86675 0.89672 0.91176 0.92982 0.94326 Alpha virt. eigenvalues -- 0.97891 0.97987 1.02327 1.03756 1.10679 Alpha virt. eigenvalues -- 1.12667 1.18006 1.19866 1.26570 1.32051 Alpha virt. eigenvalues -- 1.38689 1.44300 1.44688 1.48588 1.49587 Alpha virt. eigenvalues -- 1.51873 1.54020 1.75811 1.78300 1.84047 Alpha virt. eigenvalues -- 1.88286 1.89094 1.94173 1.95831 1.97912 Alpha virt. eigenvalues -- 2.05821 2.09028 2.09190 2.14131 2.17928 Alpha virt. eigenvalues -- 2.19128 2.25100 2.27549 2.31554 2.44890 Alpha virt. eigenvalues -- 2.45974 2.48629 2.57622 2.58636 2.66859 Alpha virt. eigenvalues -- 2.72155 2.73438 2.73585 2.82114 2.88177 Alpha virt. eigenvalues -- 3.08053 3.41110 3.83775 4.08656 4.11908 Alpha virt. eigenvalues -- 4.13132 4.33203 4.36293 4.69281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864499 0.545830 -0.026964 -0.042677 -0.012664 0.540973 2 C 0.545830 4.907670 0.545830 -0.044732 -0.036386 -0.044732 3 C -0.026964 0.545830 4.864499 0.540973 -0.012664 -0.042677 4 C -0.042677 -0.044732 0.540973 5.002551 0.539090 -0.055015 5 C -0.012664 -0.036386 -0.012664 0.539090 4.505055 0.539090 6 C 0.540973 -0.044732 -0.042677 -0.055015 0.539090 5.002551 7 H -0.040805 0.004722 0.000290 0.005766 -0.043805 0.354215 8 N 0.004795 0.000548 0.004795 -0.070773 0.312991 -0.070773 9 H -0.000154 0.000004 -0.000006 -0.007782 -0.022875 0.005121 10 H -0.000006 0.000004 -0.000154 0.005121 -0.022875 -0.007782 11 H 0.000290 0.004722 -0.040805 0.354215 -0.043805 0.005766 12 H 0.004681 -0.042437 0.358695 -0.039686 0.003662 0.000806 13 H -0.042696 0.362451 -0.042696 0.004652 0.000662 0.004652 14 H 0.358695 -0.042437 0.004681 0.000806 0.003662 -0.039686 7 8 9 10 11 12 1 C -0.040805 0.004795 -0.000154 -0.000006 0.000290 0.004681 2 C 0.004722 0.000548 0.000004 0.000004 0.004722 -0.042437 3 C 0.000290 0.004795 -0.000006 -0.000154 -0.040805 0.358695 4 C 0.005766 -0.070773 -0.007782 0.005121 0.354215 -0.039686 5 C -0.043805 0.312991 -0.022875 -0.022875 -0.043805 0.003662 6 C 0.354215 -0.070773 0.005121 -0.007782 0.005766 0.000806 7 H 0.591155 -0.007336 -0.000108 0.005134 -0.000166 0.000015 8 N -0.007336 7.013481 0.313460 0.313460 -0.007336 -0.000117 9 H -0.000108 0.313460 0.394345 -0.028194 0.005134 -0.000008 10 H 0.005134 0.313460 -0.028194 0.394345 -0.000108 0.000003 11 H -0.000166 -0.007336 0.005134 -0.000108 0.591155 -0.005839 12 H 0.000015 -0.000117 -0.000008 0.000003 -0.005839 0.585661 13 H -0.000164 0.000004 -0.000000 -0.000000 -0.000164 -0.005272 14 H -0.005839 -0.000117 0.000003 -0.000008 0.000015 -0.000189 13 14 1 C -0.042696 0.358695 2 C 0.362451 -0.042437 3 C -0.042696 0.004681 4 C 0.004652 0.000806 5 C 0.000662 0.003662 6 C 0.004652 -0.039686 7 H -0.000164 -0.005839 8 N 0.000004 -0.000117 9 H -0.000000 0.000003 10 H -0.000000 -0.000008 11 H -0.000164 0.000015 12 H -0.005272 -0.000189 13 H 0.589976 -0.005272 14 H -0.005272 0.585661 Mulliken charges: 1 1 C -0.153796 2 C -0.161056 3 C -0.153796 4 C -0.192507 5 C 0.290864 6 C -0.192507 7 H 0.136924 8 N -0.807082 9 H 0.341058 10 H 0.341058 11 H 0.136924 12 H 0.140025 13 H 0.133867 14 H 0.140025 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013771 2 C -0.027189 3 C -0.013771 4 C -0.055583 5 C 0.290864 6 C -0.055583 8 N -0.124967 Electronic spatial extent (au): = 685.9193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3763 Y= 1.6169 Z= -0.0000 Tot= 2.1233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4054 YY= -33.3364 ZZ= -35.5560 XY= -3.9324 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3061 YY= 4.7629 ZZ= 2.5433 XY= -3.9324 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2448 YYY= 18.5470 ZZZ= -0.0000 XYY= -11.4095 XXY= 2.9407 XXZ= 0.0000 XZZ= -0.9707 YZZ= 5.7418 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.4258 YYYY= -480.4843 ZZZZ= -275.5514 XXXY= -2.0002 XXXZ= -0.0000 YYYX= -31.8970 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -111.4913 XXZZ= -63.4209 YYZZ= -119.2833 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -2.2891 N-N= 2.707436119605D+02 E-N=-1.208448246329D+03 KE= 2.847716456820D+02 Symmetry A' KE= 2.020341645512D+02 Symmetry A" KE= 8.273748113074D+01 B after Tr= 0.005057 0.004044 -0.002939 Rot= 1.000000 -0.000097 -0.000000 -0.000166 Ang= -0.02 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39795494 B2=1.39795494 B3=1.39419867 B4=1.40758142 B5=1.39419867 B6=1.08778792 B7=1.39873126 B8=1.01396925 B9=1.01396925 B10=1.08778792 B11=1.08737735 B12=1.08611292 B13=1.08737735 A1=118.83687005 A2=120.83204597 A3=120.50596089 A4=120.83204597 A5=120.13301071 A6=120.72054539 A7=114.44282271 A8=114.44282271 A9=119.36100728 A10=119.13466281 A11=120.58146149 A12=120.03294688 D1=0.04076985 D2=0.04675763 D3=-0.04076985 D4=-179.99355762 D5=-176.80565676 D6=-156.05563156 D7=-27.07538355 D8=179.92079997 D9=179.83334436 D10=-179.87623254 D11=179.74390886 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C6H7N1\BESSELMAN\28-Mar-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectiv ity\\C6H7N aniline Cs (in water)\\0,1\C,-0.0589925028,0.0022105503,-0. 0160862007\C,-0.0690284604,0.0125851787,1.3817942162\C,1.1506056935,0. 0022105502,2.0649215186\C,2.3589072141,-0.0172744996,1.3696390643\C,2. 3733312326,-0.025906113,-0.0378419783\C,1.1431829929,-0.0172744995,-0. 7219079442\H,1.1377230237,-0.025083699,-1.8096541257\N,3.5819208146,0. 0215722678,-0.7403419089\H,4.3747758661,-0.3615018818,-0.2375808285\H, 3.5374590421,-0.3615018817,-1.6781110636\H,3.3013855612,-0.0250836993, 1.9127377035\H,1.1654480967,0.0057861994,3.1521916841\H,-1.0079688325, 0.0257432502,1.9275589292\H,-0.9964136089,0.0057861996,-0.5671019715\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-287.6086337\RMSD=3.351e-09\RMS F=7.234e-05\Dipole=0.5433713,-0.5503164,-0.3158378\Quadrupole=3.061946 3,-5.3484641,2.2865178,-2.6350559,-0.6807041,1.531642\PG=CS [SG(C2H1N1 ),X(C4H6)]\\@ The archive entry for this job was punched. "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 9 minutes 28.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 50.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 28 12:41:53 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/590165/Gau-6438.chk" --------------------------- C6H7N aniline Cs (in water) --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0589925028,0.0022105503,-0.0160862007 C,0,-0.0690284604,0.0125851787,1.3817942162 C,0,1.1506056935,0.0022105502,2.0649215186 C,0,2.3589072141,-0.0172744996,1.3696390643 C,0,2.3733312326,-0.025906113,-0.0378419783 C,0,1.1431829929,-0.0172744995,-0.7219079442 H,0,1.1377230237,-0.025083699,-1.8096541257 N,0,3.5819208146,0.0215722678,-0.7403419089 H,0,4.3747758661,-0.3615018818,-0.2375808285 H,0,3.5374590421,-0.3615018817,-1.6781110636 H,0,3.3013855612,-0.0250836993,1.9127377035 H,0,1.1654480967,0.0057861994,3.1521916841 H,0,-1.0079688325,0.0257432502,1.9275589292 H,0,-0.9964136089,0.0057861996,-0.5671019715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3942 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.398 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3942 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0874 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4076 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0878 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4076 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3987 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.014 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.014 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.832 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.0329 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.1347 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8369 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.5815 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.5815 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.832 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0329 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.1347 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.506 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.133 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.361 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.487 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.7205 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.7205 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.506 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.133 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.361 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 114.4428 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 114.4428 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 110.4952 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0408 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.8762 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.7439 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -0.0916 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0468 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.9936 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -179.8333 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.2199 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0408 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.7439 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.8762 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0916 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0468 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9936 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.8333 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.2199 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.132 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 176.8057 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 179.9208 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -3.1416 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.132 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -179.9208 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -176.8057 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 3.1416 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 27.0754 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 156.0556 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -156.0556 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) -27.0754 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.058993 0.002211 -0.016086 2 6 0 -0.069028 0.012585 1.381794 3 6 0 1.150606 0.002211 2.064922 4 6 0 2.358907 -0.017274 1.369639 5 6 0 2.373331 -0.025906 -0.037842 6 6 0 1.143183 -0.017274 -0.721908 7 1 0 1.137723 -0.025084 -1.809654 8 7 0 3.581921 0.021572 -0.740342 9 1 0 4.374776 -0.361502 -0.237581 10 1 0 3.537459 -0.361502 -1.678111 11 1 0 3.301386 -0.025084 1.912738 12 1 0 1.165448 0.005786 3.152192 13 1 0 -1.007969 0.025743 1.927559 14 1 0 -0.996414 0.005786 -0.567102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397955 0.000000 3 C 2.407015 1.397955 0.000000 4 C 2.786907 2.428150 1.394199 0.000000 5 C 2.432584 2.825238 2.432584 1.407581 0.000000 6 C 1.394199 2.428150 2.786907 2.419205 1.407581 7 H 2.156330 3.412186 3.874693 3.405768 2.160103 8 N 3.712300 4.222911 3.712300 2.439117 1.398731 9 H 4.454172 4.744440 3.978577 2.601033 2.039191 10 H 3.978577 4.744440 4.454172 3.285766 2.039191 11 H 3.874693 3.412186 2.156330 1.087788 2.160103 12 H 3.396653 2.158306 1.087377 2.145314 3.411202 13 H 2.163069 1.086113 2.163069 3.413060 3.911350 14 H 1.087377 2.158306 3.396653 3.874232 3.411202 6 7 8 9 10 6 C 0.000000 7 H 1.087788 0.000000 8 N 2.439117 2.668278 0.000000 9 H 3.285766 3.614291 1.013969 0.000000 10 H 2.601033 2.426770 1.013969 1.666201 0.000000 11 H 3.405768 4.305536 2.668278 2.426770 3.614291 12 H 3.874232 4.962019 4.581638 4.682440 5.393808 13 H 3.413060 4.309680 5.308936 5.814785 5.814785 14 H 2.145314 2.469702 4.581638 5.393808 4.682440 11 12 13 14 11 H 0.000000 12 H 2.469702 0.000000 13 H 4.309680 2.494767 0.000000 14 H 4.962019 4.301952 2.494767 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002733 -1.172624 1.203507 2 6 0 0.003168 -1.883854 0.000000 3 6 0 0.002733 -1.172624 -1.203507 4 6 0 0.002733 0.221561 -1.209603 5 6 0 0.004162 0.941384 -0.000000 6 6 0 0.002733 0.221561 1.209603 7 1 0 0.002498 0.763523 2.152768 8 7 0 0.071173 2.338509 -0.000000 9 1 0 -0.305815 2.776638 -0.833101 10 1 0 -0.305815 2.776638 0.833101 11 1 0 0.002498 0.763523 -2.152768 12 1 0 -0.001148 -1.706176 -2.150976 13 1 0 0.001146 -2.969965 0.000000 14 1 0 -0.001148 -1.706176 2.150976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6029638 2.5823928 1.7708310 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.7436119605 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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. 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= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.002733 -1.172624 1.203507 2 C 2 1.9255 1.100 0.003168 -1.883854 0.000000 3 C 3 1.9255 1.100 0.002733 -1.172624 -1.203507 4 C 4 1.9255 1.100 0.002733 0.221561 -1.209603 5 C 5 1.9255 1.100 0.004162 0.941384 -0.000000 6 C 6 1.9255 1.100 0.002733 0.221561 1.209603 7 H 7 1.4430 1.100 0.002498 0.763523 2.152768 8 N 8 1.8300 1.100 0.071173 2.338509 0.000000 9 H 9 1.4430 1.100 -0.305815 2.776638 -0.833101 10 H 10 1.4430 1.100 -0.305815 2.776638 0.833101 11 H 11 1.4430 1.100 0.002498 0.763523 -2.152768 12 H 12 1.4430 1.100 -0.001148 -1.706176 -2.150976 13 H 13 1.4430 1.100 0.001146 -2.969965 0.000000 14 H 14 1.4430 1.100 -0.001148 -1.706176 2.150976 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 4.72D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/590165/Gau-6438.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 (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=38285076. 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= 4363308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1195. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1155 507. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1195. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 767 219. Error on total polarization charges = 0.00733 SCF Done: E(RB3LYP) = -287.608633689 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=38290958. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 7.83D-15 3.33D-09 XBig12= 1.21D+02 8.01D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.83D-15 3.33D-09 XBig12= 1.83D+01 1.01D+00. 30 vectors produced by pass 2 Test12= 7.83D-15 3.33D-09 XBig12= 1.95D-01 9.74D-02. 30 vectors produced by pass 3 Test12= 7.83D-15 3.33D-09 XBig12= 7.87D-04 4.87D-03. 30 vectors produced by pass 4 Test12= 7.83D-15 3.33D-09 XBig12= 1.71D-06 1.92D-04. 26 vectors produced by pass 5 Test12= 7.83D-15 3.33D-09 XBig12= 1.83D-09 5.26D-06. 4 vectors produced by pass 6 Test12= 7.83D-15 3.33D-09 XBig12= 1.70D-12 1.59D-07. 1 vectors produced by pass 7 Test12= 7.83D-15 3.33D-09 XBig12= 1.20D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 181 with 30 vectors. Isotropic polarizability for W= 0.000000 84.51 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 (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33609 -10.22696 -10.18694 -10.18692 -10.18122 Alpha occ. eigenvalues -- -10.18121 -10.17764 -0.91318 -0.83104 -0.73971 Alpha occ. eigenvalues -- -0.72040 -0.60673 -0.59264 -0.51845 -0.49947 Alpha occ. eigenvalues -- -0.47373 -0.42787 -0.42037 -0.41318 -0.37925 Alpha occ. eigenvalues -- -0.35376 -0.33658 -0.30756 -0.24781 -0.20357 Alpha virt. eigenvalues -- 0.00228 0.01710 0.09290 0.10530 0.13218 Alpha virt. eigenvalues -- 0.16511 0.16970 0.17166 0.19615 0.19808 Alpha virt. eigenvalues -- 0.26283 0.30892 0.32421 0.34712 0.35477 Alpha virt. eigenvalues -- 0.47437 0.52271 0.53714 0.55002 0.56692 Alpha virt. eigenvalues -- 0.59303 0.59929 0.59963 0.60083 0.61663 Alpha virt. eigenvalues -- 0.62041 0.63320 0.66398 0.67203 0.70945 Alpha virt. eigenvalues -- 0.76020 0.80110 0.84091 0.84239 0.85781 Alpha virt. eigenvalues -- 0.86675 0.89672 0.91176 0.92982 0.94326 Alpha virt. eigenvalues -- 0.97891 0.97987 1.02327 1.03756 1.10679 Alpha virt. eigenvalues -- 1.12667 1.18006 1.19866 1.26570 1.32051 Alpha virt. eigenvalues -- 1.38689 1.44300 1.44688 1.48588 1.49587 Alpha virt. eigenvalues -- 1.51873 1.54020 1.75811 1.78300 1.84047 Alpha virt. eigenvalues -- 1.88286 1.89094 1.94173 1.95831 1.97912 Alpha virt. eigenvalues -- 2.05821 2.09028 2.09190 2.14131 2.17928 Alpha virt. eigenvalues -- 2.19128 2.25100 2.27549 2.31554 2.44890 Alpha virt. eigenvalues -- 2.45974 2.48629 2.57622 2.58636 2.66859 Alpha virt. eigenvalues -- 2.72155 2.73438 2.73585 2.82114 2.88177 Alpha virt. eigenvalues -- 3.08053 3.41110 3.83775 4.08656 4.11908 Alpha virt. eigenvalues -- 4.13132 4.33203 4.36293 4.69281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864499 0.545830 -0.026964 -0.042677 -0.012664 0.540973 2 C 0.545830 4.907670 0.545830 -0.044732 -0.036386 -0.044732 3 C -0.026964 0.545830 4.864499 0.540973 -0.012664 -0.042677 4 C -0.042677 -0.044732 0.540973 5.002551 0.539090 -0.055015 5 C -0.012664 -0.036386 -0.012664 0.539090 4.505055 0.539090 6 C 0.540973 -0.044732 -0.042677 -0.055015 0.539090 5.002551 7 H -0.040805 0.004722 0.000290 0.005766 -0.043805 0.354215 8 N 0.004795 0.000548 0.004795 -0.070773 0.312991 -0.070773 9 H -0.000154 0.000004 -0.000006 -0.007782 -0.022875 0.005121 10 H -0.000006 0.000004 -0.000154 0.005121 -0.022875 -0.007782 11 H 0.000290 0.004722 -0.040805 0.354215 -0.043805 0.005766 12 H 0.004681 -0.042437 0.358695 -0.039686 0.003662 0.000806 13 H -0.042696 0.362451 -0.042696 0.004652 0.000662 0.004652 14 H 0.358695 -0.042437 0.004681 0.000806 0.003662 -0.039686 7 8 9 10 11 12 1 C -0.040805 0.004795 -0.000154 -0.000006 0.000290 0.004681 2 C 0.004722 0.000548 0.000004 0.000004 0.004722 -0.042437 3 C 0.000290 0.004795 -0.000006 -0.000154 -0.040805 0.358695 4 C 0.005766 -0.070773 -0.007782 0.005121 0.354215 -0.039686 5 C -0.043805 0.312991 -0.022875 -0.022875 -0.043805 0.003662 6 C 0.354215 -0.070773 0.005121 -0.007782 0.005766 0.000806 7 H 0.591155 -0.007336 -0.000108 0.005134 -0.000166 0.000015 8 N -0.007336 7.013481 0.313460 0.313460 -0.007336 -0.000117 9 H -0.000108 0.313460 0.394345 -0.028194 0.005134 -0.000008 10 H 0.005134 0.313460 -0.028194 0.394345 -0.000108 0.000003 11 H -0.000166 -0.007336 0.005134 -0.000108 0.591155 -0.005839 12 H 0.000015 -0.000117 -0.000008 0.000003 -0.005839 0.585661 13 H -0.000164 0.000004 -0.000000 -0.000000 -0.000164 -0.005272 14 H -0.005839 -0.000117 0.000003 -0.000008 0.000015 -0.000189 13 14 1 C -0.042696 0.358695 2 C 0.362451 -0.042437 3 C -0.042696 0.004681 4 C 0.004652 0.000806 5 C 0.000662 0.003662 6 C 0.004652 -0.039686 7 H -0.000164 -0.005839 8 N 0.000004 -0.000117 9 H -0.000000 0.000003 10 H -0.000000 -0.000008 11 H -0.000164 0.000015 12 H -0.005272 -0.000189 13 H 0.589976 -0.005272 14 H -0.005272 0.585661 Mulliken charges: 1 1 C -0.153797 2 C -0.161056 3 C -0.153797 4 C -0.192507 5 C 0.290864 6 C -0.192507 7 H 0.136924 8 N -0.807082 9 H 0.341058 10 H 0.341058 11 H 0.136924 12 H 0.140025 13 H 0.133867 14 H 0.140025 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013771 2 C -0.027189 3 C -0.013771 4 C -0.055583 5 C 0.290864 6 C -0.055583 8 N -0.124967 APT charges: 1 1 C 0.133255 2 C -0.221400 3 C 0.133255 4 C -0.193643 5 C 0.687613 6 C -0.193643 7 H 0.013897 8 N -0.865390 9 H 0.226464 10 H 0.226464 11 H 0.013897 12 H 0.012772 13 H 0.013688 14 H 0.012772 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.146027 2 C -0.207712 3 C 0.146027 4 C -0.179746 5 C 0.687613 6 C -0.179746 8 N -0.412463 Electronic spatial extent (au): = 685.9193 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3763 Y= 1.6169 Z= -0.0000 Tot= 2.1233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4054 YY= -33.3364 ZZ= -35.5560 XY= -3.9324 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3061 YY= 4.7629 ZZ= 2.5433 XY= -3.9324 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2448 YYY= 18.5470 ZZZ= -0.0000 XYY= -11.4095 XXY= 2.9407 XXZ= -0.0000 XZZ= -0.9707 YZZ= 5.7418 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.4258 YYYY= -480.4843 ZZZZ= -275.5514 XXXY= -2.0002 XXXZ= 0.0000 YYYX= -31.8969 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.4913 XXZZ= -63.4209 YYZZ= -119.2833 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -2.2891 N-N= 2.707436119605D+02 E-N=-1.208448250095D+03 KE= 2.847716467560D+02 Symmetry A' KE= 2.020341651500D+02 Symmetry A" KE= 8.273748160595D+01 Exact polarizability: 29.115 -0.651 122.493 0.000 0.000 101.923 Approx polarizability: 36.690 0.641 149.589 -0.000 0.000 125.986 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 --- -13.2050 0.0006 0.0006 0.0006 6.4462 9.3056 Low frequencies --- 224.9640 320.2303 387.1563 Diagonal vibrational polarizability: 19.4633670 35.4042528 11.2170651 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' A" A" Frequencies -- 224.9538 320.2294 387.1537 Red. masses -- 3.6970 1.0378 3.0192 Frc consts -- 0.1102 0.0627 0.2666 IR Inten -- 6.7905 38.7217 0.3902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.09 0.02 2 6 0.24 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.07 3 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.09 0.02 4 6 -0.23 0.00 -0.00 -0.02 0.00 0.01 -0.01 -0.05 -0.15 5 6 -0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.17 6 6 -0.23 0.00 0.00 0.02 -0.00 0.01 0.01 0.05 -0.15 7 1 -0.31 -0.00 0.00 0.07 -0.00 0.00 0.03 0.16 -0.21 8 7 0.24 -0.02 0.00 -0.00 0.00 0.04 -0.00 0.00 0.26 9 1 0.38 0.10 -0.00 0.65 -0.03 -0.27 0.11 0.35 0.40 10 1 0.38 0.10 0.00 -0.65 0.03 -0.27 -0.11 -0.35 0.40 11 1 -0.31 -0.00 -0.00 -0.07 0.00 0.00 -0.03 -0.16 -0.21 12 1 0.05 -0.00 0.00 -0.03 0.01 -0.00 0.00 -0.19 0.08 13 1 0.51 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.14 14 1 0.05 -0.00 -0.00 0.03 -0.01 -0.00 -0.00 0.19 0.08 4 5 6 A" A' A' Frequencies -- 418.4186 510.2169 537.0435 Red. masses -- 3.1281 2.4488 6.4132 Frc consts -- 0.3227 0.3756 1.0898 IR Inten -- 0.2769 68.7339 4.1769 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.00 -0.12 -0.01 -0.01 0.02 -0.12 -0.14 2 6 0.00 -0.00 0.00 0.18 -0.02 0.00 -0.04 -0.34 0.00 3 6 -0.22 -0.00 0.00 -0.12 -0.01 0.01 0.02 -0.12 0.14 4 6 0.22 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.06 0.17 5 6 -0.00 -0.00 -0.00 0.26 0.01 -0.00 -0.05 0.26 0.00 6 6 -0.22 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.06 -0.17 7 1 -0.42 0.00 -0.01 -0.34 -0.02 -0.00 0.05 -0.28 -0.03 8 7 0.00 -0.00 0.01 -0.03 0.05 0.00 0.04 0.38 -0.00 9 1 0.08 0.01 -0.02 -0.30 -0.13 0.02 -0.08 0.33 0.02 10 1 -0.08 -0.01 -0.02 -0.30 -0.13 -0.02 -0.08 0.33 -0.02 11 1 0.42 -0.00 -0.01 -0.34 -0.02 0.00 0.05 -0.28 0.03 12 1 -0.47 -0.00 0.00 -0.44 0.00 0.00 0.09 0.07 0.04 13 1 0.00 -0.00 0.00 0.18 -0.02 -0.00 -0.03 -0.34 -0.00 14 1 0.47 0.00 0.00 -0.44 0.00 -0.00 0.09 0.07 -0.04 7 8 9 A" A' A' Frequencies -- 633.8111 646.7219 707.3663 Red. masses -- 6.3679 1.4521 2.0684 Frc consts -- 1.5072 0.3578 0.6098 IR Inten -- 0.6246 484.7021 16.1659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.27 -0.24 -0.04 0.01 -0.03 0.16 0.00 -0.01 2 6 -0.00 0.00 -0.13 0.06 -0.04 -0.00 -0.11 -0.01 0.00 3 6 -0.00 -0.27 -0.24 -0.04 0.01 0.03 0.16 0.00 0.01 4 6 0.00 -0.24 0.19 0.05 0.01 0.01 -0.08 0.00 0.00 5 6 -0.00 -0.00 0.13 0.01 0.04 0.00 0.13 0.01 0.00 6 6 -0.00 0.24 0.19 0.05 0.01 -0.01 -0.08 0.00 -0.00 7 1 -0.00 0.11 0.26 -0.03 -0.02 0.01 -0.53 -0.01 0.00 8 7 0.00 0.00 0.07 -0.13 -0.07 0.00 -0.03 -0.02 -0.00 9 1 -0.00 0.03 0.09 0.60 0.29 -0.11 0.10 0.03 -0.03 10 1 0.00 -0.03 0.09 0.60 0.29 0.11 0.10 0.03 0.03 11 1 0.00 -0.11 0.26 -0.03 -0.02 -0.01 -0.53 -0.01 -0.00 12 1 -0.00 -0.14 -0.32 -0.15 0.04 0.01 -0.10 0.01 0.00 13 1 -0.00 0.00 0.31 -0.00 -0.04 0.00 -0.54 -0.01 0.00 14 1 0.00 0.14 -0.32 -0.15 0.04 -0.01 -0.10 0.01 -0.00 10 11 12 A' A' A" Frequencies -- 765.0711 834.5973 836.1504 Red. masses -- 1.7191 4.0187 1.2536 Frc consts -- 0.5929 1.6493 0.5164 IR Inten -- 117.1625 4.8284 0.0904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.00 -0.14 0.21 -0.06 -0.00 0.00 2 6 -0.11 -0.01 -0.00 -0.03 0.12 0.00 0.00 0.00 -0.00 3 6 -0.02 0.01 0.02 -0.00 -0.14 -0.21 0.06 0.00 0.00 4 6 -0.07 0.01 0.01 0.01 -0.07 -0.17 0.09 -0.00 0.00 5 6 0.19 0.01 0.00 0.02 0.03 -0.00 0.00 0.00 0.00 6 6 -0.07 0.01 -0.01 0.01 -0.07 0.17 -0.09 0.00 0.00 7 1 0.11 -0.00 -0.01 -0.11 -0.03 0.15 0.59 0.01 0.00 8 7 -0.06 -0.03 -0.00 -0.04 0.23 -0.00 -0.00 0.00 -0.01 9 1 0.08 0.01 -0.03 0.17 0.35 -0.03 -0.03 0.01 0.01 10 1 0.08 0.01 0.03 0.17 0.35 0.03 0.03 -0.01 0.01 11 1 0.11 -0.00 0.01 -0.11 -0.03 -0.15 -0.59 -0.01 0.00 12 1 0.46 0.03 0.00 0.05 -0.38 -0.08 -0.37 0.01 -0.00 13 1 0.69 -0.02 -0.00 0.19 0.12 0.00 -0.00 0.00 -0.00 14 1 0.46 0.03 -0.00 0.05 -0.38 0.08 0.37 -0.01 -0.00 13 14 15 A' A" A' Frequencies -- 884.4569 958.0871 981.9043 Red. masses -- 1.4939 1.3212 1.2169 Frc consts -- 0.6885 0.7146 0.6912 IR Inten -- 17.0048 0.0022 0.3155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.10 -0.00 0.00 -0.08 0.00 -0.00 2 6 -0.10 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.00 -0.00 3 6 -0.00 0.01 0.01 -0.10 0.00 0.00 -0.08 0.00 0.00 4 6 0.11 0.00 0.01 0.07 -0.00 0.00 0.03 0.00 -0.01 5 6 -0.10 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 6 6 0.11 0.00 -0.01 -0.07 0.00 0.00 0.03 0.00 0.01 7 1 -0.55 -0.00 -0.01 0.37 0.01 -0.00 -0.27 -0.01 0.01 8 7 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.03 -0.02 0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.00 10 1 -0.03 -0.02 -0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 11 1 -0.55 -0.00 0.01 -0.37 -0.01 -0.00 -0.27 -0.01 -0.01 12 1 -0.00 0.02 0.01 0.59 0.00 -0.00 0.55 -0.00 0.00 13 1 0.59 -0.00 0.00 0.00 0.00 -0.01 -0.49 -0.00 -0.00 14 1 -0.00 0.02 -0.01 -0.59 -0.00 -0.00 0.55 -0.00 -0.00 16 17 18 A' A' A" Frequencies -- 1009.2748 1054.6210 1082.5098 Red. masses -- 5.8866 2.1644 1.6301 Frc consts -- 3.5329 1.4183 1.1255 IR Inten -- 1.4531 5.9060 4.6517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.09 -0.00 -0.02 0.18 0.00 0.05 -0.06 2 6 0.01 0.35 0.00 0.00 -0.17 0.00 0.00 0.00 0.09 3 6 -0.01 -0.04 -0.09 -0.00 -0.02 -0.18 -0.00 -0.05 -0.06 4 6 0.00 -0.16 0.35 0.00 0.07 0.05 0.00 0.07 -0.08 5 6 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.10 6 6 0.00 -0.16 -0.35 0.00 0.07 -0.05 -0.00 -0.07 -0.08 7 1 -0.01 -0.05 -0.43 -0.02 0.37 -0.21 0.02 -0.26 0.02 8 7 -0.02 0.01 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.06 9 1 0.09 0.05 -0.02 -0.00 -0.02 0.00 -0.09 -0.45 -0.14 10 1 0.09 0.05 0.02 -0.00 -0.02 -0.00 0.09 0.45 -0.14 11 1 -0.01 -0.05 0.43 -0.02 0.37 0.21 -0.02 0.26 0.02 12 1 0.04 0.02 -0.11 0.01 0.32 -0.38 0.00 -0.25 0.05 13 1 -0.03 0.36 0.00 -0.01 -0.19 0.00 -0.00 0.00 0.47 14 1 0.04 0.02 0.11 0.01 0.32 0.38 -0.00 0.25 0.05 19 20 21 A" A" A' Frequencies -- 1151.7818 1183.2224 1207.8610 Red. masses -- 1.2483 1.0849 1.1298 Frc consts -- 0.9757 0.8949 0.9711 IR Inten -- 6.8936 3.7647 12.7477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.00 -0.04 -0.02 -0.00 -0.04 -0.03 2 6 0.00 -0.00 0.04 0.00 -0.00 0.06 0.00 -0.01 0.00 3 6 -0.00 -0.02 -0.02 0.00 0.04 -0.02 -0.00 -0.04 0.03 4 6 -0.00 0.06 0.02 -0.00 -0.01 -0.00 0.00 0.05 0.02 5 6 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.00 6 6 0.00 -0.06 0.02 0.00 0.01 -0.00 0.00 0.05 -0.02 7 1 0.00 -0.39 0.21 -0.00 0.18 -0.10 -0.01 0.44 -0.25 8 7 0.00 -0.00 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.10 0.45 0.12 0.00 -0.00 -0.00 0.01 0.02 0.01 10 1 -0.10 -0.45 0.12 -0.00 0.00 -0.00 0.01 0.02 -0.01 11 1 -0.00 0.39 0.21 0.00 -0.18 -0.10 -0.01 0.44 0.25 12 1 0.00 -0.06 -0.00 -0.00 0.43 -0.24 0.00 -0.42 0.24 13 1 -0.00 0.00 0.37 -0.00 -0.00 0.64 -0.00 -0.01 0.00 14 1 -0.00 0.06 -0.00 0.00 -0.43 -0.24 0.00 -0.42 -0.24 22 23 24 A' A" A" Frequencies -- 1313.3590 1365.0728 1380.2195 Red. masses -- 3.1596 5.1604 1.3097 Frc consts -- 3.2111 5.6656 1.4700 IR Inten -- 100.1399 14.6773 0.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.08 0.00 -0.19 -0.12 0.00 -0.06 -0.04 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.29 0.00 -0.00 -0.04 3 6 0.00 -0.07 -0.08 -0.00 0.19 -0.12 -0.00 0.06 -0.04 4 6 0.00 0.08 0.03 -0.00 -0.23 -0.13 -0.00 0.04 0.02 5 6 -0.01 0.35 0.00 -0.00 0.00 0.23 0.00 -0.00 0.10 6 6 0.00 0.08 -0.03 0.00 0.23 -0.13 0.00 -0.04 0.02 7 1 -0.00 -0.33 0.22 0.00 -0.29 0.17 -0.00 0.39 -0.22 8 7 0.02 -0.18 -0.00 -0.00 -0.00 -0.04 -0.00 0.00 -0.04 9 1 -0.07 -0.33 -0.03 0.08 0.29 0.08 0.04 0.21 0.05 10 1 -0.07 -0.33 0.03 -0.08 -0.29 0.08 -0.04 -0.21 0.05 11 1 -0.00 -0.33 -0.22 -0.00 0.29 0.17 0.00 -0.39 -0.22 12 1 -0.00 -0.36 0.07 0.00 -0.02 0.00 0.00 -0.37 0.20 13 1 0.00 -0.00 0.00 0.00 -0.00 -0.45 0.00 0.00 0.32 14 1 -0.00 -0.36 -0.07 -0.00 0.02 0.00 -0.00 0.37 0.20 25 26 27 A" A' A" Frequencies -- 1516.4988 1547.4263 1639.4474 Red. masses -- 2.2994 2.3254 5.5884 Frc consts -- 3.1156 3.2806 8.8499 IR Inten -- 1.7166 100.1892 9.5966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.14 0.03 0.00 -0.12 -0.10 -0.00 0.08 0.20 2 6 -0.00 0.00 -0.14 -0.00 0.11 0.00 0.00 -0.00 -0.34 3 6 0.00 0.14 0.03 0.00 -0.12 0.10 0.00 -0.08 0.20 4 6 0.00 -0.12 0.03 0.00 -0.07 -0.09 -0.00 -0.08 -0.19 5 6 0.00 0.00 -0.15 -0.00 0.17 0.00 -0.00 0.00 0.34 6 6 -0.00 0.12 0.03 0.00 -0.07 0.09 0.00 0.08 -0.19 7 1 0.00 -0.21 0.24 -0.00 0.42 -0.16 0.00 -0.26 -0.01 8 7 0.00 -0.00 0.05 0.01 -0.04 -0.00 -0.00 0.00 -0.05 9 1 -0.04 -0.21 -0.05 -0.03 -0.09 -0.01 0.05 0.24 0.05 10 1 0.04 0.21 -0.05 -0.03 -0.09 0.01 -0.05 -0.24 0.05 11 1 -0.00 0.21 0.24 -0.00 0.42 0.16 -0.00 0.26 -0.01 12 1 0.00 -0.22 0.25 0.00 0.43 -0.20 -0.00 0.26 0.02 13 1 -0.00 0.00 0.60 -0.00 0.13 -0.00 0.00 -0.00 0.42 14 1 -0.00 0.22 0.25 0.00 0.43 0.20 0.00 -0.26 0.02 28 29 30 A' A' A' Frequencies -- 1660.9217 1687.7446 3174.5239 Red. masses -- 4.4864 1.1825 1.0853 Frc consts -- 7.2920 1.9845 6.4439 IR Inten -- 97.0722 132.5827 26.4387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.24 -0.07 -0.00 0.02 0.01 -0.00 -0.02 0.03 2 6 0.00 0.12 -0.00 0.00 -0.01 0.00 0.00 0.02 0.00 3 6 -0.00 -0.24 0.07 -0.00 0.02 -0.01 -0.00 -0.02 -0.03 4 6 -0.00 0.26 0.07 -0.00 -0.03 -0.01 0.00 -0.02 0.04 5 6 0.01 -0.19 0.00 0.02 0.04 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.26 -0.07 -0.00 -0.03 0.01 0.00 -0.02 -0.04 7 1 0.00 -0.26 0.23 0.00 0.01 -0.02 0.00 0.25 0.44 8 7 -0.00 -0.01 -0.00 0.02 -0.09 -0.00 -0.00 -0.00 0.00 9 1 -0.05 0.29 0.18 -0.23 0.52 0.41 0.00 0.00 0.00 10 1 -0.05 0.29 -0.18 -0.23 0.52 -0.41 0.00 0.00 -0.00 11 1 0.00 -0.26 -0.23 0.00 0.01 0.02 0.00 0.25 -0.44 12 1 -0.00 0.22 -0.20 0.00 -0.03 0.02 0.00 0.22 0.40 13 1 -0.00 0.13 0.00 -0.00 -0.01 -0.00 -0.00 -0.26 -0.00 14 1 -0.00 0.22 0.20 0.00 -0.03 -0.02 0.00 0.22 -0.40 31 32 33 A" A' A" Frequencies -- 3176.6263 3188.9828 3192.9525 Red. masses -- 1.0873 1.0903 1.0943 Frc consts -- 6.4645 6.5329 6.5731 IR Inten -- 1.9537 13.3366 76.6427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.03 0.00 0.02 -0.03 0.00 0.03 -0.05 2 6 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.01 0.03 0.00 0.02 0.03 -0.00 -0.03 -0.05 4 6 0.00 0.03 -0.04 0.00 -0.02 0.04 -0.00 0.02 -0.03 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.03 -0.04 0.00 -0.02 -0.04 0.00 -0.02 -0.03 7 1 0.00 0.30 0.52 0.00 0.23 0.41 0.00 0.19 0.32 8 7 -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 1 -0.00 -0.30 0.52 0.00 0.23 -0.41 -0.00 -0.19 0.32 12 1 -0.00 -0.18 -0.32 -0.00 -0.18 -0.31 0.00 0.30 0.52 13 1 0.00 0.00 0.00 0.00 0.55 -0.00 0.00 0.00 -0.00 14 1 0.00 0.18 -0.32 -0.00 -0.18 0.31 -0.00 -0.30 0.52 34 35 36 A' A' A" Frequencies -- 3209.3244 3539.6871 3633.8509 Red. masses -- 1.0972 1.0489 1.0976 Frc consts -- 6.6586 7.7431 8.5398 IR Inten -- 28.5921 24.6635 18.5934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.01 -0.01 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 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 -0.08 -0.13 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.08 9 1 0.00 -0.00 -0.00 0.24 -0.30 0.59 0.26 -0.31 0.58 10 1 0.00 -0.00 0.00 0.24 -0.30 -0.59 -0.26 0.31 0.58 11 1 -0.00 -0.08 0.13 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 0.19 0.35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 0.79 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.19 -0.35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 7 and mass 14.00307 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 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 93.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 322.104741 698.863942 1019.149321 X 0.002771 -0.000000 0.999996 Y 0.999996 0.000000 -0.002771 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26890 0.12394 0.08499 Rotational constants (GHZ): 5.60296 2.58239 1.77083 Zero-point vibrational energy 308409.8 (Joules/Mol) 73.71171 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.66 460.74 557.03 602.01 734.09 (Kelvin) 772.69 911.91 930.49 1017.74 1100.77 1200.80 1203.03 1272.54 1378.47 1412.74 1452.12 1517.36 1557.49 1657.16 1702.39 1737.84 1889.63 1964.04 1985.83 2181.90 2226.40 2358.80 2389.70 2428.29 4567.43 4570.46 4588.23 4593.95 4617.50 5092.82 5228.30 Zero-point correction= 0.117467 (Hartree/Particle) Thermal correction to Energy= 0.123191 Thermal correction to Enthalpy= 0.124135 Thermal correction to Gibbs Free Energy= 0.088370 Sum of electronic and zero-point Energies= -287.491167 Sum of electronic and thermal Energies= -287.485443 Sum of electronic and thermal Enthalpies= -287.484498 Sum of electronic and thermal Free Energies= -287.520263 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.304 22.949 75.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.504 Rotational 0.889 2.981 26.931 Vibrational 75.526 16.988 8.839 Vibration 1 0.650 1.803 1.919 Vibration 2 0.706 1.635 1.309 Vibration 3 0.756 1.498 1.011 Vibration 4 0.781 1.430 0.897 Vibration 5 0.865 1.227 0.633 Vibration 6 0.892 1.168 0.572 Q Log10(Q) Ln(Q) Total Bot 0.225129D-40 -40.647568 -93.594484 Total V=0 0.241821D+14 13.383494 30.816633 Vib (Bot) 0.372125D-53 -53.429311 -123.025534 Vib (Bot) 1 0.877464D+00 -0.056771 -0.130720 Vib (Bot) 2 0.586943D+00 -0.231404 -0.532827 Vib (Bot) 3 0.464662D+00 -0.332863 -0.766444 Vib (Bot) 4 0.420156D+00 -0.376589 -0.867129 Vib (Bot) 5 0.319191D+00 -0.495949 -1.141966 Vib (Bot) 6 0.295837D+00 -0.528948 -1.217947 Vib (V=0) 0.399716D+01 0.601751 1.385583 Vib (V=0) 1 0.150992D+01 0.178955 0.412058 Vib (V=0) 2 0.127104D+01 0.104159 0.239835 Vib (V=0) 3 0.118258D+01 0.072829 0.167696 Vib (V=0) 4 0.115309D+01 0.061865 0.142448 Vib (V=0) 5 0.109320D+01 0.038699 0.089107 Vib (V=0) 6 0.108096D+01 0.033811 0.077853 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352845D+08 7.547583 17.378953 Rotational 0.171459D+06 5.234159 12.052097 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085745 0.000008827 -0.000034876 2 6 0.000049454 -0.000029008 -0.000028745 3 6 -0.000012133 0.000008827 0.000091768 4 6 0.000015738 0.000010308 -0.000156350 5 6 -0.000244658 -0.000068495 0.000142209 6 6 0.000143647 0.000010308 0.000063706 7 1 -0.000014969 0.000002684 0.000000401 8 7 0.000186882 0.000103280 -0.000108626 9 1 -0.000020286 -0.000033946 0.000018383 10 1 -0.000026014 -0.000033946 0.000008528 11 1 -0.000007757 0.000002684 0.000012808 12 1 -0.000009292 0.000001885 -0.000031231 13 1 0.000002593 0.000014703 -0.000001507 14 1 0.000022539 0.000001885 0.000023531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244658 RMS 0.000072340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164589 RMS 0.000032484 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 --- 0.00556 0.01613 0.01725 0.01761 0.02044 Eigenvalues --- 0.02132 0.02238 0.02490 0.02760 0.02787 Eigenvalues --- 0.02971 0.10888 0.11560 0.11919 0.12412 Eigenvalues --- 0.12907 0.13960 0.15755 0.18359 0.19274 Eigenvalues --- 0.19715 0.21495 0.31110 0.35531 0.35576 Eigenvalues --- 0.35928 0.35933 0.36251 0.37760 0.41486 Eigenvalues --- 0.44917 0.45997 0.46096 0.46531 0.47341 Eigenvalues --- 0.51218 Angle between quadratic step and forces= 57.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050624 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 3.50D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64175 -0.00001 0.00000 -0.00002 -0.00002 2.64173 R2 2.63465 0.00002 0.00000 0.00009 0.00009 2.63474 R3 2.05485 -0.00003 0.00000 -0.00011 -0.00011 2.05474 R4 2.64175 -0.00001 0.00000 -0.00002 -0.00002 2.64173 R5 2.05246 -0.00000 0.00000 0.00001 0.00001 2.05246 R6 2.63465 0.00002 0.00000 0.00009 0.00009 2.63474 R7 2.05485 -0.00003 0.00000 -0.00011 -0.00011 2.05474 R8 2.65994 -0.00010 0.00000 -0.00035 -0.00035 2.65959 R9 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R10 2.65994 -0.00010 0.00000 -0.00035 -0.00035 2.65959 R11 2.64322 0.00016 0.00000 0.00094 0.00094 2.64416 R12 2.05562 -0.00000 0.00000 0.00000 0.00000 2.05562 R13 1.91612 0.00001 0.00000 0.00012 0.00012 1.91624 R14 1.91612 0.00001 0.00000 0.00012 0.00012 1.91624 A1 2.10892 -0.00004 0.00000 -0.00022 -0.00022 2.10870 A2 2.09497 0.00001 0.00000 0.00002 0.00002 2.09499 A3 2.07929 0.00003 0.00000 0.00020 0.00020 2.07949 A4 2.07409 0.00002 0.00000 0.00021 0.00021 2.07430 A5 2.10454 -0.00001 0.00000 -0.00010 -0.00010 2.10444 A6 2.10454 -0.00001 0.00000 -0.00010 -0.00010 2.10444 A7 2.10892 -0.00004 0.00000 -0.00022 -0.00022 2.10870 A8 2.09497 0.00001 0.00000 0.00002 0.00002 2.09499 A9 2.07929 0.00003 0.00000 0.00020 0.00020 2.07949 A10 2.10323 0.00002 0.00000 0.00003 0.00003 2.10326 A11 2.09672 -0.00002 0.00000 -0.00017 -0.00017 2.09654 A12 2.08324 0.00001 0.00000 0.00014 0.00014 2.08339 A13 2.06799 0.00002 0.00000 0.00017 0.00017 2.06816 A14 2.10697 -0.00001 0.00000 -0.00010 -0.00010 2.10687 A15 2.10697 -0.00001 0.00000 -0.00010 -0.00010 2.10687 A16 2.10323 0.00002 0.00000 0.00003 0.00003 2.10326 A17 2.09672 -0.00002 0.00000 -0.00017 -0.00017 2.09654 A18 2.08324 0.00001 0.00000 0.00014 0.00014 2.08339 A19 1.99740 -0.00005 0.00000 -0.00125 -0.00125 1.99615 A20 1.99740 -0.00005 0.00000 -0.00125 -0.00125 1.99615 A21 1.92851 0.00002 0.00000 -0.00090 -0.00090 1.92761 D1 -0.00071 0.00001 0.00000 0.00024 0.00024 -0.00047 D2 -3.13943 -0.00001 0.00000 -0.00025 -0.00025 -3.13968 D3 3.13712 0.00001 0.00000 0.00024 0.00024 3.13736 D4 -0.00160 -0.00001 0.00000 -0.00025 -0.00025 -0.00185 D5 -0.00082 0.00000 0.00000 0.00006 0.00006 -0.00075 D6 -3.14148 0.00000 0.00000 0.00003 0.00003 -3.14145 D7 -3.13868 0.00000 0.00000 0.00007 0.00007 -3.13862 D8 0.00384 0.00000 0.00000 0.00004 0.00004 0.00387 D9 0.00071 -0.00001 0.00000 -0.00024 -0.00024 0.00047 D10 -3.13712 -0.00001 0.00000 -0.00024 -0.00024 -3.13736 D11 3.13943 0.00001 0.00000 0.00025 0.00025 3.13968 D12 0.00160 0.00001 0.00000 0.00025 0.00025 0.00185 D13 0.00082 -0.00000 0.00000 -0.00006 -0.00006 0.00075 D14 3.14148 -0.00000 0.00000 -0.00003 -0.00003 3.14145 D15 3.13868 -0.00000 0.00000 -0.00007 -0.00007 3.13862 D16 -0.00384 -0.00000 0.00000 -0.00004 -0.00004 -0.00387 D17 -0.00230 0.00001 0.00000 0.00037 0.00037 -0.00194 D18 3.08584 -0.00000 0.00000 -0.00010 -0.00010 3.08574 D19 3.14021 0.00001 0.00000 0.00034 0.00034 3.14055 D20 -0.05483 -0.00000 0.00000 -0.00013 -0.00013 -0.05496 D21 0.00230 -0.00001 0.00000 -0.00037 -0.00037 0.00194 D22 -3.14021 -0.00001 0.00000 -0.00034 -0.00034 -3.14055 D23 -3.08584 0.00000 0.00000 0.00010 0.00010 -3.08574 D24 0.05483 0.00000 0.00000 0.00013 0.00013 0.05496 D25 0.47255 0.00003 0.00000 0.00208 0.00207 0.47463 D26 2.72368 -0.00003 0.00000 -0.00161 -0.00161 2.72208 D27 -2.72368 0.00003 0.00000 0.00161 0.00161 -2.72208 D28 -0.47255 -0.00003 0.00000 -0.00208 -0.00207 -0.47463 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001710 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-3.121404D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.398 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3942 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,3) 1.398 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0861 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0874 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4076 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4076 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.3987 -DE/DX = 0.0002 ! ! R12 R(6,7) 1.0878 -DE/DX = 0.0 ! ! R13 R(8,9) 1.014 -DE/DX = 0.0 ! ! R14 R(8,10) 1.014 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.832 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.0329 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.1347 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8369 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.5815 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.5815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.832 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0329 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.1347 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.506 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.133 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.361 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.487 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.7205 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7205 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.506 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.133 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.361 -DE/DX = 0.0 ! ! A19 A(5,8,9) 114.4428 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.4428 -DE/DX = 0.0 ! ! A21 A(9,8,10) 110.4952 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0408 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.8762 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.7439 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -0.0916 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0468 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9936 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.8333 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.2199 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0408 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.7439 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.8762 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0916 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0468 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9936 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.8333 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.2199 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.132 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 176.8057 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9208 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -3.1416 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.132 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.9208 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -176.8057 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 3.1416 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 27.0754 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 156.0556 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -156.0556 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) -27.0754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.835377D+00 0.212332D+01 0.708262D+01 x 0.543372D+00 0.138111D+01 0.460690D+01 y -0.550316D+00 -0.139876D+01 -0.466578D+01 z -0.315838D+00 -0.802781D+00 -0.267779D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.845105D+02 0.125232D+02 0.139339D+02 aniso 0.849884D+02 0.125940D+02 0.140127D+02 xx 0.117271D+03 0.173778D+02 0.193354D+02 yx -0.169108D+01 -0.250592D+00 -0.278821D+00 yy 0.291518D+02 0.431984D+01 0.480648D+01 zx -0.892123D+01 -0.132199D+01 -0.147091D+01 zy 0.982950D+00 0.145658D+00 0.162066D+00 zz 0.107109D+03 0.158718D+02 0.176598D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09572794 0.01177570 -0.06377092 6 1.61546416 1.74443959 -1.08775867 6 4.04623198 1.89164831 -0.06377092 6 4.76249995 0.34135099 1.94245394 6 3.04627758 -1.40809948 2.97652484 6 0.59956302 -1.54804226 1.94245394 1 -0.74920543 -2.88884130 2.72262078 7 3.79339784 -3.05424408 4.90489875 1 5.22458031 -2.39829279 5.99713338 1 2.35740282 -3.69959182 5.99713338 1 6.65970402 0.47377114 2.72262078 1 5.40421460 3.23182270 -0.82679474 1 1.06443913 2.95852378 -2.64819017 1 -1.99852837 -0.12799101 -0.82679474 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.835377D+00 0.212332D+01 0.708262D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.835377D+00 0.212332D+01 0.708262D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.845105D+02 0.125232D+02 0.139339D+02 aniso 0.849884D+02 0.125940D+02 0.140127D+02 xx 0.960783D+02 0.142373D+02 0.158412D+02 yx 0.128778D+02 0.190829D+01 0.212326D+01 yy 0.735492D+02 0.108989D+02 0.121266D+02 zx 0.190052D+02 0.281628D+01 0.313353D+01 zy -0.418745D+02 -0.620517D+01 -0.690418D+01 zz 0.839040D+02 0.124333D+02 0.138339D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C6H7N1\BESSELMAN\28-Mar-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C6H7N aniline Cs (in water)\\0,1\C,-0.0589925028,0.0022105503,-0.0 160862007\C,-0.0690284604,0.0125851787,1.3817942162\C,1.1506056935,0.0 022105502,2.0649215186\C,2.3589072141,-0.0172744996,1.3696390643\C,2.3 733312326,-0.025906113,-0.0378419783\C,1.1431829929,-0.0172744995,-0.7 219079442\H,1.1377230237,-0.025083699,-1.8096541257\N,3.5819208146,0.0 215722678,-0.7403419089\H,4.3747758661,-0.3615018818,-0.2375808285\H,3 .5374590421,-0.3615018817,-1.6781110636\H,3.3013855612,-0.0250836993,1 .9127377035\H,1.1654480967,0.0057861994,3.1521916841\H,-1.0079688325,0 .0257432502,1.9275589292\H,-0.9964136089,0.0057861996,-0.5671019715\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-287.6086337\RMSD=2.257e-09\RMSF =7.234e-05\ZeroPoint=0.1174671\Thermal=0.1231911\ETot=-287.4854426\HTo t=-287.4844984\GTot=-287.5202632\Dipole=0.543372,-0.5503164,-0.3158382 \DipoleDeriv=0.2075978,0.0020961,-0.1392307,0.0029132,-0.1085203,0.005 4306,0.0593511,0.0017081,0.3006877,-0.1633017,-0.0047082,-0.1236092,-0 .0035873,-0.1967867,0.0020851,-0.1236092,0.0027367,-0.3041119,0.312238 ,-0.0004468,0.1189519,-0.003277,-0.1085203,-0.0052192,-0.0796299,-0.00 26668,0.1960475,-0.1492178,0.0052,0.0545511,0.018976,-0.2181669,-0.002 0689,0.5631995,0.005801,-0.2135453,1.4241977,0.0263201,-0.8485526,0.05 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REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 8 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.1 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 28 12:42:35 2021.