Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262159/Gau-17128.inp" -scrdir="/scratch/webmo-1704971/262159/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17129. 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 22-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=3 68.0 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=368000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ---------------------------- C5H10 1-pentene C1 (H2O,95C) ---------------------------- 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 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52893 B2 1.5374 B3 1.50012 B4 1.32807 B5 1.08354 B6 1.08549 B7 1.089 B8 1.09789 B9 1.09489 B10 1.09454 B11 1.09549 B12 1.09245 B13 1.09356 B14 1.09364 A1 112.90857 A2 113.18112 A3 125.47229 A4 121.66631 A5 121.53228 A6 115.79391 A7 108.43173 A8 109.69175 A9 109.84834 A10 109.58623 A11 111.33409 A12 111.19989 A13 111.22268 D1 -177.98444 D2 -119.8886 D3 179.6276 D4 -0.55846 D5 59.47017 D6 -56.7718 D7 59.21335 D8 121.8091 D9 -121.91305 D10 -179.82482 D11 -59.78393 D12 60.05761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5289 estimate D2E/DX2 ! ! R2 R(1,13) 1.0925 estimate D2E/DX2 ! ! R3 R(1,14) 1.0936 estimate D2E/DX2 ! ! R4 R(1,15) 1.0936 estimate D2E/DX2 ! ! R5 R(2,3) 1.5374 estimate D2E/DX2 ! ! R6 R(2,11) 1.0945 estimate D2E/DX2 ! ! R7 R(2,12) 1.0955 estimate D2E/DX2 ! ! R8 R(3,4) 1.5001 estimate D2E/DX2 ! ! R9 R(3,9) 1.0979 estimate D2E/DX2 ! ! R10 R(3,10) 1.0949 estimate D2E/DX2 ! ! R11 R(4,5) 1.3281 estimate D2E/DX2 ! ! R12 R(4,8) 1.089 estimate D2E/DX2 ! ! R13 R(5,6) 1.0835 estimate D2E/DX2 ! ! R14 R(5,7) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.3341 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.1999 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.2227 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.6496 estimate D2E/DX2 ! ! A5 A(13,1,15) 107.6979 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.5513 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9086 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.8483 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.5862 estimate D2E/DX2 ! ! A10 A(3,2,11) 108.9358 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.1639 estimate D2E/DX2 ! ! A12 A(11,2,12) 106.1713 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.1811 estimate D2E/DX2 ! ! A14 A(2,3,9) 108.4317 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.6918 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.116 estimate D2E/DX2 ! ! A17 A(4,3,10) 109.6479 estimate D2E/DX2 ! ! A18 A(9,3,10) 106.5478 estimate D2E/DX2 ! ! A19 A(3,4,5) 125.4723 estimate D2E/DX2 ! ! A20 A(3,4,8) 115.7939 estimate D2E/DX2 ! ! A21 A(5,4,8) 118.7308 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6663 estimate D2E/DX2 ! ! A23 A(4,5,7) 121.5323 estimate D2E/DX2 ! ! A24 A(6,5,7) 116.8012 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -179.8248 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -58.0157 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 58.2621 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -59.7839 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 62.0252 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 178.303 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 60.0576 estimate D2E/DX2 ! ! D8 D(15,1,2,11) -178.1333 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -61.8554 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -177.9844 estimate D2E/DX2 ! ! D11 D(1,2,3,9) -56.7718 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 59.2133 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 59.6937 estimate D2E/DX2 ! ! D14 D(11,2,3,9) -179.0936 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -63.1085 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -55.834 estimate D2E/DX2 ! ! D17 D(12,2,3,9) 65.3786 estimate D2E/DX2 ! ! D18 D(12,2,3,10) -178.6362 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -119.8886 estimate D2E/DX2 ! ! D20 D(2,3,4,8) 59.4702 estimate D2E/DX2 ! ! D21 D(9,3,4,5) 119.2856 estimate D2E/DX2 ! ! D22 D(9,3,4,8) -61.3557 estimate D2E/DX2 ! ! D23 D(10,3,4,5) 2.9379 estimate D2E/DX2 ! ! D24 D(10,3,4,8) -177.7033 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 179.6276 estimate D2E/DX2 ! ! D26 D(3,4,5,7) -0.5585 estimate D2E/DX2 ! ! D27 D(8,4,5,6) 0.286 estimate D2E/DX2 ! ! D28 D(8,4,5,7) -179.9001 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= 76 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 1.528934 3 6 0 1.416143 0.000000 2.127386 4 6 0 1.423611 -0.048501 3.626708 5 6 0 1.953517 0.871183 4.424922 6 1 0 1.918685 0.776336 5.503744 7 1 0 2.445292 1.753175 4.026757 8 1 0 0.939505 -0.914762 4.075213 9 1 0 1.958062 -0.871268 1.736771 10 1 0 1.961367 0.885590 1.784976 11 1 0 -0.542649 0.874893 1.900564 12 1 0 -0.545601 -0.876100 1.896169 13 1 0 -1.017586 0.003111 -0.397440 14 1 0 0.513105 0.881034 -0.395458 15 1 0 0.508849 -0.883403 -0.395892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528934 0.000000 3 C 2.555628 1.537402 0.000000 4 C 3.896412 2.535680 1.500125 0.000000 5 C 4.914786 3.600269 2.515234 1.328068 0.000000 6 H 5.880072 4.481424 3.500720 2.109199 1.083544 7 H 5.026714 3.910524 2.782154 2.109481 1.085490 8 H 4.280984 2.864087 2.204088 1.089001 2.083294 9 H 2.758530 2.153210 1.097891 2.129423 3.203484 10 H 2.795956 2.167207 1.094889 2.133936 2.639997 11 H 2.161493 1.094538 2.157256 2.774600 3.550104 12 H 2.158863 1.095488 2.160892 2.749087 3.961462 13 H 1.092451 2.178625 3.506821 4.707002 5.730286 14 H 1.093565 2.177793 2.820716 4.227396 5.030999 15 H 1.093645 2.178138 2.823210 4.208938 5.329717 6 7 8 9 10 6 H 0.000000 7 H 1.847436 0.000000 8 H 2.420600 3.063924 0.000000 9 H 4.111719 3.516978 2.551012 0.000000 10 H 3.720617 2.452034 3.087175 1.757522 0.000000 11 H 4.364720 3.770924 3.182568 3.054417 2.506705 12 H 4.670958 4.516408 2.637284 2.508737 3.066074 13 H 6.636530 5.884537 4.967628 3.764821 3.796824 14 H 6.065245 4.904077 4.836693 3.115263 2.617590 15 H 6.288727 5.501017 4.491908 2.578492 3.161539 11 12 13 14 15 11 H 0.000000 12 H 1.751001 0.000000 13 H 2.503276 2.501285 0.000000 14 H 2.527127 3.075701 1.764587 0.000000 15 H 3.077493 2.522988 1.765196 1.764442 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427831 -0.195467 -0.076863 2 6 0 -1.056754 0.450315 -0.278736 3 6 0 0.075356 -0.316840 0.423693 4 6 0 1.416326 0.337749 0.269789 5 6 0 2.481833 -0.212906 -0.300508 6 1 0 3.421538 0.320047 -0.384070 7 1 0 2.453250 -1.220674 -0.702845 8 1 0 1.495448 1.352598 0.656757 9 1 0 -0.167284 -0.392615 1.491751 10 1 0 0.119741 -1.341533 0.040526 11 1 0 -0.830945 0.516602 -1.347675 12 1 0 -1.077726 1.480543 0.093131 13 1 0 -3.211672 0.367832 -0.588466 14 1 0 -2.445151 -1.216926 -0.466998 15 1 0 -2.690783 -0.242975 0.983636 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4379767 2.1096062 2.0756458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.8105766476 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 -2.427831 -0.195467 -0.076863 2 C 2 1.9255 1.100 -1.056754 0.450315 -0.278736 3 C 3 1.9255 1.100 0.075356 -0.316840 0.423693 4 C 4 1.9255 1.100 1.416326 0.337749 0.269789 5 C 5 1.9255 1.100 2.481833 -0.212906 -0.300508 6 H 6 1.4430 1.100 3.421538 0.320047 -0.384070 7 H 7 1.4430 1.100 2.453250 -1.220674 -0.702845 8 H 8 1.4430 1.100 1.495448 1.352598 0.656757 9 H 9 1.4430 1.100 -0.167284 -0.392615 1.491751 10 H 10 1.4430 1.100 0.119741 -1.341533 0.040526 11 H 11 1.4430 1.100 -0.830945 0.516602 -1.347675 12 H 12 1.4430 1.100 -1.077726 1.480543 0.093131 13 H 13 1.4430 1.100 -3.211672 0.367832 -0.588466 14 H 14 1.4430 1.100 -2.445151 -1.216926 -0.466998 15 H 15 1.4430 1.100 -2.690783 -0.242975 0.983636 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.08D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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= 4148928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1128 89. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 787 582. Error on total polarization charges = 0.01490 SCF Done: E(RB3LYP) = -196.600401154 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0050 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17456 -10.16821 -10.16614 -10.16161 -10.15636 Alpha occ. eigenvalues -- -0.80943 -0.75738 -0.68030 -0.59475 -0.55705 Alpha occ. eigenvalues -- -0.47937 -0.45282 -0.43097 -0.41301 -0.38924 Alpha occ. eigenvalues -- -0.36533 -0.34543 -0.33544 -0.33127 -0.26518 Alpha virt. eigenvalues -- -0.00204 0.00989 0.02107 0.02866 0.03524 Alpha virt. eigenvalues -- 0.04565 0.05730 0.06918 0.07038 0.07551 Alpha virt. eigenvalues -- 0.08018 0.09053 0.10044 0.10544 0.12066 Alpha virt. eigenvalues -- 0.13015 0.13801 0.15314 0.16728 0.17547 Alpha virt. eigenvalues -- 0.17891 0.18364 0.19556 0.20154 0.20597 Alpha virt. eigenvalues -- 0.21877 0.22914 0.23750 0.24601 0.25596 Alpha virt. eigenvalues -- 0.27687 0.28191 0.29229 0.31630 0.36384 Alpha virt. eigenvalues -- 0.39687 0.40564 0.41734 0.43992 0.45725 Alpha virt. eigenvalues -- 0.48006 0.49657 0.51141 0.52148 0.53990 Alpha virt. eigenvalues -- 0.55880 0.56360 0.58908 0.59210 0.60013 Alpha virt. eigenvalues -- 0.61233 0.62994 0.63643 0.64764 0.65978 Alpha virt. eigenvalues -- 0.68065 0.69014 0.70999 0.71712 0.72597 Alpha virt. eigenvalues -- 0.74132 0.76390 0.77233 0.78917 0.80972 Alpha virt. eigenvalues -- 0.83035 0.87712 0.88744 0.91142 0.91660 Alpha virt. eigenvalues -- 0.95119 0.99971 1.03704 1.05436 1.06781 Alpha virt. eigenvalues -- 1.09568 1.13355 1.20105 1.21322 1.22930 Alpha virt. eigenvalues -- 1.26449 1.30536 1.30913 1.33654 1.35876 Alpha virt. eigenvalues -- 1.36529 1.38786 1.42485 1.46486 1.50000 Alpha virt. eigenvalues -- 1.52982 1.69181 1.71175 1.72974 1.74278 Alpha virt. eigenvalues -- 1.75377 1.76568 1.85495 1.89755 1.94937 Alpha virt. eigenvalues -- 1.97004 2.05324 2.09207 2.13952 2.15927 Alpha virt. eigenvalues -- 2.17923 2.18923 2.22946 2.24866 2.30376 Alpha virt. eigenvalues -- 2.33590 2.34090 2.35302 2.37459 2.39292 Alpha virt. eigenvalues -- 2.42000 2.46460 2.47327 2.50102 2.60512 Alpha virt. eigenvalues -- 2.62871 2.66770 2.67475 2.70519 2.74119 Alpha virt. eigenvalues -- 2.78633 2.80538 2.81696 2.87035 2.92714 Alpha virt. eigenvalues -- 2.94316 2.95498 2.98433 3.12936 3.15938 Alpha virt. eigenvalues -- 3.18727 3.22131 3.24971 3.26588 3.28306 Alpha virt. eigenvalues -- 3.28918 3.33356 3.38709 3.41358 3.42477 Alpha virt. eigenvalues -- 3.44564 3.46663 3.50387 3.54468 3.54788 Alpha virt. eigenvalues -- 3.59174 3.59277 3.62249 3.63908 3.66214 Alpha virt. eigenvalues -- 3.67678 3.74125 3.77148 3.81934 3.85645 Alpha virt. eigenvalues -- 3.94069 4.15775 4.22407 4.23856 4.24350 Alpha virt. eigenvalues -- 4.30939 4.38294 4.47740 4.53205 4.91834 Alpha virt. eigenvalues -- 23.77241 23.90073 23.99165 24.02931 24.16841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208548 0.126188 0.046011 -0.050205 -0.001085 -0.000015 2 C 0.126188 5.084166 0.145063 0.068612 0.016342 -0.001418 3 C 0.046011 0.145063 5.165523 0.127308 0.003427 0.013986 4 C -0.050205 0.068612 0.127308 4.996104 0.587872 -0.037739 5 C -0.001085 0.016342 0.003427 0.587872 4.971452 0.404346 6 H -0.000015 -0.001418 0.013986 -0.037739 0.404346 0.566272 7 H 0.001336 -0.003375 0.013460 -0.068701 0.418309 -0.039246 8 H 0.000582 -0.003920 -0.040879 0.388921 -0.028513 -0.010197 9 H -0.008901 -0.074227 0.460951 -0.044533 -0.005123 -0.000432 10 H 0.003632 -0.035967 0.435019 -0.081220 0.007619 0.000004 11 H -0.038045 0.424243 -0.043460 -0.002959 0.002106 -0.000098 12 H -0.028178 0.443744 -0.062170 -0.016926 0.003533 0.000009 13 H 0.397996 -0.038175 0.019420 -0.000901 -0.000017 -0.000001 14 H 0.430373 -0.044939 -0.016126 0.001075 -0.000378 0.000000 15 H 0.431264 -0.046323 -0.015027 -0.001189 0.000848 0.000000 7 8 9 10 11 12 1 C 0.001336 0.000582 -0.008901 0.003632 -0.038045 -0.028178 2 C -0.003375 -0.003920 -0.074227 -0.035967 0.424243 0.443744 3 C 0.013460 -0.040879 0.460951 0.435019 -0.043460 -0.062170 4 C -0.068701 0.388921 -0.044533 -0.081220 -0.002959 -0.016926 5 C 0.418309 -0.028513 -0.005123 0.007619 0.002106 0.003533 6 H -0.039246 -0.010197 -0.000432 0.000004 -0.000098 0.000009 7 H 0.565585 0.007716 0.000046 0.004852 0.000131 0.000042 8 H 0.007716 0.585571 -0.003824 0.007070 -0.000027 0.003600 9 H 0.000046 -0.003824 0.596983 -0.041394 0.008662 -0.007308 10 H 0.004852 0.007070 -0.041394 0.596751 -0.008140 0.008211 11 H 0.000131 -0.000027 0.008662 -0.008140 0.601326 -0.043916 12 H 0.000042 0.003600 -0.007308 0.008211 -0.043916 0.600387 13 H 0.000004 0.000020 -0.000207 -0.000180 -0.005326 -0.005166 14 H -0.000011 -0.000001 -0.000255 0.003472 -0.007115 0.007771 15 H 0.000001 0.000024 0.004295 -0.000291 0.007889 -0.007365 13 14 15 1 C 0.397996 0.430373 0.431264 2 C -0.038175 -0.044939 -0.046323 3 C 0.019420 -0.016126 -0.015027 4 C -0.000901 0.001075 -0.001189 5 C -0.000017 -0.000378 0.000848 6 H -0.000001 0.000000 0.000000 7 H 0.000004 -0.000011 0.000001 8 H 0.000020 -0.000001 0.000024 9 H -0.000207 -0.000255 0.004295 10 H -0.000180 0.003472 -0.000291 11 H -0.005326 -0.007115 0.007889 12 H -0.005166 0.007771 -0.007365 13 H 0.571628 -0.029099 -0.028915 14 H -0.029099 0.572272 -0.035627 15 H -0.028915 -0.035627 0.572167 Mulliken charges: 1 1 C -0.519501 2 C -0.060015 3 C -0.252505 4 C 0.134481 5 C -0.380738 6 H 0.104528 7 H 0.099851 8 H 0.093855 9 H 0.115268 10 H 0.100561 11 H 0.104728 12 H 0.103731 13 H 0.118919 14 H 0.118587 15 H 0.118249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.163745 2 C 0.148444 3 C -0.036676 4 C 0.228336 5 C -0.176359 Electronic spatial extent (au): = 641.1568 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5691 Y= 0.0964 Z= 0.1374 Tot= 0.5933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6554 YY= -33.0302 ZZ= -34.7681 XY= 0.0924 XZ= -0.6305 YZ= 1.3218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5042 YY= 1.1210 ZZ= -0.6169 XY= 0.0924 XZ= -0.6305 YZ= 1.3218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9291 YYY= -0.1071 ZZZ= 1.5089 XYY= 0.7567 XXY= 2.7896 XXZ= -3.4408 XZZ= -4.0785 YZZ= -0.1126 YYZ= -0.1726 XYZ= 2.1159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -727.1468 YYYY= -95.2163 ZZZZ= -84.5030 XXXY= 2.8287 XXXZ= -9.1625 YYYX= -0.2172 YYYZ= 5.0341 ZZZX= -0.5815 ZZZY= 0.9037 XXYY= -136.5726 XXZZ= -142.7462 YYZZ= -31.0157 XXYZ= 3.6673 YYXZ= 0.2644 ZZXY= -0.6228 N-N= 1.698105766476D+02 E-N=-7.943665921916D+02 KE= 1.956156924412D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000148753 0.000149392 -0.000277878 2 6 -0.000244369 -0.000516235 0.000240623 3 6 0.000549277 0.000227767 -0.000472476 4 6 -0.000815157 -0.001381476 -0.000973971 5 6 0.000751891 0.001251931 0.000921010 6 1 -0.000037794 -0.000098428 0.000343752 7 1 0.000086389 0.000221438 -0.000145987 8 1 -0.000073630 -0.000118786 -0.000047771 9 1 -0.000324778 -0.000114877 0.000161524 10 1 -0.000109791 0.000108265 0.000026048 11 1 -0.000049534 0.000296941 -0.000202134 12 1 0.000178074 -0.000028464 -0.000066571 13 1 -0.000148751 -0.000010703 0.000155365 14 1 0.000061126 0.000122241 0.000117294 15 1 0.000028295 -0.000109008 0.000221171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381476 RMS 0.000429265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001943155 RMS 0.000267955 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00271 0.00383 0.00764 0.01704 0.03040 Eigenvalues --- 0.03040 0.03463 0.04025 0.04791 0.05407 Eigenvalues --- 0.05478 0.05499 0.08375 0.09478 0.12238 Eigenvalues --- 0.12917 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21897 0.21952 0.22000 Eigenvalues --- 0.28750 0.29522 0.32364 0.33916 0.34186 Eigenvalues --- 0.34254 0.34293 0.34395 0.34404 0.34531 Eigenvalues --- 0.34928 0.35339 0.35570 0.59964 RFO step: Lambda=-1.47176265D-05 EMin= 2.71184593D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00320903 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88927 -0.00022 0.00000 -0.00073 -0.00073 2.88853 R2 2.06443 0.00008 0.00000 0.00024 0.00024 2.06467 R3 2.06654 0.00008 0.00000 0.00025 0.00025 2.06678 R4 2.06669 0.00002 0.00000 0.00006 0.00006 2.06675 R5 2.90527 -0.00005 0.00000 -0.00016 -0.00016 2.90511 R6 2.06838 0.00019 0.00000 0.00056 0.00056 2.06894 R7 2.07017 -0.00009 0.00000 -0.00026 -0.00026 2.06992 R8 2.83482 0.00010 0.00000 0.00031 0.00031 2.83513 R9 2.07471 -0.00013 0.00000 -0.00037 -0.00037 2.07434 R10 2.06904 0.00002 0.00000 0.00007 0.00007 2.06911 R11 2.50968 0.00194 0.00000 0.00324 0.00324 2.51293 R12 2.05791 0.00011 0.00000 0.00031 0.00031 2.05822 R13 2.04760 0.00035 0.00000 0.00099 0.00099 2.04859 R14 2.05128 0.00027 0.00000 0.00077 0.00077 2.05205 A1 1.94315 -0.00020 0.00000 -0.00130 -0.00130 1.94185 A2 1.94080 -0.00012 0.00000 -0.00058 -0.00058 1.94022 A3 1.94120 -0.00027 0.00000 -0.00178 -0.00178 1.93942 A4 1.87884 0.00018 0.00000 0.00129 0.00129 1.88013 A5 1.87968 0.00022 0.00000 0.00111 0.00111 1.88079 A6 1.87712 0.00022 0.00000 0.00149 0.00149 1.87861 A7 1.97063 -0.00018 0.00000 -0.00138 -0.00138 1.96925 A8 1.91722 -0.00013 0.00000 -0.00183 -0.00183 1.91538 A9 1.91264 0.00009 0.00000 0.00040 0.00040 1.91304 A10 1.90129 0.00017 0.00000 0.00090 0.00089 1.90218 A11 1.90527 -0.00001 0.00000 -0.00013 -0.00013 1.90514 A12 1.85304 0.00008 0.00000 0.00228 0.00228 1.85532 A13 1.97538 -0.00009 0.00000 -0.00097 -0.00097 1.97441 A14 1.89249 -0.00011 0.00000 -0.00203 -0.00203 1.89046 A15 1.91448 0.00001 0.00000 0.00066 0.00066 1.91514 A16 1.90443 -0.00003 0.00000 -0.00158 -0.00158 1.90285 A17 1.91372 0.00009 0.00000 0.00140 0.00140 1.91511 A18 1.85961 0.00015 0.00000 0.00269 0.00270 1.86231 A19 2.18990 -0.00000 0.00000 -0.00001 -0.00001 2.18990 A20 2.02098 -0.00010 0.00000 -0.00065 -0.00065 2.02034 A21 2.07224 0.00011 0.00000 0.00066 0.00066 2.07290 A22 2.12348 -0.00007 0.00000 -0.00041 -0.00041 2.12307 A23 2.12114 -0.00002 0.00000 -0.00012 -0.00012 2.12102 A24 2.03856 0.00008 0.00000 0.00052 0.00052 2.03909 D1 -3.13854 -0.00004 0.00000 0.00028 0.00028 -3.13826 D2 -1.01257 -0.00004 0.00000 -0.00084 -0.00084 -1.01340 D3 1.01687 0.00003 0.00000 0.00110 0.00110 1.01797 D4 -1.04343 -0.00002 0.00000 0.00065 0.00065 -1.04278 D5 1.08254 -0.00002 0.00000 -0.00047 -0.00047 1.08208 D6 3.11197 0.00005 0.00000 0.00147 0.00147 3.11345 D7 1.04820 -0.00000 0.00000 0.00095 0.00095 1.04915 D8 -3.10901 -0.00001 0.00000 -0.00017 -0.00017 -3.10918 D9 -1.07958 0.00007 0.00000 0.00177 0.00177 -1.07781 D10 -3.10641 0.00004 0.00000 0.00483 0.00483 -3.10159 D11 -0.99085 -0.00014 0.00000 0.00078 0.00078 -0.99008 D12 1.03347 -0.00002 0.00000 0.00321 0.00321 1.03668 D13 1.04185 0.00020 0.00000 0.00746 0.00745 1.04931 D14 -3.12577 0.00003 0.00000 0.00340 0.00341 -3.12237 D15 -1.10145 0.00015 0.00000 0.00584 0.00584 -1.09561 D16 -0.97449 0.00002 0.00000 0.00431 0.00431 -0.97017 D17 1.14107 -0.00015 0.00000 0.00026 0.00026 1.14134 D18 -3.11779 -0.00003 0.00000 0.00270 0.00270 -3.11509 D19 -2.09245 -0.00008 0.00000 -0.00133 -0.00133 -2.09378 D20 1.03795 -0.00007 0.00000 -0.00096 -0.00096 1.03699 D21 2.08193 0.00015 0.00000 0.00300 0.00300 2.08493 D22 -1.07086 0.00015 0.00000 0.00337 0.00337 -1.06749 D23 0.05128 -0.00006 0.00000 -0.00012 -0.00012 0.05115 D24 -3.10151 -0.00006 0.00000 0.00024 0.00024 -3.10127 D25 3.13509 0.00001 0.00000 0.00051 0.00051 3.13561 D26 -0.00975 0.00003 0.00000 0.00108 0.00108 -0.00867 D27 0.00499 0.00001 0.00000 0.00015 0.00015 0.00514 D28 -3.13985 0.00002 0.00000 0.00071 0.00071 -3.13914 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.008137 0.001800 NO RMS Displacement 0.003210 0.001200 NO Predicted change in Energy=-7.355099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000228 -0.001705 0.000322 2 6 0 -0.000396 0.001698 1.528863 3 6 0 1.416248 0.002903 2.125904 4 6 0 1.423814 -0.048939 3.625277 5 6 0 1.954050 0.870383 4.426537 6 1 0 1.919497 0.772465 5.505620 7 1 0 2.444715 1.754252 4.030055 8 1 0 0.940186 -0.916955 4.071292 9 1 0 1.956077 -0.869271 1.734974 10 1 0 1.960706 0.889199 1.783978 11 1 0 -0.542647 0.878881 1.896534 12 1 0 -0.545358 -0.873748 1.898196 13 1 0 -1.017827 0.000898 -0.396267 14 1 0 0.514320 0.878372 -0.396343 15 1 0 0.508688 -0.887145 -0.391587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528546 0.000000 3 C 2.554062 1.537316 0.000000 4 C 3.894756 2.534934 1.500288 0.000000 5 C 4.916232 3.601526 2.516876 1.329783 0.000000 6 H 5.881432 4.482707 3.502565 2.110947 1.084067 7 H 5.029677 3.912285 2.784018 2.111299 1.085898 8 H 4.277149 2.862265 2.203931 1.089164 2.085354 9 H 2.754457 2.151478 1.097693 2.128261 3.204827 10 H 2.796178 2.167640 1.094928 2.135120 2.642634 11 H 2.160038 1.094837 2.158059 2.777836 3.554502 12 H 2.158715 1.095352 2.160618 2.746044 3.959993 13 H 1.092578 2.177451 3.505150 4.704988 5.731273 14 H 1.093695 2.177133 2.818093 4.226169 5.033195 15 H 1.093676 2.176542 2.820215 4.204193 5.328442 6 7 8 9 10 6 H 0.000000 7 H 1.848527 0.000000 8 H 2.422909 3.066050 0.000000 9 H 4.112713 3.519807 2.548076 0.000000 10 H 3.723700 2.455085 3.087954 1.759160 0.000000 11 H 4.370238 3.773926 3.186439 3.053811 2.505903 12 H 4.668944 4.515722 2.632690 2.506759 3.066168 13 H 6.637428 5.886915 4.963401 3.760783 3.796604 14 H 6.067858 4.907809 4.833666 3.110536 2.616476 15 H 6.286631 5.502372 4.483789 2.572453 3.161778 11 12 13 14 15 11 H 0.000000 12 H 1.752632 0.000000 13 H 2.500717 2.500558 0.000000 14 H 2.524769 3.075345 1.765626 0.000000 15 H 3.075654 2.520773 1.766039 1.765533 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427602 -0.194606 -0.075394 2 6 0 -1.056735 0.449754 -0.280272 3 6 0 0.074542 -0.318917 0.421655 4 6 0 1.415069 0.337624 0.270639 5 6 0 2.483488 -0.211639 -0.299548 6 1 0 3.423062 0.323025 -0.380395 7 1 0 2.456342 -1.218918 -0.704303 8 1 0 1.491780 1.352038 0.659686 9 1 0 -0.169429 -0.392887 1.489333 10 1 0 0.119273 -1.343222 0.037384 11 1 0 -0.833948 0.512885 -1.350341 12 1 0 -1.075605 1.480031 0.091169 13 1 0 -3.210987 0.369598 -0.586968 14 1 0 -2.445583 -1.216747 -0.464076 15 1 0 -2.687473 -0.239099 0.986027 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4507077 2.1094103 2.0753786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.7939954883 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 -2.427602 -0.194606 -0.075394 2 C 2 1.9255 1.100 -1.056735 0.449754 -0.280272 3 C 3 1.9255 1.100 0.074542 -0.318917 0.421655 4 C 4 1.9255 1.100 1.415069 0.337624 0.270639 5 C 5 1.9255 1.100 2.483488 -0.211639 -0.299548 6 H 6 1.4430 1.100 3.423062 0.323025 -0.380395 7 H 7 1.4430 1.100 2.456342 -1.218918 -0.704303 8 H 8 1.4430 1.100 1.491780 1.352038 0.659686 9 H 9 1.4430 1.100 -0.169429 -0.392887 1.489333 10 H 10 1.4430 1.100 0.119273 -1.343222 0.037384 11 H 11 1.4430 1.100 -0.833948 0.512885 -1.350341 12 H 12 1.4430 1.100 -1.075605 1.480031 0.091169 13 H 13 1.4430 1.100 -3.210987 0.369598 -0.586968 14 H 14 1.4430 1.100 -2.445583 -1.216747 -0.464076 15 H 15 1.4430 1.100 -2.687473 -0.239099 0.986027 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.08D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262159/Gau-17129.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000127 0.000057 -0.000057 Ang= -0.02 deg. 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= 4155987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1094 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 912 325. Error on total polarization charges = 0.01491 SCF Done: E(RB3LYP) = -196.600408700 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000016234 -0.000002019 -0.000272665 2 6 -0.000165999 -0.000005271 0.000176085 3 6 0.000222522 0.000060148 -0.000023971 4 6 0.000009396 0.000000182 0.000029292 5 6 0.000028385 0.000073977 0.000057325 6 1 -0.000030258 -0.000049043 -0.000025276 7 1 -0.000025970 -0.000052242 -0.000044142 8 1 0.000026873 0.000029286 -0.000010946 9 1 -0.000054667 -0.000038284 0.000024914 10 1 -0.000073729 -0.000036117 0.000049897 11 1 0.000001614 0.000012046 -0.000015321 12 1 0.000062780 0.000025338 -0.000017913 13 1 0.000004021 0.000002087 0.000011545 14 1 -0.000014666 -0.000018047 0.000046951 15 1 -0.000006535 -0.000002041 0.000014225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272665 RMS 0.000071674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199208 RMS 0.000037569 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.55D-06 DEPred=-7.36D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 5.0454D-01 4.7352D-02 Trust test= 1.03D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00271 0.00383 0.00762 0.01705 0.03040 Eigenvalues --- 0.03043 0.03485 0.03991 0.04679 0.05230 Eigenvalues --- 0.05499 0.05511 0.08370 0.09413 0.12127 Eigenvalues --- 0.12907 0.15443 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16228 0.21888 0.21991 0.22027 Eigenvalues --- 0.28788 0.30109 0.32364 0.33890 0.34081 Eigenvalues --- 0.34232 0.34336 0.34395 0.34454 0.34553 Eigenvalues --- 0.34965 0.35427 0.35994 0.62274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.77616823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09557 -0.09557 Iteration 1 RMS(Cart)= 0.00037514 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88853 0.00020 -0.00007 0.00074 0.00067 2.88920 R2 2.06467 -0.00001 0.00002 -0.00004 -0.00001 2.06466 R3 2.06678 -0.00004 0.00002 -0.00013 -0.00011 2.06668 R4 2.06675 -0.00001 0.00001 -0.00003 -0.00002 2.06673 R5 2.90511 0.00012 -0.00002 0.00043 0.00042 2.90553 R6 2.06894 0.00000 0.00005 -0.00002 0.00003 2.06897 R7 2.06992 -0.00006 -0.00002 -0.00016 -0.00018 2.06973 R8 2.83513 0.00001 0.00003 -0.00000 0.00003 2.83516 R9 2.07434 -0.00001 -0.00004 0.00001 -0.00003 2.07431 R10 2.06911 -0.00008 0.00001 -0.00025 -0.00024 2.06887 R11 2.51293 -0.00004 0.00031 -0.00027 0.00004 2.51296 R12 2.05822 -0.00004 0.00003 -0.00014 -0.00011 2.05811 R13 2.04859 -0.00002 0.00009 -0.00012 -0.00003 2.04856 R14 2.05205 -0.00004 0.00007 -0.00016 -0.00009 2.05196 A1 1.94185 -0.00000 -0.00012 0.00005 -0.00007 1.94178 A2 1.94022 -0.00005 -0.00006 -0.00029 -0.00035 1.93988 A3 1.93942 -0.00001 -0.00017 0.00011 -0.00006 1.93936 A4 1.88013 0.00002 0.00012 0.00001 0.00013 1.88026 A5 1.88079 0.00001 0.00011 0.00003 0.00014 1.88093 A6 1.87861 0.00003 0.00014 0.00009 0.00023 1.87885 A7 1.96925 0.00000 -0.00013 0.00004 -0.00010 1.96915 A8 1.91538 -0.00001 -0.00018 0.00011 -0.00007 1.91531 A9 1.91304 0.00001 0.00004 -0.00005 -0.00001 1.91303 A10 1.90218 0.00001 0.00009 0.00009 0.00017 1.90236 A11 1.90514 -0.00002 -0.00001 -0.00030 -0.00031 1.90482 A12 1.85532 0.00001 0.00022 0.00012 0.00034 1.85566 A13 1.97441 0.00003 -0.00009 0.00006 -0.00003 1.97439 A14 1.89046 -0.00003 -0.00019 -0.00014 -0.00033 1.89013 A15 1.91514 -0.00002 0.00006 -0.00013 -0.00006 1.91508 A16 1.90285 -0.00001 -0.00015 -0.00007 -0.00022 1.90263 A17 1.91511 -0.00001 0.00013 -0.00016 -0.00002 1.91509 A18 1.86231 0.00004 0.00026 0.00045 0.00071 1.86302 A19 2.18990 0.00002 -0.00000 0.00007 0.00007 2.18997 A20 2.02034 -0.00000 -0.00006 0.00004 -0.00002 2.02032 A21 2.07290 -0.00001 0.00006 -0.00012 -0.00005 2.07285 A22 2.12307 -0.00004 -0.00004 -0.00023 -0.00027 2.12280 A23 2.12102 -0.00004 -0.00001 -0.00028 -0.00029 2.12074 A24 2.03909 0.00008 0.00005 0.00050 0.00055 2.03964 D1 -3.13826 -0.00001 0.00003 0.00014 0.00016 -3.13809 D2 -1.01340 0.00000 -0.00008 0.00035 0.00027 -1.01313 D3 1.01797 0.00002 0.00011 0.00053 0.00064 1.01860 D4 -1.04278 -0.00001 0.00006 -0.00001 0.00005 -1.04272 D5 1.08208 -0.00000 -0.00004 0.00021 0.00016 1.08224 D6 3.11345 0.00001 0.00014 0.00039 0.00053 3.11397 D7 1.04915 -0.00001 0.00009 -0.00001 0.00008 1.04923 D8 -3.10918 -0.00000 -0.00002 0.00020 0.00018 -3.10900 D9 -1.07781 0.00001 0.00017 0.00038 0.00055 -1.07726 D10 -3.10159 0.00000 0.00046 -0.00004 0.00042 -3.10117 D11 -0.99008 -0.00001 0.00007 -0.00019 -0.00011 -0.99019 D12 1.03668 0.00001 0.00031 0.00021 0.00052 1.03720 D13 1.04931 0.00001 0.00071 -0.00026 0.00045 1.04975 D14 -3.12237 -0.00001 0.00033 -0.00041 -0.00008 -3.12245 D15 -1.09561 0.00002 0.00056 -0.00001 0.00055 -1.09506 D16 -0.97017 -0.00000 0.00041 -0.00029 0.00012 -0.97005 D17 1.14134 -0.00002 0.00003 -0.00044 -0.00041 1.14093 D18 -3.11509 0.00001 0.00026 -0.00004 0.00022 -3.11487 D19 -2.09378 -0.00000 -0.00013 0.00058 0.00045 -2.09332 D20 1.03699 -0.00000 -0.00009 0.00058 0.00049 1.03748 D21 2.08493 0.00003 0.00029 0.00076 0.00105 2.08598 D22 -1.06749 0.00003 0.00032 0.00076 0.00108 -1.06641 D23 0.05115 -0.00001 -0.00001 0.00035 0.00034 0.05149 D24 -3.10127 -0.00001 0.00002 0.00035 0.00037 -3.10090 D25 3.13561 -0.00000 0.00005 -0.00004 0.00001 3.13562 D26 -0.00867 -0.00000 0.00010 -0.00018 -0.00008 -0.00875 D27 0.00514 -0.00000 0.00001 -0.00004 -0.00002 0.00511 D28 -3.13914 -0.00000 0.00007 -0.00018 -0.00011 -3.13925 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-2.388027D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5285 -DE/DX = 0.0002 ! ! R2 R(1,13) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5373 -DE/DX = 0.0001 ! ! R6 R(2,11) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0954 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0949 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.3298 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0892 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0841 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.2598 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.1667 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.1206 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.7235 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7616 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.6365 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8295 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.7433 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.6093 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.987 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.1563 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.3022 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1256 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.3154 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.7294 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.0253 -DE/DX = 0.0 ! ! A17 A(4,3,10) 109.7279 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.7023 -DE/DX = 0.0 ! ! A19 A(3,4,5) 125.4719 -DE/DX = 0.0 ! ! A20 A(3,4,8) 115.7568 -DE/DX = 0.0 ! ! A21 A(5,4,8) 118.7685 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.643 -DE/DX = 0.0 ! ! A23 A(4,5,7) 121.5257 -DE/DX = 0.0 ! ! A24 A(6,5,7) 116.8312 -DE/DX = 0.0001 ! ! D1 D(13,1,2,3) -179.8088 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -58.0637 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 58.3253 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -59.7467 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 61.9983 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 178.3873 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 60.112 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.143 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -61.754 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.7079 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -56.7273 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 59.3974 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 60.1208 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -178.8985 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -62.7738 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -55.5869 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 65.3937 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) -178.4816 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -119.9646 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 59.415 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) 119.4575 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -61.1629 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 2.9309 -DE/DX = 0.0 ! ! D24 D(10,3,4,8) -177.6895 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 179.657 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) -0.4966 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 0.2944 -DE/DX = 0.0 ! ! D28 D(8,4,5,7) -179.8592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000228 -0.001705 0.000322 2 6 0 -0.000396 0.001698 1.528863 3 6 0 1.416248 0.002903 2.125904 4 6 0 1.423814 -0.048939 3.625277 5 6 0 1.954050 0.870383 4.426537 6 1 0 1.919497 0.772465 5.505620 7 1 0 2.444715 1.754252 4.030055 8 1 0 0.940186 -0.916955 4.071292 9 1 0 1.956077 -0.869271 1.734974 10 1 0 1.960706 0.889199 1.783978 11 1 0 -0.542647 0.878881 1.896534 12 1 0 -0.545358 -0.873748 1.898196 13 1 0 -1.017827 0.000898 -0.396267 14 1 0 0.514320 0.878372 -0.396343 15 1 0 0.508688 -0.887145 -0.391587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528546 0.000000 3 C 2.554062 1.537316 0.000000 4 C 3.894756 2.534934 1.500288 0.000000 5 C 4.916232 3.601526 2.516876 1.329783 0.000000 6 H 5.881432 4.482707 3.502565 2.110947 1.084067 7 H 5.029677 3.912285 2.784018 2.111299 1.085898 8 H 4.277149 2.862265 2.203931 1.089164 2.085354 9 H 2.754457 2.151478 1.097693 2.128261 3.204827 10 H 2.796178 2.167640 1.094928 2.135120 2.642634 11 H 2.160038 1.094837 2.158059 2.777836 3.554502 12 H 2.158715 1.095352 2.160618 2.746044 3.959993 13 H 1.092578 2.177451 3.505150 4.704988 5.731273 14 H 1.093695 2.177133 2.818093 4.226169 5.033195 15 H 1.093676 2.176542 2.820215 4.204193 5.328442 6 7 8 9 10 6 H 0.000000 7 H 1.848527 0.000000 8 H 2.422909 3.066050 0.000000 9 H 4.112713 3.519807 2.548076 0.000000 10 H 3.723700 2.455085 3.087954 1.759160 0.000000 11 H 4.370238 3.773926 3.186439 3.053811 2.505903 12 H 4.668944 4.515722 2.632690 2.506759 3.066168 13 H 6.637428 5.886915 4.963401 3.760783 3.796604 14 H 6.067858 4.907809 4.833666 3.110536 2.616476 15 H 6.286631 5.502372 4.483789 2.572453 3.161778 11 12 13 14 15 11 H 0.000000 12 H 1.752632 0.000000 13 H 2.500717 2.500558 0.000000 14 H 2.524769 3.075345 1.765626 0.000000 15 H 3.075654 2.520773 1.766039 1.765533 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427602 -0.194606 -0.075394 2 6 0 -1.056735 0.449754 -0.280272 3 6 0 0.074542 -0.318917 0.421655 4 6 0 1.415069 0.337624 0.270639 5 6 0 2.483488 -0.211639 -0.299548 6 1 0 3.423062 0.323025 -0.380395 7 1 0 2.456342 -1.218918 -0.704303 8 1 0 1.491780 1.352038 0.659686 9 1 0 -0.169429 -0.392887 1.489333 10 1 0 0.119273 -1.343222 0.037384 11 1 0 -0.833948 0.512885 -1.350341 12 1 0 -1.075605 1.480031 0.091169 13 1 0 -3.210987 0.369598 -0.586968 14 1 0 -2.445583 -1.216747 -0.464076 15 1 0 -2.687473 -0.239099 0.986027 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4507077 2.1094103 2.0753786 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17487 -10.16824 -10.16609 -10.16195 -10.15633 Alpha occ. eigenvalues -- -0.80937 -0.75723 -0.68019 -0.59458 -0.55704 Alpha occ. eigenvalues -- -0.47940 -0.45289 -0.43079 -0.41300 -0.38931 Alpha occ. eigenvalues -- -0.36531 -0.34536 -0.33547 -0.33143 -0.26490 Alpha virt. eigenvalues -- -0.00230 0.00988 0.02106 0.02865 0.03521 Alpha virt. eigenvalues -- 0.04564 0.05730 0.06919 0.07034 0.07542 Alpha virt. eigenvalues -- 0.08011 0.09053 0.10045 0.10540 0.12058 Alpha virt. eigenvalues -- 0.13009 0.13798 0.15307 0.16737 0.17555 Alpha virt. eigenvalues -- 0.17890 0.18369 0.19555 0.20150 0.20609 Alpha virt. eigenvalues -- 0.21865 0.22900 0.23752 0.24585 0.25595 Alpha virt. eigenvalues -- 0.27673 0.28205 0.29229 0.31615 0.36348 Alpha virt. eigenvalues -- 0.39693 0.40568 0.41722 0.43993 0.45708 Alpha virt. eigenvalues -- 0.47988 0.49639 0.51122 0.52137 0.53997 Alpha virt. eigenvalues -- 0.55876 0.56372 0.58903 0.59220 0.60028 Alpha virt. eigenvalues -- 0.61227 0.63002 0.63639 0.64770 0.65951 Alpha virt. eigenvalues -- 0.68049 0.68973 0.70981 0.71695 0.72587 Alpha virt. eigenvalues -- 0.74130 0.76380 0.77206 0.78895 0.80951 Alpha virt. eigenvalues -- 0.83010 0.87756 0.88698 0.91144 0.91749 Alpha virt. eigenvalues -- 0.95167 0.99991 1.03723 1.05451 1.06732 Alpha virt. eigenvalues -- 1.09524 1.13320 1.20106 1.21320 1.22880 Alpha virt. eigenvalues -- 1.26426 1.30490 1.30913 1.33651 1.35827 Alpha virt. eigenvalues -- 1.36494 1.38762 1.42448 1.46424 1.49990 Alpha virt. eigenvalues -- 1.52869 1.69117 1.71192 1.72929 1.74182 Alpha virt. eigenvalues -- 1.75409 1.76588 1.85491 1.89706 1.94956 Alpha virt. eigenvalues -- 1.97042 2.05238 2.09132 2.13932 2.15896 Alpha virt. eigenvalues -- 2.17957 2.18921 2.22924 2.24853 2.30367 Alpha virt. eigenvalues -- 2.33574 2.34067 2.35288 2.37361 2.39267 Alpha virt. eigenvalues -- 2.41956 2.46357 2.47241 2.50109 2.60538 Alpha virt. eigenvalues -- 2.62812 2.66774 2.67511 2.70484 2.74093 Alpha virt. eigenvalues -- 2.78607 2.80555 2.81708 2.87027 2.92702 Alpha virt. eigenvalues -- 2.94290 2.95477 2.98455 3.12955 3.16027 Alpha virt. eigenvalues -- 3.18695 3.22121 3.25016 3.26513 3.28254 Alpha virt. eigenvalues -- 3.28989 3.33399 3.38721 3.41330 3.42370 Alpha virt. eigenvalues -- 3.44604 3.46659 3.50379 3.54517 3.54774 Alpha virt. eigenvalues -- 3.59191 3.59331 3.62256 3.63859 3.66148 Alpha virt. eigenvalues -- 3.67605 3.74059 3.77080 3.81870 3.85631 Alpha virt. eigenvalues -- 3.94088 4.15659 4.22375 4.23885 4.24335 Alpha virt. eigenvalues -- 4.30987 4.38291 4.47699 4.53217 4.91523 Alpha virt. eigenvalues -- 23.77250 23.90084 23.99114 24.02862 24.16341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208268 0.126392 0.045319 -0.049753 -0.001014 -0.000016 2 C 0.126392 5.085951 0.144473 0.068165 0.016178 -0.001416 3 C 0.045319 0.144473 5.166281 0.127895 0.003595 0.013940 4 C -0.049753 0.068165 0.127895 4.995348 0.587215 -0.037598 5 C -0.001014 0.016178 0.003595 0.587215 4.973210 0.404113 6 H -0.000016 -0.001416 0.013940 -0.037598 0.404113 0.566022 7 H 0.001332 -0.003383 0.013491 -0.068596 0.418227 -0.039147 8 H 0.000570 -0.004019 -0.040858 0.389070 -0.028440 -0.010111 9 H -0.008904 -0.074760 0.461708 -0.045281 -0.004921 -0.000431 10 H 0.003544 -0.035747 0.434554 -0.080467 0.007467 0.000004 11 H -0.038155 0.423991 -0.043157 -0.003134 0.002196 -0.000097 12 H -0.028331 0.444143 -0.062551 -0.016737 0.003531 0.000008 13 H 0.398039 -0.038349 0.019485 -0.000913 -0.000013 -0.000001 14 H 0.430159 -0.044625 -0.016312 0.001165 -0.000380 0.000000 15 H 0.431509 -0.046769 -0.014949 -0.001248 0.000848 0.000000 7 8 9 10 11 12 1 C 0.001332 0.000570 -0.008904 0.003544 -0.038155 -0.028331 2 C -0.003383 -0.004019 -0.074760 -0.035747 0.423991 0.444143 3 C 0.013491 -0.040858 0.461708 0.434554 -0.043157 -0.062551 4 C -0.068596 0.389070 -0.045281 -0.080467 -0.003134 -0.016737 5 C 0.418227 -0.028440 -0.004921 0.007467 0.002196 0.003531 6 H -0.039147 -0.010111 -0.000431 0.000004 -0.000097 0.000008 7 H 0.565256 0.007669 0.000042 0.004828 0.000129 0.000042 8 H 0.007669 0.585181 -0.003843 0.007048 -0.000028 0.003624 9 H 0.000042 -0.003843 0.596995 -0.041225 0.008673 -0.007278 10 H 0.004828 0.007048 -0.041225 0.596257 -0.008155 0.008191 11 H 0.000129 -0.000028 0.008673 -0.008155 0.601393 -0.043769 12 H 0.000042 0.003624 -0.007278 0.008191 -0.043769 0.600184 13 H 0.000004 0.000020 -0.000204 -0.000181 -0.005348 -0.005168 14 H -0.000010 -0.000001 -0.000259 0.003467 -0.007144 0.007770 15 H 0.000001 0.000024 0.004333 -0.000292 0.007924 -0.007382 13 14 15 1 C 0.398039 0.430159 0.431509 2 C -0.038349 -0.044625 -0.046769 3 C 0.019485 -0.016312 -0.014949 4 C -0.000913 0.001165 -0.001248 5 C -0.000013 -0.000380 0.000848 6 H -0.000001 0.000000 0.000000 7 H 0.000004 -0.000010 0.000001 8 H 0.000020 -0.000001 0.000024 9 H -0.000204 -0.000259 0.004333 10 H -0.000181 0.003467 -0.000292 11 H -0.005348 -0.007144 0.007924 12 H -0.005168 0.007770 -0.007382 13 H 0.571682 -0.029062 -0.028871 14 H -0.029062 0.572217 -0.035557 15 H -0.028871 -0.035557 0.572248 Mulliken charges: 1 1 C -0.518959 2 C -0.060224 3 C -0.252914 4 C 0.134870 5 C -0.381811 6 H 0.104730 7 H 0.100116 8 H 0.094096 9 H 0.115354 10 H 0.100707 11 H 0.104682 12 H 0.103722 13 H 0.118880 14 H 0.118572 15 H 0.118179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.163328 2 C 0.148180 3 C -0.036853 4 C 0.228965 5 C -0.176965 Electronic spatial extent (au): = 641.1981 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5736 Y= 0.0972 Z= 0.1383 Tot= 0.5980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6841 YY= -33.0302 ZZ= -34.7705 XY= 0.0873 XZ= -0.6264 YZ= 1.3398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5225 YY= 1.1314 ZZ= -0.6089 XY= 0.0873 XZ= -0.6264 YZ= 1.3398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9606 YYY= -0.1099 ZZZ= 1.5057 XYY= 0.7399 XXY= 2.8077 XXZ= -3.4515 XZZ= -4.1041 YZZ= -0.1114 YYZ= -0.1719 XYZ= 2.1259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -727.6829 YYYY= -95.1732 ZZZZ= -84.4894 XXXY= 2.7979 XXXZ= -9.0893 YYYX= -0.2198 YYYZ= 5.0668 ZZZX= -0.5781 ZZZY= 0.9427 XXYY= -136.5992 XXZZ= -142.8196 YYZZ= -31.0136 XXYZ= 3.7241 YYXZ= 0.2661 ZZXY= -0.6392 N-N= 1.697939954883D+02 E-N=-7.943281767890D+02 KE= 1.956097736668D+02 B after Tr= 0.000074 -0.000683 0.000173 Rot= 1.000000 0.000069 0.000034 0.000084 Ang= 0.01 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 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.52854561 B2=1.53731623 B3=1.50028817 B4=1.32978282 B5=1.08406749 B6=1.08589773 B7=1.08916394 B8=1.09769316 B9=1.09492785 B10=1.09483687 B11=1.09535186 B12=1.0925778 B13=1.0936953 B14=1.09367605 A1=112.82947048 A2=113.12560422 A3=125.47189092 A4=121.64299272 A5=121.52568482 A6=115.75682481 A7=108.31538068 A8=109.72935122 A9=109.74333733 A10=109.60929325 A11=111.25978349 A12=111.16666502 A13=111.12057848 D1=-177.70794583 D2=-119.96456938 D3=179.65696621 D4=-0.49663196 D5=59.41503879 D6=-56.72731769 D7=59.3973834 D8=121.74506647 D9=-121.86595717 D10=-179.80878668 D11=-59.74672483 D12=60.11196395 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H10\ESSELMAN\22-May-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temper ature=368.0\\C5H10 1-pentene C1 (H2O,95C)\\0,1\C,0.0002281973,-0.00170 54933,0.0003216714\C,-0.0003962945,0.0016977246,1.5288633669\C,1.41624 84761,0.0029034509,2.1259038534\C,1.423813643,-0.0489391384,3.62527695 77\C,1.9540504257,0.8703833946,4.426536838\H,1.9194970248,0.7724647968 ,5.5056199325\H,2.4447150148,1.7542523272,4.0300549975\H,0.9401855913, -0.9169554659,4.0712922532\H,1.9560771619,-0.8692713986,1.7349738074\H ,1.9607055016,0.8891993933,1.7839783501\H,-0.5426469372,0.8788810498,1 .8965336268\H,-0.5453580371,-0.8737484751,1.8981956623\H,-1.017827366, 0.0008984337,-0.396266697\H,0.5143198396,0.8783721828,-0.3963425261\H, 0.5086882543,-0.8871452826,-0.3915865527\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-196.6004087\RMSD=6.331e-09\RMSF=7.167e-05\Dipole=-0.0924195 ,-0.0970176,-0.1933814\Quadrupole=-0.8174336,0.9391846,-0.121751,0.909 1058,-0.2775346,-0.242947\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 5 minutes 39.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 08:48:43 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=368000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/262159/Gau-17129.chk" ---------------------------- C5H10 1-pentene C1 (H2O,95C) ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0002281973,-0.0017054933,0.0003216714 C,0,-0.0003962945,0.0016977246,1.5288633669 C,0,1.4162484761,0.0029034509,2.1259038534 C,0,1.423813643,-0.0489391384,3.6252769577 C,0,1.9540504257,0.8703833946,4.426536838 H,0,1.9194970248,0.7724647968,5.5056199325 H,0,2.4447150148,1.7542523272,4.0300549975 H,0,0.9401855913,-0.9169554659,4.0712922532 H,0,1.9560771619,-0.8692713986,1.7349738074 H,0,1.9607055016,0.8891993933,1.7839783501 H,0,-0.5426469372,0.8788810498,1.8965336268 H,0,-0.5453580371,-0.8737484751,1.8981956623 H,0,-1.017827366,0.0008984337,-0.396266697 H,0,0.5143198396,0.8783721828,-0.3963425261 H,0,0.5086882543,-0.8871452826,-0.3915865527 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5285 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5373 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0954 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3298 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.2598 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.1667 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.1206 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.7235 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.7616 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.6365 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8295 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.7433 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.6093 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 108.987 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 109.1563 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.3022 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.1256 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.3154 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.7294 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.0253 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 109.7279 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 106.7023 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 125.4719 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 115.7568 calculate D2E/DX2 analytically ! ! A21 A(5,4,8) 118.7685 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.643 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 121.5257 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 116.8312 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -179.8088 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -58.0637 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 58.3253 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -59.7467 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) 61.9983 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 178.3873 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 60.112 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) -178.143 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -61.754 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -177.7079 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -56.7273 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 59.3974 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 60.1208 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,9) -178.8985 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -62.7738 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -55.5869 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,9) 65.3937 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,10) -178.4816 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -119.9646 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 59.415 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) 119.4575 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,8) -61.1629 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) 2.9309 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,8) -177.6895 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 179.657 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,7) -0.4966 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 0.2944 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,7) -179.8592 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 0.000228 -0.001705 0.000322 2 6 0 -0.000396 0.001698 1.528863 3 6 0 1.416248 0.002903 2.125904 4 6 0 1.423814 -0.048939 3.625277 5 6 0 1.954050 0.870383 4.426537 6 1 0 1.919497 0.772465 5.505620 7 1 0 2.444715 1.754252 4.030055 8 1 0 0.940186 -0.916955 4.071292 9 1 0 1.956077 -0.869271 1.734974 10 1 0 1.960706 0.889199 1.783978 11 1 0 -0.542647 0.878881 1.896534 12 1 0 -0.545358 -0.873748 1.898196 13 1 0 -1.017827 0.000898 -0.396267 14 1 0 0.514320 0.878372 -0.396343 15 1 0 0.508688 -0.887145 -0.391587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528546 0.000000 3 C 2.554062 1.537316 0.000000 4 C 3.894756 2.534934 1.500288 0.000000 5 C 4.916232 3.601526 2.516876 1.329783 0.000000 6 H 5.881432 4.482707 3.502565 2.110947 1.084067 7 H 5.029677 3.912285 2.784018 2.111299 1.085898 8 H 4.277149 2.862265 2.203931 1.089164 2.085354 9 H 2.754457 2.151478 1.097693 2.128261 3.204827 10 H 2.796178 2.167640 1.094928 2.135120 2.642634 11 H 2.160038 1.094837 2.158059 2.777836 3.554502 12 H 2.158715 1.095352 2.160618 2.746044 3.959993 13 H 1.092578 2.177451 3.505150 4.704988 5.731273 14 H 1.093695 2.177133 2.818093 4.226169 5.033195 15 H 1.093676 2.176542 2.820215 4.204193 5.328442 6 7 8 9 10 6 H 0.000000 7 H 1.848527 0.000000 8 H 2.422909 3.066050 0.000000 9 H 4.112713 3.519807 2.548076 0.000000 10 H 3.723700 2.455085 3.087954 1.759160 0.000000 11 H 4.370238 3.773926 3.186439 3.053811 2.505903 12 H 4.668944 4.515722 2.632690 2.506759 3.066168 13 H 6.637428 5.886915 4.963401 3.760783 3.796604 14 H 6.067858 4.907809 4.833666 3.110536 2.616476 15 H 6.286631 5.502372 4.483789 2.572453 3.161778 11 12 13 14 15 11 H 0.000000 12 H 1.752632 0.000000 13 H 2.500717 2.500558 0.000000 14 H 2.524769 3.075345 1.765626 0.000000 15 H 3.075654 2.520773 1.766039 1.765533 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427602 -0.194606 -0.075394 2 6 0 -1.056735 0.449754 -0.280272 3 6 0 0.074542 -0.318917 0.421655 4 6 0 1.415069 0.337624 0.270639 5 6 0 2.483488 -0.211639 -0.299548 6 1 0 3.423062 0.323025 -0.380395 7 1 0 2.456342 -1.218918 -0.704303 8 1 0 1.491780 1.352038 0.659686 9 1 0 -0.169429 -0.392887 1.489333 10 1 0 0.119273 -1.343222 0.037384 11 1 0 -0.833948 0.512885 -1.350341 12 1 0 -1.075605 1.480031 0.091169 13 1 0 -3.210987 0.369598 -0.586968 14 1 0 -2.445583 -1.216747 -0.464076 15 1 0 -2.687473 -0.239099 0.986027 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4507077 2.1094103 2.0753786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 169.7939954883 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. 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= 15. 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 -2.427602 -0.194606 -0.075394 2 C 2 1.9255 1.100 -1.056735 0.449754 -0.280272 3 C 3 1.9255 1.100 0.074542 -0.318917 0.421655 4 C 4 1.9255 1.100 1.415069 0.337624 0.270639 5 C 5 1.9255 1.100 2.483488 -0.211639 -0.299548 6 H 6 1.4430 1.100 3.423062 0.323025 -0.380395 7 H 7 1.4430 1.100 2.456342 -1.218918 -0.704303 8 H 8 1.4430 1.100 1.491780 1.352038 0.659686 9 H 9 1.4430 1.100 -0.169429 -0.392887 1.489333 10 H 10 1.4430 1.100 0.119273 -1.343222 0.037384 11 H 11 1.4430 1.100 -0.833948 0.512885 -1.350341 12 H 12 1.4430 1.100 -1.075605 1.480031 0.091169 13 H 13 1.4430 1.100 -3.210987 0.369598 -0.586968 14 H 14 1.4430 1.100 -2.445583 -1.216747 -0.464076 15 H 15 1.4430 1.100 -2.687473 -0.239099 0.986027 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.08D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262159/Gau-17129.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 4155987. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 806 362. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 912 325. Error on total polarization charges = 0.01491 SCF Done: E(RB3LYP) = -196.600408700 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.59154362D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 canonical form, NReq=199119879. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.29D-15 2.08D-09 XBig12= 5.74D+01 4.93D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.29D-15 2.08D-09 XBig12= 4.80D+00 5.92D-01. 45 vectors produced by pass 2 Test12= 7.29D-15 2.08D-09 XBig12= 8.37D-02 4.71D-02. 45 vectors produced by pass 3 Test12= 7.29D-15 2.08D-09 XBig12= 1.77D-04 2.74D-03. 45 vectors produced by pass 4 Test12= 7.29D-15 2.08D-09 XBig12= 2.57D-07 6.47D-05. 19 vectors produced by pass 5 Test12= 7.29D-15 2.08D-09 XBig12= 3.31D-10 2.25D-06. 4 vectors produced by pass 6 Test12= 7.29D-15 2.08D-09 XBig12= 4.05D-13 9.70D-08. 1 vectors produced by pass 7 Test12= 7.29D-15 2.08D-09 XBig12= 4.37D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.92D-15 Solved reduced A of dimension 249 with 48 vectors. Isotropic polarizability for W= 0.000000 82.28 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17487 -10.16824 -10.16609 -10.16195 -10.15633 Alpha occ. eigenvalues -- -0.80937 -0.75723 -0.68019 -0.59458 -0.55704 Alpha occ. eigenvalues -- -0.47940 -0.45289 -0.43079 -0.41300 -0.38931 Alpha occ. eigenvalues -- -0.36531 -0.34536 -0.33547 -0.33143 -0.26490 Alpha virt. eigenvalues -- -0.00230 0.00988 0.02106 0.02865 0.03521 Alpha virt. eigenvalues -- 0.04564 0.05730 0.06919 0.07034 0.07542 Alpha virt. eigenvalues -- 0.08011 0.09053 0.10045 0.10540 0.12058 Alpha virt. eigenvalues -- 0.13009 0.13798 0.15307 0.16737 0.17555 Alpha virt. eigenvalues -- 0.17890 0.18369 0.19555 0.20150 0.20609 Alpha virt. eigenvalues -- 0.21865 0.22900 0.23752 0.24585 0.25595 Alpha virt. eigenvalues -- 0.27673 0.28205 0.29229 0.31615 0.36348 Alpha virt. eigenvalues -- 0.39693 0.40568 0.41722 0.43993 0.45708 Alpha virt. eigenvalues -- 0.47988 0.49639 0.51122 0.52137 0.53997 Alpha virt. eigenvalues -- 0.55876 0.56372 0.58903 0.59220 0.60028 Alpha virt. eigenvalues -- 0.61227 0.63002 0.63639 0.64770 0.65951 Alpha virt. eigenvalues -- 0.68049 0.68973 0.70981 0.71695 0.72587 Alpha virt. eigenvalues -- 0.74130 0.76380 0.77206 0.78895 0.80951 Alpha virt. eigenvalues -- 0.83010 0.87756 0.88698 0.91144 0.91749 Alpha virt. eigenvalues -- 0.95167 0.99991 1.03723 1.05451 1.06732 Alpha virt. eigenvalues -- 1.09524 1.13320 1.20106 1.21320 1.22880 Alpha virt. eigenvalues -- 1.26426 1.30490 1.30913 1.33651 1.35827 Alpha virt. eigenvalues -- 1.36494 1.38762 1.42448 1.46424 1.49990 Alpha virt. eigenvalues -- 1.52869 1.69117 1.71192 1.72929 1.74182 Alpha virt. eigenvalues -- 1.75409 1.76588 1.85491 1.89706 1.94956 Alpha virt. eigenvalues -- 1.97042 2.05238 2.09132 2.13932 2.15896 Alpha virt. eigenvalues -- 2.17957 2.18921 2.22924 2.24853 2.30367 Alpha virt. eigenvalues -- 2.33574 2.34067 2.35288 2.37361 2.39267 Alpha virt. eigenvalues -- 2.41956 2.46357 2.47241 2.50109 2.60538 Alpha virt. eigenvalues -- 2.62812 2.66774 2.67511 2.70484 2.74093 Alpha virt. eigenvalues -- 2.78606 2.80555 2.81708 2.87027 2.92702 Alpha virt. eigenvalues -- 2.94290 2.95477 2.98455 3.12955 3.16027 Alpha virt. eigenvalues -- 3.18695 3.22121 3.25016 3.26513 3.28254 Alpha virt. eigenvalues -- 3.28989 3.33399 3.38721 3.41330 3.42370 Alpha virt. eigenvalues -- 3.44604 3.46659 3.50379 3.54517 3.54774 Alpha virt. eigenvalues -- 3.59191 3.59331 3.62256 3.63859 3.66148 Alpha virt. eigenvalues -- 3.67605 3.74059 3.77080 3.81870 3.85631 Alpha virt. eigenvalues -- 3.94088 4.15659 4.22375 4.23885 4.24335 Alpha virt. eigenvalues -- 4.30987 4.38291 4.47699 4.53217 4.91523 Alpha virt. eigenvalues -- 23.77250 23.90084 23.99114 24.02862 24.16341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208268 0.126392 0.045319 -0.049753 -0.001014 -0.000016 2 C 0.126392 5.085951 0.144473 0.068165 0.016178 -0.001416 3 C 0.045319 0.144473 5.166281 0.127895 0.003595 0.013940 4 C -0.049753 0.068165 0.127895 4.995345 0.587215 -0.037598 5 C -0.001014 0.016178 0.003595 0.587215 4.973213 0.404113 6 H -0.000016 -0.001416 0.013940 -0.037598 0.404113 0.566022 7 H 0.001332 -0.003383 0.013491 -0.068596 0.418227 -0.039147 8 H 0.000570 -0.004019 -0.040858 0.389070 -0.028440 -0.010111 9 H -0.008904 -0.074760 0.461708 -0.045281 -0.004921 -0.000431 10 H 0.003544 -0.035747 0.434554 -0.080467 0.007467 0.000004 11 H -0.038155 0.423991 -0.043157 -0.003134 0.002196 -0.000097 12 H -0.028331 0.444143 -0.062551 -0.016737 0.003531 0.000008 13 H 0.398039 -0.038349 0.019485 -0.000913 -0.000013 -0.000001 14 H 0.430159 -0.044625 -0.016312 0.001165 -0.000380 0.000000 15 H 0.431509 -0.046769 -0.014949 -0.001248 0.000848 0.000000 7 8 9 10 11 12 1 C 0.001332 0.000570 -0.008904 0.003544 -0.038155 -0.028331 2 C -0.003383 -0.004019 -0.074760 -0.035747 0.423991 0.444143 3 C 0.013491 -0.040858 0.461708 0.434554 -0.043157 -0.062551 4 C -0.068596 0.389070 -0.045281 -0.080467 -0.003134 -0.016737 5 C 0.418227 -0.028440 -0.004921 0.007467 0.002196 0.003531 6 H -0.039147 -0.010111 -0.000431 0.000004 -0.000097 0.000008 7 H 0.565256 0.007669 0.000042 0.004828 0.000129 0.000042 8 H 0.007669 0.585181 -0.003843 0.007048 -0.000028 0.003624 9 H 0.000042 -0.003843 0.596995 -0.041225 0.008673 -0.007278 10 H 0.004828 0.007048 -0.041225 0.596258 -0.008155 0.008191 11 H 0.000129 -0.000028 0.008673 -0.008155 0.601393 -0.043769 12 H 0.000042 0.003624 -0.007278 0.008191 -0.043769 0.600184 13 H 0.000004 0.000020 -0.000204 -0.000181 -0.005348 -0.005168 14 H -0.000010 -0.000001 -0.000259 0.003467 -0.007144 0.007770 15 H 0.000001 0.000024 0.004333 -0.000292 0.007924 -0.007382 13 14 15 1 C 0.398039 0.430159 0.431509 2 C -0.038349 -0.044625 -0.046769 3 C 0.019485 -0.016312 -0.014949 4 C -0.000913 0.001165 -0.001248 5 C -0.000013 -0.000380 0.000848 6 H -0.000001 0.000000 0.000000 7 H 0.000004 -0.000010 0.000001 8 H 0.000020 -0.000001 0.000024 9 H -0.000204 -0.000259 0.004333 10 H -0.000181 0.003467 -0.000292 11 H -0.005348 -0.007144 0.007924 12 H -0.005168 0.007770 -0.007382 13 H 0.571681 -0.029062 -0.028871 14 H -0.029062 0.572217 -0.035557 15 H -0.028871 -0.035557 0.572248 Mulliken charges: 1 1 C -0.518959 2 C -0.060224 3 C -0.252914 4 C 0.134872 5 C -0.381814 6 H 0.104731 7 H 0.100116 8 H 0.094095 9 H 0.115354 10 H 0.100707 11 H 0.104682 12 H 0.103722 13 H 0.118880 14 H 0.118572 15 H 0.118179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.163328 2 C 0.148180 3 C -0.036853 4 C 0.228968 5 C -0.176967 APT charges: 1 1 C 0.091514 2 C 0.177471 3 C 0.086553 4 C 0.104914 5 C -0.196038 6 H 0.032928 7 H 0.034771 8 H 0.005791 9 H -0.050059 10 H -0.051949 11 H -0.058327 12 H -0.060235 13 H -0.045913 14 H -0.034417 15 H -0.037005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025821 2 C 0.058910 3 C -0.015455 4 C 0.110705 5 C -0.128339 Electronic spatial extent (au): = 641.1981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5736 Y= 0.0972 Z= 0.1383 Tot= 0.5980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6841 YY= -33.0302 ZZ= -34.7705 XY= 0.0873 XZ= -0.6264 YZ= 1.3398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5225 YY= 1.1314 ZZ= -0.6089 XY= 0.0873 XZ= -0.6264 YZ= 1.3398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9605 YYY= -0.1099 ZZZ= 1.5057 XYY= 0.7399 XXY= 2.8077 XXZ= -3.4515 XZZ= -4.1042 YZZ= -0.1114 YYZ= -0.1719 XYZ= 2.1259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -727.6831 YYYY= -95.1732 ZZZZ= -84.4894 XXXY= 2.7979 XXXZ= -9.0893 YYYX= -0.2198 YYYZ= 5.0668 ZZZX= -0.5781 ZZZY= 0.9427 XXYY= -136.5992 XXZZ= -142.8196 YYZZ= -31.0136 XXYZ= 3.7241 YYXZ= 0.2661 ZZXY= -0.6392 N-N= 1.697939954883D+02 E-N=-7.943281736161D+02 KE= 1.956097737479D+02 Exact polarizability: 98.526 -4.435 75.468 -7.174 2.473 72.835 Approx polarizability: 97.811 -6.825 82.151 -9.313 4.445 80.107 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -24.9367 -7.6303 -6.3801 -0.0005 0.0003 0.0005 Low frequencies --- 94.2868 100.7069 230.1999 Diagonal vibrational polarizability: 1.6845158 1.7494966 4.5171694 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 -- 94.0459 100.6528 230.1996 Red. masses -- 2.4342 2.0268 1.5973 Frc consts -- 0.0127 0.0121 0.0499 IR Inten -- 0.0706 0.0785 0.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.10 0.04 -0.12 -0.10 -0.04 0.08 -0.06 2 6 0.07 -0.03 -0.01 -0.03 0.10 0.12 0.05 -0.09 0.04 3 6 -0.00 0.03 0.19 0.00 0.11 0.07 0.02 -0.09 0.10 4 6 0.02 -0.03 0.14 0.02 0.04 -0.08 -0.04 0.00 -0.07 5 6 -0.13 0.03 -0.19 -0.02 -0.12 -0.01 0.02 0.06 -0.01 6 1 -0.11 -0.00 -0.27 0.00 -0.18 -0.13 -0.08 0.21 -0.17 7 1 -0.27 0.12 -0.39 -0.09 -0.19 0.17 0.17 -0.03 0.21 8 1 0.14 -0.11 0.32 0.08 0.10 -0.25 -0.17 0.10 -0.30 9 1 -0.07 0.19 0.18 0.08 0.16 0.09 0.06 0.04 0.12 10 1 -0.02 -0.02 0.32 -0.06 0.09 0.11 0.03 -0.13 0.21 11 1 0.20 -0.15 0.01 0.03 0.32 0.15 0.11 -0.12 0.05 12 1 0.03 0.01 -0.12 -0.19 0.03 0.31 0.12 -0.08 0.01 13 1 0.11 -0.07 -0.28 -0.01 -0.09 0.00 0.04 0.41 0.18 14 1 0.10 -0.05 0.02 0.19 -0.02 -0.37 -0.28 0.22 -0.39 15 1 -0.10 0.13 -0.13 -0.01 -0.43 -0.13 0.02 -0.21 -0.05 4 5 6 A A A Frequencies -- 245.8735 383.0039 435.9382 Red. masses -- 1.2785 2.6388 1.9977 Frc consts -- 0.0455 0.2281 0.2237 IR Inten -- 0.0341 0.3577 2.2673 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.23 0.01 0.04 -0.05 0.02 -0.01 2 6 -0.00 -0.01 -0.10 0.13 0.07 -0.03 0.02 -0.10 0.03 3 6 -0.01 0.06 -0.02 -0.05 -0.09 -0.03 0.12 -0.01 -0.06 4 6 0.02 0.01 0.06 -0.17 0.01 -0.00 0.03 0.19 0.05 5 6 -0.03 -0.02 0.00 -0.17 0.01 0.03 -0.12 -0.06 0.02 6 1 0.03 -0.11 0.07 -0.23 0.07 -0.20 0.04 -0.37 -0.12 7 1 -0.13 0.03 -0.12 -0.13 -0.10 0.28 -0.49 -0.08 0.12 8 1 0.10 -0.05 0.19 -0.32 0.12 -0.25 0.07 0.18 0.04 9 1 -0.09 0.13 -0.03 -0.15 -0.20 -0.06 0.11 -0.32 -0.08 10 1 0.00 0.04 0.05 -0.04 -0.03 -0.16 0.38 0.08 -0.28 11 1 -0.04 -0.12 -0.12 0.16 0.10 -0.03 0.00 -0.07 0.03 12 1 -0.01 0.03 -0.21 0.19 0.05 0.04 0.03 -0.10 0.04 13 1 -0.11 0.19 0.51 0.09 -0.13 0.10 0.07 0.15 -0.06 14 1 -0.12 0.12 -0.34 0.34 -0.02 0.10 -0.19 0.03 -0.03 15 1 0.36 -0.43 0.11 0.36 0.01 0.07 -0.13 0.06 -0.03 7 8 9 A A A Frequencies -- 642.9539 750.0128 877.2291 Red. masses -- 1.5080 1.1052 1.2685 Frc consts -- 0.3673 0.3663 0.5751 IR Inten -- 17.7138 5.3692 0.4141 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.00 -0.01 -0.01 -0.01 -0.05 0.03 0.03 2 6 0.04 -0.05 0.05 0.01 -0.04 -0.07 -0.01 0.05 -0.01 3 6 -0.00 -0.00 -0.01 0.02 -0.02 -0.03 0.05 -0.09 -0.06 4 6 -0.09 0.04 -0.15 0.01 0.00 0.03 0.02 0.01 0.02 5 6 -0.03 0.00 0.04 -0.01 0.01 0.00 0.01 0.03 0.01 6 1 0.14 -0.22 0.66 -0.00 -0.02 -0.08 0.09 -0.14 -0.16 7 1 -0.13 0.17 -0.36 -0.06 -0.01 0.03 -0.23 0.00 0.08 8 1 -0.01 -0.13 0.27 -0.03 0.02 0.01 -0.17 0.01 0.06 9 1 0.19 0.23 0.05 -0.11 0.32 -0.04 0.01 0.33 -0.03 10 1 -0.04 -0.08 0.20 0.07 -0.14 0.30 0.00 -0.24 0.33 11 1 0.06 -0.03 0.05 0.01 0.54 -0.03 -0.26 -0.04 -0.07 12 1 0.08 -0.06 0.07 -0.10 -0.22 0.47 0.34 0.07 -0.04 13 1 0.11 0.06 -0.04 -0.02 0.06 0.09 -0.13 -0.21 -0.10 14 1 0.03 0.02 -0.02 -0.24 -0.07 0.16 0.38 0.08 -0.13 15 1 -0.01 0.02 -0.02 0.19 0.20 0.05 -0.24 -0.26 -0.03 10 11 12 A A A Frequencies -- 887.9792 940.7423 949.4462 Red. masses -- 1.6735 1.3432 2.1393 Frc consts -- 0.7775 0.7004 1.1362 IR Inten -- 12.9500 73.4976 1.1773 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.06 0.01 -0.00 0.01 -0.13 -0.02 -0.00 2 6 0.01 -0.08 0.06 -0.00 -0.00 0.00 0.07 0.07 -0.04 3 6 0.01 0.11 -0.13 0.00 0.01 -0.01 0.21 0.05 -0.01 4 6 -0.02 -0.06 0.05 0.01 -0.02 0.05 -0.07 -0.07 0.01 5 6 -0.04 -0.02 0.02 -0.05 0.06 -0.15 -0.13 -0.05 0.02 6 1 -0.21 0.25 -0.15 0.17 -0.22 0.55 -0.38 0.41 0.26 7 1 0.13 -0.01 0.01 0.22 -0.27 0.67 0.36 -0.02 -0.08 8 1 -0.01 -0.03 -0.04 0.02 -0.02 0.05 0.09 -0.08 -0.03 9 1 -0.08 0.30 -0.13 -0.04 0.03 -0.02 0.28 0.07 0.01 10 1 -0.04 0.04 0.06 -0.00 -0.00 0.01 0.34 0.05 0.02 11 1 -0.32 -0.08 -0.01 -0.04 0.00 -0.01 0.10 0.08 -0.03 12 1 -0.02 -0.06 0.01 0.00 -0.01 0.01 0.13 0.07 -0.03 13 1 0.48 0.29 -0.22 0.05 0.02 -0.02 -0.27 -0.17 0.06 14 1 -0.08 0.07 -0.18 -0.00 0.01 -0.02 -0.01 -0.04 0.04 15 1 -0.38 -0.05 -0.06 -0.05 -0.01 -0.01 -0.03 -0.08 0.02 13 14 15 A A A Frequencies -- 1024.3108 1032.6839 1048.7454 Red. masses -- 1.2032 1.6259 1.7340 Frc consts -- 0.7438 1.0216 1.1237 IR Inten -- 10.2253 9.4718 13.0969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 -0.09 -0.09 0.03 -0.09 -0.02 0.04 2 6 0.04 0.05 0.02 0.16 0.05 0.01 0.15 -0.04 0.00 3 6 0.04 0.01 -0.03 -0.03 0.04 -0.04 -0.14 0.04 -0.01 4 6 -0.04 -0.03 -0.05 0.01 -0.05 0.06 0.01 0.08 -0.06 5 6 0.02 0.04 0.03 0.02 0.03 -0.01 0.02 -0.03 -0.00 6 1 0.02 -0.04 -0.36 0.18 -0.22 0.18 -0.08 0.13 -0.13 7 1 -0.16 -0.09 0.35 -0.24 0.12 -0.22 0.22 -0.08 0.12 8 1 -0.15 -0.24 0.53 -0.33 0.20 -0.52 0.40 -0.10 0.34 9 1 0.27 0.11 0.03 -0.08 0.05 -0.04 -0.40 -0.02 -0.08 10 1 -0.28 0.01 -0.05 -0.24 0.04 -0.05 -0.00 0.06 -0.07 11 1 0.18 -0.07 0.04 0.25 -0.01 0.03 0.18 0.08 0.02 12 1 -0.13 0.10 -0.13 0.11 0.07 -0.05 0.44 -0.10 0.18 13 1 0.03 0.08 0.05 0.02 0.05 0.01 -0.12 -0.13 -0.03 14 1 -0.25 -0.07 0.06 -0.29 -0.09 0.02 0.06 -0.01 -0.02 15 1 0.02 0.09 0.01 -0.18 -0.01 0.01 -0.16 -0.16 0.01 16 17 18 A A A Frequencies -- 1111.7905 1194.7095 1266.7068 Red. masses -- 1.9603 1.9769 1.3157 Frc consts -- 1.4276 1.6625 1.2438 IR Inten -- 0.8432 0.5104 0.2250 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.10 -0.02 0.07 0.05 0.01 -0.04 -0.08 2 6 0.02 0.13 -0.13 0.02 -0.10 -0.08 -0.01 0.05 0.09 3 6 0.04 -0.09 0.13 0.03 0.15 0.08 0.02 0.03 0.00 4 6 -0.02 0.04 -0.07 -0.08 -0.14 -0.04 -0.05 -0.05 -0.03 5 6 0.01 -0.01 0.01 0.06 0.06 0.01 0.03 0.02 -0.00 6 1 0.03 -0.03 0.06 0.19 -0.21 -0.14 0.10 -0.11 -0.06 7 1 0.01 0.01 -0.05 -0.28 0.03 0.09 -0.07 0.01 0.02 8 1 0.08 -0.05 0.12 -0.32 -0.15 0.05 -0.04 -0.07 0.03 9 1 -0.28 -0.21 0.04 0.00 -0.20 0.04 -0.47 0.02 -0.11 10 1 0.15 -0.03 -0.03 0.29 0.27 -0.22 0.54 0.02 0.09 11 1 -0.28 0.24 -0.19 0.00 0.23 -0.06 -0.29 -0.18 0.02 12 1 -0.15 0.09 -0.03 -0.01 -0.21 0.22 0.32 0.12 -0.08 13 1 0.39 0.22 -0.16 -0.06 -0.14 -0.11 -0.04 0.09 0.14 14 1 -0.26 0.02 -0.17 0.30 0.11 -0.09 -0.17 -0.11 0.13 15 1 -0.46 -0.02 -0.02 -0.12 -0.20 0.01 0.19 0.18 -0.02 19 20 21 A A A Frequencies -- 1300.1832 1320.2134 1329.7923 Red. masses -- 1.3023 1.1478 1.2010 Frc consts -- 1.2971 1.1787 1.2513 IR Inten -- 3.0355 1.0092 0.2561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.03 0.00 0.01 0.04 -0.01 0.03 0.02 2 6 -0.06 0.04 -0.04 -0.03 0.02 0.01 0.01 0.00 0.02 3 6 -0.11 0.00 -0.03 -0.02 -0.01 -0.04 0.03 -0.03 -0.03 4 6 -0.01 -0.04 0.02 -0.02 0.04 0.02 -0.01 -0.06 -0.04 5 6 0.00 0.04 0.01 0.03 -0.05 -0.03 -0.02 0.07 0.04 6 1 0.03 -0.03 -0.07 0.05 -0.08 -0.06 -0.01 0.04 0.03 7 1 -0.10 0.02 0.07 0.28 -0.04 -0.10 -0.33 0.05 0.12 8 1 0.33 -0.01 -0.13 -0.40 0.02 0.16 0.58 -0.06 -0.20 9 1 0.58 -0.07 0.13 -0.14 0.08 -0.06 -0.31 0.08 -0.11 10 1 0.41 -0.04 0.13 0.44 -0.06 0.15 0.08 -0.08 0.08 11 1 0.24 0.02 0.02 0.56 -0.06 0.13 0.33 -0.06 0.09 12 1 0.39 0.01 0.06 -0.27 0.05 -0.09 -0.43 0.04 -0.10 13 1 0.15 0.09 -0.03 0.06 0.01 -0.04 -0.02 -0.03 -0.02 14 1 -0.09 -0.00 -0.07 0.07 0.05 -0.07 0.09 0.04 -0.02 15 1 -0.07 0.08 0.00 -0.11 -0.04 0.01 -0.06 -0.07 0.01 22 23 24 A A A Frequencies -- 1376.5783 1406.2753 1451.7578 Red. masses -- 1.4634 1.2312 1.1732 Frc consts -- 1.6339 1.4346 1.4568 IR Inten -- 1.5748 2.0443 1.4124 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.13 -0.06 0.02 -0.00 0.00 0.00 2 6 -0.16 -0.00 -0.03 0.01 0.01 -0.00 -0.00 0.00 -0.01 3 6 0.11 0.01 0.02 0.01 -0.00 0.00 0.04 -0.03 0.01 4 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.10 0.00 0.04 5 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 0.02 6 1 -0.04 0.07 0.07 -0.01 0.01 0.01 0.27 -0.51 -0.29 7 1 -0.09 0.00 0.01 -0.02 -0.00 0.00 0.52 0.07 -0.15 8 1 -0.05 -0.01 0.00 -0.00 -0.00 0.00 0.29 0.03 -0.10 9 1 -0.33 0.08 -0.08 -0.02 -0.02 -0.00 0.03 0.27 0.02 10 1 -0.36 0.06 -0.16 -0.03 -0.01 0.01 -0.10 0.08 -0.25 11 1 0.50 -0.05 0.11 -0.01 -0.01 -0.01 -0.01 -0.08 -0.01 12 1 0.57 -0.05 0.15 -0.01 0.00 0.01 -0.01 -0.03 0.08 13 1 0.09 0.04 -0.01 0.36 0.39 -0.21 0.00 -0.01 -0.02 14 1 -0.05 0.03 -0.10 0.55 0.02 -0.16 0.01 0.01 -0.02 15 1 -0.06 0.10 -0.00 0.50 0.23 0.17 0.03 0.01 0.01 25 26 27 A A A Frequencies -- 1472.0248 1484.2093 1488.0830 Red. masses -- 1.0974 1.0612 1.0400 Frc consts -- 1.4010 1.3773 1.3569 IR Inten -- 5.8321 1.0735 9.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.03 0.02 0.01 -0.03 -0.04 2 6 0.02 0.04 -0.02 0.02 0.02 -0.01 0.00 -0.02 -0.02 3 6 -0.04 -0.05 0.03 0.02 0.04 -0.02 0.00 0.00 0.00 4 6 0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 6 1 -0.09 0.17 0.11 0.03 -0.07 -0.05 0.01 -0.02 -0.01 7 1 -0.18 -0.02 0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 8 1 -0.08 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 -0.00 9 1 0.05 0.49 0.07 -0.02 -0.34 -0.05 0.02 -0.01 0.00 10 1 0.20 0.15 -0.45 -0.11 -0.10 0.32 -0.03 0.00 -0.01 11 1 -0.05 -0.40 -0.04 -0.05 -0.27 -0.03 0.03 0.06 -0.01 12 1 -0.13 -0.12 0.36 -0.10 -0.09 0.25 -0.02 -0.02 -0.02 13 1 -0.07 -0.05 0.06 -0.20 -0.20 0.12 -0.09 0.39 0.58 14 1 0.02 0.05 -0.14 0.01 0.17 -0.46 0.44 -0.11 0.21 15 1 -0.04 0.17 -0.00 -0.08 0.49 0.01 -0.45 0.16 -0.13 28 29 30 A A A Frequencies -- 1501.8719 1690.4580 2990.9697 Red. masses -- 1.0901 4.4520 1.0635 Frc consts -- 1.4487 7.4957 5.6055 IR Inten -- 13.9186 31.2564 27.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.06 0.04 -0.01 0.00 0.00 -0.00 -0.01 0.01 3 6 -0.02 -0.03 0.01 -0.06 0.00 0.02 0.02 0.03 -0.06 4 6 0.01 -0.00 0.00 0.36 -0.11 -0.17 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.30 0.14 0.15 0.00 -0.00 -0.00 6 1 -0.01 0.02 0.01 -0.06 -0.41 -0.15 -0.01 -0.01 -0.00 7 1 -0.03 -0.00 0.00 0.44 0.24 -0.04 0.00 0.01 0.00 8 1 0.00 0.00 -0.01 -0.38 -0.18 0.05 0.00 -0.01 -0.01 9 1 0.01 0.24 0.03 -0.12 -0.02 -0.00 -0.20 -0.05 0.88 10 1 0.07 0.07 -0.22 0.18 0.03 -0.03 0.02 -0.34 -0.15 11 1 -0.03 0.50 0.05 0.03 -0.01 0.01 0.04 0.01 -0.18 12 1 0.06 0.15 -0.48 0.02 0.00 0.01 -0.00 0.06 0.03 13 1 -0.14 -0.17 0.07 0.01 -0.00 -0.01 0.03 -0.02 0.02 14 1 0.01 0.13 -0.38 -0.01 0.00 -0.00 -0.00 0.03 0.01 15 1 -0.03 0.39 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.02 31 32 33 A A A Frequencies -- 3010.1978 3015.7926 3027.3242 Red. masses -- 1.0608 1.0356 1.0947 Frc consts -- 5.6634 5.5494 5.9111 IR Inten -- 56.4781 54.0661 13.0788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.04 0.03 -0.01 -0.00 -0.01 -0.01 2 6 -0.01 -0.06 0.02 -0.00 0.00 0.00 -0.01 0.03 0.06 3 6 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.05 -0.03 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 8 1 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.05 -0.02 9 1 0.04 0.01 -0.17 -0.01 -0.00 0.06 -0.04 -0.02 0.16 10 1 0.00 -0.01 -0.00 0.00 0.02 0.01 -0.03 0.62 0.24 11 1 0.12 0.01 -0.57 0.00 0.00 -0.01 0.12 0.03 -0.57 12 1 -0.02 0.73 0.28 0.00 -0.04 -0.02 0.00 -0.36 -0.12 13 1 0.04 -0.03 0.03 -0.35 0.27 -0.24 0.03 -0.03 0.02 14 1 -0.00 -0.07 -0.03 0.00 -0.56 -0.22 0.00 0.15 0.05 15 1 -0.01 0.00 0.04 -0.13 -0.02 0.60 -0.02 -0.01 0.09 34 35 36 A A A Frequencies -- 3046.3070 3073.8211 3079.1511 Red. masses -- 1.1021 1.1030 1.1011 Frc consts -- 6.0259 6.1402 6.1509 IR Inten -- 42.8841 103.6679 63.0263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.03 0.01 -0.05 -0.07 -0.04 0.06 -0.05 2 6 0.01 -0.03 -0.05 0.00 -0.02 -0.03 0.00 0.01 -0.01 3 6 0.01 -0.05 -0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.08 -0.03 -0.00 -0.02 -0.01 0.00 0.01 0.00 9 1 -0.07 -0.03 0.31 -0.01 -0.01 0.06 -0.00 -0.00 0.01 10 1 -0.03 0.59 0.23 -0.01 0.09 0.03 0.00 0.00 0.00 11 1 -0.09 -0.03 0.44 -0.05 -0.01 0.25 -0.02 -0.00 0.09 12 1 -0.01 0.39 0.14 -0.00 0.23 0.08 0.00 -0.06 -0.02 13 1 -0.00 0.01 0.01 -0.02 0.01 -0.03 0.61 -0.45 0.40 14 1 0.00 -0.21 -0.08 0.01 0.63 0.23 -0.01 -0.29 -0.13 15 1 0.05 0.01 -0.24 -0.15 -0.03 0.62 -0.10 0.00 0.36 37 38 39 A A A Frequencies -- 3108.1258 3119.2547 3199.5094 Red. masses -- 1.0798 1.0683 1.1154 Frc consts -- 6.1458 6.1242 6.7273 IR Inten -- 44.8109 7.1186 26.1354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.07 -0.03 -0.01 0.03 0.01 -0.00 -0.01 -0.00 5 6 0.02 -0.00 -0.01 0.04 -0.04 -0.03 -0.06 -0.08 -0.01 6 1 -0.26 -0.16 0.02 -0.46 -0.28 0.03 0.68 0.38 -0.06 7 1 0.01 0.20 0.08 0.03 0.71 0.28 0.01 0.56 0.23 8 1 0.07 0.85 0.33 -0.02 -0.32 -0.12 0.01 0.11 0.04 9 1 -0.01 -0.00 0.04 0.01 0.00 -0.02 -0.00 0.00 0.00 10 1 -0.00 0.08 0.03 0.00 -0.01 -0.01 0.00 0.01 0.00 11 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 13 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 368.000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 97.814199 855.566716 869.596135 X 0.999989 0.002719 -0.003745 Y -0.002171 0.990263 0.139192 Z 0.004087 -0.139183 0.990258 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.88549 0.10124 0.09960 Rotational constants (GHZ): 18.45071 2.10941 2.07538 Zero-point vibrational energy 357138.7 (Joules/Mol) 85.35819 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.31 144.82 331.21 353.76 551.06 (Kelvin) 627.22 925.07 1079.10 1262.14 1277.60 1353.52 1366.04 1473.75 1485.80 1508.91 1599.62 1718.92 1822.51 1870.67 1899.49 1913.27 1980.59 2023.32 2088.76 2117.92 2135.45 2141.02 2160.86 2432.19 4303.34 4331.00 4339.05 4355.64 4382.96 4422.54 4430.21 4471.90 4487.91 4603.38 Zero-point correction= 0.136027 (Hartree/Particle) Thermal correction to Energy= 0.145415 Thermal correction to Enthalpy= 0.146580 Thermal correction to Gibbs Free Energy= 0.097089 Sum of electronic and zero-point Energies= -196.464382 Sum of electronic and thermal Energies= -196.454994 Sum of electronic and thermal Enthalpies= -196.453828 Sum of electronic and thermal Free Energies= -196.503320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.249 27.687 84.393 Electronic 0.000 0.000 0.000 Translational 1.097 2.981 39.704 Rotational 1.097 2.981 26.417 Vibrational 89.055 21.725 18.272 Vibration 1 0.740 1.965 3.987 Vibration 2 0.741 1.962 3.853 Vibration 3 0.780 1.858 2.262 Vibration 4 0.787 1.841 2.140 Vibration 5 0.863 1.654 1.361 Vibration 6 0.900 1.569 1.152 Vibration 7 1.081 1.204 0.608 Vibration 8 1.193 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.658885D-36 -36.181190 -83.310269 Total V=0 0.324180D+15 14.510786 33.412320 Vib (Bot) 0.127496D-48 -48.894503 -112.583754 Vib (Bot) 1 0.270440D+01 0.432071 0.994880 Vib (Bot) 2 0.252482D+01 0.402230 0.926168 Vib (Bot) 3 0.107446D+01 0.031189 0.071816 Vib (Bot) 4 0.100126D+01 0.000548 0.001261 Vib (Bot) 5 0.609267D+00 -0.215193 -0.495499 Vib (Bot) 6 0.521290D+00 -0.282921 -0.651449 Vib (Bot) 7 0.309605D+00 -0.509191 -1.172457 Vib (Bot) 8 0.243795D+00 -0.612975 -1.411426 Vib (V=0) 0.627297D+02 1.797473 4.138835 Vib (V=0) 1 0.325023D+01 0.511914 1.178726 Vib (V=0) 2 0.307385D+01 0.487682 1.122930 Vib (V=0) 3 0.168510D+01 0.226625 0.521824 Vib (V=0) 4 0.161916D+01 0.209290 0.481909 Vib (V=0) 5 0.128817D+01 0.109972 0.253220 Vib (V=0) 6 0.122232D+01 0.087184 0.200749 Vib (V=0) 7 0.108809D+01 0.036667 0.084428 Vib (V=0) 8 0.105627D+01 0.023775 0.054744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.390266D+08 7.591361 17.479755 Rotational 0.132419D+06 5.121952 11.793730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016225 -0.000001982 -0.000272687 2 6 -0.000165975 -0.000005254 0.000176180 3 6 0.000222542 0.000060144 -0.000023882 4 6 0.000009339 0.000000091 0.000029213 5 6 0.000028308 0.000073846 0.000057216 6 1 -0.000030245 -0.000049046 -0.000025162 7 1 -0.000025919 -0.000052130 -0.000044175 8 1 0.000026940 0.000029389 -0.000010982 9 1 -0.000054687 -0.000038255 0.000024935 10 1 -0.000073747 -0.000036139 0.000049899 11 1 0.000001622 0.000012024 -0.000015337 12 1 0.000062779 0.000025344 -0.000017919 13 1 0.000004015 0.000002088 0.000011537 14 1 -0.000014674 -0.000018060 0.000046953 15 1 -0.000006523 -0.000002060 0.000014212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272687 RMS 0.000071674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199252 RMS 0.000037571 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 --- 0.00195 0.00227 0.00273 0.01914 0.03105 Eigenvalues --- 0.03437 0.03836 0.03853 0.04108 0.04297 Eigenvalues --- 0.04496 0.04509 0.07012 0.07728 0.09808 Eigenvalues --- 0.10438 0.11227 0.11992 0.12103 0.13241 Eigenvalues --- 0.13433 0.15679 0.16004 0.17375 0.21525 Eigenvalues --- 0.26851 0.28894 0.30560 0.31988 0.32164 Eigenvalues --- 0.32770 0.32968 0.33015 0.33387 0.34056 Eigenvalues --- 0.34369 0.35108 0.35558 0.61305 Angle between quadratic step and forces= 71.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00119268 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88853 0.00020 0.00000 0.00083 0.00083 2.88937 R2 2.06467 -0.00001 0.00000 -0.00004 -0.00004 2.06463 R3 2.06678 -0.00004 0.00000 -0.00014 -0.00014 2.06664 R4 2.06675 -0.00001 0.00000 -0.00006 -0.00006 2.06669 R5 2.90511 0.00012 0.00000 0.00060 0.00060 2.90571 R6 2.06894 0.00000 0.00000 -0.00004 -0.00004 2.06890 R7 2.06992 -0.00006 0.00000 -0.00021 -0.00021 2.06970 R8 2.83513 0.00001 0.00000 0.00001 0.00001 2.83515 R9 2.07434 -0.00001 0.00000 -0.00007 -0.00007 2.07427 R10 2.06911 -0.00008 0.00000 -0.00029 -0.00029 2.06882 R11 2.51293 -0.00004 0.00000 -0.00001 -0.00001 2.51291 R12 2.05822 -0.00004 0.00000 -0.00011 -0.00011 2.05811 R13 2.04859 -0.00002 0.00000 -0.00008 -0.00008 2.04851 R14 2.05205 -0.00004 0.00000 -0.00012 -0.00012 2.05193 A1 1.94185 -0.00000 0.00000 -0.00015 -0.00015 1.94170 A2 1.94022 -0.00005 0.00000 -0.00045 -0.00045 1.93977 A3 1.93942 -0.00001 0.00000 -0.00011 -0.00011 1.93931 A4 1.88013 0.00002 0.00000 0.00021 0.00021 1.88034 A5 1.88079 0.00001 0.00000 0.00021 0.00021 1.88101 A6 1.87861 0.00003 0.00000 0.00034 0.00034 1.87895 A7 1.96925 0.00000 0.00000 -0.00022 -0.00022 1.96902 A8 1.91538 -0.00001 0.00000 -0.00008 -0.00008 1.91530 A9 1.91304 0.00001 0.00000 0.00000 0.00000 1.91305 A10 1.90218 0.00001 0.00000 0.00015 0.00015 1.90233 A11 1.90514 -0.00002 0.00000 -0.00028 -0.00028 1.90486 A12 1.85532 0.00001 0.00000 0.00048 0.00048 1.85580 A13 1.97441 0.00003 0.00000 -0.00015 -0.00015 1.97426 A14 1.89046 -0.00003 0.00000 -0.00042 -0.00042 1.89004 A15 1.91514 -0.00002 0.00000 -0.00016 -0.00016 1.91498 A16 1.90285 -0.00001 0.00000 -0.00010 -0.00010 1.90275 A17 1.91511 -0.00001 0.00000 -0.00001 -0.00001 1.91510 A18 1.86231 0.00004 0.00000 0.00090 0.00090 1.86320 A19 2.18990 0.00002 0.00000 0.00006 0.00006 2.18996 A20 2.02034 -0.00000 0.00000 0.00000 0.00000 2.02034 A21 2.07290 -0.00001 0.00000 -0.00007 -0.00007 2.07283 A22 2.12307 -0.00004 0.00000 -0.00039 -0.00039 2.12268 A23 2.12102 -0.00004 0.00000 -0.00040 -0.00040 2.12062 A24 2.03909 0.00008 0.00000 0.00079 0.00079 2.03988 D1 -3.13826 -0.00001 0.00000 0.00048 0.00048 -3.13778 D2 -1.01340 0.00000 0.00000 0.00046 0.00046 -1.01295 D3 1.01797 0.00002 0.00000 0.00099 0.00099 1.01896 D4 -1.04278 -0.00001 0.00000 0.00033 0.00033 -1.04245 D5 1.08208 -0.00000 0.00000 0.00031 0.00031 1.08238 D6 3.11345 0.00001 0.00000 0.00084 0.00084 3.11429 D7 1.04915 -0.00001 0.00000 0.00038 0.00038 1.04954 D8 -3.10918 -0.00000 0.00000 0.00036 0.00036 -3.10882 D9 -1.07781 0.00001 0.00000 0.00089 0.00089 -1.07692 D10 -3.10159 0.00000 0.00000 0.00035 0.00035 -3.10124 D11 -0.99008 -0.00001 0.00000 -0.00017 -0.00017 -0.99025 D12 1.03668 0.00001 0.00000 0.00058 0.00058 1.03726 D13 1.04931 0.00001 0.00000 0.00050 0.00050 1.04980 D14 -3.12237 -0.00001 0.00000 -0.00002 -0.00002 -3.12239 D15 -1.09561 0.00002 0.00000 0.00073 0.00073 -1.09488 D16 -0.97017 -0.00000 0.00000 -0.00000 -0.00000 -0.97018 D17 1.14134 -0.00002 0.00000 -0.00052 -0.00052 1.14082 D18 -3.11509 0.00001 0.00000 0.00023 0.00023 -3.11486 D19 -2.09378 -0.00000 0.00000 0.00245 0.00245 -2.09132 D20 1.03699 -0.00000 0.00000 0.00231 0.00231 1.03930 D21 2.08493 0.00003 0.00000 0.00315 0.00315 2.08808 D22 -1.06749 0.00003 0.00000 0.00301 0.00301 -1.06449 D23 0.05115 -0.00001 0.00000 0.00213 0.00213 0.05329 D24 -3.10127 -0.00001 0.00000 0.00199 0.00199 -3.09928 D25 3.13561 -0.00000 0.00000 -0.00023 -0.00023 3.13538 D26 -0.00867 -0.00000 0.00000 -0.00035 -0.00035 -0.00902 D27 0.00514 -0.00000 0.00000 -0.00008 -0.00008 0.00506 D28 -3.13914 -0.00000 0.00000 -0.00020 -0.00020 -3.13934 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004682 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-3.332325D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.529 -DE/DX = 0.0002 ! ! R2 R(1,13) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5376 -DE/DX = 0.0001 ! ! R6 R(2,11) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0952 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0977 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0948 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.3298 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R13 R(5,6) 1.084 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.2511 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.1406 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.1143 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.7353 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.7738 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.656 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8166 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.7386 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.6095 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.9955 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.1402 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.3295 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.117 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.2915 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.7202 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.0194 -DE/DX = 0.0 ! ! A17 A(4,3,10) 109.7274 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.7537 -DE/DX = 0.0 ! ! A19 A(3,4,5) 125.4756 -DE/DX = 0.0 ! ! A20 A(3,4,8) 115.7569 -DE/DX = 0.0 ! ! A21 A(5,4,8) 118.7647 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6208 -DE/DX = 0.0 ! ! A23 A(4,5,7) 121.5026 -DE/DX = 0.0 ! ! A24 A(6,5,7) 116.8764 -DE/DX = 0.0001 ! ! D1 D(13,1,2,3) -179.7814 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -58.0376 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 58.3818 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -59.7278 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 62.0161 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 178.4354 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 60.1339 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.1222 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -61.7028 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.6881 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -56.737 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 59.4307 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 60.1493 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -178.8995 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -62.7319 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -55.5869 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 65.3642 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) -178.4681 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -119.824 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 59.5473 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) 119.6381 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -60.9906 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) 3.0532 -DE/DX = 0.0 ! ! D24 D(10,3,4,8) -177.5755 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 179.6438 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) -0.5168 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 0.2898 -DE/DX = 0.0 ! ! D28 D(8,4,5,7) -179.8708 -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 0.235270D+00 0.597997D+00 0.199470D+01 x -0.924212D-01 -0.234911D+00 -0.783580D+00 y -0.970205D-01 -0.246602D+00 -0.822574D+00 z -0.193384D+00 -0.491533D+00 -0.163958D+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 0.822761D+02 0.121921D+02 0.135655D+02 aniso 0.288283D+02 0.427191D+01 0.475314D+01 xx 0.761346D+02 0.112820D+02 0.125529D+02 yx 0.665595D+01 0.986310D+00 0.109742D+01 yy 0.786687D+02 0.116575D+02 0.129707D+02 zx 0.862236D+01 0.127770D+01 0.142164D+01 zy 0.924622D+01 0.137015D+01 0.152450D+01 zz 0.920248D+02 0.136367D+02 0.151728D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00044247 0.00321111 0.00066001 6 -1.13590983 1.18844344 -2.37579706 6 0.87100933 1.88966619 -4.35574827 6 -0.22024211 3.14819904 -6.64992540 6 -0.05237986 2.28658187 -9.00454467 1 -0.89674206 3.28945676 -10.57871685 1 0.94212610 0.54567902 -9.44171914 1 -1.24201147 4.90172382 -6.30726795 1 2.24148191 3.17005886 -3.46958596 1 1.91765129 0.19615811 -4.91948825 1 -2.49414642 -0.11906339 -3.22793527 1 -2.20559297 2.88463504 -1.86270812 1 -1.46649244 -0.48135885 1.37039273 1 1.03624191 -1.72740191 -0.45066762 1 1.31961256 1.30029837 0.92196511 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.235270D+00 0.597997D+00 0.199470D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.235270D+00 0.597997D+00 0.199470D+01 Dipole polarizability, Alpha (dipole orientation). 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IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 16 minutes 18.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 2.3 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 08:49:45 2025.