Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/528098/Gau-25262.inp" -scrdir="/scratch/webmo-13362/528098/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25263. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 2-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; -------------------- C4H8O2 ethyl acetate -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 O 7 B11 8 A10 9 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.51403 B2 1.0852 B3 1.08409 B4 1.08409 B5 1.42409 B6 1.32557 B7 1.50464 B8 1.07976 B9 1.08391 B10 1.08391 B11 1.18843 B12 1.08146 B13 1.08146 A1 109.89865 A2 110.79157 A3 110.79157 A4 107.4502 A5 117.46564 A6 111.4351 A7 109.5989 A8 109.73466 A9 109.73466 A10 125.00122 A11 111.70703 A12 111.70703 D1 119.83068 D2 -119.83068 D3 180. D4 180. D5 -90. D6 180. D7 -59.03474 D8 59.03474 D9 0. D10 60.4872 D11 -60.4872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 estimate D2E/DX2 ! ! R2 R(1,6) 1.4241 estimate D2E/DX2 ! ! R3 R(1,13) 1.0815 estimate D2E/DX2 ! ! R4 R(1,14) 1.0815 estimate D2E/DX2 ! ! R5 R(2,3) 1.0852 estimate D2E/DX2 ! ! R6 R(2,4) 1.0841 estimate D2E/DX2 ! ! R7 R(2,5) 1.0841 estimate D2E/DX2 ! ! R8 R(6,7) 1.3256 estimate D2E/DX2 ! ! R9 R(7,8) 1.5046 estimate D2E/DX2 ! ! R10 R(7,12) 1.1884 estimate D2E/DX2 ! ! R11 R(8,9) 1.0798 estimate D2E/DX2 ! ! R12 R(8,10) 1.0839 estimate D2E/DX2 ! ! R13 R(8,11) 1.0839 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.4502 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.707 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.707 estimate D2E/DX2 ! ! A4 A(6,1,13) 109.0085 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.0085 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.9059 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8987 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.7916 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.7916 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.4491 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.4491 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.3886 estimate D2E/DX2 ! ! A13 A(1,6,7) 117.4656 estimate D2E/DX2 ! ! A14 A(6,7,8) 111.4351 estimate D2E/DX2 ! ! A15 A(6,7,12) 123.5637 estimate D2E/DX2 ! ! A16 A(8,7,12) 125.0012 estimate D2E/DX2 ! ! A17 A(7,8,9) 109.5989 estimate D2E/DX2 ! ! A18 A(7,8,10) 109.7347 estimate D2E/DX2 ! ! A19 A(7,8,11) 109.7347 estimate D2E/DX2 ! ! A20 A(9,8,10) 110.0583 estimate D2E/DX2 ! ! A21 A(9,8,11) 110.0583 estimate D2E/DX2 ! ! A22 A(10,8,11) 107.6303 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.1693 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.1693 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 60.4872 estimate D2E/DX2 ! ! D5 D(13,1,2,4) -179.6821 estimate D2E/DX2 ! ! D6 D(13,1,2,5) -59.3435 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.4872 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.3435 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.6821 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(13,1,6,7) -58.7781 estimate D2E/DX2 ! ! D12 D(14,1,6,7) 58.7781 estimate D2E/DX2 ! ! D13 D(1,6,7,8) -90.0 estimate D2E/DX2 ! ! D14 D(1,6,7,12) 90.0 estimate D2E/DX2 ! ! D15 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,8,10) -59.0347 estimate D2E/DX2 ! ! D17 D(6,7,8,11) 59.0347 estimate D2E/DX2 ! ! D18 D(12,7,8,9) 0.0 estimate D2E/DX2 ! ! D19 D(12,7,8,10) 120.9653 estimate D2E/DX2 ! ! D20 D(12,7,8,11) -120.9653 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= 65 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.514034 3 1 0 1.020409 0.000000 1.883390 4 1 0 -0.504149 0.879202 1.898853 5 1 0 -0.504149 -0.879202 1.898853 6 8 0 -1.358547 -0.000000 -0.427050 7 6 0 -1.589081 -0.000000 -1.732417 8 6 0 -1.684710 1.400565 -2.273903 9 1 0 -1.872399 1.365967 -3.336667 10 1 0 -2.484501 1.933083 -1.772291 11 1 0 -0.761484 1.933083 -2.076584 12 8 0 -1.703349 -0.990285 -2.379444 13 1 0 0.494969 -0.874399 -0.399990 14 1 0 0.494969 0.874399 -0.399990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514034 0.000000 3 H 2.142054 1.085200 0.000000 4 H 2.152395 1.084088 1.759975 0.000000 5 H 2.152395 1.084088 1.759975 1.758404 0.000000 6 O 1.424086 2.369274 3.316258 2.629223 2.629223 7 C 2.350840 3.614502 4.459092 3.890526 3.890526 8 C 3.157605 4.375877 5.153867 4.367772 4.899281 9 H 4.062646 5.375969 6.122353 5.433204 5.858631 10 H 3.612557 4.550768 5.420813 4.302296 5.030709 11 H 2.937494 4.148399 4.753247 4.120799 4.876399 12 O 3.089307 4.363627 5.154734 4.820465 4.444575 13 H 1.081462 2.161726 2.500897 3.059090 2.506579 14 H 1.081462 2.161726 2.500897 2.506579 3.059090 6 7 8 9 10 6 O 0.000000 7 C 1.325568 0.000000 8 C 2.340691 1.504638 0.000000 9 H 3.255116 2.125971 1.079764 0.000000 10 H 2.610413 2.130769 1.083908 1.773009 0.000000 11 H 2.610413 2.130769 1.083908 1.773009 1.749680 12 O 2.216167 1.188430 2.393251 2.548878 3.086247 13 H 2.049592 2.623585 3.665789 4.387225 4.317685 14 H 2.049592 2.623585 2.922226 3.803964 3.446921 11 12 13 14 11 H 0.000000 12 O 3.086247 0.000000 13 H 3.503084 2.960451 0.000000 14 H 2.347436 3.496840 1.748798 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.195895 -0.018346 0.527922 2 6 0 -2.544596 0.094417 -0.150747 3 1 0 -3.329334 0.161152 0.595839 4 1 0 -2.588553 0.979806 -0.774768 5 1 0 -2.735922 -0.772411 -0.773042 6 8 0 -0.208750 -0.102377 -0.495066 7 6 0 1.057027 -0.208461 -0.116008 8 6 0 1.699470 1.143171 0.039856 9 1 0 2.727101 1.022326 0.348500 10 1 0 1.654451 1.680430 -0.900453 11 1 0 1.156013 1.724002 0.776162 12 8 0 1.601436 -1.247844 0.072850 13 1 0 -1.133920 -0.900432 1.150533 14 1 0 -0.987356 0.842213 1.148817 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8389883 2.1281084 1.8387678 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 245.7130678461 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.04D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.682462374 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16606 -19.13678 -10.31132 -10.25078 -10.18870 Alpha occ. eigenvalues -- -10.18571 -1.10452 -1.02326 -0.78542 -0.74229 Alpha occ. eigenvalues -- -0.65018 -0.57343 -0.50157 -0.48688 -0.47612 Alpha occ. eigenvalues -- -0.44411 -0.41834 -0.41367 -0.39820 -0.37989 Alpha occ. eigenvalues -- -0.37063 -0.33753 -0.28373 -0.26667 Alpha virt. eigenvalues -- 0.00213 0.08474 0.11205 0.13484 0.14623 Alpha virt. eigenvalues -- 0.15500 0.16235 0.17847 0.18664 0.20966 Alpha virt. eigenvalues -- 0.23369 0.23603 0.32960 0.36559 0.49646 Alpha virt. eigenvalues -- 0.51218 0.53154 0.54174 0.56570 0.58688 Alpha virt. eigenvalues -- 0.60667 0.60985 0.64110 0.68092 0.71454 Alpha virt. eigenvalues -- 0.74856 0.81139 0.83751 0.85526 0.87767 Alpha virt. eigenvalues -- 0.88600 0.90844 0.91410 0.93625 0.94262 Alpha virt. eigenvalues -- 0.98494 1.00805 1.03696 1.08107 1.11473 Alpha virt. eigenvalues -- 1.16215 1.19100 1.36600 1.37688 1.38016 Alpha virt. eigenvalues -- 1.45780 1.46895 1.60615 1.67461 1.73188 Alpha virt. eigenvalues -- 1.77537 1.78631 1.83437 1.86169 1.89740 Alpha virt. eigenvalues -- 1.90515 1.93399 1.97381 2.04090 2.07703 Alpha virt. eigenvalues -- 2.11556 2.16272 2.23752 2.24001 2.30665 Alpha virt. eigenvalues -- 2.34657 2.36015 2.41980 2.47225 2.60049 Alpha virt. eigenvalues -- 2.63764 2.82694 2.89668 2.95929 2.99421 Alpha virt. eigenvalues -- 3.11898 3.95450 4.12005 4.16436 4.23361 Alpha virt. eigenvalues -- 4.40410 4.48588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786313 0.393627 -0.028738 -0.031053 -0.030881 0.232411 2 C 0.393627 5.070811 0.360987 0.376816 0.379073 -0.049491 3 H -0.028738 0.360987 0.566839 -0.027444 -0.026578 0.003162 4 H -0.031053 0.376816 -0.027444 0.549406 -0.031061 0.001771 5 H -0.030881 0.379073 -0.026578 -0.031061 0.536443 0.001666 6 O 0.232411 -0.049491 0.003162 0.001771 0.001666 8.293982 7 C -0.014879 0.001807 -0.000031 -0.000086 0.000141 0.252540 8 C -0.003263 -0.000317 0.000023 -0.000005 0.000012 -0.127084 9 H -0.000001 0.000003 -0.000000 0.000001 -0.000000 0.004834 10 H 0.000001 -0.000019 -0.000000 0.000007 0.000003 0.003016 11 H 0.000163 -0.000066 -0.000003 0.000019 0.000002 0.000801 12 O -0.003059 -0.000048 0.000003 0.000004 -0.000014 -0.083917 13 H 0.372167 -0.037476 0.000221 0.005510 -0.006629 -0.043459 14 H 0.361667 -0.038226 0.000303 -0.007169 0.005662 -0.047740 7 8 9 10 11 12 1 C -0.014879 -0.003263 -0.000001 0.000001 0.000163 -0.003059 2 C 0.001807 -0.000317 0.000003 -0.000019 -0.000066 -0.000048 3 H -0.000031 0.000023 -0.000000 -0.000000 -0.000003 0.000003 4 H -0.000086 -0.000005 0.000001 0.000007 0.000019 0.000004 5 H 0.000141 0.000012 -0.000000 0.000003 0.000002 -0.000014 6 O 0.252540 -0.127084 0.004834 0.003016 0.000801 -0.083917 7 C 4.302909 0.343649 -0.022809 -0.020728 -0.020606 0.627731 8 C 0.343649 5.342717 0.348433 0.357503 0.354974 -0.097199 9 H -0.022809 0.348433 0.532095 -0.022121 -0.023618 0.005782 10 H -0.020728 0.357503 -0.022121 0.523137 -0.025119 0.001149 11 H -0.020606 0.354974 -0.023618 -0.025119 0.539624 0.001380 12 O 0.627731 -0.097199 0.005782 0.001149 0.001380 7.946885 13 H -0.001615 -0.000008 0.000064 0.000007 -0.000165 0.005924 14 H -0.002431 0.005786 -0.000439 0.000078 0.003854 -0.000683 13 14 1 C 0.372167 0.361667 2 C -0.037476 -0.038226 3 H 0.000221 0.000303 4 H 0.005510 -0.007169 5 H -0.006629 0.005662 6 O -0.043459 -0.047740 7 C -0.001615 -0.002431 8 C -0.000008 0.005786 9 H 0.000064 -0.000439 10 H 0.000007 0.000078 11 H -0.000165 0.003854 12 O 0.005924 -0.000683 13 H 0.604852 -0.057597 14 H -0.057597 0.642269 Mulliken charges: 1 1 C -0.034475 2 C -0.457479 3 H 0.151257 4 H 0.163284 5 H 0.172162 6 O -0.442491 7 C 0.554409 8 C -0.525221 9 H 0.177776 10 H 0.183088 11 H 0.168760 12 O -0.403939 13 H 0.158205 14 H 0.134666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258396 2 C 0.029223 6 O -0.442491 7 C 0.554409 8 C 0.004402 12 O -0.403939 Electronic spatial extent (au): = 694.5229 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7118 Y= 2.4758 Z= 0.8757 Tot= 3.1348 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5773 YY= -38.4631 ZZ= -35.6664 XY= 4.2629 XZ= -1.4215 YZ= 0.0182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9916 YY= -1.8942 ZZ= 0.9025 XY= 4.2629 XZ= -1.4215 YZ= 0.0182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8751 YYY= 0.0740 ZZZ= -1.4079 XYY= -3.4185 XXY= 5.1056 XXZ= -0.9950 XZZ= 1.8785 YZZ= -1.0721 YYZ= -1.0072 XYZ= 0.2341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.6608 YYYY= -174.2179 ZZZZ= -75.1523 XXXY= 7.0001 XXXZ= -2.2615 YYYX= -0.2577 YYYZ= -0.8389 ZZZX= -1.4575 ZZZY= -0.9888 XXYY= -143.6249 XXZZ= -117.5391 YYZZ= -37.9301 XXYZ= 0.9735 YYXZ= -0.1231 ZZXY= -1.4460 N-N= 2.457130678461D+02 E-N=-1.209879078977D+03 KE= 3.052617328547D+02 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 -0.004827968 -0.003158845 0.008861928 2 6 0.003360338 0.000307351 -0.003999296 3 1 0.006667817 0.000028400 0.002808747 4 1 -0.003416907 0.005849810 0.002020649 5 1 -0.003352940 -0.005699378 0.001509944 6 8 -0.003422118 -0.004429831 0.039653718 7 6 0.001900271 0.028419566 -0.018794880 8 6 -0.004683888 -0.004141785 -0.005697089 9 1 -0.001084757 0.002214643 -0.008295712 10 1 -0.005287344 0.004439914 0.003577316 11 1 0.006444834 0.004996831 0.001168547 12 8 -0.004624566 -0.029824146 -0.017353997 13 1 0.005376601 -0.009433939 -0.002905302 14 1 0.006950626 0.010431411 -0.002554574 ------------------------------------------------------------------- Cartesian Forces: Max 0.039653718 RMS 0.010726724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045979331 RMS 0.009034692 Search for a saddle point. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00580 0.00705 0.01185 0.01373 0.02676 Eigenvalues --- 0.05432 0.05710 0.05739 0.05806 0.07406 Eigenvalues --- 0.07511 0.11301 0.13619 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21941 Eigenvalues --- 0.25000 0.25000 0.25000 0.30948 0.31896 Eigenvalues --- 0.35373 0.35505 0.35505 0.35526 0.35526 Eigenvalues --- 0.35818 0.35818 0.36023 0.41851 0.60565 Eigenvalues --- 1.10858 Eigenvectors required to have negative eigenvalues: D1 D4 D7 D3 D6 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D2 D5 D8 D9 D19 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.00000 RFO step: Lambda0=5.803013735D-03 Lambda=-9.16458499D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11194298 RMS(Int)= 0.00428885 Iteration 2 RMS(Cart)= 0.00487921 RMS(Int)= 0.00059941 Iteration 3 RMS(Cart)= 0.00001726 RMS(Int)= 0.00059926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86111 0.00234 0.00000 0.00734 0.00734 2.86845 R2 2.69113 0.01198 0.00000 0.02802 0.02802 2.71915 R3 2.04367 0.01116 0.00000 0.03039 0.03039 2.07406 R4 2.04367 0.01256 0.00000 0.03419 0.03419 2.07786 R5 2.05073 0.00723 0.00000 0.01991 0.01991 2.07064 R6 2.04863 0.00705 0.00000 0.01936 0.01936 2.06799 R7 2.04863 0.00672 0.00000 0.01844 0.01844 2.06707 R8 2.50496 0.04598 0.00000 0.07479 0.07479 2.57975 R9 2.84335 0.01061 0.00000 0.03234 0.03234 2.87569 R10 2.24581 0.03474 0.00000 0.03108 0.03108 2.27689 R11 2.04046 0.00828 0.00000 0.02242 0.02242 2.06288 R12 2.04829 0.00774 0.00000 0.02123 0.02123 2.06952 R13 2.04829 0.00816 0.00000 0.02238 0.02238 2.07067 A1 1.87536 0.00324 0.00000 0.01573 0.01579 1.89115 A2 1.94966 -0.00170 0.00000 -0.01313 -0.01324 1.93641 A3 1.94966 -0.00277 0.00000 -0.01854 -0.01869 1.93097 A4 1.90256 -0.00059 0.00000 0.00130 0.00137 1.90393 A5 1.90256 0.00059 0.00000 0.01248 0.01258 1.91514 A6 1.88331 0.00128 0.00000 0.00309 0.00283 1.88614 A7 1.91809 0.00094 0.00000 0.00674 0.00675 1.92485 A8 1.93368 -0.00064 0.00000 -0.00412 -0.00414 1.92954 A9 1.93368 -0.00137 0.00000 -0.00890 -0.00891 1.92477 A10 1.89279 0.00005 0.00000 0.00185 0.00186 1.89465 A11 1.89279 0.00030 0.00000 0.00246 0.00248 1.89527 A12 1.89174 0.00075 0.00000 0.00224 0.00220 1.89394 A13 2.05016 0.00327 0.00000 0.01261 0.01261 2.06277 A14 1.94491 0.01103 0.00000 0.04257 0.04005 1.98496 A15 2.15659 -0.00729 0.00000 -0.02812 -0.03062 2.12597 A16 2.18168 -0.00374 0.00000 -0.01445 -0.01700 2.16468 A17 1.91286 0.00345 0.00000 0.02229 0.02222 1.93508 A18 1.91523 0.00001 0.00000 -0.00066 -0.00069 1.91454 A19 1.91523 0.00079 0.00000 0.00347 0.00342 1.91866 A20 1.92088 -0.00128 0.00000 -0.00524 -0.00530 1.91558 A21 1.92088 -0.00187 0.00000 -0.00970 -0.00978 1.91110 A22 1.87850 -0.00118 0.00000 -0.01081 -0.01081 1.86769 D1 3.14159 -0.00033 0.00000 -0.08866 -0.08864 3.05295 D2 -1.05015 -0.00006 0.00000 -0.08462 -0.08461 -1.13476 D3 1.05015 -0.00044 0.00000 -0.09042 -0.09038 0.95977 D4 1.05570 -0.00066 0.00000 -0.09254 -0.09246 0.96324 D5 -3.13604 -0.00039 0.00000 -0.08850 -0.08842 3.05872 D6 -1.03574 -0.00078 0.00000 -0.09430 -0.09420 -1.12994 D7 -1.05570 0.00084 0.00000 -0.07423 -0.07434 -1.13004 D8 1.03574 0.00111 0.00000 -0.07019 -0.07031 0.96543 D9 3.13604 0.00072 0.00000 -0.07599 -0.07608 3.05996 D10 3.14159 -0.00015 0.00000 0.00201 0.00206 -3.13953 D11 -1.02587 -0.00062 0.00000 -0.00372 -0.00371 -1.02958 D12 1.02587 0.00091 0.00000 0.00782 0.00775 1.03363 D13 -1.57080 -0.00410 0.00000 -0.14066 -0.14020 -1.71099 D14 1.57080 -0.00141 0.00000 -0.01282 -0.01329 1.55751 D15 3.14159 0.00125 0.00000 0.06165 0.06171 -3.07988 D16 -1.03035 0.00185 0.00000 0.06885 0.06893 -0.96142 D17 1.03035 0.00088 0.00000 0.05736 0.05738 1.08773 D18 -0.00000 -0.00149 0.00000 -0.06839 -0.06844 -0.06844 D19 2.11124 -0.00088 0.00000 -0.06119 -0.06122 2.05002 D20 -2.11124 -0.00185 0.00000 -0.07269 -0.07277 -2.18401 Item Value Threshold Converged? Maximum Force 0.045979 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.289451 0.001800 NO RMS Displacement 0.111969 0.001200 NO Predicted change in Energy=-4.688217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043768 -0.022224 0.048481 2 6 0 0.019425 -0.022711 1.566206 3 1 0 1.032679 -0.153171 1.962356 4 1 0 -0.383370 0.921932 1.944317 5 1 0 -0.607140 -0.839925 1.935100 6 8 0 -1.313483 0.030508 -0.426453 7 6 0 -1.524942 0.037442 -1.775101 8 6 0 -1.757931 1.426480 -2.351311 9 1 0 -1.983053 1.372270 -3.418099 10 1 0 -2.585372 1.911365 -1.822568 11 1 0 -0.869674 2.049052 -2.196147 12 8 0 -1.649994 -0.982901 -2.403589 13 1 0 0.523686 -0.931080 -0.336564 14 1 0 0.603379 0.845378 -0.329837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517920 0.000000 3 H 2.158242 1.095736 0.000000 4 H 2.160572 1.094332 1.778023 0.000000 5 H 2.156768 1.093849 1.778027 1.776034 0.000000 6 O 1.438914 2.397951 3.353300 2.698203 2.614098 7 C 2.406214 3.681443 4.532807 3.989935 3.921445 8 C 3.332247 4.539393 5.374991 4.538327 4.983396 9 H 4.250858 5.549701 6.353810 5.614027 5.953460 10 H 3.761911 4.691419 5.628344 4.474060 5.059948 11 H 3.187933 4.386114 5.075615 4.318603 5.048001 12 O 3.131194 4.412278 5.191017 4.912943 4.464551 13 H 1.097543 2.167936 2.479768 3.075520 2.539200 14 H 1.099555 2.165539 2.536838 2.480184 3.071733 6 7 8 9 10 6 O 0.000000 7 C 1.365143 0.000000 8 C 2.418956 1.521752 0.000000 9 H 3.346430 2.165889 1.091629 0.000000 10 H 2.665420 2.153684 1.095145 1.788611 0.000000 11 H 2.720901 2.157135 1.095753 1.786285 1.761289 12 O 2.247065 1.204879 2.412364 2.585921 3.096659 13 H 2.075554 2.684083 3.850074 4.591843 4.466984 14 H 2.085116 2.696535 3.162250 4.062586 3.678684 11 12 13 14 11 H 0.000000 12 O 3.137622 0.000000 13 H 3.778980 3.000027 0.000000 14 H 2.664926 3.566614 1.778257 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.256449 -0.046265 0.526188 2 6 0 -2.596464 0.135986 -0.163179 3 1 0 -3.412246 0.049527 0.563225 4 1 0 -2.654348 1.121088 -0.636239 5 1 0 -2.733372 -0.628039 -0.933910 6 8 0 -0.226205 -0.044880 -0.478336 7 6 0 1.068600 -0.199313 -0.074299 8 6 0 1.831773 1.111346 0.050075 9 1 0 2.875314 0.930193 0.314389 10 1 0 1.779509 1.660096 -0.896225 11 1 0 1.365605 1.744012 0.813682 12 8 0 1.575419 -1.287286 0.031452 13 1 0 -1.222812 -0.997026 1.073475 14 1 0 -1.076126 0.766952 1.243951 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7905654 2.0214129 1.7529552 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.4432336823 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.37D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999713 -0.021401 0.001115 0.010729 Ang= -2.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.686472846 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0092 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 0.001274251 -0.003176194 -0.001507595 2 6 -0.001155733 0.000810417 -0.000492285 3 1 -0.000048623 0.000303675 -0.000568018 4 1 -0.000453631 -0.000176521 0.000660822 5 1 0.000116274 -0.000369614 0.000110289 6 8 0.003504932 0.005762089 0.009916754 7 6 -0.012201028 0.001483952 -0.009825279 8 6 0.003560558 -0.002508051 0.002210347 9 1 0.000406728 -0.001322997 0.000623125 10 1 -0.000040098 -0.000571379 0.000758084 11 1 0.000192731 0.001080314 0.000237394 12 8 0.005024322 -0.001331496 -0.001377264 13 1 -0.000245058 -0.000201324 -0.000336548 14 1 0.000064376 0.000217128 -0.000409827 ------------------------------------------------------------------- Cartesian Forces: Max 0.012201028 RMS 0.003332995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007741802 RMS 0.001838830 Search for a saddle point. Step number 2 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00601 0.00705 0.01373 0.02380 0.03150 Eigenvalues --- 0.05442 0.05712 0.05786 0.05812 0.07412 Eigenvalues --- 0.07517 0.11320 0.13622 0.15981 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16190 0.22008 Eigenvalues --- 0.24861 0.24980 0.25719 0.30951 0.32360 Eigenvalues --- 0.35389 0.35488 0.35505 0.35515 0.35533 Eigenvalues --- 0.35816 0.35824 0.36068 0.41927 0.59994 Eigenvalues --- 1.10810 Eigenvectors required to have negative eigenvalues: D7 D8 D4 D9 D1 1 0.32123 0.31757 0.31615 0.31540 0.31477 D5 D2 D6 D3 D14 1 0.31249 0.31111 0.31033 0.30894 0.24597 RFO step: Lambda0=5.968705477D-04 Lambda=-1.41239494D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04471333 RMS(Int)= 0.00165886 Iteration 2 RMS(Cart)= 0.00175334 RMS(Int)= 0.00005453 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00005450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86845 -0.00026 0.00000 -0.00015 -0.00015 2.86830 R2 2.71915 -0.00117 0.00000 -0.00054 -0.00054 2.71861 R3 2.07406 0.00018 0.00000 0.00047 0.00047 2.07452 R4 2.07786 0.00034 0.00000 0.00064 0.00064 2.07850 R5 2.07064 -0.00029 0.00000 -0.00002 -0.00002 2.07063 R6 2.06799 0.00024 0.00000 0.00040 0.00040 2.06839 R7 2.06707 0.00025 0.00000 0.00040 0.00040 2.06747 R8 2.57975 0.00774 0.00000 0.00415 0.00415 2.58390 R9 2.87569 -0.00511 0.00000 -0.00419 -0.00419 2.87150 R10 2.27689 0.00132 0.00000 0.00045 0.00045 2.27734 R11 2.06288 -0.00063 0.00000 -0.00026 -0.00026 2.06262 R12 2.06952 0.00014 0.00000 0.00034 0.00034 2.06987 R13 2.07067 0.00080 0.00000 0.00089 0.00089 2.07156 A1 1.89115 -0.00176 0.00000 -0.00216 -0.00216 1.88900 A2 1.93641 0.00066 0.00000 0.00095 0.00095 1.93737 A3 1.93097 0.00071 0.00000 0.00053 0.00053 1.93150 A4 1.90393 0.00055 0.00000 0.00082 0.00082 1.90475 A5 1.91514 0.00013 0.00000 -0.00030 -0.00030 1.91484 A6 1.88614 -0.00027 0.00000 0.00016 0.00016 1.88630 A7 1.92485 -0.00091 0.00000 -0.00154 -0.00154 1.92331 A8 1.92954 0.00107 0.00000 0.00202 0.00202 1.93156 A9 1.92477 -0.00002 0.00000 -0.00037 -0.00037 1.92439 A10 1.89465 -0.00001 0.00000 0.00027 0.00027 1.89492 A11 1.89527 0.00026 0.00000 0.00007 0.00007 1.89534 A12 1.89394 -0.00040 0.00000 -0.00046 -0.00046 1.89348 A13 2.06277 -0.00409 0.00000 -0.00446 -0.00446 2.05831 A14 1.98496 -0.00346 0.00000 -0.00193 -0.00216 1.98280 A15 2.12597 0.00132 0.00000 0.00241 0.00218 2.12815 A16 2.16468 0.00258 0.00000 0.00411 0.00388 2.16856 A17 1.93508 -0.00191 0.00000 -0.00279 -0.00279 1.93229 A18 1.91454 -0.00123 0.00000 -0.00244 -0.00245 1.91209 A19 1.91866 0.00153 0.00000 0.00298 0.00298 1.92164 A20 1.91558 0.00128 0.00000 0.00172 0.00171 1.91729 A21 1.91110 0.00049 0.00000 0.00115 0.00115 1.91225 A22 1.86769 -0.00008 0.00000 -0.00050 -0.00050 1.86719 D1 3.05295 0.00028 0.00000 0.11470 0.11470 -3.11553 D2 -1.13476 0.00036 0.00000 0.11535 0.11535 -1.01942 D3 0.95977 0.00054 0.00000 0.11584 0.11584 1.07560 D4 0.96324 0.00032 0.00000 0.11448 0.11448 1.07772 D5 3.05872 0.00040 0.00000 0.11512 0.11512 -3.10935 D6 -1.12994 0.00058 0.00000 0.11561 0.11561 -1.01432 D7 -1.13004 -0.00024 0.00000 0.11330 0.11330 -1.01674 D8 0.96543 -0.00016 0.00000 0.11394 0.11394 1.07937 D9 3.05996 0.00002 0.00000 0.11443 0.11443 -3.10879 D10 -3.13953 0.00001 0.00000 0.00122 0.00122 -3.13831 D11 -1.02958 0.00007 0.00000 0.00157 0.00157 -1.02801 D12 1.03363 0.00015 0.00000 0.00208 0.00208 1.03571 D13 -1.71099 -0.00041 0.00000 -0.01180 -0.01181 -1.72281 D14 1.55751 -0.00428 0.00000 -0.05041 -0.05039 1.50712 D15 -3.07988 -0.00177 0.00000 -0.02264 -0.02265 -3.10253 D16 -0.96142 -0.00222 0.00000 -0.02393 -0.02394 -0.98536 D17 1.08773 -0.00215 0.00000 -0.02424 -0.02425 1.06348 D18 -0.06844 0.00208 0.00000 0.01680 0.01681 -0.05163 D19 2.05002 0.00163 0.00000 0.01551 0.01552 2.06554 D20 -2.18401 0.00170 0.00000 0.01520 0.01521 -2.16880 Item Value Threshold Converged? Maximum Force 0.007742 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.174324 0.001800 NO RMS Displacement 0.044715 0.001200 NO Predicted change in Energy=-4.043134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035453 -0.037754 0.046444 2 6 0 0.022243 -0.021434 1.564138 3 1 0 1.046335 -0.060923 1.951819 4 1 0 -0.456594 0.889629 1.936577 5 1 0 -0.529456 -0.884929 1.947504 6 8 0 -1.323780 0.050833 -0.416466 7 6 0 -1.542185 0.048141 -1.766248 8 6 0 -1.751315 1.434731 -2.351583 9 1 0 -1.960145 1.374736 -3.421230 10 1 0 -2.583058 1.928148 -1.837302 11 1 0 -0.860779 2.052035 -2.185497 12 8 0 -1.650871 -0.975818 -2.392352 13 1 0 0.485199 -0.964445 -0.333181 14 1 0 0.616930 0.809461 -0.345831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517839 0.000000 3 H 2.157051 1.095728 0.000000 4 H 2.162117 1.094546 1.778363 0.000000 5 H 2.156584 1.094059 1.778235 1.776086 0.000000 6 O 1.438628 2.395787 3.352418 2.644316 2.663636 7 C 2.404615 3.680183 4.531705 3.949370 3.960832 8 C 3.333360 4.538590 5.346316 4.512400 5.035465 9 H 4.242912 5.543740 6.322159 5.585884 5.998021 10 H 3.777548 4.707255 5.611268 4.454496 5.143485 11 H 3.186222 4.374787 5.021857 4.301865 5.081065 12 O 3.109885 4.400452 5.194591 4.862697 4.483323 13 H 1.097790 2.168737 2.520407 3.078371 2.497473 14 H 1.099895 2.166107 2.494223 2.523542 3.073197 6 7 8 9 10 6 O 0.000000 7 C 1.367340 0.000000 8 C 2.417155 1.519534 0.000000 9 H 3.344590 2.161830 1.091492 0.000000 10 H 2.669994 2.150090 1.095327 1.789724 0.000000 11 H 2.710839 2.157701 1.096223 1.787282 1.761486 12 O 2.250583 1.205119 2.412985 2.584443 3.100011 13 H 2.076085 2.681286 3.851232 4.581214 4.477016 14 H 2.084913 2.694248 3.165848 4.052028 3.703494 11 12 13 14 11 H 0.000000 12 O 3.136069 0.000000 13 H 3.787068 2.967003 0.000000 14 H 2.666830 3.538134 1.778836 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.251729 -0.061066 0.522845 2 6 0 -2.593866 0.143797 -0.155782 3 1 0 -3.397374 0.150301 0.589169 4 1 0 -2.612154 1.095251 -0.696551 5 1 0 -2.785306 -0.664005 -0.868363 6 8 0 -0.227204 -0.027387 -0.486543 7 6 0 1.069861 -0.197291 -0.088581 8 6 0 1.836190 1.106300 0.060994 9 1 0 2.873540 0.914332 0.341006 10 1 0 1.802251 1.661839 -0.882386 11 1 0 1.361470 1.737287 0.821390 12 8 0 1.561964 -1.290862 0.030790 13 1 0 -1.215866 -1.028850 1.039808 14 1 0 -1.067372 0.729402 1.265099 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7808635 2.0269263 1.7575214 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.5335024497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.33D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002726 -0.000236 0.001634 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.687053218 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0092 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 0.001053556 -0.002806905 -0.001309566 2 6 -0.000976560 -0.000375078 -0.000409961 3 1 -0.000075324 -0.000118048 -0.000416121 4 1 0.000069155 0.000046524 0.000002765 5 1 -0.000193815 0.000105801 0.000468667 6 8 0.001777903 0.006001542 0.008272294 7 6 -0.006458653 0.000269794 -0.008965049 8 6 0.001457005 -0.002213666 0.002305570 9 1 0.000139115 -0.000983126 0.000545674 10 1 -0.000047818 -0.000131592 0.000400125 11 1 0.000072327 0.000371915 0.000372821 12 8 0.003513460 -0.000691428 -0.000713542 13 1 0.000026599 0.000172886 -0.000194520 14 1 -0.000356950 0.000351382 -0.000359155 ------------------------------------------------------------------- Cartesian Forces: Max 0.008965049 RMS 0.002535783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006194927 RMS 0.001508011 Search for a saddle point. Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00072 0.00355 0.00767 0.01382 0.03477 Eigenvalues --- 0.05444 0.05712 0.05810 0.05850 0.07412 Eigenvalues --- 0.07521 0.11344 0.13628 0.15978 0.15999 Eigenvalues --- 0.15999 0.16000 0.16016 0.16275 0.22037 Eigenvalues --- 0.24848 0.24957 0.26365 0.30955 0.32653 Eigenvalues --- 0.35395 0.35502 0.35512 0.35516 0.35557 Eigenvalues --- 0.35815 0.35878 0.36267 0.42060 0.58555 Eigenvalues --- 1.10764 Eigenvectors required to have negative eigenvalues: D13 D14 D4 D1 D6 1 -0.60469 -0.57991 0.17430 0.17119 0.16851 D7 D5 D3 D2 D9 1 0.16850 0.16761 0.16540 0.16451 0.16270 RFO step: Lambda0=3.907456791D-03 Lambda=-1.64206554D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09645245 RMS(Int)= 0.05022196 Iteration 2 RMS(Cart)= 0.08949055 RMS(Int)= 0.00338200 Iteration 3 RMS(Cart)= 0.00455667 RMS(Int)= 0.00015748 Iteration 4 RMS(Cart)= 0.00001350 RMS(Int)= 0.00015736 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86830 -0.00035 0.00000 0.00202 0.00202 2.87032 R2 2.71861 -0.00098 0.00000 0.00272 0.00272 2.72133 R3 2.07452 -0.00007 0.00000 -0.00053 -0.00053 2.07399 R4 2.07850 0.00021 0.00000 -0.00259 -0.00259 2.07591 R5 2.07063 -0.00021 0.00000 -0.00017 -0.00017 2.07046 R6 2.06839 0.00001 0.00000 -0.00038 -0.00038 2.06801 R7 2.06747 0.00018 0.00000 -0.00178 -0.00178 2.06569 R8 2.58390 0.00619 0.00000 -0.01919 -0.01919 2.56470 R9 2.87150 -0.00432 0.00000 0.02151 0.02151 2.89302 R10 2.27734 0.00064 0.00000 -0.00095 -0.00095 2.27640 R11 2.06262 -0.00051 0.00000 0.00113 0.00113 2.06376 R12 2.06987 0.00016 0.00000 -0.00214 -0.00214 2.06772 R13 2.07156 0.00032 0.00000 -0.00149 -0.00149 2.07007 A1 1.88900 -0.00122 0.00000 0.00759 0.00758 1.89658 A2 1.93737 0.00039 0.00000 -0.00048 -0.00050 1.93687 A3 1.93150 0.00067 0.00000 -0.00663 -0.00663 1.92487 A4 1.90475 0.00034 0.00000 0.00019 0.00018 1.90493 A5 1.91484 0.00002 0.00000 0.00067 0.00069 1.91553 A6 1.88630 -0.00019 0.00000 -0.00130 -0.00131 1.88499 A7 1.92331 -0.00065 0.00000 0.00559 0.00555 1.92886 A8 1.93156 -0.00003 0.00000 0.01055 0.01053 1.94210 A9 1.92439 0.00075 0.00000 -0.01568 -0.01566 1.90873 A10 1.89492 0.00022 0.00000 -0.00063 -0.00070 1.89422 A11 1.89534 -0.00001 0.00000 -0.00183 -0.00184 1.89350 A12 1.89348 -0.00028 0.00000 0.00195 0.00199 1.89547 A13 2.05831 -0.00416 0.00000 0.03188 0.03188 2.09019 A14 1.98280 -0.00323 0.00000 0.02268 0.02202 2.00482 A15 2.12815 0.00126 0.00000 -0.00560 -0.00626 2.12189 A16 2.16856 0.00213 0.00000 -0.01169 -0.01235 2.15621 A17 1.93229 -0.00138 0.00000 0.00975 0.00975 1.94204 A18 1.91209 -0.00035 0.00000 -0.00095 -0.00095 1.91114 A19 1.92164 0.00047 0.00000 0.00110 0.00110 1.92273 A20 1.91729 0.00073 0.00000 -0.00451 -0.00452 1.91278 A21 1.91225 0.00063 0.00000 -0.00919 -0.00919 1.90305 A22 1.86719 -0.00005 0.00000 0.00351 0.00351 1.87069 D1 -3.11553 0.00006 0.00000 -0.29636 -0.29637 2.87128 D2 -1.01942 -0.00012 0.00000 -0.28672 -0.28668 -1.30610 D3 1.07560 0.00000 0.00000 -0.28767 -0.28768 0.78792 D4 1.07772 0.00018 0.00000 -0.30109 -0.30110 0.77662 D5 -3.10935 0.00001 0.00000 -0.29145 -0.29141 2.88243 D6 -1.01432 0.00013 0.00000 -0.29240 -0.29241 -1.30674 D7 -1.01674 -0.00028 0.00000 -0.29476 -0.29478 -1.31153 D8 1.07937 -0.00045 0.00000 -0.28511 -0.28509 0.79428 D9 -3.10879 -0.00033 0.00000 -0.28607 -0.28609 2.88830 D10 -3.13831 0.00023 0.00000 -0.05487 -0.05487 3.09000 D11 -1.02801 0.00017 0.00000 -0.05078 -0.05077 -1.07879 D12 1.03571 0.00015 0.00000 -0.05186 -0.05186 0.98384 D13 -1.72281 -0.00195 0.00000 0.40654 0.40666 -1.31615 D14 1.50712 -0.00392 0.00000 0.34238 0.34227 1.84938 D15 -3.10253 -0.00091 0.00000 0.01357 0.01360 -3.08893 D16 -0.98536 -0.00112 0.00000 0.01361 0.01364 -0.97172 D17 1.06348 -0.00111 0.00000 0.01796 0.01799 1.08148 D18 -0.05163 0.00106 0.00000 0.07986 0.07983 0.02820 D19 2.06554 0.00085 0.00000 0.07990 0.07987 2.14541 D20 -2.16880 0.00086 0.00000 0.08425 0.08422 -2.08458 Item Value Threshold Converged? Maximum Force 0.006195 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.491964 0.001800 NO RMS Displacement 0.178676 0.001200 NO Predicted change in Energy= 2.590168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001170 0.064943 0.029262 2 6 0 0.010659 -0.015403 1.545999 3 1 0 1.034066 -0.143174 1.915777 4 1 0 -0.410920 0.889254 1.994837 5 1 0 -0.584065 -0.874166 1.868078 6 8 0 -1.350545 -0.134795 -0.432352 7 6 0 -1.628948 -0.047553 -1.757805 8 6 0 -1.666029 1.377726 -2.315401 9 1 0 -1.946295 1.383049 -3.370905 10 1 0 -2.381568 1.975480 -1.742730 11 1 0 -0.685172 1.852521 -2.203759 12 8 0 -1.852477 -1.027853 -2.421242 13 1 0 0.647041 -0.704109 -0.409955 14 1 0 0.363400 1.046493 -0.303013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518910 0.000000 3 H 2.161936 1.095639 0.000000 4 H 2.170454 1.094344 1.777679 0.000000 5 H 2.145445 1.093117 1.776224 1.776429 0.000000 6 O 1.440068 2.404371 3.346662 2.796930 2.534983 7 C 2.419902 3.688423 4.538280 4.055061 3.862912 8 C 3.161107 4.434242 5.244666 4.515756 4.872695 9 H 4.133044 5.473690 6.257868 5.602892 5.864949 10 H 3.529363 4.527924 5.435064 4.362654 4.938565 11 H 2.941033 4.246646 4.889699 4.316400 4.901520 12 O 3.259833 4.498370 5.284366 5.025449 4.475573 13 H 1.097511 2.169114 2.423523 3.072639 2.594990 14 H 1.098525 2.161225 2.605404 2.429899 3.049632 6 7 8 9 10 6 O 0.000000 7 C 1.357183 0.000000 8 C 2.435800 1.530918 0.000000 9 H 3.360634 2.179317 1.092092 0.000000 10 H 2.689490 2.158547 1.094193 1.786446 0.000000 11 H 2.744089 2.167918 1.095433 1.781310 1.762222 12 O 2.237224 1.204617 2.415114 2.592896 3.124151 13 H 2.077251 2.725416 3.648980 4.455205 4.257812 14 H 2.085612 2.698668 2.877152 3.854857 3.235839 11 12 13 14 11 H 0.000000 12 O 3.115518 0.000000 13 H 3.395421 3.224543 0.000000 14 H 2.315604 3.701340 1.776653 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.235133 0.108293 0.512330 2 6 0 -2.593893 0.039168 -0.163007 3 1 0 -3.394906 0.043999 0.584507 4 1 0 -2.744517 0.885950 -0.839661 5 1 0 -2.664682 -0.885939 -0.740997 6 8 0 -0.225307 -0.263168 -0.444783 7 6 0 1.084764 -0.219753 -0.092970 8 6 0 1.687296 1.186044 -0.026620 9 1 0 2.753064 1.149579 0.208910 10 1 0 1.540545 1.691974 -0.985659 11 1 0 1.173118 1.781673 0.735497 12 8 0 1.714006 -1.224398 0.121143 13 1 0 -1.187298 -0.575270 1.369641 14 1 0 -1.043124 1.126046 0.878485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7073682 2.0366415 1.7541850 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.5809907427 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997199 0.071518 -0.001662 -0.021836 Ang= 8.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.685245132 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0092 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 0.001388966 0.003783012 -0.002729792 2 6 -0.002149736 -0.000468871 -0.000264059 3 1 -0.000067236 0.000899023 -0.000783395 4 1 -0.001002069 -0.000594278 0.000270894 5 1 0.000447075 -0.000938360 0.001102722 6 8 0.000147970 -0.002732894 0.014734585 7 6 0.005103728 0.008666738 -0.018308442 8 6 -0.000466661 -0.004607865 0.004122411 9 1 0.000397763 -0.002549816 0.001103194 10 1 -0.000340434 0.000717674 0.000678872 11 1 0.000279016 0.000656933 0.000120813 12 8 -0.003518300 -0.001675818 0.001190241 13 1 -0.001397122 -0.000992232 -0.000486933 14 1 0.001177040 -0.000163248 -0.000751113 ------------------------------------------------------------------- Cartesian Forces: Max 0.018308442 RMS 0.004266160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010612493 RMS 0.002251031 Search for a saddle point. Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00621 0.00570 0.00839 0.01383 0.03576 Eigenvalues --- 0.05448 0.05712 0.05810 0.05850 0.07412 Eigenvalues --- 0.07521 0.11342 0.13627 0.15976 0.15997 Eigenvalues --- 0.15998 0.15999 0.16014 0.16270 0.22033 Eigenvalues --- 0.24860 0.24997 0.26354 0.30955 0.32619 Eigenvalues --- 0.35395 0.35502 0.35512 0.35516 0.35558 Eigenvalues --- 0.35815 0.35878 0.36264 0.42056 0.58500 Eigenvalues --- 1.10764 Eigenvectors required to have negative eigenvalues: D14 D13 D1 D2 D7 1 -0.64928 -0.60888 0.14428 0.14131 0.14040 D3 D8 D9 D4 D5 1 0.13786 0.13744 0.13399 0.13365 0.13068 RFO step: Lambda0=1.391107038D-04 Lambda=-1.73104964D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03247360 RMS(Int)= 0.00075946 Iteration 2 RMS(Cart)= 0.00082762 RMS(Int)= 0.00021571 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00021571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87032 0.00036 0.00000 0.00004 0.00004 2.87036 R2 2.72133 -0.00246 0.00000 -0.00602 -0.00602 2.71532 R3 2.07399 0.00007 0.00000 -0.00011 -0.00011 2.07388 R4 2.07591 0.00047 0.00000 0.00140 0.00140 2.07732 R5 2.07046 -0.00043 0.00000 -0.00127 -0.00127 2.06919 R6 2.06801 0.00001 0.00000 -0.00010 -0.00010 2.06791 R7 2.06569 0.00082 0.00000 0.00212 0.00212 2.06781 R8 2.56470 0.01061 0.00000 0.02022 0.02022 2.58492 R9 2.89302 -0.00758 0.00000 -0.02717 -0.02717 2.86584 R10 2.27640 0.00136 0.00000 0.00122 0.00122 2.27761 R11 2.06376 -0.00118 0.00000 -0.00339 -0.00339 2.06037 R12 2.06772 0.00097 0.00000 0.00249 0.00249 2.07021 R13 2.07007 0.00055 0.00000 0.00153 0.00153 2.07160 A1 1.89658 -0.00337 0.00000 -0.01693 -0.01693 1.87965 A2 1.93687 0.00104 0.00000 0.00456 0.00445 1.94132 A3 1.92487 0.00149 0.00000 0.01255 0.01253 1.93740 A4 1.90493 0.00034 0.00000 -0.00572 -0.00575 1.89918 A5 1.91553 0.00107 0.00000 0.00278 0.00285 1.91838 A6 1.88499 -0.00053 0.00000 0.00281 0.00273 1.88772 A7 1.92886 -0.00138 0.00000 -0.01003 -0.01002 1.91884 A8 1.94210 0.00044 0.00000 -0.00002 -0.00005 1.94205 A9 1.90873 0.00147 0.00000 0.01277 0.01278 1.92151 A10 1.89422 0.00033 0.00000 0.00069 0.00067 1.89489 A11 1.89350 -0.00012 0.00000 -0.00070 -0.00066 1.89284 A12 1.89547 -0.00076 0.00000 -0.00274 -0.00276 1.89271 A13 2.09019 -0.00451 0.00000 -0.02578 -0.02578 2.06441 A14 2.00482 -0.00179 0.00000 -0.01493 -0.01581 1.98900 A15 2.12189 -0.00076 0.00000 0.00060 -0.00028 2.12162 A16 2.15621 0.00249 0.00000 0.01265 0.01175 2.16795 A17 1.94204 -0.00393 0.00000 -0.02496 -0.02497 1.91707 A18 1.91114 0.00080 0.00000 0.00417 0.00414 1.91529 A19 1.92273 0.00119 0.00000 0.00669 0.00668 1.92941 A20 1.91278 0.00142 0.00000 0.00800 0.00798 1.92076 A21 1.90305 0.00106 0.00000 0.00702 0.00703 1.91008 A22 1.87069 -0.00040 0.00000 0.00010 0.00007 1.87076 D1 2.87128 0.00027 0.00000 0.07642 0.07642 2.94770 D2 -1.30610 0.00005 0.00000 0.07051 0.07053 -1.23557 D3 0.78792 0.00033 0.00000 0.07542 0.07546 0.86338 D4 0.77662 0.00136 0.00000 0.09148 0.09148 0.86810 D5 2.88243 0.00114 0.00000 0.08557 0.08559 2.96802 D6 -1.30674 0.00143 0.00000 0.09048 0.09052 -1.21622 D7 -1.31153 0.00038 0.00000 0.07686 0.07680 -1.23473 D8 0.79428 0.00016 0.00000 0.07095 0.07091 0.86519 D9 2.88830 0.00045 0.00000 0.07586 0.07584 2.96414 D10 3.09000 0.00035 0.00000 0.01637 0.01633 3.10633 D11 -1.07879 -0.00023 0.00000 0.00816 0.00822 -1.07057 D12 0.98384 -0.00003 0.00000 0.00980 0.00978 0.99362 D13 -1.31615 0.00054 0.00000 -0.07728 -0.07703 -1.39318 D14 1.84938 0.00293 0.00000 -0.00181 -0.00207 1.84732 D15 -3.08893 0.00112 0.00000 0.03026 0.03030 -3.05863 D16 -0.97172 0.00088 0.00000 0.02684 0.02689 -0.94483 D17 1.08148 0.00158 0.00000 0.03343 0.03350 1.11497 D18 0.02820 -0.00138 0.00000 -0.04708 -0.04715 -0.01895 D19 2.14541 -0.00162 0.00000 -0.05050 -0.05056 2.09485 D20 -2.08458 -0.00092 0.00000 -0.04391 -0.04395 -2.12854 Item Value Threshold Converged? Maximum Force 0.010612 0.000450 NO RMS Force 0.002251 0.000300 NO Maximum Displacement 0.086415 0.001800 NO RMS Displacement 0.032495 0.001200 NO Predicted change in Energy=-8.418903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007153 0.054450 0.024444 2 6 0 0.002544 -0.014321 1.541808 3 1 0 1.028593 -0.097445 1.914988 4 1 0 -0.455764 0.878383 1.978278 5 1 0 -0.559889 -0.891177 1.876692 6 8 0 -1.348930 -0.102305 -0.423999 7 6 0 -1.599750 -0.031825 -1.766841 8 6 0 -1.665217 1.383468 -2.307717 9 1 0 -1.950164 1.364672 -3.359955 10 1 0 -2.392524 1.966293 -1.731976 11 1 0 -0.694307 1.881258 -2.201488 12 8 0 -1.850047 -1.017063 -2.414382 13 1 0 0.617949 -0.748305 -0.407888 14 1 0 0.408330 1.016331 -0.325174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518928 0.000000 3 H 2.154198 1.094966 0.000000 4 H 2.170397 1.094291 1.777516 0.000000 5 H 2.155590 1.094237 1.776162 1.775529 0.000000 6 O 1.436884 2.387178 3.335191 2.744162 2.556968 7 C 2.407963 3.676249 4.524197 4.020335 3.885245 8 C 3.162608 4.422000 5.223118 4.481923 4.889278 9 H 4.123340 5.453620 6.231838 5.564749 5.868917 10 H 3.535337 4.514071 5.409566 4.324415 4.954409 11 H 2.963789 4.253361 4.881498 4.305008 4.933155 12 O 3.247338 4.482078 5.279745 4.983192 4.482597 13 H 1.097451 2.172274 2.447040 3.081033 2.574301 14 H 1.099268 2.170836 2.577509 2.464057 3.069894 6 7 8 9 10 6 O 0.000000 7 C 1.367883 0.000000 8 C 2.419908 1.516538 0.000000 9 H 3.336667 2.147326 1.090299 0.000000 10 H 2.660637 2.149926 1.095508 1.791074 0.000000 11 H 2.742721 2.160702 1.096242 1.784960 1.763977 12 O 2.247115 1.205260 2.409997 2.564526 3.108114 13 H 2.070312 2.697829 3.656043 4.446861 4.264411 14 H 2.085444 2.685036 2.892208 3.859240 3.275104 11 12 13 14 11 H 0.000000 12 O 3.127510 0.000000 13 H 3.442908 3.192060 0.000000 14 H 2.341893 3.687783 1.778966 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.232186 0.090646 0.523190 2 6 0 -2.584228 0.042186 -0.167301 3 1 0 -3.385701 0.087781 0.577356 4 1 0 -2.705630 0.879230 -0.861628 5 1 0 -2.686187 -0.891243 -0.729146 6 8 0 -0.230515 -0.233681 -0.454615 7 6 0 1.081938 -0.211829 -0.069787 8 6 0 1.686974 1.178000 -0.022937 9 1 0 2.750445 1.111035 0.207927 10 1 0 1.542694 1.677026 -0.987455 11 1 0 1.186600 1.790063 0.736504 12 8 0 1.705358 -1.228579 0.104043 13 1 0 -1.177427 -0.638756 1.341342 14 1 0 -1.038526 1.088932 0.940694 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7353677 2.0460096 1.7655096 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.9172302202 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.005895 -0.000170 0.001057 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.686095618 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0091 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 -0.000981413 0.000977562 -0.000203408 2 6 0.000929229 -0.000033615 -0.000142332 3 1 0.000325468 0.000730029 0.000444397 4 1 -0.000704179 -0.000199485 -0.000157710 5 1 0.000537566 -0.000318254 -0.000380340 6 8 0.000771265 -0.002868274 0.005815441 7 6 -0.005292059 0.002835521 -0.006724911 8 6 0.002070518 -0.001264615 -0.000242388 9 1 0.000301314 0.000287886 -0.000417914 10 1 0.000049059 -0.000556500 0.000139241 11 1 -0.000263407 0.000725079 -0.000235701 12 8 0.001035478 0.000299604 0.001396505 13 1 0.000072255 -0.000487578 0.000320376 14 1 0.001148907 -0.000127361 0.000388743 ------------------------------------------------------------------- Cartesian Forces: Max 0.006724911 RMS 0.001831661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006478642 RMS 0.001125035 Search for a saddle point. Step number 5 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00887 -0.00315 0.00724 0.01382 0.04390 Eigenvalues --- 0.05492 0.05713 0.05810 0.05867 0.07425 Eigenvalues --- 0.07523 0.11352 0.13628 0.15909 0.15996 Eigenvalues --- 0.16000 0.16008 0.16042 0.16297 0.22054 Eigenvalues --- 0.24584 0.24949 0.26399 0.30956 0.32434 Eigenvalues --- 0.35398 0.35502 0.35512 0.35517 0.35558 Eigenvalues --- 0.35815 0.35877 0.36271 0.42085 0.57510 Eigenvalues --- 1.10760 Eigenvectors required to have negative eigenvalues: D14 D13 D1 D2 D7 1 -0.67334 -0.58949 0.13683 0.13630 0.13482 D8 D3 D9 D17 D4 1 0.13430 0.12887 0.12686 -0.12576 0.11710 RFO step: Lambda0=1.420946121D-05 Lambda=-4.50058132D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15867333 RMS(Int)= 0.02285162 Iteration 2 RMS(Cart)= 0.03035571 RMS(Int)= 0.00079192 Iteration 3 RMS(Cart)= 0.00076584 RMS(Int)= 0.00030860 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00030860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87036 -0.00025 0.00000 -0.00321 -0.00321 2.86715 R2 2.71532 0.00140 0.00000 0.01237 0.01237 2.72769 R3 2.07388 0.00027 0.00000 -0.00070 -0.00070 2.07319 R4 2.07732 0.00018 0.00000 -0.00187 -0.00187 2.07545 R5 2.06919 0.00040 0.00000 0.00319 0.00319 2.07237 R6 2.06791 0.00007 0.00000 -0.00178 -0.00178 2.06613 R7 2.06781 -0.00014 0.00000 -0.00358 -0.00358 2.06423 R8 2.58492 0.00648 0.00000 0.01694 0.01694 2.60186 R9 2.86584 -0.00058 0.00000 0.00834 0.00834 2.87418 R10 2.27761 -0.00121 0.00000 -0.00582 -0.00582 2.27179 R11 2.06037 0.00032 0.00000 0.00338 0.00338 2.06374 R12 2.07021 -0.00026 0.00000 -0.00447 -0.00447 2.06574 R13 2.07160 0.00007 0.00000 -0.00390 -0.00390 2.06770 A1 1.87965 0.00070 0.00000 0.02086 0.02092 1.90057 A2 1.94132 -0.00058 0.00000 -0.01749 -0.01768 1.92365 A3 1.93740 -0.00065 0.00000 -0.01581 -0.01601 1.92139 A4 1.89918 0.00023 0.00000 0.00821 0.00832 1.90750 A5 1.91838 0.00016 0.00000 0.00786 0.00796 1.92634 A6 1.88772 0.00017 0.00000 -0.00295 -0.00329 1.88443 A7 1.91884 0.00059 0.00000 0.01837 0.01840 1.93723 A8 1.94205 -0.00029 0.00000 -0.01930 -0.01931 1.92274 A9 1.92151 -0.00053 0.00000 -0.00415 -0.00423 1.91728 A10 1.89489 -0.00008 0.00000 -0.00193 -0.00183 1.89306 A11 1.89284 0.00006 0.00000 0.00341 0.00336 1.89620 A12 1.89271 0.00027 0.00000 0.00396 0.00384 1.89654 A13 2.06441 -0.00099 0.00000 -0.00188 -0.00188 2.06253 A14 1.98900 0.00161 0.00000 0.02848 0.02730 2.01630 A15 2.12162 -0.00206 0.00000 -0.02275 -0.02393 2.09769 A16 2.16795 0.00060 0.00000 0.00233 0.00116 2.16911 A17 1.91707 0.00041 0.00000 0.01852 0.01848 1.93555 A18 1.91529 -0.00105 0.00000 -0.01142 -0.01138 1.90390 A19 1.92941 0.00123 0.00000 0.01032 0.01027 1.93968 A20 1.92076 0.00020 0.00000 -0.00521 -0.00516 1.91560 A21 1.91008 -0.00065 0.00000 -0.01165 -0.01177 1.89832 A22 1.87076 -0.00017 0.00000 -0.00120 -0.00117 1.86960 D1 2.94770 0.00050 0.00000 0.23624 0.23627 -3.09921 D2 -1.23557 0.00060 0.00000 0.23350 0.23344 -1.00214 D3 0.86338 0.00039 0.00000 0.22315 0.22316 1.08655 D4 0.86810 0.00013 0.00000 0.22342 0.22359 1.09169 D5 2.96802 0.00023 0.00000 0.22067 0.22075 -3.09442 D6 -1.21622 0.00002 0.00000 0.21032 0.21048 -1.00574 D7 -1.23473 0.00075 0.00000 0.24965 0.24956 -0.98517 D8 0.86519 0.00085 0.00000 0.24691 0.24672 1.11191 D9 2.96414 0.00064 0.00000 0.23656 0.23645 -3.08259 D10 3.10633 -0.00005 0.00000 0.00165 0.00165 3.10798 D11 -1.07057 -0.00022 0.00000 -0.00246 -0.00238 -1.07295 D12 0.99362 0.00021 0.00000 0.00342 0.00334 0.99696 D13 -1.39318 0.00193 0.00000 0.24153 0.24103 -1.15214 D14 1.84732 0.00037 0.00000 0.15504 0.15554 2.00286 D15 -3.05863 -0.00075 0.00000 -0.06464 -0.06474 -3.12337 D16 -0.94483 -0.00090 0.00000 -0.06659 -0.06676 -1.01159 D17 1.11497 -0.00100 0.00000 -0.06884 -0.06906 1.04591 D18 -0.01895 0.00069 0.00000 0.02292 0.02315 0.00420 D19 2.09485 0.00054 0.00000 0.02097 0.02113 2.11598 D20 -2.12854 0.00043 0.00000 0.01872 0.01883 -2.10971 Item Value Threshold Converged? Maximum Force 0.006479 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.584178 0.001800 NO RMS Displacement 0.180334 0.001200 NO Predicted change in Energy=-2.854157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056629 0.089967 0.025485 2 6 0 0.024151 -0.034770 1.535420 3 1 0 1.039284 0.175205 1.893278 4 1 0 -0.663038 0.671398 2.009250 5 1 0 -0.250756 -1.047366 1.839217 6 8 0 -1.419926 -0.138464 -0.390131 7 6 0 -1.717864 -0.030372 -1.730001 8 6 0 -1.577771 1.363534 -2.322189 9 1 0 -1.849113 1.366472 -3.380025 10 1 0 -2.225132 2.052027 -1.772770 11 1 0 -0.553338 1.734250 -2.220543 12 8 0 -2.075397 -0.996527 -2.349635 13 1 0 0.596744 -0.651011 -0.451636 14 1 0 0.276762 1.088070 -0.288929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517230 0.000000 3 H 2.167242 1.096652 0.000000 4 H 2.154325 1.093352 1.776951 0.000000 5 H 2.149612 1.092344 1.778146 1.775680 0.000000 6 O 1.443432 2.409119 3.370468 2.643064 2.676388 7 C 2.419899 3.701027 4.557661 3.948055 3.990739 8 C 3.073666 4.404833 5.102084 4.480754 4.989059 9 H 4.054623 5.443730 6.129411 5.561851 5.968404 10 H 3.433047 4.511997 5.255357 4.318559 5.152751 11 H 2.827549 4.191680 4.678738 4.362664 4.930577 12 O 3.301074 4.519593 5.392263 4.876127 4.569286 13 H 1.097082 2.157778 2.525292 3.064601 2.474542 14 H 1.098279 2.157042 2.485314 2.517631 3.060615 6 7 8 9 10 6 O 0.000000 7 C 1.376845 0.000000 8 C 2.452298 1.520950 0.000000 9 H 3.374685 2.165867 1.092086 0.000000 10 H 2.712619 2.143721 1.093143 1.787358 0.000000 11 H 2.758341 2.170402 1.094178 1.777271 1.759654 12 O 2.237313 1.202178 2.412110 2.587793 3.106264 13 H 2.081693 2.716030 3.505122 4.316007 4.124900 14 H 2.096039 2.702986 2.765741 3.761878 3.064388 11 12 13 14 11 H 0.000000 12 O 3.128973 0.000000 13 H 3.184524 3.295772 0.000000 14 H 2.199488 3.758285 1.775744 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.220296 0.196376 0.467213 2 6 0 -2.596293 -0.013143 -0.136707 3 1 0 -3.375047 0.426693 0.497905 4 1 0 -2.649628 0.453560 -1.124007 5 1 0 -2.795512 -1.081796 -0.243986 6 8 0 -0.228522 -0.347492 -0.429496 7 6 0 1.098410 -0.222873 -0.083918 8 6 0 1.637716 1.198981 -0.056211 9 1 0 2.697357 1.208640 0.207831 10 1 0 1.498040 1.653489 -1.040526 11 1 0 1.089981 1.814740 0.663548 12 8 0 1.754507 -1.200762 0.157954 13 1 0 -1.150283 -0.312392 1.436669 14 1 0 -1.040002 1.267051 0.632639 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7148999 2.0462844 1.7512174 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.5645121797 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.39D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998586 0.052806 -0.000699 -0.006049 Ang= 6.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.686838359 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0092 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 0.001109730 0.004554072 -0.001304913 2 6 -0.003265305 -0.000853838 -0.000295135 3 1 -0.000418751 -0.000284881 -0.001980411 4 1 -0.000439971 0.000284197 0.001114783 5 1 -0.000626717 -0.000743159 0.001820131 6 8 0.002365996 -0.001001983 0.003182433 7 6 0.010375613 0.001282511 -0.003294503 8 6 -0.001173164 -0.001636419 0.001966025 9 1 -0.000509185 -0.002187226 0.001318873 10 1 -0.000844318 0.001792733 0.000549191 11 1 0.000603444 0.000124434 0.000186881 12 8 -0.006140792 -0.001050540 -0.001316556 13 1 -0.000735025 -0.000508650 -0.001636591 14 1 -0.000301556 0.000228749 -0.000310207 ------------------------------------------------------------------- Cartesian Forces: Max 0.010375613 RMS 0.002418164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005212783 RMS 0.001894751 Search for a saddle point. Step number 6 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01053 0.00301 0.00724 0.01401 0.04621 Eigenvalues --- 0.05528 0.05713 0.05810 0.05887 0.07426 Eigenvalues --- 0.07527 0.11349 0.13634 0.15907 0.15997 Eigenvalues --- 0.15998 0.16009 0.16062 0.16414 0.22184 Eigenvalues --- 0.24669 0.24995 0.26407 0.30958 0.32483 Eigenvalues --- 0.35411 0.35502 0.35512 0.35517 0.35571 Eigenvalues --- 0.35815 0.35880 0.36274 0.42186 0.57512 Eigenvalues --- 1.10799 Eigenvectors required to have negative eigenvalues: D14 D13 D17 D15 D16 1 -0.72382 -0.66342 -0.09529 -0.07590 -0.07260 D12 D11 D10 D6 D4 1 0.04555 0.04436 0.03666 -0.03625 -0.03525 RFO step: Lambda0=1.688901073D-03 Lambda=-1.34640888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11500591 RMS(Int)= 0.01294627 Iteration 2 RMS(Cart)= 0.03503913 RMS(Int)= 0.00048018 Iteration 3 RMS(Cart)= 0.00062337 RMS(Int)= 0.00010573 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86715 0.00053 0.00000 0.00061 0.00061 2.86776 R2 2.72769 -0.00474 0.00000 -0.00900 -0.00900 2.71870 R3 2.07319 0.00062 0.00000 0.00331 0.00331 2.07649 R4 2.07545 0.00021 0.00000 0.00350 0.00350 2.07895 R5 2.07237 -0.00109 0.00000 -0.00157 -0.00157 2.07081 R6 2.06613 0.00094 0.00000 0.00364 0.00364 2.06977 R7 2.06423 0.00135 0.00000 0.00434 0.00434 2.06857 R8 2.60186 -0.00006 0.00000 0.00845 0.00845 2.61031 R9 2.87418 -0.00349 0.00000 -0.01624 -0.01624 2.85794 R10 2.27179 0.00335 0.00000 0.00417 0.00417 2.27596 R11 2.06374 -0.00116 0.00000 -0.00195 -0.00195 2.06179 R12 2.06574 0.00190 0.00000 0.00542 0.00542 2.07116 R13 2.06770 0.00062 0.00000 0.00450 0.00450 2.07219 A1 1.90057 -0.00521 0.00000 -0.02143 -0.02141 1.87916 A2 1.92365 0.00249 0.00000 0.01237 0.01229 1.93593 A3 1.92139 0.00166 0.00000 0.00803 0.00796 1.92935 A4 1.90750 0.00017 0.00000 -0.00293 -0.00287 1.90464 A5 1.92634 0.00172 0.00000 0.00179 0.00182 1.92815 A6 1.88443 -0.00074 0.00000 0.00250 0.00239 1.88681 A7 1.93723 -0.00309 0.00000 -0.01816 -0.01812 1.91911 A8 1.92274 0.00125 0.00000 0.00948 0.00945 1.93220 A9 1.91728 0.00241 0.00000 0.01050 0.01048 1.92776 A10 1.89306 0.00064 0.00000 0.00258 0.00261 1.89567 A11 1.89620 0.00017 0.00000 0.00053 0.00057 1.89677 A12 1.89654 -0.00140 0.00000 -0.00494 -0.00502 1.89152 A13 2.06253 0.00171 0.00000 -0.00877 -0.00877 2.05377 A14 2.01630 -0.00172 0.00000 -0.01900 -0.01942 1.99689 A15 2.09769 0.00199 0.00000 0.01311 0.01269 2.11038 A16 2.16911 -0.00032 0.00000 0.00524 0.00482 2.17394 A17 1.93555 -0.00368 0.00000 -0.01823 -0.01823 1.91732 A18 1.90390 0.00177 0.00000 0.00158 0.00157 1.90547 A19 1.93968 0.00031 0.00000 0.00469 0.00469 1.94438 A20 1.91560 0.00064 0.00000 0.00517 0.00514 1.92074 A21 1.89832 0.00139 0.00000 0.01000 0.01002 1.90833 A22 1.86960 -0.00030 0.00000 -0.00256 -0.00256 1.86703 D1 -3.09921 -0.00056 0.00000 -0.05151 -0.05153 3.13245 D2 -1.00214 -0.00094 0.00000 -0.05382 -0.05387 -1.05600 D3 1.08655 -0.00037 0.00000 -0.04740 -0.04738 1.03916 D4 1.09169 0.00096 0.00000 -0.04211 -0.04206 1.04964 D5 -3.09442 0.00058 0.00000 -0.04442 -0.04440 -3.13881 D6 -1.00574 0.00115 0.00000 -0.03800 -0.03791 -1.04364 D7 -0.98517 -0.00072 0.00000 -0.05790 -0.05795 -1.04311 D8 1.11191 -0.00109 0.00000 -0.06021 -0.06029 1.05162 D9 -3.08259 -0.00053 0.00000 -0.05379 -0.05380 -3.13639 D10 3.10798 0.00039 0.00000 0.04396 0.04394 -3.13127 D11 -1.07295 0.00037 0.00000 0.04427 0.04433 -1.02862 D12 0.99696 0.00061 0.00000 0.04661 0.04658 1.04354 D13 -1.15214 0.00098 0.00000 -0.27903 -0.27911 -1.43125 D14 2.00286 0.00472 0.00000 -0.22785 -0.22778 1.77508 D15 -3.12337 0.00201 0.00000 -0.00360 -0.00365 -3.12701 D16 -1.01159 0.00163 0.00000 -0.00768 -0.00771 -1.01929 D17 1.04591 0.00255 0.00000 -0.00704 -0.00707 1.03885 D18 0.00420 -0.00188 0.00000 -0.05708 -0.05707 -0.05287 D19 2.11598 -0.00226 0.00000 -0.06116 -0.06112 2.05485 D20 -2.10971 -0.00135 0.00000 -0.06052 -0.06048 -2.17019 Item Value Threshold Converged? Maximum Force 0.005213 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.375119 0.001800 NO RMS Displacement 0.146985 0.001200 NO Predicted change in Energy= 2.650078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002625 0.043920 0.032665 2 6 0 0.018274 -0.035888 1.547972 3 1 0 1.051109 0.012928 1.910874 4 1 0 -0.546213 0.793560 1.987289 5 1 0 -0.428597 -0.975635 1.887705 6 8 0 -1.375462 -0.036754 -0.389932 7 6 0 -1.632533 0.004060 -1.746503 8 6 0 -1.659335 1.396536 -2.336010 9 1 0 -1.882026 1.343101 -3.402758 10 1 0 -2.423636 1.990469 -1.821889 11 1 0 -0.702171 1.911331 -2.190198 12 8 0 -1.880261 -1.002375 -2.359909 13 1 0 0.560457 -0.788392 -0.411887 14 1 0 0.450997 0.985552 -0.310629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517552 0.000000 3 H 2.153831 1.095824 0.000000 4 H 2.162869 1.095276 1.779512 0.000000 5 H 2.159194 1.094640 1.779698 1.775895 0.000000 6 O 1.438672 2.387042 3.344312 2.651085 2.639258 7 C 2.413219 3.685149 4.536345 3.967947 3.951801 8 C 3.191376 4.466714 5.224644 4.504835 4.998168 9 H 4.125791 5.479277 6.213480 5.580233 5.956341 10 H 3.617971 4.628716 5.469739 4.412159 5.151606 11 H 2.986252 4.276051 4.847341 4.327254 5.003869 12 O 3.216311 4.450850 5.278576 4.889090 4.488905 13 H 1.098832 2.168242 2.505609 3.079503 2.510262 14 H 1.100133 2.164483 2.498241 2.512312 3.074510 6 7 8 9 10 6 O 0.000000 7 C 1.381317 0.000000 8 C 2.433542 1.512358 0.000000 9 H 3.352272 2.144401 1.091053 0.000000 10 H 2.694216 2.139473 1.096008 1.792087 0.000000 11 H 2.736660 2.167976 1.096557 1.784726 1.762203 12 O 2.251235 1.204387 2.409181 2.566865 3.088986 13 H 2.076830 2.686705 3.661098 4.410702 4.314509 14 H 2.094600 2.714067 2.953740 3.890000 3.399600 11 12 13 14 11 H 0.000000 12 O 3.147440 0.000000 13 H 3.470608 3.130125 0.000000 14 H 2.391577 3.685941 1.780200 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.231415 0.100277 0.518405 2 6 0 -2.590425 0.046542 -0.154772 3 1 0 -3.378796 0.256236 0.576891 4 1 0 -2.653805 0.787382 -0.958991 5 1 0 -2.765561 -0.944941 -0.584334 6 8 0 -0.237794 -0.193182 -0.479782 7 6 0 1.084972 -0.211398 -0.082295 8 6 0 1.734839 1.152312 -0.010218 9 1 0 2.777290 1.050345 0.295227 10 1 0 1.676761 1.631240 -0.994336 11 1 0 1.211907 1.807983 0.696235 12 8 0 1.658221 -1.252513 0.112671 13 1 0 -1.162993 -0.643681 1.324181 14 1 0 -1.056045 1.094594 0.955296 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7269107 2.0379081 1.7624795 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.5514455494 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998632 -0.050602 0.001646 0.013110 Ang= -6.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.686553224 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0092 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 -0.000659083 -0.000128992 -0.000344667 2 6 0.000074522 -0.000087101 0.000470145 3 1 -0.000188371 -0.000033719 0.000173524 4 1 0.000286921 -0.000269749 -0.000291230 5 1 0.000195534 0.000273664 -0.000147271 6 8 -0.000019416 0.001029225 -0.000630839 7 6 0.002260999 -0.002304180 0.000090846 8 6 -0.000091151 0.000401810 0.000377802 9 1 -0.000225774 0.000181131 0.000182184 10 1 0.000018780 0.000078377 -0.000369798 11 1 -0.000170960 -0.000691967 0.000625591 12 8 -0.000671347 0.001115619 0.000271916 13 1 -0.000341360 0.000396329 0.000030902 14 1 -0.000469294 0.000039553 -0.000439106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304180 RMS 0.000637392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002177965 RMS 0.000641103 Search for a saddle point. Step number 7 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01079 0.00201 0.00474 0.01334 0.04696 Eigenvalues --- 0.05566 0.05715 0.05810 0.05884 0.07418 Eigenvalues --- 0.07535 0.11317 0.13629 0.15782 0.15998 Eigenvalues --- 0.16000 0.16013 0.16060 0.16459 0.22213 Eigenvalues --- 0.24202 0.24980 0.26476 0.30956 0.32307 Eigenvalues --- 0.35411 0.35505 0.35512 0.35525 0.35584 Eigenvalues --- 0.35815 0.35875 0.36345 0.42245 0.54242 Eigenvalues --- 1.10874 Eigenvectors required to have negative eigenvalues: D14 D13 D17 D15 D16 1 -0.71259 -0.67683 -0.08958 -0.06992 -0.05995 D20 A14 D11 A13 A15 1 -0.05151 -0.04845 0.04443 -0.04365 0.03639 RFO step: Lambda0=1.987991280D-05 Lambda=-1.19596635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02177326 RMS(Int)= 0.00035302 Iteration 2 RMS(Cart)= 0.00039883 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86776 0.00022 0.00000 0.00065 0.00065 2.86841 R2 2.71870 -0.00120 0.00000 -0.00305 -0.00305 2.71564 R3 2.07649 -0.00049 0.00000 -0.00126 -0.00126 2.07523 R4 2.07895 -0.00002 0.00000 0.00034 0.00034 2.07929 R5 2.07081 -0.00012 0.00000 -0.00018 -0.00018 2.07063 R6 2.06977 -0.00047 0.00000 -0.00132 -0.00132 2.06845 R7 2.06857 -0.00036 0.00000 -0.00108 -0.00108 2.06749 R8 2.61031 -0.00140 0.00000 -0.00060 -0.00060 2.60971 R9 2.85794 -0.00034 0.00000 -0.00207 -0.00207 2.85587 R10 2.27596 -0.00093 0.00000 -0.00095 -0.00095 2.27501 R11 2.06179 -0.00014 0.00000 -0.00026 -0.00026 2.06153 R12 2.07116 -0.00014 0.00000 -0.00038 -0.00038 2.07077 R13 2.07219 -0.00039 0.00000 -0.00094 -0.00094 2.07125 A1 1.87916 0.00077 0.00000 0.00438 0.00438 1.88354 A2 1.93593 -0.00005 0.00000 0.00120 0.00120 1.93713 A3 1.92935 0.00032 0.00000 0.00253 0.00253 1.93188 A4 1.90464 -0.00029 0.00000 -0.00038 -0.00039 1.90425 A5 1.92815 -0.00074 0.00000 -0.00727 -0.00728 1.92088 A6 1.88681 -0.00002 0.00000 -0.00059 -0.00060 1.88622 A7 1.91911 0.00036 0.00000 0.00304 0.00304 1.92216 A8 1.93220 -0.00021 0.00000 -0.00167 -0.00167 1.93053 A9 1.92776 -0.00007 0.00000 -0.00112 -0.00112 1.92664 A10 1.89567 -0.00008 0.00000 -0.00040 -0.00040 1.89528 A11 1.89677 -0.00013 0.00000 -0.00041 -0.00041 1.89636 A12 1.89152 0.00012 0.00000 0.00054 0.00054 1.89206 A13 2.05377 -0.00208 0.00000 -0.01154 -0.01154 2.04223 A14 1.99689 -0.00218 0.00000 -0.01105 -0.01106 1.98583 A15 2.11038 0.00160 0.00000 0.00727 0.00726 2.11763 A16 2.17394 0.00055 0.00000 0.00325 0.00324 2.17718 A17 1.91732 0.00042 0.00000 0.00439 0.00439 1.92172 A18 1.90547 0.00049 0.00000 0.00159 0.00158 1.90705 A19 1.94438 -0.00127 0.00000 -0.00850 -0.00850 1.93587 A20 1.92074 -0.00037 0.00000 -0.00178 -0.00178 1.91895 A21 1.90833 0.00053 0.00000 0.00474 0.00475 1.91308 A22 1.86703 0.00019 0.00000 -0.00060 -0.00061 1.86642 D1 3.13245 0.00011 0.00000 -0.00129 -0.00129 3.13116 D2 -1.05600 0.00011 0.00000 -0.00088 -0.00088 -1.05688 D3 1.03916 0.00008 0.00000 -0.00202 -0.00201 1.03715 D4 1.04964 0.00002 0.00000 -0.00422 -0.00423 1.04541 D5 -3.13881 0.00002 0.00000 -0.00382 -0.00382 3.14055 D6 -1.04364 -0.00001 0.00000 -0.00495 -0.00495 -1.04860 D7 -1.04311 -0.00012 0.00000 -0.00593 -0.00593 -1.04904 D8 1.05162 -0.00013 0.00000 -0.00552 -0.00552 1.04610 D9 -3.13639 -0.00015 0.00000 -0.00666 -0.00666 3.14014 D10 -3.13127 0.00008 0.00000 0.00685 0.00684 -3.12443 D11 -1.02862 0.00030 0.00000 0.01066 0.01065 -1.01797 D12 1.04354 -0.00035 0.00000 0.00534 0.00535 1.04889 D13 -1.43125 0.00040 0.00000 -0.02619 -0.02619 -1.45745 D14 1.77508 0.00080 0.00000 -0.01771 -0.01770 1.75738 D15 -3.12701 0.00009 0.00000 -0.02480 -0.02480 3.13137 D16 -1.01929 0.00021 0.00000 -0.02327 -0.02327 -1.04257 D17 1.03885 -0.00002 0.00000 -0.02813 -0.02813 1.01072 D18 -0.05287 -0.00029 0.00000 -0.03349 -0.03349 -0.08636 D19 2.05485 -0.00017 0.00000 -0.03196 -0.03196 2.02290 D20 -2.17019 -0.00040 0.00000 -0.03682 -0.03681 -2.20700 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.088021 0.001800 NO RMS Displacement 0.021717 0.001200 NO Predicted change in Energy=-5.017218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008812 0.039172 0.029111 2 6 0 0.022836 -0.032095 1.545004 3 1 0 1.057867 0.004737 1.902748 4 1 0 -0.527432 0.807269 1.981780 5 1 0 -0.434564 -0.963256 1.892433 6 8 0 -1.382411 -0.026783 -0.388035 7 6 0 -1.627331 0.002336 -1.746829 8 6 0 -1.660812 1.396040 -2.330254 9 1 0 -1.847354 1.348696 -3.404060 10 1 0 -2.450829 1.974884 -1.838725 11 1 0 -0.717014 1.921163 -2.143619 12 8 0 -1.867604 -1.004637 -2.361332 13 1 0 0.542608 -0.799890 -0.415727 14 1 0 0.448830 0.974776 -0.325703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517897 0.000000 3 H 2.156272 1.095731 0.000000 4 H 2.161448 1.094578 1.778616 0.000000 5 H 2.158262 1.094068 1.778895 1.775209 0.000000 6 O 1.437057 2.389851 3.347183 2.653801 2.641199 7 C 2.403107 3.682445 4.530972 3.969915 3.949593 8 C 3.183834 4.460030 5.219698 4.497204 4.990095 9 H 4.108741 5.467854 6.197479 5.571590 5.949280 10 H 3.633076 4.647215 5.494638 4.433852 5.159412 11 H 2.960438 4.238930 4.816220 4.277338 4.968840 12 O 3.202945 4.447365 5.268737 4.893024 4.488856 13 H 1.098167 2.168902 2.507637 3.078309 2.511803 14 H 1.100311 2.166749 2.505572 2.511100 3.075139 6 7 8 9 10 6 O 0.000000 7 C 1.380998 0.000000 8 C 2.423664 1.511263 0.000000 9 H 3.347316 2.146511 1.090916 0.000000 10 H 2.693082 2.139519 1.095805 1.790690 0.000000 11 H 2.705425 2.160560 1.096058 1.787205 1.761239 12 O 2.255107 1.203885 2.409767 2.574076 3.080717 13 H 2.074647 2.669089 3.652750 4.388448 4.322611 14 H 2.088169 2.697348 2.940456 3.858570 3.420158 11 12 13 14 11 H 0.000000 12 O 3.151438 0.000000 13 H 3.460692 3.104259 0.000000 14 H 2.357893 3.664386 1.779421 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225277 0.086978 0.516002 2 6 0 -2.589302 0.049575 -0.148865 3 1 0 -3.374877 0.238885 0.591175 4 1 0 -2.657095 0.810978 -0.932299 5 1 0 -2.765187 -0.930085 -0.603085 6 8 0 -0.235209 -0.180068 -0.490768 7 6 0 1.083251 -0.211514 -0.081096 8 6 0 1.729816 1.152227 -0.003103 9 1 0 2.762792 1.058727 0.335004 10 1 0 1.701360 1.622963 -0.992237 11 1 0 1.177466 1.808739 0.678985 12 8 0 1.654964 -1.253758 0.109188 13 1 0 -1.150838 -0.674117 1.304141 14 1 0 -1.042592 1.070929 0.973332 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7269696 2.0442904 1.7681145 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7822754799 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.004611 0.000085 -0.000196 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.686603318 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0092 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 0.000302938 0.000254234 -0.000198545 2 6 -0.000073928 0.000034712 -0.000082325 3 1 -0.000104956 0.000005214 -0.000102177 4 1 0.000009961 0.000009972 0.000040642 5 1 0.000024275 -0.000047700 0.000026098 6 8 -0.000304309 -0.000389117 -0.000199615 7 6 -0.000361301 -0.000581955 0.000104781 8 6 0.000529635 0.000383216 -0.000301348 9 1 -0.000083497 0.000182663 0.000027897 10 1 -0.000126136 -0.000110249 -0.000091645 11 1 -0.000131910 0.000014774 0.000067045 12 8 0.000127033 0.000328970 0.000518741 13 1 0.000026196 0.000005185 0.000092345 14 1 0.000165997 -0.000089920 0.000098107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581955 RMS 0.000221791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565242 RMS 0.000164919 Search for a saddle point. Step number 8 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01131 0.00164 0.00290 0.01335 0.04765 Eigenvalues --- 0.05568 0.05722 0.05810 0.05895 0.07432 Eigenvalues --- 0.07535 0.11355 0.13636 0.15780 0.15999 Eigenvalues --- 0.16008 0.16040 0.16060 0.16491 0.22313 Eigenvalues --- 0.24019 0.25005 0.26538 0.30963 0.32331 Eigenvalues --- 0.35413 0.35506 0.35514 0.35528 0.35609 Eigenvalues --- 0.35813 0.35896 0.36442 0.42360 0.53798 Eigenvalues --- 1.10951 Eigenvectors required to have negative eigenvalues: D14 D13 D17 D15 D16 1 0.70837 0.66914 0.11809 0.09295 0.09158 D20 D18 D19 A14 D11 1 0.07678 0.05165 0.05027 0.03947 -0.02959 RFO step: Lambda0=3.925680577D-08 Lambda=-2.76236046D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01868830 RMS(Int)= 0.00029046 Iteration 2 RMS(Cart)= 0.00032101 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86841 -0.00012 0.00000 -0.00062 -0.00062 2.86779 R2 2.71564 0.00031 0.00000 0.00091 0.00091 2.71656 R3 2.07523 -0.00003 0.00000 -0.00006 -0.00006 2.07518 R4 2.07929 -0.00004 0.00000 0.00001 0.00001 2.07930 R5 2.07063 -0.00013 0.00000 -0.00065 -0.00065 2.06999 R6 2.06845 0.00002 0.00000 0.00007 0.00007 2.06852 R7 2.06749 0.00004 0.00000 0.00009 0.00009 2.06758 R8 2.60971 -0.00031 0.00000 0.00183 0.00183 2.61153 R9 2.85587 0.00054 0.00000 0.00210 0.00210 2.85797 R10 2.27501 -0.00057 0.00000 -0.00141 -0.00141 2.27360 R11 2.06153 -0.00002 0.00000 -0.00010 -0.00010 2.06144 R12 2.07077 -0.00001 0.00000 0.00004 0.00004 2.07081 R13 2.07125 -0.00010 0.00000 -0.00062 -0.00062 2.07063 A1 1.88354 -0.00027 0.00000 -0.00188 -0.00188 1.88166 A2 1.93713 -0.00002 0.00000 -0.00147 -0.00147 1.93566 A3 1.93188 -0.00004 0.00000 -0.00117 -0.00117 1.93071 A4 1.90425 0.00012 0.00000 0.00112 0.00112 1.90537 A5 1.92088 0.00024 0.00000 0.00411 0.00411 1.92499 A6 1.88622 -0.00002 0.00000 -0.00060 -0.00061 1.88561 A7 1.92216 -0.00012 0.00000 -0.00131 -0.00131 1.92084 A8 1.93053 0.00007 0.00000 0.00102 0.00102 1.93155 A9 1.92664 0.00003 0.00000 0.00008 0.00008 1.92672 A10 1.89528 0.00001 0.00000 -0.00009 -0.00009 1.89519 A11 1.89636 0.00002 0.00000 -0.00014 -0.00014 1.89622 A12 1.89206 -0.00001 0.00000 0.00045 0.00045 1.89250 A13 2.04223 -0.00012 0.00000 -0.00328 -0.00328 2.03895 A14 1.98583 0.00007 0.00000 0.00038 0.00038 1.98621 A15 2.11763 -0.00034 0.00000 -0.00324 -0.00324 2.11439 A16 2.17718 0.00028 0.00000 0.00317 0.00317 2.18034 A17 1.92172 0.00027 0.00000 0.00360 0.00359 1.92531 A18 1.90705 -0.00019 0.00000 -0.00395 -0.00394 1.90310 A19 1.93587 0.00006 0.00000 0.00210 0.00210 1.93797 A20 1.91895 -0.00015 0.00000 -0.00336 -0.00336 1.91559 A21 1.91308 -0.00003 0.00000 0.00168 0.00167 1.91475 A22 1.86642 0.00004 0.00000 -0.00029 -0.00029 1.86614 D1 3.13116 -0.00004 0.00000 -0.00944 -0.00944 3.12172 D2 -1.05688 -0.00006 0.00000 -0.00975 -0.00974 -1.06663 D3 1.03715 -0.00001 0.00000 -0.00848 -0.00848 1.02867 D4 1.04541 -0.00001 0.00000 -0.00878 -0.00878 1.03663 D5 3.14055 -0.00002 0.00000 -0.00909 -0.00909 3.13147 D6 -1.04860 0.00003 0.00000 -0.00782 -0.00782 -1.05641 D7 -1.04904 0.00005 0.00000 -0.00628 -0.00628 -1.05533 D8 1.04610 0.00004 0.00000 -0.00659 -0.00659 1.03951 D9 3.14014 0.00009 0.00000 -0.00532 -0.00532 3.13481 D10 -3.12443 -0.00002 0.00000 0.00369 0.00368 -3.12074 D11 -1.01797 -0.00013 0.00000 0.00145 0.00145 -1.01653 D12 1.04889 0.00006 0.00000 0.00383 0.00383 1.05272 D13 -1.45745 0.00012 0.00000 0.01563 0.01563 -1.44182 D14 1.75738 -0.00001 0.00000 0.01096 0.01096 1.76834 D15 3.13137 -0.00001 0.00000 -0.03942 -0.03942 3.09195 D16 -1.04257 -0.00015 0.00000 -0.04383 -0.04383 -1.08640 D17 1.01072 -0.00019 0.00000 -0.04536 -0.04536 0.96536 D18 -0.08636 0.00009 0.00000 -0.03488 -0.03487 -0.12123 D19 2.02290 -0.00005 0.00000 -0.03929 -0.03928 1.98361 D20 -2.20700 -0.00009 0.00000 -0.04081 -0.04081 -2.24782 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.077283 0.001800 NO RMS Displacement 0.018690 0.001200 NO Predicted change in Energy=-1.394652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011771 0.043655 0.026467 2 6 0 0.026703 -0.032801 1.541622 3 1 0 1.063707 -0.001835 1.893106 4 1 0 -0.517137 0.807430 1.984822 5 1 0 -0.432462 -0.963477 1.888176 6 8 0 -1.388031 -0.027672 -0.382604 7 6 0 -1.636899 0.000668 -1.741680 8 6 0 -1.656091 1.393901 -2.329737 9 1 0 -1.806457 1.347272 -3.409183 10 1 0 -2.468098 1.966073 -1.867028 11 1 0 -0.724455 1.926830 -2.109130 12 8 0 -1.885555 -1.007177 -2.349921 13 1 0 0.541551 -0.792058 -0.422222 14 1 0 0.442973 0.981604 -0.325895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517570 0.000000 3 H 2.154776 1.095389 0.000000 4 H 2.161921 1.094613 1.778311 0.000000 5 H 2.158068 1.094116 1.778568 1.775562 0.000000 6 O 1.437539 2.388335 3.345227 2.657171 2.635390 7 C 2.401923 3.680865 4.528239 3.973859 3.944122 8 C 3.174689 4.455861 5.213232 4.500732 4.984505 9 H 4.089500 5.456698 6.178365 5.572169 5.940491 10 H 3.648912 4.673160 5.521315 4.470509 5.179539 11 H 2.935139 4.210984 4.789067 4.249292 4.941416 12 O 3.203520 4.444125 5.264232 4.894422 4.480497 13 H 1.098136 2.167538 2.501568 3.077831 2.513170 14 H 1.100317 2.165621 2.505280 2.508298 3.074384 6 7 8 9 10 6 O 0.000000 7 C 1.381965 0.000000 8 C 2.425707 1.512374 0.000000 9 H 3.350482 2.150036 1.090865 0.000000 10 H 2.710181 2.137620 1.095827 1.788554 0.000000 11 H 2.690968 2.162793 1.095732 1.787947 1.760808 12 O 2.253286 1.203137 2.412102 2.582968 3.068022 13 H 2.075847 2.667401 3.639596 4.360254 4.330443 14 H 2.091514 2.700472 2.931116 3.834099 3.437820 11 12 13 14 11 H 0.000000 12 O 3.164574 0.000000 13 H 3.441044 3.106951 0.000000 14 H 2.331581 3.670691 1.779008 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.222326 0.097453 0.513890 2 6 0 -2.587359 0.045043 -0.147137 3 1 0 -3.371047 0.237897 0.593483 4 1 0 -2.662524 0.797443 -0.938606 5 1 0 -2.759123 -0.940788 -0.589545 6 8 0 -0.235513 -0.187714 -0.491794 7 6 0 1.083848 -0.213179 -0.081347 8 6 0 1.725975 1.154011 -0.005590 9 1 0 2.746613 1.072678 0.370804 10 1 0 1.734690 1.600809 -1.006155 11 1 0 1.147045 1.825345 0.638443 12 8 0 1.654588 -1.254034 0.114653 13 1 0 -1.146279 -0.649097 1.315627 14 1 0 -1.042806 1.089730 0.954181 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7095959 2.0480892 1.7699878 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.8150317418 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.004256 0.000283 -0.000310 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.686613346 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0092 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 0.000007639 0.000115829 0.000327374 2 6 0.000002075 0.000035968 0.000118354 3 1 0.000106393 0.000045220 0.000103463 4 1 -0.000039576 -0.000043258 0.000005554 5 1 0.000036957 -0.000008069 -0.000009406 6 8 0.000041585 0.000075634 -0.000838941 7 6 0.000945554 0.000111787 0.000878762 8 6 0.000229005 -0.000018396 0.000070044 9 1 -0.000111482 -0.000120195 -0.000000921 10 1 -0.000185907 0.000042923 -0.000016816 11 1 -0.000116365 -0.000040744 -0.000001416 12 8 -0.000610424 -0.000083651 -0.000452797 13 1 -0.000136807 -0.000055377 -0.000074083 14 1 -0.000168648 -0.000057671 -0.000109173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945554 RMS 0.000282300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510359 RMS 0.000186592 Search for a saddle point. Step number 9 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01071 0.00105 0.00321 0.01331 0.04587 Eigenvalues --- 0.05562 0.05727 0.05810 0.05899 0.07416 Eigenvalues --- 0.07547 0.11369 0.13640 0.15780 0.15999 Eigenvalues --- 0.16009 0.16051 0.16055 0.16508 0.22376 Eigenvalues --- 0.24050 0.25017 0.26534 0.30961 0.32320 Eigenvalues --- 0.35417 0.35506 0.35514 0.35529 0.35606 Eigenvalues --- 0.35814 0.35897 0.36440 0.42372 0.53881 Eigenvalues --- 1.10904 Eigenvectors required to have negative eigenvalues: D14 D13 D17 A14 D15 1 -0.71701 -0.68307 -0.04673 -0.04080 -0.03687 D11 D2 A15 D1 D3 1 0.03647 0.03613 0.03518 0.03503 0.03469 RFO step: Lambda0=5.658483886D-06 Lambda=-1.39008568D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01276577 RMS(Int)= 0.00009548 Iteration 2 RMS(Cart)= 0.00010420 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86779 0.00022 0.00000 0.00066 0.00066 2.86846 R2 2.71656 -0.00008 0.00000 -0.00023 -0.00023 2.71632 R3 2.07518 0.00000 0.00000 -0.00012 -0.00012 2.07505 R4 2.07930 -0.00008 0.00000 -0.00029 -0.00029 2.07901 R5 2.06999 0.00014 0.00000 0.00034 0.00034 2.07033 R6 2.06852 -0.00001 0.00000 -0.00012 -0.00012 2.06839 R7 2.06758 -0.00001 0.00000 -0.00012 -0.00012 2.06746 R8 2.61153 -0.00050 0.00000 -0.00015 -0.00015 2.61139 R9 2.85797 -0.00014 0.00000 -0.00103 -0.00103 2.85694 R10 2.27360 0.00043 0.00000 0.00019 0.00019 2.27379 R11 2.06144 0.00002 0.00000 -0.00001 -0.00001 2.06143 R12 2.07081 0.00015 0.00000 0.00050 0.00050 2.07131 R13 2.07063 -0.00012 0.00000 -0.00060 -0.00060 2.07004 A1 1.88166 0.00030 0.00000 0.00148 0.00148 1.88314 A2 1.93566 0.00003 0.00000 0.00109 0.00109 1.93676 A3 1.93071 0.00006 0.00000 0.00083 0.00084 1.93155 A4 1.90537 -0.00016 0.00000 -0.00052 -0.00052 1.90485 A5 1.92499 -0.00025 0.00000 -0.00315 -0.00315 1.92184 A6 1.88561 0.00002 0.00000 0.00019 0.00019 1.88580 A7 1.92084 0.00009 0.00000 0.00077 0.00077 1.92161 A8 1.93155 0.00000 0.00000 -0.00015 -0.00015 1.93140 A9 1.92672 -0.00003 0.00000 -0.00016 -0.00016 1.92656 A10 1.89519 -0.00004 0.00000 -0.00017 -0.00017 1.89502 A11 1.89622 -0.00003 0.00000 -0.00011 -0.00011 1.89611 A12 1.89250 -0.00001 0.00000 -0.00020 -0.00020 1.89231 A13 2.03895 0.00051 0.00000 0.00005 0.00005 2.03900 A14 1.98621 -0.00001 0.00000 -0.00200 -0.00200 1.98420 A15 2.11439 0.00046 0.00000 0.00275 0.00274 2.11713 A16 2.18034 -0.00048 0.00000 -0.00118 -0.00118 2.17916 A17 1.92531 -0.00021 0.00000 -0.00089 -0.00089 1.92442 A18 1.90310 0.00000 0.00000 -0.00150 -0.00150 1.90160 A19 1.93797 0.00009 0.00000 0.00119 0.00119 1.93916 A20 1.91559 -0.00002 0.00000 -0.00172 -0.00172 1.91387 A21 1.91475 0.00011 0.00000 0.00229 0.00229 1.91705 A22 1.86614 0.00003 0.00000 0.00061 0.00061 1.86674 D1 3.12172 0.00006 0.00000 0.00514 0.00514 3.12686 D2 -1.06663 0.00008 0.00000 0.00532 0.00532 -1.06130 D3 1.02867 0.00005 0.00000 0.00488 0.00488 1.03355 D4 1.03663 0.00005 0.00000 0.00421 0.00421 1.04084 D5 3.13147 0.00007 0.00000 0.00440 0.00440 3.13587 D6 -1.05641 0.00004 0.00000 0.00395 0.00395 -1.05246 D7 -1.05533 -0.00003 0.00000 0.00271 0.00271 -1.05261 D8 1.03951 -0.00001 0.00000 0.00290 0.00290 1.04241 D9 3.13481 -0.00004 0.00000 0.00246 0.00245 3.13727 D10 -3.12074 -0.00005 0.00000 -0.00296 -0.00296 -3.12370 D11 -1.01653 0.00007 0.00000 -0.00106 -0.00106 -1.01759 D12 1.05272 -0.00015 0.00000 -0.00303 -0.00302 1.04970 D13 -1.44182 -0.00002 0.00000 -0.01804 -0.01805 -1.45987 D14 1.76834 0.00036 0.00000 -0.01148 -0.01148 1.75687 D15 3.09195 0.00023 0.00000 -0.01161 -0.01161 3.08033 D16 -1.08640 0.00008 0.00000 -0.01523 -0.01523 -1.10163 D17 0.96536 0.00017 0.00000 -0.01471 -0.01471 0.95065 D18 -0.12123 -0.00012 0.00000 -0.01828 -0.01828 -0.13951 D19 1.98361 -0.00027 0.00000 -0.02190 -0.02190 1.96171 D20 -2.24782 -0.00018 0.00000 -0.02138 -0.02138 -2.26919 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.036048 0.001800 NO RMS Displacement 0.012758 0.001200 NO Predicted change in Energy=-4.134043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009031 0.036055 0.026590 2 6 0 0.028607 -0.031023 1.542562 3 1 0 1.065591 -0.004072 1.895002 4 1 0 -0.510472 0.815148 1.980080 5 1 0 -0.436448 -0.956584 1.894711 6 8 0 -1.385281 -0.022489 -0.384107 7 6 0 -1.632047 0.003579 -1.743531 8 6 0 -1.659998 1.397108 -2.329121 9 1 0 -1.796343 1.349828 -3.410393 10 1 0 -2.487174 1.956620 -1.877303 11 1 0 -0.739451 1.942307 -2.093989 12 8 0 -1.879104 -1.003748 -2.353479 13 1 0 0.535473 -0.807671 -0.417706 14 1 0 0.453656 0.967355 -0.332523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517922 0.000000 3 H 2.155779 1.095571 0.000000 4 H 2.162071 1.094547 1.778295 0.000000 5 H 2.158216 1.094052 1.778595 1.775332 0.000000 6 O 1.437416 2.389812 3.346856 2.656371 2.639286 7 C 2.401784 3.682034 4.529484 3.972638 3.948187 8 C 3.182378 4.458797 5.218750 4.497699 4.987755 9 H 4.090640 5.456093 6.178262 5.567454 5.942473 10 H 3.668047 4.687787 5.540463 4.482154 5.188481 11 H 2.943496 4.208140 4.791515 4.233315 4.940153 12 O 3.200483 4.445749 5.264994 4.895025 4.486714 13 H 1.098070 2.168582 2.505078 3.078461 2.512784 14 H 1.100164 2.166418 2.505992 2.510147 3.074800 6 7 8 9 10 6 O 0.000000 7 C 1.381885 0.000000 8 C 2.423593 1.511826 0.000000 9 H 3.348228 2.148909 1.090859 0.000000 10 H 2.713057 2.136237 1.096091 1.787682 0.000000 11 H 2.683509 2.162918 1.095416 1.789126 1.761163 12 O 2.255029 1.203237 2.410956 2.581324 3.059456 13 H 2.075316 2.667224 3.651664 4.364441 4.348348 14 H 2.089053 2.696288 2.939154 3.831719 3.466046 11 12 13 14 11 H 0.000000 12 O 3.169445 0.000000 13 H 3.463775 3.100943 0.000000 14 H 2.340257 3.662141 1.778951 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.224189 0.086010 0.515841 2 6 0 -2.588714 0.050336 -0.148152 3 1 0 -3.373471 0.233887 0.593967 4 1 0 -2.659347 0.816122 -0.927007 5 1 0 -2.763549 -0.927108 -0.607484 6 8 0 -0.235055 -0.179175 -0.492848 7 6 0 1.083337 -0.211925 -0.080079 8 6 0 1.729153 1.152746 -0.001239 9 1 0 2.744736 1.068147 0.387874 10 1 0 1.754242 1.593248 -1.004605 11 1 0 1.144225 1.830039 0.630480 12 8 0 1.653444 -1.254490 0.109173 13 1 0 -1.149841 -0.676681 1.302310 14 1 0 -1.041634 1.068669 0.975640 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7193869 2.0455726 1.7689738 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7918798147 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.33D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.003666 0.000237 0.000391 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.686617640 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0092 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 0.000023321 0.000156022 0.000108150 2 6 -0.000028327 0.000002416 -0.000086540 3 1 0.000004473 0.000022457 -0.000031823 4 1 -0.000046212 0.000011434 0.000001025 5 1 0.000008652 -0.000049454 0.000022759 6 8 -0.000092811 -0.000285762 -0.000600873 7 6 0.000163666 0.000248625 0.000835195 8 6 0.000065330 0.000070054 -0.000111827 9 1 -0.000018071 0.000008243 -0.000053662 10 1 -0.000046849 0.000013324 0.000007562 11 1 -0.000000862 0.000066931 -0.000016394 12 8 -0.000117366 -0.000210202 -0.000099532 13 1 -0.000031216 -0.000069497 0.000036739 14 1 0.000116272 0.000015408 -0.000010778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835195 RMS 0.000183240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557173 RMS 0.000108717 Search for a saddle point. Step number 10 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01007 0.00055 0.00328 0.01313 0.04674 Eigenvalues --- 0.05560 0.05728 0.05810 0.05905 0.07403 Eigenvalues --- 0.07546 0.11371 0.13641 0.15779 0.15999 Eigenvalues --- 0.16009 0.16050 0.16058 0.16533 0.22397 Eigenvalues --- 0.23984 0.25019 0.26545 0.30969 0.32311 Eigenvalues --- 0.35416 0.35505 0.35514 0.35525 0.35609 Eigenvalues --- 0.35812 0.35894 0.36438 0.42388 0.53835 Eigenvalues --- 1.10894 Eigenvectors required to have negative eigenvalues: D14 D13 D19 D3 A14 1 0.71872 0.68358 -0.04011 -0.03448 0.03430 D2 D1 A15 D18 D6 1 -0.03406 -0.03393 -0.03222 -0.02767 -0.02595 RFO step: Lambda0=1.530287425D-07 Lambda=-5.75784070D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01417665 RMS(Int)= 0.00015250 Iteration 2 RMS(Cart)= 0.00015829 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86846 -0.00010 0.00000 -0.00064 -0.00064 2.86782 R2 2.71632 0.00006 0.00000 0.00021 0.00021 2.71653 R3 2.07505 0.00002 0.00000 -0.00004 -0.00004 2.07501 R4 2.07901 0.00007 0.00000 0.00021 0.00021 2.07922 R5 2.07033 -0.00001 0.00000 -0.00010 -0.00010 2.07023 R6 2.06839 0.00003 0.00000 0.00007 0.00007 2.06847 R7 2.06746 0.00005 0.00000 0.00017 0.00017 2.06763 R8 2.61139 -0.00056 0.00000 -0.00133 -0.00133 2.61005 R9 2.85694 0.00021 0.00000 0.00109 0.00109 2.85802 R10 2.27379 0.00025 0.00000 0.00017 0.00017 2.27396 R11 2.06143 0.00005 0.00000 0.00024 0.00024 2.06167 R12 2.07131 0.00005 0.00000 0.00047 0.00047 2.07178 R13 2.07004 0.00003 0.00000 -0.00035 -0.00035 2.06969 A1 1.88314 -0.00011 0.00000 -0.00100 -0.00100 1.88214 A2 1.93676 -0.00000 0.00000 -0.00039 -0.00039 1.93637 A3 1.93155 -0.00000 0.00000 0.00032 0.00032 1.93186 A4 1.90485 0.00002 0.00000 -0.00029 -0.00029 1.90456 A5 1.92184 0.00010 0.00000 0.00116 0.00116 1.92301 A6 1.88580 0.00000 0.00000 0.00021 0.00021 1.88600 A7 1.92161 -0.00005 0.00000 -0.00069 -0.00069 1.92092 A8 1.93140 -0.00001 0.00000 -0.00032 -0.00032 1.93108 A9 1.92656 0.00003 0.00000 0.00064 0.00064 1.92720 A10 1.89502 0.00003 0.00000 0.00018 0.00018 1.89520 A11 1.89611 0.00001 0.00000 0.00006 0.00006 1.89617 A12 1.89231 -0.00000 0.00000 0.00014 0.00014 1.89245 A13 2.03900 0.00024 0.00000 0.00070 0.00070 2.03969 A14 1.98420 0.00023 0.00000 0.00079 0.00079 1.98500 A15 2.11713 -0.00013 0.00000 -0.00052 -0.00052 2.11661 A16 2.17916 -0.00010 0.00000 -0.00039 -0.00039 2.17877 A17 1.92442 -0.00000 0.00000 0.00032 0.00032 1.92473 A18 1.90160 -0.00003 0.00000 -0.00221 -0.00221 1.89939 A19 1.93916 0.00010 0.00000 0.00250 0.00250 1.94165 A20 1.91387 -0.00002 0.00000 -0.00230 -0.00230 1.91157 A21 1.91705 -0.00003 0.00000 0.00159 0.00158 1.91863 A22 1.86674 -0.00002 0.00000 -0.00001 -0.00001 1.86673 D1 3.12686 -0.00001 0.00000 0.00462 0.00462 3.13148 D2 -1.06130 -0.00002 0.00000 0.00420 0.00420 -1.05711 D3 1.03355 -0.00001 0.00000 0.00458 0.00458 1.03814 D4 1.04084 0.00003 0.00000 0.00582 0.00582 1.04666 D5 3.13587 0.00003 0.00000 0.00540 0.00540 3.14127 D6 -1.05246 0.00004 0.00000 0.00578 0.00578 -1.04668 D7 -1.05261 0.00003 0.00000 0.00560 0.00560 -1.04701 D8 1.04241 0.00003 0.00000 0.00519 0.00519 1.04760 D9 3.13727 0.00004 0.00000 0.00557 0.00557 -3.14035 D10 -3.12370 -0.00004 0.00000 -0.00833 -0.00833 -3.13203 D11 -1.01759 -0.00009 0.00000 -0.00956 -0.00956 -1.02715 D12 1.04970 -0.00002 0.00000 -0.00879 -0.00879 1.04091 D13 -1.45987 0.00000 0.00000 -0.00435 -0.00435 -1.46422 D14 1.75687 0.00004 0.00000 -0.00282 -0.00282 1.75404 D15 3.08033 0.00004 0.00000 -0.02437 -0.02437 3.05597 D16 -1.10163 -0.00000 0.00000 -0.02839 -0.02839 -1.13002 D17 0.95065 0.00001 0.00000 -0.02829 -0.02830 0.92235 D18 -0.13951 -0.00000 0.00000 -0.02596 -0.02596 -0.16547 D19 1.96171 -0.00004 0.00000 -0.02998 -0.02998 1.93174 D20 -2.26919 -0.00003 0.00000 -0.02988 -0.02989 -2.29908 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.046270 0.001800 NO RMS Displacement 0.014178 0.001200 NO Predicted change in Energy=-2.817446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006368 0.028888 0.024966 2 6 0 0.030348 -0.028529 1.541021 3 1 0 1.067385 -0.001165 1.893103 4 1 0 -0.507150 0.821781 1.972514 5 1 0 -0.436514 -0.950836 1.899535 6 8 0 -1.383350 -0.023564 -0.384491 7 6 0 -1.632158 0.005339 -1.742768 8 6 0 -1.661674 1.400187 -2.326623 9 1 0 -1.775008 1.354003 -3.410724 10 1 0 -2.506805 1.947494 -1.892840 11 1 0 -0.754509 1.957389 -2.069504 12 8 0 -1.881389 -1.000948 -2.353725 13 1 0 0.531879 -0.821985 -0.413224 14 1 0 0.463293 0.954360 -0.340450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517585 0.000000 3 H 2.154944 1.095517 0.000000 4 H 2.161575 1.094586 1.778401 0.000000 5 H 2.158446 1.094140 1.778659 1.775525 0.000000 6 O 1.437527 2.388757 3.345749 2.652887 2.640663 7 C 2.401797 3.680806 4.528480 3.966805 3.950975 8 C 3.185980 4.456773 5.217052 4.488882 4.988861 9 H 4.085093 5.448897 6.168165 5.556076 5.941607 10 H 3.689338 4.704594 5.559269 4.495199 5.202742 11 H 2.943745 4.194730 4.780950 4.205794 4.930736 12 O 3.199131 4.446277 5.265965 4.891547 4.492260 13 H 1.098047 2.167990 2.505924 3.077873 2.510625 14 H 1.100276 2.166435 2.503340 2.511800 3.075216 6 7 8 9 10 6 O 0.000000 7 C 1.381180 0.000000 8 C 2.424131 1.512401 0.000000 9 H 3.348010 2.149739 1.090987 0.000000 10 H 2.724397 2.135298 1.096339 1.786542 0.000000 11 H 2.675609 2.165068 1.095231 1.790073 1.761206 12 O 2.254154 1.203329 2.411319 2.583478 3.049078 13 H 2.075188 2.671180 3.662078 4.363675 4.369540 14 H 2.090063 2.694076 2.942640 3.820509 3.495384 11 12 13 14 11 H 0.000000 12 O 3.178427 0.000000 13 H 3.481807 3.101844 0.000000 14 H 2.340670 3.657054 1.779158 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225255 0.078611 0.518005 2 6 0 -2.587684 0.054810 -0.150042 3 1 0 -3.373069 0.237590 0.591524 4 1 0 -2.651728 0.826647 -0.923530 5 1 0 -2.767034 -0.918380 -0.616815 6 8 0 -0.235088 -0.178971 -0.491800 7 6 0 1.082839 -0.211024 -0.079857 8 6 0 1.728747 1.154138 0.000723 9 1 0 2.735732 1.072305 0.412473 10 1 0 1.778768 1.581941 -1.007465 11 1 0 1.131055 1.840719 0.609739 12 8 0 1.653951 -1.253709 0.106261 13 1 0 -1.155680 -0.693798 1.295340 14 1 0 -1.040824 1.055209 0.990075 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7167516 2.0457508 1.7692031 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7933227947 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001372 0.000350 0.000072 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.686618879 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0092 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 -0.000132165 -0.000023827 0.000081078 2 6 0.000069042 0.000051220 0.000082153 3 1 0.000028510 -0.000000497 0.000060844 4 1 -0.000006801 -0.000005813 0.000016665 5 1 0.000007825 0.000016003 -0.000020368 6 8 -0.000013795 0.000014109 -0.000323305 7 6 0.000277550 0.000179368 0.000417883 8 6 -0.000126727 -0.000086051 0.000001258 9 1 0.000002810 -0.000028872 0.000015062 10 1 0.000024430 0.000012831 0.000018218 11 1 0.000042305 -0.000005803 -0.000014656 12 8 -0.000130364 -0.000101545 -0.000234837 13 1 -0.000005261 -0.000011282 -0.000055439 14 1 -0.000037359 -0.000009843 -0.000044556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417883 RMS 0.000114427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231238 RMS 0.000073491 Search for a saddle point. Step number 11 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01041 0.00099 0.00327 0.01261 0.04660 Eigenvalues --- 0.05574 0.05730 0.05810 0.05911 0.07392 Eigenvalues --- 0.07546 0.11377 0.13643 0.15777 0.16000 Eigenvalues --- 0.16009 0.16050 0.16063 0.16550 0.22426 Eigenvalues --- 0.23924 0.25023 0.26534 0.30967 0.32262 Eigenvalues --- 0.35418 0.35505 0.35514 0.35523 0.35616 Eigenvalues --- 0.35814 0.35897 0.36470 0.42400 0.53567 Eigenvalues --- 1.10894 Eigenvectors required to have negative eigenvalues: D14 D13 D19 D18 D11 1 0.71538 0.68335 -0.06078 -0.04500 -0.04081 D20 A14 A15 D12 D10 1 -0.04035 0.03773 -0.03492 -0.03367 -0.03293 RFO step: Lambda0=2.924701609D-07 Lambda=-2.62515989D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00561018 RMS(Int)= 0.00003026 Iteration 2 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86782 0.00014 0.00000 0.00033 0.00033 2.86815 R2 2.71653 -0.00004 0.00000 -0.00009 -0.00009 2.71644 R3 2.07501 0.00003 0.00000 0.00004 0.00004 2.07505 R4 2.07922 -0.00001 0.00000 -0.00006 -0.00006 2.07916 R5 2.07023 0.00005 0.00000 0.00008 0.00008 2.07031 R6 2.06847 0.00001 0.00000 -0.00001 -0.00001 2.06846 R7 2.06763 -0.00002 0.00000 -0.00006 -0.00006 2.06756 R8 2.61005 -0.00022 0.00000 -0.00031 -0.00031 2.60974 R9 2.85802 -0.00011 0.00000 -0.00038 -0.00038 2.85765 R10 2.27396 0.00023 0.00000 0.00019 0.00019 2.27415 R11 2.06167 -0.00001 0.00000 -0.00008 -0.00008 2.06158 R12 2.07178 -0.00000 0.00000 -0.00020 -0.00020 2.07159 R13 2.06969 0.00003 0.00000 0.00024 0.00024 2.06993 A1 1.88214 0.00018 0.00000 0.00063 0.00063 1.88278 A2 1.93637 0.00002 0.00000 0.00036 0.00036 1.93673 A3 1.93186 -0.00002 0.00000 -0.00006 -0.00006 1.93180 A4 1.90456 -0.00008 0.00000 -0.00008 -0.00008 1.90447 A5 1.92301 -0.00010 0.00000 -0.00072 -0.00072 1.92229 A6 1.88600 -0.00001 0.00000 -0.00015 -0.00015 1.88586 A7 1.92092 0.00007 0.00000 0.00039 0.00039 1.92132 A8 1.93108 0.00002 0.00000 0.00005 0.00005 1.93113 A9 1.92720 -0.00004 0.00000 -0.00021 -0.00021 1.92699 A10 1.89520 -0.00003 0.00000 -0.00007 -0.00007 1.89513 A11 1.89617 -0.00002 0.00000 -0.00007 -0.00007 1.89610 A12 1.89245 -0.00000 0.00000 -0.00010 -0.00010 1.89235 A13 2.03969 0.00006 0.00000 0.00027 0.00027 2.03996 A14 1.98500 -0.00002 0.00000 -0.00021 -0.00021 1.98479 A15 2.11661 0.00019 0.00000 0.00063 0.00063 2.11724 A16 2.17877 -0.00017 0.00000 -0.00039 -0.00039 2.17838 A17 1.92473 -0.00004 0.00000 -0.00034 -0.00034 1.92440 A18 1.89939 0.00003 0.00000 0.00117 0.00117 1.90056 A19 1.94165 -0.00002 0.00000 -0.00114 -0.00114 1.94051 A20 1.91157 0.00002 0.00000 0.00110 0.00110 1.91268 A21 1.91863 0.00001 0.00000 -0.00075 -0.00075 1.91788 A22 1.86673 0.00000 0.00000 0.00003 0.00003 1.86676 D1 3.13148 0.00001 0.00000 0.00080 0.00080 3.13228 D2 -1.05711 0.00003 0.00000 0.00099 0.00099 -1.05611 D3 1.03814 0.00001 0.00000 0.00076 0.00076 1.03890 D4 1.04666 -0.00001 0.00000 0.00030 0.00030 1.04696 D5 3.14127 0.00000 0.00000 0.00049 0.00049 -3.14143 D6 -1.04668 -0.00001 0.00000 0.00026 0.00026 -1.04642 D7 -1.04701 -0.00001 0.00000 0.00028 0.00028 -1.04673 D8 1.04760 0.00001 0.00000 0.00047 0.00047 1.04807 D9 -3.14035 -0.00001 0.00000 0.00025 0.00025 -3.14010 D10 -3.13203 -0.00005 0.00000 -0.00021 -0.00021 -3.13224 D11 -1.02715 0.00004 0.00000 0.00055 0.00055 -1.02660 D12 1.04091 -0.00008 0.00000 -0.00011 -0.00010 1.04080 D13 -1.46422 0.00001 0.00000 -0.00161 -0.00161 -1.46583 D14 1.75404 0.00009 0.00000 -0.00198 -0.00198 1.75206 D15 3.05597 0.00004 0.00000 0.01209 0.01209 3.06806 D16 -1.13002 0.00006 0.00000 0.01397 0.01397 -1.11605 D17 0.92235 0.00007 0.00000 0.01405 0.01405 0.93640 D18 -0.16547 -0.00003 0.00000 0.01253 0.01253 -0.15294 D19 1.93174 -0.00001 0.00000 0.01441 0.01441 1.94614 D20 -2.29908 0.00000 0.00000 0.01449 0.01449 -2.28459 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.022088 0.001800 NO RMS Displacement 0.005610 0.001200 NO Predicted change in Energy=-1.166337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006630 0.028968 0.025503 2 6 0 0.029195 -0.028422 1.541756 3 1 0 1.065876 0.000194 1.894919 4 1 0 -0.509775 0.821098 1.972959 5 1 0 -0.436821 -0.951322 1.899745 6 8 0 -1.383034 -0.024032 -0.385647 7 6 0 -1.630513 0.005038 -1.743995 8 6 0 -1.662251 1.400053 -2.326817 9 1 0 -1.786697 1.354319 -3.409673 10 1 0 -2.499937 1.950986 -1.883547 11 1 0 -0.749651 1.953126 -2.079678 12 8 0 -1.876778 -1.001181 -2.356465 13 1 0 0.532612 -0.821286 -0.412723 14 1 0 0.462382 0.954875 -0.339546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517761 0.000000 3 H 2.155415 1.095560 0.000000 4 H 2.161761 1.094582 1.778385 0.000000 5 H 2.158429 1.094108 1.778625 1.775431 0.000000 6 O 1.437478 2.389413 3.346451 2.653271 2.641629 7 C 2.401811 3.681292 4.529044 3.967084 3.951755 8 C 3.186592 4.457285 5.217791 4.489038 4.989435 9 H 4.089698 5.452163 6.173291 5.557659 5.943741 10 H 3.681740 4.695451 5.549542 4.484421 5.195492 11 H 2.947244 4.200942 4.786178 4.214604 4.936545 12 O 3.198818 4.446923 5.266520 4.892168 4.493472 13 H 1.098069 2.168421 2.506873 3.078226 2.510820 14 H 1.100244 2.166522 2.503688 2.512103 3.075155 6 7 8 9 10 6 O 0.000000 7 C 1.381014 0.000000 8 C 2.423658 1.512202 0.000000 9 H 3.347764 2.149287 1.090942 0.000000 10 H 2.718799 2.135904 1.096236 1.787116 0.000000 11 H 2.679564 2.164174 1.095357 1.789671 1.761243 12 O 2.254491 1.203430 2.410980 2.581810 3.054058 13 H 2.075102 2.670993 3.662721 4.369686 4.364077 14 H 2.089485 2.693489 2.943042 3.826695 3.485902 11 12 13 14 11 H 0.000000 12 O 3.174107 0.000000 13 H 3.481421 3.100912 0.000000 14 H 2.343840 3.655926 1.779055 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225336 0.077313 0.517929 2 6 0 -2.588123 0.055220 -0.149846 3 1 0 -3.373537 0.237214 0.591946 4 1 0 -2.651983 0.828142 -0.922259 5 1 0 -2.767865 -0.917185 -0.618025 6 8 0 -0.234880 -0.178044 -0.492087 7 6 0 1.082881 -0.210860 -0.080224 8 6 0 1.728985 1.153950 0.001010 9 1 0 2.740365 1.069902 0.401263 10 1 0 1.766606 1.589295 -1.004372 11 1 0 1.137833 1.835378 0.622301 12 8 0 1.654136 -1.253585 0.105877 13 1 0 -1.155446 -0.696434 1.293936 14 1 0 -1.040471 1.052981 0.991674 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7189448 2.0452932 1.7689939 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7904287608 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000675 -0.000129 -0.000012 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -307.686620337 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0092 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 -0.000029443 0.000035497 0.000037556 2 6 0.000007271 0.000016601 -0.000006990 3 1 0.000006933 -0.000002492 0.000002809 4 1 -0.000007164 0.000004506 0.000001799 5 1 -0.000002004 -0.000005621 0.000003498 6 8 -0.000038937 -0.000075339 -0.000168801 7 6 0.000104278 0.000102847 0.000238217 8 6 -0.000014920 -0.000014787 -0.000027919 9 1 -0.000005233 -0.000002681 -0.000004462 10 1 0.000000951 0.000007148 0.000014555 11 1 0.000010854 0.000017423 -0.000004617 12 8 -0.000047074 -0.000068478 -0.000065653 13 1 -0.000004141 -0.000018182 -0.000001941 14 1 0.000018629 0.000003560 -0.000018051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238217 RMS 0.000056108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156002 RMS 0.000028419 Search for a saddle point. Step number 12 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00985 0.00094 0.00322 0.01093 0.04714 Eigenvalues --- 0.05578 0.05731 0.05810 0.05919 0.07385 Eigenvalues --- 0.07548 0.11370 0.13645 0.15776 0.15999 Eigenvalues --- 0.16010 0.16048 0.16069 0.16569 0.22430 Eigenvalues --- 0.23819 0.25029 0.26519 0.30971 0.32231 Eigenvalues --- 0.35418 0.35504 0.35514 0.35523 0.35622 Eigenvalues --- 0.35814 0.35903 0.36494 0.42410 0.53163 Eigenvalues --- 1.10879 Eigenvectors required to have negative eigenvalues: D14 D13 D19 D11 A14 1 0.71639 0.68818 -0.04097 -0.04033 0.03717 A15 D12 D10 D18 R8 1 -0.03544 -0.03245 -0.03210 -0.02744 0.02404 RFO step: Lambda0=3.467932109D-08 Lambda=-6.02016892D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00297012 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86815 0.00000 0.00000 -0.00005 -0.00005 2.86811 R2 2.71644 -0.00000 0.00000 -0.00002 -0.00002 2.71642 R3 2.07505 0.00001 0.00000 0.00003 0.00003 2.07507 R4 2.07916 0.00002 0.00000 0.00004 0.00004 2.07920 R5 2.07031 0.00001 0.00000 0.00000 0.00000 2.07031 R6 2.06846 0.00001 0.00000 0.00002 0.00002 2.06848 R7 2.06756 0.00001 0.00000 0.00003 0.00003 2.06759 R8 2.60974 -0.00016 0.00000 -0.00052 -0.00052 2.60921 R9 2.85765 0.00001 0.00000 0.00006 0.00006 2.85771 R10 2.27415 0.00010 0.00000 0.00016 0.00016 2.27432 R11 2.06158 0.00001 0.00000 -0.00001 -0.00001 2.06158 R12 2.07159 0.00001 0.00000 -0.00004 -0.00004 2.07155 R13 2.06993 0.00002 0.00000 0.00013 0.00013 2.07006 A1 1.88278 0.00001 0.00000 0.00000 0.00000 1.88278 A2 1.93673 0.00001 0.00000 0.00007 0.00007 1.93680 A3 1.93180 -0.00001 0.00000 0.00004 0.00004 1.93185 A4 1.90447 -0.00001 0.00000 -0.00013 -0.00013 1.90434 A5 1.92229 0.00000 0.00000 0.00004 0.00004 1.92232 A6 1.88586 -0.00000 0.00000 -0.00001 -0.00001 1.88584 A7 1.92132 0.00000 0.00000 -0.00005 -0.00005 1.92126 A8 1.93113 -0.00000 0.00000 -0.00004 -0.00004 1.93109 A9 1.92699 0.00000 0.00000 0.00008 0.00008 1.92708 A10 1.89513 0.00000 0.00000 0.00004 0.00004 1.89517 A11 1.89610 -0.00000 0.00000 -0.00002 -0.00002 1.89608 A12 1.89235 -0.00000 0.00000 -0.00001 -0.00001 1.89234 A13 2.03996 0.00002 0.00000 0.00028 0.00028 2.04024 A14 1.98479 0.00003 0.00000 0.00009 0.00009 1.98488 A15 2.11724 0.00001 0.00000 0.00011 0.00011 2.11736 A16 2.17838 -0.00004 0.00000 -0.00021 -0.00021 2.17817 A17 1.92440 -0.00000 0.00000 -0.00013 -0.00013 1.92427 A18 1.90056 -0.00001 0.00000 0.00036 0.00036 1.90091 A19 1.94051 0.00002 0.00000 -0.00024 -0.00024 1.94027 A20 1.91268 0.00001 0.00000 0.00041 0.00041 1.91308 A21 1.91788 -0.00000 0.00000 -0.00028 -0.00028 1.91760 A22 1.86676 -0.00001 0.00000 -0.00009 -0.00009 1.86667 D1 3.13228 -0.00000 0.00000 0.00074 0.00074 3.13302 D2 -1.05611 -0.00000 0.00000 0.00073 0.00073 -1.05538 D3 1.03890 -0.00000 0.00000 0.00075 0.00075 1.03965 D4 1.04696 0.00000 0.00000 0.00087 0.00087 1.04783 D5 -3.14143 0.00000 0.00000 0.00086 0.00086 -3.14057 D6 -1.04642 0.00000 0.00000 0.00087 0.00087 -1.04554 D7 -1.04673 0.00000 0.00000 0.00082 0.00082 -1.04591 D8 1.04807 0.00000 0.00000 0.00080 0.00080 1.04887 D9 -3.14010 0.00000 0.00000 0.00082 0.00082 -3.13928 D10 -3.13224 -0.00003 0.00000 -0.00290 -0.00290 -3.13515 D11 -1.02660 -0.00002 0.00000 -0.00290 -0.00290 -1.02950 D12 1.04080 -0.00003 0.00000 -0.00298 -0.00298 1.03782 D13 -1.46583 -0.00000 0.00000 -0.00117 -0.00117 -1.46700 D14 1.75206 0.00003 0.00000 -0.00115 -0.00115 1.75091 D15 3.06806 0.00002 0.00000 0.00504 0.00504 3.07310 D16 -1.11605 0.00002 0.00000 0.00569 0.00569 -1.11036 D17 0.93640 0.00002 0.00000 0.00565 0.00565 0.94206 D18 -0.15294 -0.00000 0.00000 0.00504 0.00504 -0.14790 D19 1.94614 -0.00001 0.00000 0.00568 0.00568 1.95183 D20 -2.28459 -0.00001 0.00000 0.00565 0.00565 -2.27894 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009856 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-2.836688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006212 0.027434 0.025381 2 6 0 0.028360 -0.027518 1.541729 3 1 0 1.064756 0.002024 1.895659 4 1 0 -0.511271 0.822530 1.971083 5 1 0 -0.437623 -0.949997 1.900892 6 8 0 -1.382294 -0.025683 -0.386802 7 6 0 -1.629158 0.004835 -1.744948 8 6 0 -1.662887 1.400564 -2.326025 9 1 0 -1.791901 1.355989 -3.408390 10 1 0 -2.498009 1.951771 -1.878331 11 1 0 -0.748654 1.952664 -2.082460 12 8 0 -1.873587 -1.000938 -2.359054 13 1 0 0.532930 -0.823795 -0.411105 14 1 0 0.463528 0.952534 -0.340836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517737 0.000000 3 H 2.155356 1.095562 0.000000 4 H 2.161717 1.094591 1.778420 0.000000 5 H 2.158479 1.094123 1.778627 1.775444 0.000000 6 O 1.437470 2.389389 3.346409 2.652880 2.642027 7 C 2.401776 3.681122 4.528930 3.965752 3.952672 8 C 3.187345 4.456372 5.217141 4.486143 4.989312 9 H 4.092008 5.452625 6.174678 5.555477 5.944756 10 H 3.679164 4.690089 5.544169 4.476640 5.191144 11 H 2.949699 4.202334 4.787367 4.214826 4.938550 12 O 3.198463 4.447590 5.267103 4.891935 4.495746 13 H 1.098082 2.168458 2.507185 3.078241 2.510624 14 H 1.100264 2.166546 2.503368 2.512390 3.075231 6 7 8 9 10 6 O 0.000000 7 C 1.380737 0.000000 8 C 2.423530 1.512233 0.000000 9 H 3.347655 2.149219 1.090939 0.000000 10 H 2.716579 2.136178 1.096215 1.787352 0.000000 11 H 2.681532 2.164080 1.095427 1.789547 1.761225 12 O 2.254389 1.203516 2.410953 2.581256 3.056058 13 H 2.075008 2.672151 3.665556 4.374931 4.363842 14 H 2.089518 2.692397 2.943357 3.828790 3.483256 11 12 13 14 11 H 0.000000 12 O 3.172656 0.000000 13 H 3.484912 3.101162 0.000000 14 H 2.345826 3.653952 1.779073 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225537 0.074659 0.518431 2 6 0 -2.587920 0.056556 -0.150231 3 1 0 -3.373484 0.237502 0.591661 4 1 0 -2.650131 0.831892 -0.920371 5 1 0 -2.768887 -0.914173 -0.621443 6 8 0 -0.234762 -0.178146 -0.491902 7 6 0 1.082836 -0.210517 -0.080415 8 6 0 1.728406 1.154540 0.001472 9 1 0 2.741714 1.069965 0.396695 10 1 0 1.760526 1.593237 -1.002620 11 1 0 1.139857 1.833530 0.628007 12 8 0 1.654814 -1.253064 0.105029 13 1 0 -1.156889 -0.702061 1.291593 14 1 0 -1.039832 1.048361 0.995924 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7187656 2.0453303 1.7690741 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7932498908 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000754 -0.000034 -0.000067 Ang= -0.09 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. SCF Done: E(RB3LYP) = -307.686620717 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0092 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 -0.000013281 0.000009536 0.000015315 2 6 0.000010729 0.000013899 0.000004036 3 1 0.000003739 -0.000005726 0.000007713 4 1 0.000002178 0.000001929 0.000000738 5 1 -0.000002159 0.000002893 -0.000001775 6 8 -0.000010312 -0.000034319 -0.000028979 7 6 0.000007352 0.000023427 0.000035966 8 6 0.000018115 -0.000006232 -0.000013358 9 1 -0.000003271 0.000003504 -0.000001260 10 1 -0.000003693 -0.000001910 0.000005307 11 1 -0.000003646 0.000003363 0.000001250 12 8 -0.000007685 -0.000003751 -0.000014322 13 1 0.000001229 -0.000003756 -0.000000195 14 1 0.000000706 -0.000002858 -0.000010436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035966 RMS 0.000011983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025807 RMS 0.000008189 Search for a saddle point. Step number 13 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00964 0.00113 0.00341 0.00804 0.04732 Eigenvalues --- 0.05574 0.05733 0.05810 0.05927 0.07377 Eigenvalues --- 0.07547 0.11373 0.13644 0.15767 0.15999 Eigenvalues --- 0.16009 0.16047 0.16075 0.16588 0.22431 Eigenvalues --- 0.23762 0.25031 0.26495 0.30975 0.32216 Eigenvalues --- 0.35419 0.35504 0.35514 0.35522 0.35625 Eigenvalues --- 0.35812 0.35902 0.36487 0.42419 0.52986 Eigenvalues --- 1.10819 Eigenvectors required to have negative eigenvalues: D14 D13 D11 D12 D10 1 0.71703 0.68543 -0.05618 -0.04795 -0.04748 D19 A14 A15 D18 A19 1 -0.03901 0.03804 -0.03527 -0.02625 0.02281 RFO step: Lambda0=3.677717836D-09 Lambda=-1.65818229D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188531 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86811 0.00001 0.00000 0.00004 0.00004 2.86815 R2 2.71642 0.00001 0.00000 0.00003 0.00003 2.71645 R3 2.07507 0.00000 0.00000 0.00002 0.00002 2.07509 R4 2.07920 0.00000 0.00000 0.00001 0.00001 2.07920 R5 2.07031 0.00001 0.00000 0.00002 0.00002 2.07033 R6 2.06848 0.00000 0.00000 0.00001 0.00001 2.06849 R7 2.06759 -0.00000 0.00000 0.00000 0.00000 2.06760 R8 2.60921 -0.00001 0.00000 -0.00024 -0.00024 2.60897 R9 2.85771 0.00000 0.00000 0.00004 0.00004 2.85775 R10 2.27432 0.00001 0.00000 0.00007 0.00007 2.27438 R11 2.06158 0.00000 0.00000 0.00000 0.00000 2.06158 R12 2.07155 0.00000 0.00000 0.00002 0.00002 2.07156 R13 2.07006 -0.00000 0.00000 0.00002 0.00002 2.07008 A1 1.88278 0.00003 0.00000 0.00014 0.00014 1.88292 A2 1.93680 0.00000 0.00000 0.00009 0.00009 1.93689 A3 1.93185 -0.00001 0.00000 0.00001 0.00001 1.93185 A4 1.90434 -0.00001 0.00000 -0.00012 -0.00012 1.90422 A5 1.92232 -0.00001 0.00000 -0.00008 -0.00008 1.92224 A6 1.88584 -0.00000 0.00000 -0.00005 -0.00005 1.88580 A7 1.92126 0.00001 0.00000 0.00005 0.00005 1.92131 A8 1.93109 0.00000 0.00000 0.00003 0.00003 1.93111 A9 1.92708 -0.00000 0.00000 -0.00002 -0.00002 1.92706 A10 1.89517 -0.00000 0.00000 0.00000 0.00000 1.89517 A11 1.89608 -0.00000 0.00000 -0.00004 -0.00004 1.89604 A12 1.89234 0.00000 0.00000 -0.00002 -0.00002 1.89232 A13 2.04024 -0.00001 0.00000 0.00012 0.00012 2.04036 A14 1.98488 -0.00000 0.00000 -0.00001 -0.00001 1.98488 A15 2.11736 0.00001 0.00000 0.00014 0.00014 2.11750 A16 2.17817 -0.00001 0.00000 -0.00015 -0.00015 2.17802 A17 1.92427 0.00001 0.00000 -0.00001 -0.00001 1.92426 A18 1.90091 -0.00001 0.00000 -0.00005 -0.00005 1.90086 A19 1.94027 0.00001 0.00000 0.00004 0.00004 1.94031 A20 1.91308 0.00000 0.00000 0.00004 0.00004 1.91312 A21 1.91760 -0.00000 0.00000 0.00001 0.00001 1.91760 A22 1.86667 -0.00000 0.00000 -0.00002 -0.00002 1.86665 D1 3.13302 -0.00000 0.00000 0.00003 0.00003 3.13306 D2 -1.05538 -0.00000 0.00000 0.00009 0.00009 -1.05529 D3 1.03965 -0.00000 0.00000 0.00007 0.00007 1.03972 D4 1.04783 -0.00001 0.00000 0.00003 0.00003 1.04786 D5 -3.14057 -0.00000 0.00000 0.00009 0.00009 -3.14049 D6 -1.04554 -0.00000 0.00000 0.00007 0.00007 -1.04547 D7 -1.04591 -0.00000 0.00000 0.00003 0.00003 -1.04588 D8 1.04887 0.00000 0.00000 0.00008 0.00008 1.04895 D9 -3.13928 -0.00000 0.00000 0.00006 0.00006 -3.13922 D10 -3.13515 -0.00002 0.00000 -0.00268 -0.00268 -3.13782 D11 -1.02950 -0.00001 0.00000 -0.00255 -0.00255 -1.03204 D12 1.03782 -0.00002 0.00000 -0.00272 -0.00272 1.03510 D13 -1.46700 0.00000 0.00000 -0.00082 -0.00082 -1.46782 D14 1.75091 0.00000 0.00000 -0.00060 -0.00060 1.75031 D15 3.07310 0.00000 0.00000 0.00058 0.00058 3.07368 D16 -1.11036 0.00000 0.00000 0.00059 0.00059 -1.10977 D17 0.94206 -0.00000 0.00000 0.00055 0.00055 0.94261 D18 -0.14790 0.00000 0.00000 0.00037 0.00037 -0.14752 D19 1.95183 -0.00000 0.00000 0.00038 0.00038 1.95221 D20 -2.27894 -0.00001 0.00000 0.00034 0.00034 -2.27859 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004819 0.001800 NO RMS Displacement 0.001885 0.001200 NO Predicted change in Energy=-8.107025D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005921 0.025889 0.025136 2 6 0 0.028138 -0.026620 1.541603 3 1 0 1.064432 0.002905 1.895866 4 1 0 -0.511186 0.824399 1.969432 5 1 0 -0.438457 -0.948272 1.902097 6 8 0 -1.381864 -0.027058 -0.387589 7 6 0 -1.628396 0.004691 -1.745639 8 6 0 -1.663327 1.401039 -2.325213 9 1 0 -1.792620 1.357523 -3.407590 10 1 0 -2.498745 1.951104 -1.876647 11 1 0 -0.749452 1.953605 -2.081311 12 8 0 -1.871938 -1.000561 -2.361020 13 1 0 0.532826 -0.826345 -0.409893 14 1 0 0.464489 0.950113 -0.342440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517758 0.000000 3 H 2.155415 1.095573 0.000000 4 H 2.161758 1.094596 1.778437 0.000000 5 H 2.158485 1.094125 1.778610 1.775439 0.000000 6 O 1.437485 2.389537 3.346555 2.653038 2.642218 7 C 2.401774 3.681174 4.529005 3.965077 3.953488 8 C 3.187816 4.455505 5.216604 4.483740 4.988960 9 H 4.092572 5.452111 6.174494 5.553257 5.945016 10 H 3.679321 4.688386 5.542885 4.473498 5.189420 11 H 2.950601 4.201362 4.786788 4.211935 4.938132 12 O 3.198337 4.448519 5.267855 4.892335 4.497974 13 H 1.098091 2.168550 2.507347 3.078329 2.510688 14 H 1.100267 2.166570 2.503427 2.512469 3.075243 6 7 8 9 10 6 O 0.000000 7 C 1.380610 0.000000 8 C 2.423441 1.512255 0.000000 9 H 3.347564 2.149234 1.090940 0.000000 10 H 2.716218 2.136164 1.096224 1.787383 0.000000 11 H 2.681727 2.164136 1.095438 1.789561 1.761227 12 O 2.254398 1.203552 2.410909 2.581115 3.056114 13 H 2.074945 2.673147 3.667803 4.377575 4.365320 14 H 2.089478 2.691274 2.943183 3.828272 3.483753 11 12 13 14 11 H 0.000000 12 O 3.172587 0.000000 13 H 3.487979 3.101635 0.000000 14 H 2.346129 3.652217 1.779051 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225711 0.072311 0.518776 2 6 0 -2.587865 0.057683 -0.150484 3 1 0 -3.373572 0.237237 0.591611 4 1 0 -2.648947 0.835359 -0.918358 5 1 0 -2.769683 -0.911450 -0.624650 6 8 0 -0.234649 -0.178460 -0.491806 7 6 0 1.082879 -0.210230 -0.080474 8 6 0 1.727662 1.155193 0.001927 9 1 0 2.741261 1.070975 0.396483 10 1 0 1.758871 1.594532 -1.001922 11 1 0 1.139080 1.833450 0.629243 12 8 0 1.655706 -1.252465 0.104331 13 1 0 -1.158093 -0.706804 1.289627 14 1 0 -1.039159 1.044364 0.999297 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7187073 2.0452387 1.7690440 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7920375332 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000557 0.000006 -0.000093 Ang= -0.06 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. SCF Done: E(RB3LYP) = -307.686620851 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0092 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 -0.000002142 0.000006245 -0.000004835 2 6 -0.000000163 0.000005888 -0.000005525 3 1 -0.000002501 -0.000006166 -0.000001903 4 1 0.000005313 0.000000727 -0.000003322 5 1 -0.000003920 0.000002703 0.000000719 6 8 0.000004482 -0.000024488 0.000053837 7 6 -0.000032042 0.000001643 -0.000064445 8 6 0.000018437 -0.000002895 0.000000527 9 1 -0.000000801 0.000004212 0.000001352 10 1 0.000000480 -0.000002301 -0.000000523 11 1 -0.000005757 -0.000001097 0.000002104 12 8 0.000015003 0.000015414 0.000018976 13 1 0.000003593 0.000003265 0.000007977 14 1 0.000000018 -0.000003147 -0.000004939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064445 RMS 0.000015661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042041 RMS 0.000009382 Search for a saddle point. Step number 14 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01017 0.00112 0.00325 0.00457 0.04767 Eigenvalues --- 0.05575 0.05736 0.05811 0.05935 0.07371 Eigenvalues --- 0.07544 0.11390 0.13643 0.15758 0.15999 Eigenvalues --- 0.16011 0.16048 0.16084 0.16604 0.22463 Eigenvalues --- 0.23712 0.25039 0.26479 0.30985 0.32216 Eigenvalues --- 0.35421 0.35503 0.35514 0.35522 0.35630 Eigenvalues --- 0.35812 0.35903 0.36491 0.42425 0.52863 Eigenvalues --- 1.10780 Eigenvectors required to have negative eigenvalues: D14 D13 D19 D18 D11 1 0.72006 0.68163 -0.05820 -0.04380 -0.04264 A14 D12 D10 D20 A15 1 0.03972 -0.03635 -0.03597 -0.03456 -0.03322 RFO step: Lambda0=3.912580832D-10 Lambda=-1.31715094D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210990 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86815 -0.00001 0.00000 -0.00005 -0.00005 2.86810 R2 2.71645 -0.00000 0.00000 0.00001 0.00001 2.71646 R3 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 R4 2.07920 -0.00000 0.00000 0.00001 0.00001 2.07921 R5 2.07033 -0.00000 0.00000 -0.00001 -0.00001 2.07033 R6 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06849 R7 2.06760 -0.00000 0.00000 0.00002 0.00002 2.06761 R8 2.60897 0.00004 0.00000 -0.00006 -0.00006 2.60892 R9 2.85775 -0.00000 0.00000 0.00004 0.00004 2.85778 R10 2.27438 -0.00003 0.00000 0.00001 0.00001 2.27440 R11 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R12 2.07156 -0.00000 0.00000 0.00001 0.00001 2.07157 R13 2.07008 -0.00001 0.00000 0.00000 0.00000 2.07008 A1 1.88292 -0.00000 0.00000 -0.00001 -0.00001 1.88290 A2 1.93689 -0.00000 0.00000 0.00001 0.00001 1.93690 A3 1.93185 0.00000 0.00000 0.00002 0.00002 1.93187 A4 1.90422 0.00000 0.00000 -0.00004 -0.00004 1.90418 A5 1.92224 0.00000 0.00000 0.00006 0.00006 1.92230 A6 1.88580 -0.00000 0.00000 -0.00003 -0.00003 1.88576 A7 1.92131 -0.00000 0.00000 -0.00005 -0.00005 1.92126 A8 1.93111 -0.00000 0.00000 0.00003 0.00003 1.93114 A9 1.92706 0.00000 0.00000 0.00001 0.00001 1.92707 A10 1.89517 0.00000 0.00000 0.00003 0.00003 1.89521 A11 1.89604 -0.00000 0.00000 -0.00003 -0.00003 1.89601 A12 1.89232 0.00000 0.00000 0.00000 0.00000 1.89233 A13 2.04036 -0.00003 0.00000 -0.00002 -0.00002 2.04035 A14 1.98488 -0.00001 0.00000 -0.00000 -0.00000 1.98487 A15 2.11750 -0.00001 0.00000 0.00000 0.00000 2.11750 A16 2.17802 0.00002 0.00000 -0.00001 -0.00001 2.17801 A17 1.92426 0.00001 0.00000 0.00002 0.00002 1.92428 A18 1.90086 -0.00001 0.00000 -0.00006 -0.00006 1.90080 A19 1.94031 0.00000 0.00000 0.00006 0.00006 1.94037 A20 1.91312 -0.00000 0.00000 0.00001 0.00001 1.91313 A21 1.91760 -0.00000 0.00000 -0.00000 -0.00000 1.91760 A22 1.86665 -0.00000 0.00000 -0.00004 -0.00004 1.86661 D1 3.13306 -0.00000 0.00000 -0.00073 -0.00073 3.13232 D2 -1.05529 -0.00000 0.00000 -0.00070 -0.00070 -1.05599 D3 1.03972 -0.00000 0.00000 -0.00067 -0.00067 1.03905 D4 1.04786 -0.00000 0.00000 -0.00068 -0.00068 1.04718 D5 -3.14049 -0.00000 0.00000 -0.00065 -0.00065 -3.14113 D6 -1.04547 -0.00000 0.00000 -0.00062 -0.00062 -1.04609 D7 -1.04588 -0.00000 0.00000 -0.00066 -0.00066 -1.04654 D8 1.04895 -0.00000 0.00000 -0.00063 -0.00063 1.04833 D9 -3.13922 -0.00000 0.00000 -0.00060 -0.00060 -3.13982 D10 -3.13782 -0.00001 0.00000 -0.00322 -0.00322 -3.14105 D11 -1.03204 -0.00001 0.00000 -0.00324 -0.00324 -1.03528 D12 1.03510 -0.00001 0.00000 -0.00327 -0.00327 1.03183 D13 -1.46782 0.00000 0.00000 -0.00019 -0.00019 -1.46801 D14 1.75031 -0.00001 0.00000 -0.00006 -0.00006 1.75025 D15 3.07368 -0.00000 0.00000 0.00032 0.00032 3.07400 D16 -1.10977 -0.00001 0.00000 0.00031 0.00031 -1.10946 D17 0.94261 -0.00001 0.00000 0.00027 0.00027 0.94288 D18 -0.14752 0.00001 0.00000 0.00018 0.00018 -0.14734 D19 1.95221 0.00000 0.00000 0.00017 0.00017 1.95238 D20 -2.27859 0.00000 0.00000 0.00013 0.00013 -2.27846 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004747 0.001800 NO RMS Displacement 0.002110 0.001200 NO Predicted change in Energy=-6.566191D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005656 0.024304 0.024743 2 6 0 0.027839 -0.025536 1.541286 3 1 0 1.064057 0.003602 1.895796 4 1 0 -0.510811 0.826744 1.967449 5 1 0 -0.439731 -0.946120 1.903272 6 8 0 -1.381472 -0.029027 -0.388372 7 6 0 -1.627683 0.004346 -1.746408 8 6 0 -1.663672 1.401465 -2.324107 9 1 0 -1.792980 1.359332 -3.406536 10 1 0 -2.499502 1.950254 -1.874733 11 1 0 -0.750242 1.954452 -2.079488 12 8 0 -1.870338 -1.000268 -2.363193 13 1 0 0.532986 -0.828857 -0.408600 14 1 0 0.465184 0.947720 -0.344317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517732 0.000000 3 H 2.155355 1.095570 0.000000 4 H 2.161759 1.094596 1.778456 0.000000 5 H 2.158475 1.094134 1.778596 1.775448 0.000000 6 O 1.437490 2.389508 3.346505 2.653354 2.641887 7 C 2.401738 3.681111 4.528920 3.964401 3.954085 8 C 3.187897 4.454078 5.215564 4.480720 4.987978 9 H 4.092738 5.451072 6.173766 5.550435 5.944784 10 H 3.679206 4.686191 5.541236 4.469847 5.187000 11 H 2.950876 4.199497 4.785435 4.207940 4.936813 12 O 3.198285 4.449510 5.268531 4.892929 4.500255 13 H 1.098091 2.168537 2.507043 3.078333 2.510912 14 H 1.100270 2.166564 2.503621 2.512263 3.075250 6 7 8 9 10 6 O 0.000000 7 C 1.380579 0.000000 8 C 2.423431 1.512274 0.000000 9 H 3.347566 2.149264 1.090939 0.000000 10 H 2.716029 2.136140 1.096229 1.787395 0.000000 11 H 2.681887 2.164199 1.095440 1.789560 1.761208 12 O 2.254378 1.203559 2.410925 2.581136 3.056145 13 H 2.074918 2.674406 3.669988 4.380173 4.366805 14 H 2.089525 2.689964 2.942360 3.826998 3.483764 11 12 13 14 11 H 0.000000 12 O 3.172614 0.000000 13 H 3.490753 3.102545 0.000000 14 H 2.345546 3.650368 1.779033 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225789 0.069916 0.519147 2 6 0 -2.587634 0.058826 -0.150753 3 1 0 -3.373469 0.236562 0.591640 4 1 0 -2.647683 0.839151 -0.916017 5 1 0 -2.770162 -0.908538 -0.628266 6 8 0 -0.234591 -0.179291 -0.491694 7 6 0 1.082982 -0.209931 -0.080526 8 6 0 1.726455 1.156105 0.002298 9 1 0 2.740296 1.072715 0.396405 10 1 0 1.756809 1.595917 -1.001377 11 1 0 1.137470 1.833537 0.630129 12 8 0 1.656887 -1.251681 0.103713 13 1 0 -1.159453 -0.711441 1.287837 14 1 0 -1.038263 1.040374 1.002509 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7179712 2.0453532 1.7691400 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7938129213 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000513 0.000005 -0.000144 Ang= -0.06 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. SCF Done: E(RB3LYP) = -307.686620952 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0092 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 -0.000008484 -0.000005655 -0.000007185 2 6 0.000006025 0.000004378 0.000006100 3 1 -0.000001891 -0.000003962 0.000004376 4 1 0.000005114 -0.000001137 -0.000001535 5 1 -0.000001259 0.000005217 -0.000002756 6 8 0.000019963 0.000001437 0.000063291 7 6 -0.000045690 -0.000014963 -0.000087464 8 6 0.000014261 -0.000002844 0.000010329 9 1 0.000001101 0.000002170 0.000001571 10 1 0.000001329 -0.000003398 -0.000004891 11 1 -0.000004842 -0.000005233 0.000002257 12 8 0.000017846 0.000022841 0.000016589 13 1 0.000002297 0.000006032 0.000001193 14 1 -0.000005769 -0.000004882 -0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087464 RMS 0.000019736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062952 RMS 0.000011390 Search for a saddle point. Step number 15 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00998 0.00114 0.00238 0.00385 0.04818 Eigenvalues --- 0.05579 0.05737 0.05811 0.05942 0.07366 Eigenvalues --- 0.07538 0.11390 0.13643 0.15746 0.15999 Eigenvalues --- 0.16012 0.16048 0.16085 0.16619 0.22440 Eigenvalues --- 0.23554 0.25047 0.26472 0.30992 0.32203 Eigenvalues --- 0.35423 0.35503 0.35515 0.35523 0.35638 Eigenvalues --- 0.35812 0.35913 0.36534 0.42440 0.52464 Eigenvalues --- 1.10778 Eigenvectors required to have negative eigenvalues: D14 D13 D19 D18 D20 1 0.71650 0.68576 -0.06508 -0.04900 -0.04387 A14 A15 D16 A19 R8 1 0.03863 -0.03512 -0.03171 0.02499 0.02024 RFO step: Lambda0=8.236350013D-10 Lambda=-6.03905130D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137525 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86810 0.00001 0.00000 0.00003 0.00003 2.86813 R2 2.71646 -0.00000 0.00000 0.00000 0.00000 2.71646 R3 2.07509 -0.00000 0.00000 0.00000 0.00000 2.07509 R4 2.07921 -0.00001 0.00000 -0.00001 -0.00001 2.07920 R5 2.07033 -0.00000 0.00000 0.00001 0.00001 2.07033 R6 2.06849 -0.00000 0.00000 -0.00000 -0.00000 2.06848 R7 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R8 2.60892 0.00006 0.00000 0.00007 0.00007 2.60899 R9 2.85778 -0.00001 0.00000 -0.00001 -0.00001 2.85778 R10 2.27440 -0.00003 0.00000 -0.00002 -0.00002 2.27438 R11 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R12 2.07157 -0.00000 0.00000 0.00001 0.00001 2.07158 R13 2.07008 -0.00001 0.00000 -0.00003 -0.00003 2.07005 A1 1.88290 0.00001 0.00000 0.00008 0.00008 1.88298 A2 1.93690 -0.00000 0.00000 0.00004 0.00004 1.93694 A3 1.93187 -0.00000 0.00000 -0.00000 -0.00000 1.93187 A4 1.90418 -0.00000 0.00000 -0.00004 -0.00004 1.90414 A5 1.92230 -0.00001 0.00000 -0.00003 -0.00003 1.92227 A6 1.88576 -0.00000 0.00000 -0.00004 -0.00004 1.88572 A7 1.92126 0.00001 0.00000 0.00004 0.00004 1.92130 A8 1.93114 -0.00000 0.00000 0.00005 0.00005 1.93119 A9 1.92707 -0.00000 0.00000 -0.00005 -0.00005 1.92701 A10 1.89521 -0.00000 0.00000 0.00000 0.00000 1.89521 A11 1.89601 -0.00000 0.00000 -0.00003 -0.00003 1.89598 A12 1.89233 0.00000 0.00000 -0.00001 -0.00001 1.89232 A13 2.04035 -0.00002 0.00000 -0.00005 -0.00005 2.04030 A14 1.98487 -0.00002 0.00000 -0.00005 -0.00005 1.98482 A15 2.11750 0.00000 0.00000 0.00004 0.00004 2.11754 A16 2.17801 0.00001 0.00000 0.00001 0.00001 2.17801 A17 1.92428 0.00000 0.00000 0.00002 0.00002 1.92430 A18 1.90080 -0.00000 0.00000 -0.00011 -0.00011 1.90069 A19 1.94037 -0.00001 0.00000 0.00009 0.00009 1.94047 A20 1.91313 -0.00000 0.00000 -0.00010 -0.00010 1.91304 A21 1.91760 0.00000 0.00000 0.00008 0.00008 1.91768 A22 1.86661 0.00000 0.00000 0.00001 0.00001 1.86663 D1 3.13232 -0.00000 0.00000 -0.00072 -0.00072 3.13160 D2 -1.05599 0.00000 0.00000 -0.00066 -0.00066 -1.05666 D3 1.03905 -0.00000 0.00000 -0.00068 -0.00068 1.03837 D4 1.04718 -0.00000 0.00000 -0.00075 -0.00075 1.04644 D5 -3.14113 -0.00000 0.00000 -0.00069 -0.00069 3.14136 D6 -1.04609 -0.00000 0.00000 -0.00070 -0.00070 -1.04679 D7 -1.04654 -0.00000 0.00000 -0.00071 -0.00071 -1.04726 D8 1.04833 -0.00000 0.00000 -0.00065 -0.00065 1.04767 D9 -3.13982 -0.00000 0.00000 -0.00066 -0.00066 -3.14048 D10 -3.14105 -0.00000 0.00000 -0.00168 -0.00168 3.14046 D11 -1.03528 0.00000 0.00000 -0.00161 -0.00161 -1.03690 D12 1.03183 -0.00001 0.00000 -0.00171 -0.00171 1.03012 D13 -1.46801 0.00000 0.00000 -0.00012 -0.00012 -1.46813 D14 1.75025 -0.00001 0.00000 -0.00005 -0.00005 1.75020 D15 3.07400 -0.00001 0.00000 -0.00123 -0.00123 3.07277 D16 -1.10946 -0.00001 0.00000 -0.00141 -0.00141 -1.11087 D17 0.94288 -0.00001 0.00000 -0.00141 -0.00141 0.94147 D18 -0.14734 0.00000 0.00000 -0.00130 -0.00130 -0.14864 D19 1.95238 0.00000 0.00000 -0.00148 -0.00148 1.95090 D20 -2.27846 0.00000 0.00000 -0.00148 -0.00148 -2.27994 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004213 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-2.978343D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005555 0.023415 0.024503 2 6 0 0.027888 -0.024937 1.541112 3 1 0 1.064122 0.003549 1.895640 4 1 0 -0.509975 0.828241 1.966468 5 1 0 -0.440542 -0.944739 1.903962 6 8 0 -1.381343 -0.029979 -0.388701 7 6 0 -1.627453 0.004190 -1.746774 8 6 0 -1.663865 1.401697 -2.323498 9 1 0 -1.791809 1.360271 -3.406118 10 1 0 -2.500835 1.949328 -1.874818 11 1 0 -0.751309 1.955380 -2.077259 12 8 0 -1.869776 -1.000065 -2.364255 13 1 0 0.532898 -0.830280 -0.408020 14 1 0 0.465532 0.946341 -0.345452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517748 0.000000 3 H 2.155402 1.095574 0.000000 4 H 2.161807 1.094595 1.778458 0.000000 5 H 2.158449 1.094131 1.778576 1.775440 0.000000 6 O 1.437491 2.389589 3.346586 2.653798 2.641628 7 C 2.401738 3.681195 4.528991 3.964339 3.954377 8 C 3.187909 4.453373 5.215157 4.479299 4.987354 9 H 4.092315 5.450246 6.172979 5.548948 5.944404 10 H 3.680079 4.686229 5.541780 4.469433 5.186483 11 H 2.950600 4.197787 4.784283 4.204808 4.935321 12 O 3.198280 4.450157 5.268938 4.893559 4.501494 13 H 1.098091 2.168578 2.506855 3.078387 2.511164 14 H 1.100265 2.166573 2.503929 2.512077 3.075227 6 7 8 9 10 6 O 0.000000 7 C 1.380616 0.000000 8 C 2.423418 1.512270 0.000000 9 H 3.347548 2.149276 1.090940 0.000000 10 H 2.716517 2.136060 1.096235 1.787340 0.000000 11 H 2.681384 2.164252 1.095426 1.789598 1.761210 12 O 2.254428 1.203550 2.410917 2.581229 3.055602 13 H 2.074891 2.675018 3.671042 4.380795 4.368210 14 H 2.089503 2.689227 2.941828 3.825520 3.484864 11 12 13 14 11 H 0.000000 12 O 3.173009 0.000000 13 H 3.492199 3.102986 0.000000 14 H 2.344786 3.649346 1.778999 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225826 0.068617 0.519294 2 6 0 -2.587589 0.059425 -0.150839 3 1 0 -3.373510 0.235826 0.591787 4 1 0 -2.647292 0.841357 -0.914484 5 1 0 -2.770338 -0.906882 -0.630397 6 8 0 -0.234556 -0.179719 -0.491693 7 6 0 1.083077 -0.209775 -0.080546 8 6 0 1.725786 1.156601 0.002539 9 1 0 2.739242 1.073858 0.397775 10 1 0 1.757127 1.595933 -1.001322 11 1 0 1.135769 1.834062 0.629343 12 8 0 1.657575 -1.251240 0.103396 13 1 0 -1.160092 -0.713911 1.286845 14 1 0 -1.037747 1.038217 1.004147 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7177052 2.0453384 1.7691384 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7929047425 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000261 0.000015 -0.000083 Ang= -0.03 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. SCF Done: E(RB3LYP) = -307.686621000 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0092 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 -0.000004400 -0.000005389 -0.000009088 2 6 -0.000000457 0.000000032 -0.000001623 3 1 -0.000003389 -0.000001289 -0.000001545 4 1 0.000002468 -0.000001308 -0.000002589 5 1 -0.000000767 0.000001931 -0.000000317 6 8 0.000013614 0.000004469 0.000052731 7 6 -0.000030208 -0.000008397 -0.000064881 8 6 0.000006203 -0.000002679 0.000008594 9 1 0.000001005 0.000001561 0.000001382 10 1 0.000002805 -0.000001226 -0.000003848 11 1 -0.000002483 -0.000003981 0.000001344 12 8 0.000015080 0.000013851 0.000016229 13 1 0.000001982 0.000004689 0.000003672 14 1 -0.000001454 -0.000002264 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064881 RMS 0.000014840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041367 RMS 0.000008037 Search for a saddle point. Step number 16 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00971 0.00102 0.00229 0.00369 0.04837 Eigenvalues --- 0.05585 0.05739 0.05811 0.05950 0.07365 Eigenvalues --- 0.07537 0.11399 0.13644 0.15741 0.15999 Eigenvalues --- 0.16013 0.16049 0.16091 0.16641 0.22398 Eigenvalues --- 0.23441 0.25059 0.26436 0.30997 0.32179 Eigenvalues --- 0.35424 0.35504 0.35515 0.35523 0.35644 Eigenvalues --- 0.35813 0.35919 0.36550 0.42449 0.52038 Eigenvalues --- 1.10742 Eigenvectors required to have negative eigenvalues: D14 D13 A14 D19 A15 1 0.71522 0.69317 0.03763 -0.03656 -0.03446 D18 R8 A19 A13 A5 1 -0.02303 0.02258 0.02239 0.01907 0.01551 RFO step: Lambda0=1.600281517D-09 Lambda=-1.87647578D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049265 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86813 -0.00001 0.00000 -0.00002 -0.00002 2.86811 R2 2.71646 -0.00001 0.00000 -0.00002 -0.00002 2.71644 R3 2.07509 -0.00000 0.00000 -0.00001 -0.00001 2.07508 R4 2.07920 -0.00000 0.00000 -0.00000 -0.00000 2.07920 R5 2.07033 -0.00000 0.00000 -0.00001 -0.00001 2.07033 R6 2.06848 -0.00000 0.00000 -0.00001 -0.00001 2.06848 R7 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R8 2.60899 0.00004 0.00000 0.00011 0.00011 2.60910 R9 2.85778 -0.00001 0.00000 -0.00003 -0.00003 2.85775 R10 2.27438 -0.00002 0.00000 -0.00003 -0.00003 2.27435 R11 2.06158 -0.00000 0.00000 0.00000 0.00000 2.06158 R12 2.07158 -0.00000 0.00000 0.00000 0.00000 2.07159 R13 2.07005 -0.00000 0.00000 -0.00002 -0.00002 2.07003 A1 1.88298 -0.00000 0.00000 -0.00002 -0.00002 1.88296 A2 1.93694 -0.00000 0.00000 -0.00002 -0.00002 1.93692 A3 1.93187 0.00000 0.00000 -0.00000 -0.00000 1.93187 A4 1.90414 0.00000 0.00000 0.00004 0.00004 1.90418 A5 1.92227 0.00000 0.00000 0.00002 0.00002 1.92230 A6 1.88572 -0.00000 0.00000 -0.00002 -0.00002 1.88570 A7 1.92130 -0.00000 0.00000 -0.00001 -0.00001 1.92129 A8 1.93119 -0.00000 0.00000 0.00001 0.00001 1.93120 A9 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A10 1.89521 0.00000 0.00000 0.00001 0.00001 1.89521 A11 1.89598 0.00000 0.00000 -0.00000 -0.00000 1.89598 A12 1.89232 0.00000 0.00000 0.00000 0.00000 1.89232 A13 2.04030 -0.00002 0.00000 -0.00010 -0.00010 2.04020 A14 1.98482 -0.00001 0.00000 -0.00002 -0.00002 1.98480 A15 2.11754 -0.00000 0.00000 -0.00004 -0.00004 2.11751 A16 2.17801 0.00001 0.00000 0.00006 0.00006 2.17807 A17 1.92430 0.00000 0.00000 0.00002 0.00002 1.92432 A18 1.90069 0.00000 0.00000 -0.00005 -0.00005 1.90064 A19 1.94047 -0.00000 0.00000 0.00004 0.00004 1.94051 A20 1.91304 -0.00000 0.00000 -0.00007 -0.00007 1.91297 A21 1.91768 0.00000 0.00000 0.00004 0.00004 1.91772 A22 1.86663 0.00000 0.00000 0.00000 0.00000 1.86663 D1 3.13160 0.00000 0.00000 -0.00033 -0.00033 3.13126 D2 -1.05666 0.00000 0.00000 -0.00032 -0.00032 -1.05698 D3 1.03837 0.00000 0.00000 -0.00032 -0.00032 1.03805 D4 1.04644 -0.00000 0.00000 -0.00035 -0.00035 1.04608 D5 3.14136 -0.00000 0.00000 -0.00035 -0.00035 3.14102 D6 -1.04679 -0.00000 0.00000 -0.00034 -0.00034 -1.04713 D7 -1.04726 -0.00000 0.00000 -0.00032 -0.00032 -1.04758 D8 1.04767 -0.00000 0.00000 -0.00031 -0.00031 1.04736 D9 -3.14048 -0.00000 0.00000 -0.00031 -0.00031 -3.14079 D10 3.14046 0.00000 0.00000 -0.00033 -0.00033 3.14012 D11 -1.03690 -0.00000 0.00000 -0.00034 -0.00034 -1.03724 D12 1.03012 0.00000 0.00000 -0.00033 -0.00033 1.02979 D13 -1.46813 0.00000 0.00000 0.00026 0.00026 -1.46787 D14 1.75020 -0.00001 0.00000 0.00024 0.00024 1.75044 D15 3.07277 -0.00001 0.00000 -0.00091 -0.00091 3.07186 D16 -1.11087 -0.00001 0.00000 -0.00101 -0.00101 -1.11188 D17 0.94147 -0.00001 0.00000 -0.00101 -0.00101 0.94047 D18 -0.14864 0.00000 0.00000 -0.00090 -0.00090 -0.14954 D19 1.95090 0.00000 0.00000 -0.00100 -0.00100 1.94990 D20 -2.27994 0.00000 0.00000 -0.00100 -0.00100 -2.28094 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-8.582238D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005597 0.023296 0.024398 2 6 0 0.027960 -0.024809 1.541003 3 1 0 1.064230 0.003442 1.895429 4 1 0 -0.509629 0.828584 1.966265 5 1 0 -0.440692 -0.944425 1.904037 6 8 0 -1.381411 -0.030234 -0.388662 7 6 0 -1.627551 0.004121 -1.746786 8 6 0 -1.663812 1.401698 -2.323312 9 1 0 -1.790856 1.360438 -3.406044 10 1 0 -2.501352 1.948990 -1.875281 11 1 0 -0.751656 1.955617 -2.076175 12 8 0 -1.869973 -1.000049 -2.364335 13 1 0 0.532886 -0.830435 -0.408008 14 1 0 0.465429 0.946179 -0.345739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517738 0.000000 3 H 2.155384 1.095569 0.000000 4 H 2.161801 1.094591 1.778457 0.000000 5 H 2.158433 1.094131 1.778572 1.775440 0.000000 6 O 1.437480 2.389553 3.346546 2.653913 2.641433 7 C 2.401707 3.681183 4.528953 3.964371 3.954349 8 C 3.187697 4.453083 5.214893 4.478959 4.987063 9 H 4.091825 5.449796 6.172404 5.548524 5.944097 10 H 3.680472 4.686609 5.542273 4.469872 5.186658 11 H 2.950064 4.196888 4.783521 4.203582 4.934474 12 O 3.198309 4.450271 5.268979 4.893724 4.501659 13 H 1.098088 2.168555 2.506692 3.078369 2.511255 14 H 1.100263 2.166562 2.504027 2.511957 3.075212 6 7 8 9 10 6 O 0.000000 7 C 1.380676 0.000000 8 C 2.423437 1.512257 0.000000 9 H 3.347567 2.149280 1.090940 0.000000 10 H 2.716916 2.136014 1.096236 1.787298 0.000000 11 H 2.681025 2.164261 1.095413 1.789616 1.761203 12 O 2.254444 1.203533 2.410928 2.581340 3.055265 13 H 2.074905 2.675125 3.671007 4.380402 4.368604 14 H 2.089507 2.689046 2.941421 3.824643 3.485243 11 12 13 14 11 H 0.000000 12 O 3.173268 0.000000 13 H 3.492122 3.103178 0.000000 14 H 2.344071 3.649196 1.778984 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225773 0.068499 0.519291 2 6 0 -2.587536 0.059461 -0.150822 3 1 0 -3.373442 0.235629 0.591867 4 1 0 -2.647273 0.841598 -0.914250 5 1 0 -2.770259 -0.906723 -0.630639 6 8 0 -0.234574 -0.179971 -0.491717 7 6 0 1.083117 -0.209758 -0.080538 8 6 0 1.725512 1.156751 0.002536 9 1 0 2.738657 1.074366 0.398643 10 1 0 1.757680 1.595604 -1.001509 11 1 0 1.134841 1.834413 0.628485 12 8 0 1.657775 -1.251113 0.103417 13 1 0 -1.160149 -0.714013 1.286862 14 1 0 -1.037579 1.038080 1.004137 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7174904 2.0454114 1.7691857 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7940999044 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000018 0.000007 -0.000031 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. SCF Done: E(RB3LYP) = -307.686621009 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0092 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 -0.000004687 -0.000002478 -0.000002176 2 6 0.000002122 0.000000310 0.000002107 3 1 -0.000000950 -0.000000016 0.000001391 4 1 0.000000394 -0.000000603 -0.000000489 5 1 0.000000175 0.000001172 -0.000000461 6 8 0.000006479 0.000003772 0.000015765 7 6 -0.000013092 -0.000004057 -0.000020800 8 6 0.000002210 -0.000000966 0.000002649 9 1 0.000000421 0.000000613 0.000000353 10 1 0.000001523 -0.000000340 -0.000001387 11 1 -0.000000184 -0.000001634 -0.000000349 12 8 0.000005942 0.000004793 0.000003505 13 1 -0.000000214 0.000001046 -0.000000121 14 1 -0.000000140 -0.000001612 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020800 RMS 0.000005041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015820 RMS 0.000002781 Search for a saddle point. Step number 17 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00953 0.00115 0.00245 0.00368 0.04796 Eigenvalues --- 0.05582 0.05740 0.05811 0.05955 0.07363 Eigenvalues --- 0.07538 0.11404 0.13644 0.15735 0.16000 Eigenvalues --- 0.16014 0.16049 0.16096 0.16663 0.22308 Eigenvalues --- 0.23390 0.25067 0.26374 0.30999 0.32161 Eigenvalues --- 0.35426 0.35503 0.35514 0.35523 0.35643 Eigenvalues --- 0.35814 0.35914 0.36509 0.42437 0.51839 Eigenvalues --- 1.10649 Eigenvectors required to have negative eigenvalues: D14 D13 A14 A15 D17 1 0.71413 0.69288 0.03780 -0.03575 0.03380 R8 D15 D10 D12 D7 1 0.02331 0.02316 0.02212 0.02177 0.02064 RFO step: Lambda0=3.630953585D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012252 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86811 0.00000 0.00000 0.00001 0.00001 2.86812 R2 2.71644 -0.00000 0.00000 -0.00000 -0.00000 2.71644 R3 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 R4 2.07920 -0.00000 0.00000 -0.00000 -0.00000 2.07919 R5 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 R6 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06848 R7 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06761 R8 2.60910 0.00002 0.00000 0.00003 0.00003 2.60913 R9 2.85775 -0.00000 0.00000 -0.00001 -0.00001 2.85774 R10 2.27435 -0.00001 0.00000 -0.00001 -0.00001 2.27434 R11 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R12 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07158 R13 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A1 1.88296 0.00000 0.00000 0.00001 0.00001 1.88297 A2 1.93692 -0.00000 0.00000 -0.00000 -0.00000 1.93692 A3 1.93187 -0.00000 0.00000 -0.00001 -0.00001 1.93186 A4 1.90418 -0.00000 0.00000 -0.00000 -0.00000 1.90418 A5 1.92230 -0.00000 0.00000 0.00000 0.00000 1.92230 A6 1.88570 -0.00000 0.00000 -0.00001 -0.00001 1.88569 A7 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A8 1.93120 -0.00000 0.00000 -0.00000 -0.00000 1.93120 A9 1.92700 -0.00000 0.00000 -0.00000 -0.00000 1.92700 A10 1.89521 -0.00000 0.00000 -0.00000 -0.00000 1.89521 A11 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A12 1.89232 0.00000 0.00000 -0.00000 -0.00000 1.89232 A13 2.04020 -0.00000 0.00000 -0.00001 -0.00001 2.04019 A14 1.98480 -0.00000 0.00000 -0.00000 -0.00000 1.98480 A15 2.11751 0.00000 0.00000 -0.00001 -0.00001 2.11750 A16 2.17807 0.00000 0.00000 0.00001 0.00001 2.17808 A17 1.92432 0.00000 0.00000 0.00000 0.00000 1.92433 A18 1.90064 0.00000 0.00000 0.00000 0.00000 1.90064 A19 1.94051 -0.00000 0.00000 -0.00000 -0.00000 1.94051 A20 1.91297 -0.00000 0.00000 -0.00001 -0.00001 1.91296 A21 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A22 1.86663 0.00000 0.00000 0.00000 0.00000 1.86663 D1 3.13126 0.00000 0.00000 0.00000 0.00000 3.13126 D2 -1.05698 0.00000 0.00000 0.00000 0.00000 -1.05698 D3 1.03805 0.00000 0.00000 -0.00000 -0.00000 1.03805 D4 1.04608 -0.00000 0.00000 -0.00001 -0.00001 1.04607 D5 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D6 -1.04713 -0.00000 0.00000 -0.00001 -0.00001 -1.04714 D7 -1.04758 0.00000 0.00000 0.00001 0.00001 -1.04757 D8 1.04736 0.00000 0.00000 0.00001 0.00001 1.04737 D9 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14078 D10 3.14012 0.00000 0.00000 0.00009 0.00009 3.14022 D11 -1.03724 0.00000 0.00000 0.00010 0.00010 -1.03714 D12 1.02979 -0.00000 0.00000 0.00009 0.00009 1.02988 D13 -1.46787 0.00000 0.00000 0.00016 0.00016 -1.46771 D14 1.75044 -0.00000 0.00000 0.00011 0.00011 1.75056 D15 3.07186 -0.00000 0.00000 -0.00006 -0.00006 3.07180 D16 -1.11188 -0.00000 0.00000 -0.00007 -0.00007 -1.11194 D17 0.94047 -0.00000 0.00000 -0.00006 -0.00006 0.94041 D18 -0.14954 0.00000 0.00000 -0.00002 -0.00002 -0.14956 D19 1.94990 0.00000 0.00000 -0.00002 -0.00002 1.94989 D20 -2.28094 0.00000 0.00000 -0.00001 -0.00001 -2.28095 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-4.756608D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4375 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1003 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0956 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0941 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3807 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5123 -DE/DX = 0.0 ! ! R10 R(7,12) 1.2035 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.8856 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9776 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.6879 -DE/DX = 0.0 ! ! A4 A(6,1,13) 109.1014 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.1394 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.0426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0819 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.6496 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.4092 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5878 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.6316 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4221 -DE/DX = 0.0 ! ! A13 A(1,6,7) 116.895 -DE/DX = 0.0 ! ! A14 A(6,7,8) 113.7207 -DE/DX = 0.0 ! ! A15 A(6,7,12) 121.3243 -DE/DX = 0.0 ! ! A16 A(8,7,12) 124.7944 -DE/DX = 0.0 ! ! A17 A(7,8,9) 110.2555 -DE/DX = 0.0 ! ! A18 A(7,8,10) 108.8987 -DE/DX = 0.0 ! ! A19 A(7,8,11) 111.183 -DE/DX = 0.0 ! ! A20 A(9,8,10) 109.605 -DE/DX = 0.0 ! ! A21 A(9,8,11) 109.8774 -DE/DX = 0.0 ! ! A22 A(10,8,11) 106.95 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.4081 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.5607 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.4759 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 59.936 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) 179.9671 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -59.9962 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0218 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.0094 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.954 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.9159 -DE/DX = 0.0 ! ! D11 D(13,1,6,7) -59.4296 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) 59.0026 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -84.1027 -DE/DX = 0.0 ! ! D14 D(1,6,7,12) 100.2929 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 176.0048 -DE/DX = 0.0 ! ! D16 D(6,7,8,10) -63.7059 -DE/DX = 0.0 ! ! D17 D(6,7,8,11) 53.8847 -DE/DX = 0.0 ! ! D18 D(12,7,8,9) -8.568 -DE/DX = 0.0 ! ! D19 D(12,7,8,10) 111.7213 -DE/DX = 0.0 ! ! D20 D(12,7,8,11) -130.6881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005597 0.023296 0.024398 2 6 0 0.027960 -0.024809 1.541003 3 1 0 1.064230 0.003442 1.895429 4 1 0 -0.509629 0.828584 1.966265 5 1 0 -0.440692 -0.944425 1.904037 6 8 0 -1.381411 -0.030234 -0.388662 7 6 0 -1.627551 0.004121 -1.746786 8 6 0 -1.663812 1.401698 -2.323312 9 1 0 -1.790856 1.360438 -3.406044 10 1 0 -2.501352 1.948990 -1.875281 11 1 0 -0.751656 1.955617 -2.076175 12 8 0 -1.869973 -1.000049 -2.364335 13 1 0 0.532886 -0.830435 -0.408008 14 1 0 0.465429 0.946179 -0.345739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517738 0.000000 3 H 2.155384 1.095569 0.000000 4 H 2.161801 1.094591 1.778457 0.000000 5 H 2.158433 1.094131 1.778572 1.775440 0.000000 6 O 1.437480 2.389553 3.346546 2.653913 2.641433 7 C 2.401707 3.681183 4.528953 3.964371 3.954349 8 C 3.187697 4.453083 5.214893 4.478959 4.987063 9 H 4.091825 5.449796 6.172404 5.548524 5.944097 10 H 3.680472 4.686609 5.542273 4.469872 5.186658 11 H 2.950064 4.196888 4.783521 4.203582 4.934474 12 O 3.198309 4.450271 5.268979 4.893724 4.501659 13 H 1.098088 2.168555 2.506692 3.078369 2.511255 14 H 1.100263 2.166562 2.504027 2.511957 3.075212 6 7 8 9 10 6 O 0.000000 7 C 1.380676 0.000000 8 C 2.423437 1.512257 0.000000 9 H 3.347567 2.149280 1.090940 0.000000 10 H 2.716916 2.136014 1.096236 1.787298 0.000000 11 H 2.681025 2.164261 1.095413 1.789616 1.761203 12 O 2.254444 1.203533 2.410928 2.581340 3.055265 13 H 2.074905 2.675125 3.671007 4.380402 4.368604 14 H 2.089507 2.689046 2.941421 3.824643 3.485243 11 12 13 14 11 H 0.000000 12 O 3.173268 0.000000 13 H 3.492122 3.103178 0.000000 14 H 2.344071 3.649196 1.778984 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225773 0.068499 0.519291 2 6 0 -2.587536 0.059461 -0.150822 3 1 0 -3.373442 0.235629 0.591867 4 1 0 -2.647273 0.841598 -0.914250 5 1 0 -2.770259 -0.906723 -0.630639 6 8 0 -0.234574 -0.179971 -0.491717 7 6 0 1.083117 -0.209758 -0.080538 8 6 0 1.725512 1.156751 0.002536 9 1 0 2.738657 1.074366 0.398643 10 1 0 1.757680 1.595604 -1.001509 11 1 0 1.134841 1.834413 0.628485 12 8 0 1.657775 -1.251113 0.103417 13 1 0 -1.160149 -0.714013 1.286862 14 1 0 -1.037579 1.038080 1.004137 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7174904 2.0454114 1.7691857 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16590 -19.14311 -10.31897 -10.25199 -10.19955 Alpha occ. eigenvalues -- -10.18771 -1.08603 -1.01395 -0.77639 -0.74308 Alpha occ. eigenvalues -- -0.63964 -0.56721 -0.49660 -0.48531 -0.46793 Alpha occ. eigenvalues -- -0.44276 -0.41986 -0.41105 -0.39546 -0.37692 Alpha occ. eigenvalues -- -0.36711 -0.33625 -0.28428 -0.26749 Alpha virt. eigenvalues -- -0.00717 0.08136 0.10886 0.12678 0.14153 Alpha virt. eigenvalues -- 0.15141 0.15552 0.17578 0.18267 0.20299 Alpha virt. eigenvalues -- 0.21851 0.23347 0.31583 0.34598 0.49353 Alpha virt. eigenvalues -- 0.50478 0.53877 0.54369 0.56956 0.57839 Alpha virt. eigenvalues -- 0.60558 0.61179 0.63659 0.67587 0.70355 Alpha virt. eigenvalues -- 0.74369 0.80418 0.82854 0.85407 0.86999 Alpha virt. eigenvalues -- 0.88024 0.89837 0.90753 0.92260 0.93024 Alpha virt. eigenvalues -- 0.97493 1.00066 1.03470 1.08614 1.10273 Alpha virt. eigenvalues -- 1.17208 1.17559 1.35037 1.36998 1.38670 Alpha virt. eigenvalues -- 1.44380 1.46399 1.58276 1.66649 1.72075 Alpha virt. eigenvalues -- 1.77000 1.78187 1.80004 1.84970 1.88664 Alpha virt. eigenvalues -- 1.90719 1.92500 1.96311 2.02828 2.05130 Alpha virt. eigenvalues -- 2.09115 2.15575 2.20084 2.21812 2.29546 Alpha virt. eigenvalues -- 2.33118 2.35022 2.38339 2.45091 2.58984 Alpha virt. eigenvalues -- 2.61529 2.75856 2.84851 2.91188 2.96669 Alpha virt. eigenvalues -- 3.07150 3.90817 4.07961 4.15363 4.19564 Alpha virt. eigenvalues -- 4.39512 4.47596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797722 0.387929 -0.028068 -0.031049 -0.031492 0.225699 2 C 0.387929 5.077241 0.360009 0.374661 0.377142 -0.047163 3 H -0.028068 0.360009 0.568548 -0.027104 -0.026351 0.002957 4 H -0.031049 0.374661 -0.027104 0.552250 -0.030415 0.001737 5 H -0.031492 0.377142 -0.026351 -0.030415 0.539557 0.001859 6 O 0.225699 -0.047163 0.002957 0.001737 0.001859 8.311037 7 C -0.011559 0.001761 -0.000046 -0.000034 0.000062 0.235922 8 C -0.003951 -0.000237 0.000019 0.000005 0.000011 -0.105296 9 H 0.000010 0.000003 -0.000000 0.000001 -0.000000 0.003734 10 H -0.000001 -0.000021 -0.000000 0.000003 0.000002 0.002223 11 H 0.000651 -0.000031 -0.000003 0.000010 0.000002 0.001073 12 O -0.001449 -0.000085 0.000003 0.000003 -0.000013 -0.080922 13 H 0.369961 -0.039416 0.000190 0.005449 -0.006620 -0.042541 14 H 0.356862 -0.038560 0.000179 -0.006964 0.005627 -0.043145 7 8 9 10 11 12 1 C -0.011559 -0.003951 0.000010 -0.000001 0.000651 -0.001449 2 C 0.001761 -0.000237 0.000003 -0.000021 -0.000031 -0.000085 3 H -0.000046 0.000019 -0.000000 -0.000000 -0.000003 0.000003 4 H -0.000034 0.000005 0.000001 0.000003 0.000010 0.000003 5 H 0.000062 0.000011 -0.000000 0.000002 0.000002 -0.000013 6 O 0.235922 -0.105296 0.003734 0.002223 0.001073 -0.080922 7 C 4.333404 0.329448 -0.020888 -0.021734 -0.019484 0.609428 8 C 0.329448 5.328362 0.350354 0.359184 0.350300 -0.089727 9 H -0.020888 0.350354 0.525613 -0.021720 -0.024216 0.004651 10 H -0.021734 0.359184 -0.021720 0.518072 -0.025059 0.000359 11 H -0.019484 0.350300 -0.024216 -0.025059 0.541887 0.001879 12 O 0.609428 -0.089727 0.004651 0.000359 0.001879 7.952574 13 H -0.001933 0.000035 0.000058 0.000010 -0.000174 0.004112 14 H -0.004331 0.005067 -0.000382 0.000096 0.003610 -0.000542 13 14 1 C 0.369961 0.356862 2 C -0.039416 -0.038560 3 H 0.000190 0.000179 4 H 0.005449 -0.006964 5 H -0.006620 0.005627 6 O -0.042541 -0.043145 7 C -0.001933 -0.004331 8 C 0.000035 0.005067 9 H 0.000058 -0.000382 10 H 0.000010 0.000096 11 H -0.000174 0.003610 12 O 0.004112 -0.000542 13 H 0.614345 -0.056043 14 H -0.056043 0.648226 Mulliken charges: 1 1 C -0.031268 2 C -0.453233 3 H 0.149666 4 H 0.161449 5 H 0.170630 6 O -0.467175 7 C 0.569983 8 C -0.523574 9 H 0.182782 10 H 0.188587 11 H 0.169555 12 O -0.400272 13 H 0.152569 14 H 0.130302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251603 2 C 0.028512 6 O -0.467175 7 C 0.569983 8 C 0.017349 12 O -0.400272 Electronic spatial extent (au): = 716.6932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4836 Y= 2.7393 Z= 0.8378 Tot= 3.2259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3938 YY= -38.4259 ZZ= -35.8636 XY= 4.4037 XZ= -1.5418 YZ= -0.0528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1673 YY= -1.8648 ZZ= 0.6975 XY= 4.4037 XZ= -1.5418 YZ= -0.0528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0130 YYY= -0.0255 ZZZ= -1.5501 XYY= -2.9034 XXY= 6.0048 XXZ= -0.8862 XZZ= 2.2417 YZZ= -1.0295 YYZ= -0.9871 XYZ= 0.2840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -669.9570 YYYY= -177.0673 ZZZZ= -75.3321 XXXY= 8.8059 XXXZ= -2.2977 YYYX= 0.4990 YYYZ= 0.0538 ZZZX= -1.4607 ZZZY= -2.0510 XXYY= -147.7989 XXZZ= -121.6379 YYZZ= -38.7849 XXYZ= 1.3482 YYXZ= -0.2410 ZZXY= -1.7435 N-N= 2.417940999044D+02 E-N=-1.201826676231D+03 KE= 3.048844129101D+02 B after Tr= 0.035101 0.053179 0.013096 Rot= 0.999812 -0.006939 0.007224 -0.016621 Ang= -2.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 O,7,B11,8,A10,9,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.51773848 B2=1.09556916 B3=1.09459096 B4=1.09413121 B5=1.43748011 B6=1.38067557 B7=1.51225659 B8=1.09094034 B9=1.09623629 B10=1.09541335 B11=1.20353338 B12=1.09808766 B13=1.10026316 A1=110.08188636 A2=110.64963265 A3=110.40919506 A4=107.88555532 A5=116.89503415 A6=113.72070209 A7=110.25549763 A8=108.89869186 A9=111.18295404 A10=124.79437536 A11=110.9776159 A12=110.68787743 D1=120.03113774 D2=-119.93221833 D3=179.40813826 D4=179.91585702 D5=-84.10272516 D6=176.00477617 D7=-63.70588305 D8=53.88468994 D9=-8.56801901 D10=59.93598479 D11=-60.02178133 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-31G(d)\C4H8O2\BESSELMAN\02-Oct-2020\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C4H8O2 ethyl acetate\\0,1\C,-0.0055965518,0.0232961097,0.0243984 055\C,0.0279603433,-0.0248088195,1.5410031497\H,1.0642304621,0.0034424 185,1.8954292862\H,-0.5096286544,0.8285841283,1.9662653161\H,-0.440692 1251,-0.9444252986,1.9040369052\O,-1.3814107729,-0.0302336167,-0.38866 19546\C,-1.6275506966,0.0041205664,-1.7467856448\C,-1.6638118108,1.401 6979817,-2.3233118636\H,-1.7908558078,1.3604380462,-3.4060437148\H,-2. 5013523269,1.9489898318,-1.8752811469\H,-0.7516564967,1.9556171477,-2. 0761749621\O,-1.8699728219,-1.0000492544,-2.3643348907\H,0.5328864634, -0.8304350791,-0.4080083698\H,0.465428834,0.9461787553,-0.3457390457\\ Version=ES64L-G16RevC.01\State=1-A\HF=-307.686621\RMSD=9.440e-09\RMSF= 5.041e-06\Dipole=0.7027001,0.9832284,0.3876647\Quadrupole=1.0642343,-0 .7829955,-0.2812388,-1.8912602,0.3591969,-2.9813467\PG=C01 [X(C4H8O2)] \\@ The archive entry for this job was punched. THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 24 minutes 51.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 8.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Oct 2 08:33:45 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.chk" -------------------- C4H8O2 ethyl acetate -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0055965518,0.0232961097,0.0243984055 C,0,0.0279603433,-0.0248088195,1.5410031497 H,0,1.0642304621,0.0034424185,1.8954292862 H,0,-0.5096286544,0.8285841283,1.9662653161 H,0,-0.4406921251,-0.9444252986,1.9040369052 O,0,-1.3814107729,-0.0302336167,-0.3886619546 C,0,-1.6275506966,0.0041205664,-1.7467856448 C,0,-1.6638118108,1.4016979817,-2.3233118636 H,0,-1.7908558078,1.3604380462,-3.4060437148 H,0,-2.5013523269,1.9489898318,-1.8752811469 H,0,-0.7516564967,1.9556171477,-2.0761749621 O,0,-1.8699728219,-1.0000492544,-2.3643348907 H,0,0.5328864634,-0.8304350791,-0.4080083698 H,0,0.465428834,0.9461787553,-0.3457390457 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4375 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0981 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1003 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0956 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0946 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3807 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.2035 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.8856 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 110.9776 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.6879 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 109.1014 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.1394 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.0426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.0819 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.6496 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.4092 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.5878 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.6316 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.4221 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 116.895 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 113.7207 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 121.3243 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 124.7944 calculate D2E/DX2 analytically ! ! A17 A(7,8,9) 110.2555 calculate D2E/DX2 analytically ! ! A18 A(7,8,10) 108.8987 calculate D2E/DX2 analytically ! ! A19 A(7,8,11) 111.183 calculate D2E/DX2 analytically ! ! A20 A(9,8,10) 109.605 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 109.8774 calculate D2E/DX2 analytically ! ! A22 A(10,8,11) 106.95 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.4081 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.5607 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.4759 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 59.936 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,4) 179.9671 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,5) -59.9962 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -60.0218 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 60.0094 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -179.954 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 179.9159 calculate D2E/DX2 analytically ! ! D11 D(13,1,6,7) -59.4296 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,7) 59.0026 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) -84.1027 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,12) 100.2929 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,9) 176.0048 calculate D2E/DX2 analytically ! ! D16 D(6,7,8,10) -63.7059 calculate D2E/DX2 analytically ! ! D17 D(6,7,8,11) 53.8847 calculate D2E/DX2 analytically ! ! D18 D(12,7,8,9) -8.568 calculate D2E/DX2 analytically ! ! D19 D(12,7,8,10) 111.7213 calculate D2E/DX2 analytically ! ! D20 D(12,7,8,11) -130.6881 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005597 0.023296 0.024398 2 6 0 0.027960 -0.024809 1.541003 3 1 0 1.064230 0.003442 1.895429 4 1 0 -0.509629 0.828584 1.966265 5 1 0 -0.440692 -0.944425 1.904037 6 8 0 -1.381411 -0.030234 -0.388662 7 6 0 -1.627551 0.004121 -1.746786 8 6 0 -1.663812 1.401698 -2.323312 9 1 0 -1.790856 1.360438 -3.406044 10 1 0 -2.501352 1.948990 -1.875281 11 1 0 -0.751656 1.955617 -2.076175 12 8 0 -1.869973 -1.000049 -2.364335 13 1 0 0.532886 -0.830435 -0.408008 14 1 0 0.465429 0.946179 -0.345739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517738 0.000000 3 H 2.155384 1.095569 0.000000 4 H 2.161801 1.094591 1.778457 0.000000 5 H 2.158433 1.094131 1.778572 1.775440 0.000000 6 O 1.437480 2.389553 3.346546 2.653913 2.641433 7 C 2.401707 3.681183 4.528953 3.964371 3.954349 8 C 3.187697 4.453083 5.214893 4.478959 4.987063 9 H 4.091825 5.449796 6.172404 5.548524 5.944097 10 H 3.680472 4.686609 5.542273 4.469872 5.186658 11 H 2.950064 4.196888 4.783521 4.203582 4.934474 12 O 3.198309 4.450271 5.268979 4.893724 4.501659 13 H 1.098088 2.168555 2.506692 3.078369 2.511255 14 H 1.100263 2.166562 2.504027 2.511957 3.075212 6 7 8 9 10 6 O 0.000000 7 C 1.380676 0.000000 8 C 2.423437 1.512257 0.000000 9 H 3.347567 2.149280 1.090940 0.000000 10 H 2.716916 2.136014 1.096236 1.787298 0.000000 11 H 2.681025 2.164261 1.095413 1.789616 1.761203 12 O 2.254444 1.203533 2.410928 2.581340 3.055265 13 H 2.074905 2.675125 3.671007 4.380402 4.368604 14 H 2.089507 2.689046 2.941421 3.824643 3.485243 11 12 13 14 11 H 0.000000 12 O 3.173268 0.000000 13 H 3.492122 3.103178 0.000000 14 H 2.344071 3.649196 1.778984 0.000000 Stoichiometry C4H8O2 Framework group C1[X(C4H8O2)] Deg. of freedom 36 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 -1.225773 0.068499 0.519291 2 6 0 -2.587536 0.059461 -0.150822 3 1 0 -3.373442 0.235629 0.591867 4 1 0 -2.647273 0.841598 -0.914250 5 1 0 -2.770259 -0.906723 -0.630639 6 8 0 -0.234574 -0.179971 -0.491717 7 6 0 1.083117 -0.209758 -0.080538 8 6 0 1.725512 1.156751 0.002536 9 1 0 2.738657 1.074366 0.398643 10 1 0 1.757680 1.595604 -1.001509 11 1 0 1.134841 1.834413 0.628485 12 8 0 1.657775 -1.251113 0.103417 13 1 0 -1.160149 -0.714013 1.286862 14 1 0 -1.037579 1.038080 1.004137 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7174904 2.0454114 1.7691857 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.7940999044 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "/scratch/webmo-13362/528098/Gau-25263.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. SCF Done: E(RB3LYP) = -307.686621009 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 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=27227031. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.37D-15 2.22D-09 XBig12= 3.17D+01 2.06D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.37D-15 2.22D-09 XBig12= 3.96D+00 6.07D-01. 42 vectors produced by pass 2 Test12= 4.37D-15 2.22D-09 XBig12= 3.44D-02 2.83D-02. 42 vectors produced by pass 3 Test12= 4.37D-15 2.22D-09 XBig12= 1.00D-04 1.77D-03. 42 vectors produced by pass 4 Test12= 4.37D-15 2.22D-09 XBig12= 9.09D-08 5.07D-05. 18 vectors produced by pass 5 Test12= 4.37D-15 2.22D-09 XBig12= 4.74D-11 8.33D-07. 3 vectors produced by pass 6 Test12= 4.37D-15 2.22D-09 XBig12= 2.87D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 231 with 45 vectors. Isotropic polarizability for W= 0.000000 48.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16590 -19.14311 -10.31897 -10.25199 -10.19956 Alpha occ. eigenvalues -- -10.18771 -1.08603 -1.01395 -0.77639 -0.74308 Alpha occ. eigenvalues -- -0.63964 -0.56721 -0.49660 -0.48531 -0.46793 Alpha occ. eigenvalues -- -0.44276 -0.41986 -0.41105 -0.39546 -0.37692 Alpha occ. eigenvalues -- -0.36711 -0.33625 -0.28428 -0.26749 Alpha virt. eigenvalues -- -0.00717 0.08136 0.10886 0.12678 0.14153 Alpha virt. eigenvalues -- 0.15141 0.15552 0.17577 0.18267 0.20299 Alpha virt. eigenvalues -- 0.21851 0.23347 0.31583 0.34598 0.49353 Alpha virt. eigenvalues -- 0.50478 0.53877 0.54369 0.56956 0.57839 Alpha virt. eigenvalues -- 0.60558 0.61179 0.63659 0.67587 0.70355 Alpha virt. eigenvalues -- 0.74369 0.80418 0.82854 0.85407 0.86999 Alpha virt. eigenvalues -- 0.88024 0.89837 0.90753 0.92260 0.93024 Alpha virt. eigenvalues -- 0.97493 1.00066 1.03470 1.08614 1.10273 Alpha virt. eigenvalues -- 1.17208 1.17559 1.35037 1.36998 1.38670 Alpha virt. eigenvalues -- 1.44380 1.46399 1.58276 1.66649 1.72075 Alpha virt. eigenvalues -- 1.77000 1.78187 1.80004 1.84970 1.88664 Alpha virt. eigenvalues -- 1.90719 1.92500 1.96311 2.02828 2.05130 Alpha virt. eigenvalues -- 2.09115 2.15575 2.20084 2.21812 2.29546 Alpha virt. eigenvalues -- 2.33118 2.35022 2.38339 2.45091 2.58984 Alpha virt. eigenvalues -- 2.61529 2.75856 2.84851 2.91188 2.96669 Alpha virt. eigenvalues -- 3.07150 3.90817 4.07961 4.15363 4.19564 Alpha virt. eigenvalues -- 4.39512 4.47596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797723 0.387929 -0.028068 -0.031049 -0.031492 0.225699 2 C 0.387929 5.077241 0.360010 0.374661 0.377142 -0.047163 3 H -0.028068 0.360010 0.568548 -0.027104 -0.026351 0.002957 4 H -0.031049 0.374661 -0.027104 0.552250 -0.030415 0.001737 5 H -0.031492 0.377142 -0.026351 -0.030415 0.539557 0.001859 6 O 0.225699 -0.047163 0.002957 0.001737 0.001859 8.311037 7 C -0.011559 0.001761 -0.000046 -0.000034 0.000062 0.235922 8 C -0.003951 -0.000237 0.000019 0.000005 0.000011 -0.105296 9 H 0.000010 0.000003 -0.000000 0.000001 -0.000000 0.003734 10 H -0.000001 -0.000021 -0.000000 0.000003 0.000002 0.002223 11 H 0.000651 -0.000031 -0.000003 0.000010 0.000002 0.001073 12 O -0.001449 -0.000085 0.000003 0.000003 -0.000013 -0.080922 13 H 0.369961 -0.039416 0.000190 0.005449 -0.006620 -0.042541 14 H 0.356862 -0.038560 0.000179 -0.006964 0.005627 -0.043145 7 8 9 10 11 12 1 C -0.011559 -0.003951 0.000010 -0.000001 0.000651 -0.001449 2 C 0.001761 -0.000237 0.000003 -0.000021 -0.000031 -0.000085 3 H -0.000046 0.000019 -0.000000 -0.000000 -0.000003 0.000003 4 H -0.000034 0.000005 0.000001 0.000003 0.000010 0.000003 5 H 0.000062 0.000011 -0.000000 0.000002 0.000002 -0.000013 6 O 0.235922 -0.105296 0.003734 0.002223 0.001073 -0.080922 7 C 4.333403 0.329448 -0.020888 -0.021734 -0.019484 0.609428 8 C 0.329448 5.328363 0.350354 0.359184 0.350300 -0.089727 9 H -0.020888 0.350354 0.525613 -0.021720 -0.024216 0.004651 10 H -0.021734 0.359184 -0.021720 0.518072 -0.025059 0.000359 11 H -0.019484 0.350300 -0.024216 -0.025059 0.541887 0.001879 12 O 0.609428 -0.089727 0.004651 0.000359 0.001879 7.952575 13 H -0.001933 0.000035 0.000058 0.000010 -0.000174 0.004112 14 H -0.004331 0.005067 -0.000382 0.000096 0.003610 -0.000542 13 14 1 C 0.369961 0.356862 2 C -0.039416 -0.038560 3 H 0.000190 0.000179 4 H 0.005449 -0.006964 5 H -0.006620 0.005627 6 O -0.042541 -0.043145 7 C -0.001933 -0.004331 8 C 0.000035 0.005067 9 H 0.000058 -0.000382 10 H 0.000010 0.000096 11 H -0.000174 0.003610 12 O 0.004112 -0.000542 13 H 0.614344 -0.056043 14 H -0.056043 0.648225 Mulliken charges: 1 1 C -0.031269 2 C -0.453233 3 H 0.149666 4 H 0.161449 5 H 0.170630 6 O -0.467175 7 C 0.569984 8 C -0.523575 9 H 0.182782 10 H 0.188587 11 H 0.169555 12 O -0.400272 13 H 0.152569 14 H 0.130302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251603 2 C 0.028512 6 O -0.467175 7 C 0.569984 8 C 0.017349 12 O -0.400272 APT charges: 1 1 C 0.623346 2 C 0.047580 3 H -0.017803 4 H -0.008161 5 H -0.001554 6 O -0.962113 7 C 1.188864 8 C -0.094536 9 H 0.011619 10 H 0.027368 11 H 0.021450 12 O -0.683976 13 H -0.069667 14 H -0.082415 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.471264 2 C 0.020062 6 O -0.962113 7 C 1.188864 8 C -0.034100 12 O -0.683976 Electronic spatial extent (au): = 716.6932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4836 Y= 2.7393 Z= 0.8378 Tot= 3.2259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3938 YY= -38.4259 ZZ= -35.8636 XY= 4.4037 XZ= -1.5418 YZ= -0.0528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1673 YY= -1.8648 ZZ= 0.6975 XY= 4.4037 XZ= -1.5418 YZ= -0.0528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0131 YYY= -0.0255 ZZZ= -1.5501 XYY= -2.9034 XXY= 6.0048 XXZ= -0.8862 XZZ= 2.2417 YZZ= -1.0295 YYZ= -0.9871 XYZ= 0.2840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -669.9569 YYYY= -177.0673 ZZZZ= -75.3321 XXXY= 8.8059 XXXZ= -2.2977 YYYX= 0.4990 YYYZ= 0.0538 ZZZX= -1.4607 ZZZY= -2.0510 XXYY= -147.7989 XXZZ= -121.6379 YYZZ= -38.7849 XXYZ= 1.3482 YYXZ= -0.2410 ZZXY= -1.7434 N-N= 2.417940999044D+02 E-N=-1.201826684366D+03 KE= 3.048844164112D+02 Exact polarizability: 57.933 -1.710 47.404 0.090 -0.978 38.942 Approx polarizability: 68.936 -8.211 69.543 1.136 -2.054 55.781 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 --- -120.1584 -1.0356 0.0011 0.0014 0.0017 2.3631 Low frequencies --- 6.6644 54.2147 122.9854 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7834060 9.6655362 4.5851890 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 -- -120.1573 54.2139 122.9853 Red. masses -- 3.3065 2.4791 1.0341 Frc consts -- 0.0281 0.0043 0.0092 IR Inten -- 5.1556 0.9943 0.3784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.20 0.02 -0.01 -0.16 0.03 0.01 -0.00 0.00 2 6 0.00 -0.05 0.02 0.02 0.21 -0.03 -0.00 -0.01 0.02 3 1 0.01 -0.26 0.08 0.01 0.16 -0.02 0.01 -0.03 0.04 4 1 -0.01 0.16 0.24 0.18 0.40 0.15 -0.03 -0.00 0.03 5 1 0.01 0.08 -0.23 -0.12 0.36 -0.27 -0.00 -0.01 0.02 6 8 0.02 0.21 -0.08 -0.01 -0.13 0.03 -0.00 0.01 -0.01 7 6 0.00 0.05 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 8 6 0.12 -0.01 -0.12 -0.11 0.04 -0.06 0.01 -0.00 0.01 9 1 0.13 -0.06 -0.16 -0.12 0.15 -0.02 -0.18 0.05 0.51 10 1 0.08 -0.03 -0.13 -0.09 -0.04 -0.10 0.54 -0.27 -0.09 11 1 0.18 0.03 -0.10 -0.18 0.05 -0.15 -0.26 0.20 -0.47 12 8 -0.14 -0.00 0.16 0.10 0.04 0.03 -0.01 0.00 -0.02 13 1 0.06 -0.45 -0.24 -0.17 -0.32 -0.12 0.02 -0.01 -0.00 14 1 -0.03 -0.35 0.33 0.13 -0.29 0.23 0.01 -0.01 0.01 4 5 6 A A A Frequencies -- 195.8167 255.8060 341.2932 Red. masses -- 3.6134 1.0966 2.9228 Frc consts -- 0.0816 0.0423 0.2006 IR Inten -- 0.2752 0.3223 1.7316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.14 -0.01 -0.07 0.02 0.13 0.04 0.12 2 6 -0.01 -0.05 -0.17 0.00 0.00 -0.01 0.25 -0.02 -0.06 3 1 -0.22 -0.19 -0.36 0.03 0.59 -0.12 0.05 -0.04 -0.27 4 1 0.11 0.02 -0.12 0.29 -0.32 -0.36 0.42 -0.06 -0.10 5 1 0.21 -0.02 -0.32 -0.29 -0.15 0.41 0.44 -0.04 -0.09 6 8 -0.03 0.06 0.26 -0.00 0.03 0.01 -0.01 0.07 0.02 7 6 0.02 0.02 0.06 0.00 0.01 -0.00 -0.03 -0.03 -0.02 8 6 0.12 -0.02 -0.11 0.01 0.01 0.00 -0.19 0.03 -0.02 9 1 0.14 -0.04 -0.16 0.01 -0.00 0.01 -0.19 0.26 0.01 10 1 0.12 -0.17 -0.18 0.03 0.01 0.00 -0.26 -0.00 -0.04 11 1 0.19 0.12 -0.19 0.01 0.01 -0.00 -0.35 -0.07 -0.07 12 8 0.04 -0.01 -0.14 -0.01 0.01 -0.01 -0.13 -0.08 -0.02 13 1 -0.27 -0.02 0.12 -0.02 -0.13 -0.04 0.16 0.02 0.10 14 1 -0.27 -0.00 0.20 -0.02 -0.11 0.09 0.11 0.04 0.12 7 8 9 A A A Frequencies -- 442.1096 585.7469 618.5867 Red. masses -- 3.1162 4.3072 2.8697 Frc consts -- 0.3589 0.8707 0.6470 IR Inten -- 1.9595 14.1160 7.1263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.09 -0.07 0.06 0.13 0.04 0.01 -0.03 2 6 -0.13 0.01 0.02 -0.02 0.00 -0.01 0.06 -0.00 0.01 3 1 0.03 0.04 0.18 -0.19 -0.01 -0.18 0.04 -0.01 -0.01 4 1 -0.29 0.01 0.03 0.11 -0.03 -0.05 0.06 -0.02 -0.01 5 1 -0.26 0.00 0.09 0.14 -0.02 -0.03 0.10 -0.02 0.03 6 8 0.13 0.18 0.03 -0.10 0.15 -0.05 -0.05 0.08 -0.10 7 6 0.14 -0.10 0.10 0.02 -0.10 -0.25 -0.15 -0.01 0.23 8 6 -0.13 0.01 -0.04 -0.07 -0.21 -0.02 -0.07 -0.16 0.03 9 1 -0.07 0.48 -0.08 -0.18 -0.29 0.24 0.04 -0.28 -0.29 10 1 -0.38 -0.15 -0.12 0.14 0.20 0.17 -0.24 -0.62 -0.19 11 1 -0.37 -0.10 -0.15 -0.28 -0.50 0.11 0.28 0.27 -0.12 12 8 0.09 -0.15 -0.01 0.23 0.07 0.13 0.12 0.09 -0.05 13 1 -0.05 -0.01 -0.13 0.00 0.01 0.06 0.09 -0.05 -0.09 14 1 -0.15 0.00 0.01 -0.09 0.04 0.16 0.07 -0.03 0.03 10 11 12 A A A Frequencies -- 804.0475 829.8949 949.9351 Red. masses -- 3.2284 1.0840 2.9073 Frc consts -- 1.2297 0.4399 1.5457 IR Inten -- 11.6714 0.7056 14.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.16 -0.01 -0.06 0.01 0.07 0.01 0.11 2 6 0.08 -0.01 -0.04 -0.01 -0.04 0.01 -0.21 0.02 0.01 3 1 0.46 0.03 0.36 0.00 0.17 -0.04 -0.60 -0.03 -0.41 4 1 -0.24 0.06 0.06 0.38 0.20 0.22 0.08 -0.07 -0.12 5 1 -0.28 0.01 0.05 -0.35 0.17 -0.28 0.11 0.01 -0.11 6 8 0.11 0.03 0.21 -0.00 0.02 -0.01 0.19 -0.05 -0.03 7 6 -0.06 0.08 -0.07 0.00 0.00 0.01 0.05 0.11 -0.01 8 6 -0.10 -0.18 -0.05 0.00 -0.01 0.00 -0.04 -0.13 0.02 9 1 -0.18 -0.41 0.08 0.01 0.01 -0.01 -0.02 -0.04 -0.04 10 1 0.06 0.04 0.06 -0.02 -0.03 -0.01 -0.17 -0.25 -0.04 11 1 -0.10 -0.27 0.06 -0.01 -0.01 -0.01 -0.11 -0.13 -0.06 12 8 -0.07 0.12 -0.01 0.00 0.00 -0.00 -0.09 0.08 -0.02 13 1 -0.08 0.01 -0.09 0.30 0.25 0.30 0.25 -0.01 0.06 14 1 -0.10 -0.01 -0.11 -0.28 0.19 -0.38 0.26 -0.01 0.07 13 14 15 A A A Frequencies -- 1018.2079 1072.2268 1085.3994 Red. masses -- 1.8073 2.0853 3.0785 Frc consts -- 1.1040 1.4125 2.1368 IR Inten -- 36.7385 50.9442 92.7410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.02 0.13 -0.03 -0.08 0.26 -0.03 -0.01 2 6 0.08 0.01 0.02 -0.06 0.01 0.02 -0.11 -0.01 -0.12 3 1 0.14 -0.01 0.09 -0.25 -0.02 -0.18 0.01 -0.01 0.02 4 1 0.02 0.00 0.02 0.07 -0.06 -0.07 -0.32 0.00 -0.10 5 1 0.07 -0.02 0.07 0.10 0.02 -0.06 -0.29 0.00 -0.08 6 8 -0.07 -0.04 -0.03 -0.10 0.02 0.03 -0.17 0.03 0.10 7 6 0.08 0.08 0.02 -0.03 -0.00 0.18 0.01 -0.04 -0.13 8 6 0.11 -0.12 0.04 0.06 -0.01 -0.13 0.05 0.01 0.12 9 1 0.16 0.57 0.03 -0.09 0.07 0.28 0.19 0.32 -0.18 10 1 -0.36 -0.21 -0.02 0.14 0.51 0.12 -0.24 -0.38 -0.08 11 1 -0.39 -0.38 -0.15 -0.22 -0.49 0.14 0.01 0.23 -0.17 12 8 -0.04 0.07 -0.01 0.02 0.00 -0.03 0.02 0.01 0.03 13 1 -0.18 0.01 0.01 0.19 0.00 -0.04 0.26 0.02 0.06 14 1 -0.12 0.01 -0.02 0.22 -0.04 -0.08 0.31 -0.03 0.02 16 17 18 A A A Frequencies -- 1148.3803 1189.2005 1220.4274 Red. masses -- 2.1824 1.4919 3.5335 Frc consts -- 1.6957 1.2431 3.1008 IR Inten -- 41.9879 7.7143 392.8270 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.21 0.01 0.16 -0.04 0.06 0.04 0.00 2 6 -0.01 -0.03 -0.17 -0.01 -0.10 0.02 0.00 -0.03 -0.02 3 1 0.40 0.03 0.27 -0.01 0.21 -0.05 0.06 0.05 0.03 4 1 -0.46 0.12 0.03 0.30 0.10 0.20 -0.01 0.03 0.04 5 1 -0.49 -0.03 0.03 -0.24 0.08 -0.24 -0.14 0.02 -0.07 6 8 0.03 -0.02 -0.10 0.00 -0.05 0.02 -0.16 -0.03 -0.04 7 6 -0.05 -0.00 0.09 -0.04 -0.02 -0.01 0.36 0.17 0.08 8 6 0.03 -0.01 -0.06 0.02 -0.00 0.00 -0.14 -0.01 -0.03 9 1 -0.04 0.06 0.13 0.03 0.10 0.01 -0.18 -0.69 -0.05 10 1 0.03 0.21 0.05 -0.04 0.01 0.01 0.19 -0.18 -0.08 11 1 -0.08 -0.19 0.05 -0.03 -0.02 -0.02 0.10 -0.02 0.18 12 8 -0.00 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.05 -0.00 13 1 0.04 0.00 0.17 0.22 -0.25 -0.49 -0.12 -0.02 -0.02 14 1 -0.00 0.04 0.23 -0.18 -0.06 0.50 -0.21 -0.01 0.25 19 20 21 A A A Frequencies -- 1313.1949 1419.2477 1422.6642 Red. masses -- 1.1163 1.2519 1.2806 Frc consts -- 1.1342 1.4857 1.5271 IR Inten -- 0.3008 38.7379 11.1531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 0.05 -0.00 -0.00 -0.09 0.01 0.00 2 6 0.01 0.09 -0.01 0.03 0.01 0.03 -0.06 -0.00 -0.06 3 1 -0.01 -0.11 0.02 -0.14 -0.02 -0.14 0.30 0.03 0.30 4 1 -0.20 -0.07 -0.15 -0.13 -0.07 -0.04 0.29 0.14 0.07 5 1 0.19 -0.04 0.17 -0.12 0.07 -0.06 0.27 -0.15 0.12 6 8 -0.01 -0.03 0.01 -0.01 -0.00 -0.01 -0.02 0.00 0.02 7 6 -0.00 0.00 0.00 0.02 0.01 0.01 0.05 0.03 0.01 8 6 0.00 0.01 0.00 -0.06 -0.12 0.00 -0.04 -0.06 -0.00 9 1 0.01 -0.02 -0.01 0.04 0.44 -0.13 0.01 0.20 -0.06 10 1 0.00 -0.01 -0.01 0.23 0.44 0.24 0.12 0.20 0.11 11 1 -0.02 -0.01 0.00 0.30 0.37 -0.17 0.16 0.18 -0.07 12 8 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 13 1 0.64 -0.07 -0.11 -0.22 0.00 0.03 0.45 -0.01 -0.06 14 1 -0.63 0.06 0.08 -0.26 0.04 0.04 0.44 -0.07 -0.06 22 23 24 A A A Frequencies -- 1450.3634 1494.8956 1508.1665 Red. masses -- 1.3502 1.0485 1.0518 Frc consts -- 1.6734 1.3805 1.4095 IR Inten -- 18.5179 10.4183 7.5912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.13 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 3 1 -0.25 -0.05 -0.36 -0.01 -0.01 -0.01 -0.00 -0.07 0.02 4 1 -0.43 -0.03 0.03 0.00 0.01 0.01 0.04 -0.02 -0.03 5 1 -0.43 0.10 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.02 6 8 -0.01 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.03 0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.02 8 6 -0.01 -0.01 -0.00 -0.05 0.01 -0.01 0.01 -0.02 -0.05 9 1 -0.01 -0.01 0.01 0.05 0.41 -0.14 -0.25 0.18 0.65 10 1 -0.00 -0.01 0.00 0.54 -0.36 -0.15 -0.37 -0.13 -0.10 11 1 0.02 0.01 0.01 0.17 -0.29 0.50 0.47 0.13 0.25 12 8 0.00 -0.01 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 13 1 0.43 -0.02 -0.09 -0.01 -0.02 -0.02 -0.02 -0.04 -0.03 14 1 0.43 -0.07 -0.09 -0.00 0.02 -0.03 -0.03 0.03 -0.04 25 26 27 A A A Frequencies -- 1513.1831 1530.7440 1554.7297 Red. masses -- 1.0402 1.0480 1.0912 Frc consts -- 1.4033 1.4469 1.5540 IR Inten -- 5.5289 2.7496 2.1768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.03 0.00 0.01 -0.01 -0.01 -0.08 2 6 -0.00 -0.05 0.01 0.01 -0.01 -0.05 0.01 -0.00 -0.02 3 1 0.04 0.70 -0.13 -0.19 -0.05 -0.23 -0.09 -0.01 -0.11 4 1 -0.44 0.13 0.20 0.05 0.44 0.42 0.01 0.17 0.17 5 1 0.44 -0.03 -0.18 -0.04 -0.29 0.55 -0.00 -0.11 0.22 6 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.02 0.02 0.06 0.00 -0.02 -0.01 -0.01 0.03 0.04 10 1 -0.03 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 11 1 0.05 0.01 0.03 -0.02 0.01 -0.03 0.04 0.00 0.03 12 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 13 1 0.02 -0.01 0.02 -0.12 -0.18 -0.17 0.06 0.47 0.44 14 1 -0.03 0.01 -0.05 -0.09 0.13 -0.22 -0.02 -0.31 0.57 28 29 30 A A A Frequencies -- 1858.4536 3015.1917 3060.3257 Red. masses -- 11.2986 1.0601 1.0948 Frc consts -- 22.9920 5.6782 6.0410 IR Inten -- 260.4402 42.7633 27.4232 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.02 -0.04 -0.05 -0.00 -0.08 0.03 2 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 3 1 -0.02 0.01 -0.02 0.04 -0.01 -0.04 0.07 -0.01 -0.07 4 1 0.02 0.00 0.01 0.00 -0.01 0.01 0.01 -0.16 0.15 5 1 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.02 0.01 6 8 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.33 0.68 -0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.06 0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 9 1 0.01 0.24 -0.03 -0.01 0.00 -0.00 -0.11 0.01 -0.04 10 1 0.05 -0.14 -0.05 -0.00 -0.00 0.01 -0.01 -0.08 0.18 11 1 -0.04 -0.17 0.10 0.02 -0.02 -0.02 0.11 -0.12 -0.12 12 8 0.23 -0.44 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.12 0.07 0.06 0.02 -0.34 0.30 -0.06 0.60 -0.57 14 1 -0.06 -0.04 0.06 0.16 0.79 0.37 0.08 0.34 0.17 31 32 33 A A A Frequencies -- 3062.4558 3063.9608 3122.6101 Red. masses -- 1.0368 1.0443 1.0995 Frc consts -- 5.7290 5.7762 6.3165 IR Inten -- 14.7004 11.2502 7.8378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.03 -0.01 -0.00 -0.00 -0.00 2 6 -0.05 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 3 1 0.44 -0.10 -0.43 0.05 -0.01 -0.05 0.01 -0.00 -0.01 4 1 0.02 -0.39 0.37 0.00 -0.02 0.01 -0.00 0.00 -0.00 5 1 0.08 0.47 0.23 0.01 0.08 0.04 -0.00 -0.01 -0.01 6 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 -0.01 0.00 0.01 0.05 -0.01 0.03 -0.01 -0.08 9 1 0.06 -0.01 0.02 -0.35 0.04 -0.14 0.04 -0.01 -0.00 10 1 0.00 0.04 -0.10 -0.02 -0.25 0.59 -0.01 -0.28 0.62 11 1 -0.05 0.06 0.06 0.32 -0.35 -0.34 -0.40 0.45 0.40 12 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 0.01 -0.09 0.08 0.02 -0.19 0.18 -0.00 0.00 -0.00 14 1 -0.02 -0.07 -0.03 -0.03 -0.15 -0.07 0.00 0.02 0.01 34 35 36 A A A Frequencies -- 3133.2078 3143.3791 3175.1407 Red. masses -- 1.1023 1.1041 1.1029 Frc consts -- 6.3757 6.4276 6.5511 IR Inten -- 26.8626 25.6570 10.7892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 2 6 -0.04 -0.00 0.08 0.00 -0.09 -0.00 0.00 0.00 -0.00 3 1 0.54 -0.12 -0.51 -0.11 0.01 0.10 -0.00 0.00 0.00 4 1 -0.04 0.43 -0.40 -0.03 0.40 -0.40 0.00 -0.00 0.00 5 1 -0.05 -0.26 -0.11 0.13 0.70 0.35 -0.00 -0.00 -0.00 6 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.03 -0.03 9 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.85 -0.07 0.33 10 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 -0.10 0.24 11 1 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.15 -0.18 -0.18 12 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.01 0.06 -0.06 -0.01 0.07 -0.07 -0.00 -0.00 0.00 14 1 -0.00 -0.01 -0.01 0.02 0.08 0.04 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 233.850787 882.336548 1020.097129 X 0.999316 0.036953 -0.001717 Y -0.036948 0.999313 0.002896 Z 0.001823 -0.002831 0.999994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.37038 0.09816 0.08491 Rotational constants (GHZ): 7.71749 2.04541 1.76919 1 imaginary frequencies ignored. Zero-point vibrational energy 309690.4 (Joules/Mol) 74.01778 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.00 176.95 281.74 368.05 491.04 (Kelvin) 636.10 842.76 890.01 1156.85 1194.03 1366.74 1464.97 1542.70 1561.65 1652.26 1710.99 1755.92 1889.39 2041.98 2046.90 2086.75 2150.82 2169.92 2177.13 2202.40 2236.91 2673.90 4338.19 4403.13 4406.19 4408.36 4492.74 4507.99 4522.62 4568.32 Zero-point correction= 0.117955 (Hartree/Particle) Thermal correction to Energy= 0.124699 Thermal correction to Enthalpy= 0.125643 Thermal correction to Gibbs Free Energy= 0.086841 Sum of electronic and zero-point Energies= -307.568666 Sum of electronic and thermal Energies= -307.561922 Sum of electronic and thermal Enthalpies= -307.560978 Sum of electronic and thermal Free Energies= -307.599780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.250 22.573 81.664 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.845 Vibrational 76.472 16.612 15.480 Vibration 1 0.596 1.976 4.657 Vibration 2 0.610 1.930 3.053 Vibration 3 0.636 1.846 2.172 Vibration 4 0.666 1.753 1.690 Vibration 5 0.721 1.593 1.206 Vibration 6 0.802 1.378 0.820 Vibration 7 0.943 1.062 0.475 Vibration 8 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.113702D-39 -39.944232 -91.974993 Total V=0 0.204731D+15 14.311183 32.952716 Vib (Bot) 0.213181D-52 -52.671251 -121.280037 Vib (Bot) 1 0.381147D+01 0.581093 1.338016 Vib (Bot) 2 0.166048D+01 0.220233 0.507105 Vib (Bot) 3 0.101989D+01 0.008552 0.019692 Vib (Bot) 4 0.760848D+00 -0.118702 -0.273322 Vib (Bot) 5 0.543617D+00 -0.264707 -0.609510 Vib (Bot) 6 0.390356D+00 -0.408539 -0.940696 Vib (Bot) 7 0.258651D+00 -0.587286 -1.352276 Vib (Bot) 8 0.236763D+00 -0.625686 -1.440695 Vib (V=0) 0.383852D+02 1.584164 3.647672 Vib (V=0) 1 0.434413D+01 0.637903 1.468825 Vib (V=0) 2 0.223412D+01 0.349107 0.803849 Vib (V=0) 3 0.163586D+01 0.213745 0.492167 Vib (V=0) 4 0.141043D+01 0.149353 0.343897 Vib (V=0) 5 0.123859D+01 0.092929 0.213976 Vib (V=0) 6 0.113433D+01 0.054740 0.126045 Vib (V=0) 7 0.106294D+01 0.026508 0.061038 Vib (V=0) 8 0.105322D+01 0.022521 0.051856 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324763D+08 7.511566 17.296020 Rotational 0.164230D+06 5.215453 12.009024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004633 -0.000002470 -0.000002221 2 6 0.000002143 0.000000316 0.000002200 3 1 -0.000000963 -0.000000017 0.000001375 4 1 0.000000392 -0.000000602 -0.000000500 5 1 0.000000169 0.000001164 -0.000000471 6 8 0.000006401 0.000003779 0.000015694 7 6 -0.000013093 -0.000004140 -0.000020838 8 6 0.000002238 -0.000001020 0.000002694 9 1 0.000000421 0.000000619 0.000000341 10 1 0.000001516 -0.000000333 -0.000001389 11 1 -0.000000189 -0.000001624 -0.000000355 12 8 0.000005952 0.000004898 0.000003569 13 1 -0.000000213 0.000001043 -0.000000117 14 1 -0.000000143 -0.000001614 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020838 RMS 0.000005044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015763 RMS 0.000002782 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01102 0.00103 0.00232 0.00319 0.04563 Eigenvalues --- 0.04644 0.04670 0.05006 0.05696 0.05852 Eigenvalues --- 0.06398 0.10190 0.12272 0.12632 0.12864 Eigenvalues --- 0.13016 0.13520 0.13790 0.15356 0.16971 Eigenvalues --- 0.20107 0.23982 0.24522 0.30393 0.31547 Eigenvalues --- 0.32389 0.32902 0.33965 0.34163 0.34258 Eigenvalues --- 0.34495 0.34952 0.35419 0.35911 0.39218 Eigenvalues --- 0.91590 Eigenvectors required to have negative eigenvalues: D14 D13 A13 D19 A14 1 0.72614 0.67239 0.07192 -0.05648 0.05497 A19 D18 A15 D20 A16 1 0.03933 -0.03764 -0.03385 -0.03357 -0.02500 Angle between quadratic step and forces= 81.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020664 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86811 0.00000 0.00000 0.00001 0.00001 2.86812 R2 2.71644 -0.00000 0.00000 -0.00001 -0.00001 2.71643 R3 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 R4 2.07920 -0.00000 0.00000 -0.00000 -0.00000 2.07919 R5 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07032 R6 2.06848 -0.00000 0.00000 -0.00000 -0.00000 2.06847 R7 2.06761 -0.00000 0.00000 -0.00000 -0.00000 2.06760 R8 2.60910 0.00002 0.00000 0.00006 0.00006 2.60916 R9 2.85775 -0.00000 0.00000 -0.00001 -0.00001 2.85774 R10 2.27435 -0.00001 0.00000 -0.00001 -0.00001 2.27433 R11 2.06158 -0.00000 0.00000 -0.00000 -0.00000 2.06158 R12 2.07159 -0.00000 0.00000 -0.00001 -0.00001 2.07158 R13 2.07003 -0.00000 0.00000 -0.00000 -0.00000 2.07003 A1 1.88296 0.00000 0.00000 0.00001 0.00001 1.88297 A2 1.93692 -0.00000 0.00000 -0.00001 -0.00001 1.93692 A3 1.93187 -0.00000 0.00000 -0.00001 -0.00001 1.93186 A4 1.90418 -0.00000 0.00000 0.00001 0.00001 1.90419 A5 1.92230 -0.00000 0.00000 0.00001 0.00001 1.92231 A6 1.88570 -0.00000 0.00000 -0.00001 -0.00001 1.88569 A7 1.92129 0.00000 0.00000 0.00001 0.00001 1.92131 A8 1.93120 -0.00000 0.00000 -0.00001 -0.00001 1.93119 A9 1.92700 -0.00000 0.00000 -0.00000 -0.00000 1.92700 A10 1.89521 -0.00000 0.00000 -0.00000 -0.00000 1.89521 A11 1.89598 -0.00000 0.00000 -0.00000 -0.00000 1.89598 A12 1.89232 0.00000 0.00000 -0.00000 -0.00000 1.89232 A13 2.04020 -0.00000 0.00000 -0.00001 -0.00001 2.04019 A14 1.98480 -0.00000 0.00000 -0.00000 -0.00000 1.98480 A15 2.11751 0.00000 0.00000 -0.00002 -0.00002 2.11749 A16 2.17807 0.00000 0.00000 0.00003 0.00003 2.17810 A17 1.92432 0.00000 0.00000 0.00000 0.00000 1.92433 A18 1.90064 0.00000 0.00000 0.00002 0.00002 1.90066 A19 1.94051 -0.00000 0.00000 -0.00001 -0.00001 1.94050 A20 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A21 1.91772 -0.00000 0.00000 -0.00001 -0.00001 1.91771 A22 1.86663 0.00000 0.00000 0.00001 0.00001 1.86663 D1 3.13126 0.00000 0.00000 0.00005 0.00005 3.13131 D2 -1.05698 0.00000 0.00000 0.00005 0.00005 -1.05693 D3 1.03805 0.00000 0.00000 0.00004 0.00004 1.03809 D4 1.04608 -0.00000 0.00000 0.00004 0.00004 1.04612 D5 3.14102 -0.00000 0.00000 0.00004 0.00004 3.14106 D6 -1.04713 -0.00000 0.00000 0.00003 0.00003 -1.04710 D7 -1.04758 0.00000 0.00000 0.00006 0.00006 -1.04751 D8 1.04736 0.00000 0.00000 0.00007 0.00007 1.04743 D9 -3.14079 0.00000 0.00000 0.00006 0.00006 -3.14073 D10 3.14012 0.00000 0.00000 0.00014 0.00014 3.14026 D11 -1.03724 0.00000 0.00000 0.00014 0.00014 -1.03710 D12 1.02979 -0.00000 0.00000 0.00014 0.00014 1.02993 D13 -1.46787 0.00000 0.00000 0.00025 0.00025 -1.46762 D14 1.75044 -0.00000 0.00000 0.00019 0.00019 1.75063 D15 3.07186 -0.00000 0.00000 0.00003 0.00003 3.07190 D16 -1.11188 -0.00000 0.00000 0.00005 0.00005 -1.11183 D17 0.94047 -0.00000 0.00000 0.00005 0.00005 0.94052 D18 -0.14954 0.00000 0.00000 0.00010 0.00010 -0.14944 D19 1.94990 0.00000 0.00000 0.00011 0.00011 1.95002 D20 -2.28094 0.00000 0.00000 0.00012 0.00012 -2.28082 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-7.657122D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4375 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1003 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0956 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0941 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3807 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5123 -DE/DX = 0.0 ! ! R10 R(7,12) 1.2035 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0962 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0954 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.8856 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.9776 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.6879 -DE/DX = 0.0 ! ! A4 A(6,1,13) 109.1014 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.1394 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.0426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.0819 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.6496 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.4092 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5878 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.6316 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.4221 -DE/DX = 0.0 ! ! A13 A(1,6,7) 116.895 -DE/DX = 0.0 ! ! A14 A(6,7,8) 113.7207 -DE/DX = 0.0 ! ! A15 A(6,7,12) 121.3243 -DE/DX = 0.0 ! ! A16 A(8,7,12) 124.7944 -DE/DX = 0.0 ! ! A17 A(7,8,9) 110.2555 -DE/DX = 0.0 ! ! A18 A(7,8,10) 108.8987 -DE/DX = 0.0 ! ! A19 A(7,8,11) 111.183 -DE/DX = 0.0 ! ! A20 A(9,8,10) 109.605 -DE/DX = 0.0 ! ! A21 A(9,8,11) 109.8774 -DE/DX = 0.0 ! ! A22 A(10,8,11) 106.95 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.4081 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.5607 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.4759 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 59.936 -DE/DX = 0.0 ! ! D5 D(13,1,2,4) 179.9671 -DE/DX = 0.0 ! ! D6 D(13,1,2,5) -59.9962 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0218 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.0094 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.954 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.9159 -DE/DX = 0.0 ! ! D11 D(13,1,6,7) -59.4296 -DE/DX = 0.0 ! ! D12 D(14,1,6,7) 59.0026 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -84.1027 -DE/DX = 0.0 ! ! D14 D(1,6,7,12) 100.2929 -DE/DX = 0.0 ! ! D15 D(6,7,8,9) 176.0048 -DE/DX = 0.0 ! ! D16 D(6,7,8,10) -63.7059 -DE/DX = 0.0 ! ! D17 D(6,7,8,11) 53.8847 -DE/DX = 0.0 ! ! D18 D(12,7,8,9) -8.568 -DE/DX = 0.0 ! ! D19 D(12,7,8,10) 111.7213 -DE/DX = 0.0 ! ! D20 D(12,7,8,11) -130.6881 -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 0.126918D+01 0.322593D+01 0.107605D+02 x 0.702700D+00 0.178609D+01 0.595774D+01 y 0.983229D+00 0.249912D+01 0.833616D+01 z 0.387665D+00 0.985346D+00 0.328676D+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 0.480930D+02 0.712664D+01 0.792946D+01 aniso 0.168293D+02 0.249385D+01 0.277478D+01 xx 0.429864D+02 0.636993D+01 0.708751D+01 yx 0.346281D+00 0.513135D-01 0.570940D-01 yy 0.473046D+02 0.700982D+01 0.779948D+01 zx 0.793713D+01 0.117616D+01 0.130866D+01 zy 0.753332D+00 0.111632D+00 0.124208D+00 zz 0.539878D+02 0.800016D+01 0.890138D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04808450 -0.00845926 0.04233216 6 -1.55648258 -2.29866672 0.88241568 1 -0.44642710 -3.43210961 2.21257822 1 -3.30863694 -1.71617163 1.81475265 1 -2.04298998 -3.47803888 -0.74466640 8 -1.57207053 1.39583621 -1.71393868 6 -0.52834028 3.57198614 -2.70509692 6 -0.84531991 5.86538122 -1.02980518 1 0.12943298 7.48722151 -1.84809403 1 -2.86496244 6.28826739 -0.84628028 1 -0.12886370 5.50275280 0.87813098 8 0.39073719 3.60136372 -4.78526386 1 1.71304784 -0.58139530 -0.89368852 1 0.44725857 1.18317375 1.67257822 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126918D+01 0.322593D+01 0.107605D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.126918D+01 0.322593D+01 0.107605D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.480930D+02 0.712664D+01 0.792946D+01 aniso 0.168293D+02 0.249385D+01 0.277478D+01 xx 0.401998D+02 0.595700D+01 0.662805D+01 yx 0.838042D+00 0.124185D+00 0.138174D+00 yy 0.541365D+02 0.802220D+01 0.892590D+01 zx -0.379411D+01 -0.562230D+00 -0.625565D+00 zy -0.530922D+01 -0.786745D+00 -0.875372D+00 zz 0.499426D+02 0.740073D+01 0.823442D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C4H8O2\BESSELMAN\02-Oct-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C4H8O2 ethyl acetate\\0,1\C,-0.0055965518,0.0232961097,0.024398405 5\C,0.0279603433,-0.0248088195,1.5410031497\H,1.0642304621,0.003442418 5,1.8954292862\H,-0.5096286544,0.8285841283,1.9662653161\H,-0.44069212 51,-0.9444252986,1.9040369052\O,-1.3814107729,-0.0302336167,-0.3886619 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SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 7 minutes 19.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.2 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Oct 2 08:34:23 2020.