Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/96552/Gau-25439.inp" -scrdir="/scratch/webmo-13362/96552/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-Mar-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-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=2,16=1,25=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=1,14=-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=2,16=1,25=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=1,14=-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; ----------------------------------------------------------------- C4H6ON(-1) cyanohydrin intermediate transition state with freq Cs ----------------------------------------------------------------- Symbolic Z-matrix: Charge = -1 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 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 N 10 B10 2 A9 1 D8 0 O 1 B11 2 A10 3 D9 0 Variables: B1 1.54843 B2 1.09413 B3 1.10207 B4 1.09675 B5 1.54843 B6 1.09413 B7 1.09675 B8 1.10207 B9 1.965 B10 1.17299 B11 1.25551 A1 109.16605 A2 108.14015 A3 113.31737 A4 112.23187 A5 109.16605 A6 113.31737 A7 108.14015 A8 97.35111 A9 149.26841 A10 117.23196 D1 117.18061 D2 -121.88518 D3 171.38108 D4 -171.38108 D5 -49.4959 D6 71.43831 D7 70.30559 D8 162.57141 D9 -48.59446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5484 estimate D2E/DX2 ! ! R2 R(1,6) 1.5484 estimate D2E/DX2 ! ! R3 R(1,10) 1.965 estimate D2E/DX2 ! ! R4 R(1,12) 1.2555 estimate D2E/DX2 ! ! R5 R(2,3) 1.0941 estimate D2E/DX2 ! ! R6 R(2,4) 1.1021 estimate D2E/DX2 ! ! R7 R(2,5) 1.0968 estimate D2E/DX2 ! ! R8 R(6,7) 1.0941 estimate D2E/DX2 ! ! R9 R(6,8) 1.0968 estimate D2E/DX2 ! ! R10 R(6,9) 1.1021 estimate D2E/DX2 ! ! R11 R(10,11) 1.173 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.2319 estimate D2E/DX2 ! ! A2 A(2,1,10) 97.3511 estimate D2E/DX2 ! ! A3 A(2,1,12) 117.232 estimate D2E/DX2 ! ! A4 A(6,1,10) 97.3511 estimate D2E/DX2 ! ! A5 A(6,1,12) 117.232 estimate D2E/DX2 ! ! A6 A(10,1,12) 111.5699 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.1661 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.1402 estimate D2E/DX2 ! ! A9 A(1,2,5) 113.3174 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.9276 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.1619 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.9879 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.1661 estimate D2E/DX2 ! ! A14 A(1,6,8) 113.3174 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.1402 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.1619 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.9276 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9879 estimate D2E/DX2 ! ! A19 L(1,10,11,3,-1) 180.3549 estimate D2E/DX2 ! ! A20 L(1,10,11,3,-2) 193.94 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 171.3811 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -71.4383 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 49.4959 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 70.3056 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -172.5138 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -51.5796 estimate D2E/DX2 ! ! D7 D(12,1,2,3) -48.5945 estimate D2E/DX2 ! ! D8 D(12,1,2,4) 68.5861 estimate D2E/DX2 ! ! D9 D(12,1,2,5) -170.4796 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -171.3811 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -49.4959 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 71.4383 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -70.3056 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 51.5796 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 172.5138 estimate D2E/DX2 ! ! D16 D(12,1,6,7) 48.5945 estimate D2E/DX2 ! ! D17 D(12,1,6,8) 170.4796 estimate D2E/DX2 ! ! D18 D(12,1,6,9) -68.5861 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 59 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 1.548433 3 1 0 1.033482 0.000000 1.907643 4 1 0 -0.478402 0.931646 1.891555 5 1 0 -0.532010 -0.855202 1.982554 6 6 0 -1.417136 -0.214800 -0.585858 7 1 0 -1.340435 -0.359823 -1.667618 8 1 0 -1.944391 -1.069282 -0.144577 9 1 0 -2.004662 0.700305 -0.407083 10 6 0 0.656769 -1.834848 -0.251421 11 7 0 1.206183 -2.837034 -0.515360 12 8 0 0.738338 0.837317 -0.574514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548433 0.000000 3 H 2.169605 1.094129 0.000000 4 H 2.162132 1.102073 1.775955 0.000000 5 H 2.223719 1.096752 1.785426 1.789966 0.000000 6 C 1.548433 2.570917 3.502745 2.886717 2.791112 7 H 2.169605 3.502745 4.306674 3.883130 3.771300 8 H 2.223719 2.791112 3.771300 3.209154 2.562292 9 H 2.162132 2.886717 3.883130 2.768885 3.209154 10 C 1.965000 2.652826 2.858345 3.678919 2.713585 11 N 3.125577 3.709835 3.734907 4.778495 3.631603 12 O 1.255511 2.398572 2.636155 2.751518 3.319187 6 7 8 9 10 6 C 0.000000 7 H 1.094129 0.000000 8 H 1.096752 1.785426 0.000000 9 H 1.102073 1.775955 1.789966 0.000000 10 C 2.652826 2.858345 2.713585 3.678919 0.000000 11 N 3.709835 3.734907 3.631603 4.778495 1.172985 12 O 2.398572 2.636155 3.319187 2.751518 2.692863 11 12 11 N 0.000000 12 O 3.704488 0.000000 Stoichiometry C4H6NO(1-) Framework group CS[SG(C2NO),X(C2H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555868 0.194569 0.000000 2 6 0 -0.861617 -0.612747 1.285458 3 1 0 -0.487269 -0.061596 2.153337 4 1 0 -1.955855 -0.698835 1.384442 5 1 0 -0.423501 -1.618183 1.281146 6 6 0 -0.861617 -0.612747 -1.285458 7 1 0 -0.487269 -0.061596 -2.153337 8 1 0 -0.423501 -1.618183 -1.281146 9 1 0 -1.955855 -0.698835 -1.384442 10 6 0 1.392432 -0.061071 0.000000 11 7 0 2.563744 0.001563 0.000000 12 8 0 -0.861617 1.412283 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8899906 2.4738624 2.3694552 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.2046210229 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 102 RedAO= T EigKep= 3.11D-03 NBF= 65 37 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 65 37 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=20813406. 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) = -285.993206992 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0089 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.88257 -14.09746 -10.08583 -10.01317 -10.01316 Alpha occ. eigenvalues -- -9.97384 -0.78889 -0.65856 -0.57354 -0.52583 Alpha occ. eigenvalues -- -0.35529 -0.29024 -0.25942 -0.25928 -0.23143 Alpha occ. eigenvalues -- -0.19282 -0.19086 -0.18273 -0.14121 -0.10506 Alpha occ. eigenvalues -- -0.10349 -0.04039 -0.02364 Alpha virt. eigenvalues -- 0.22479 0.25596 0.25873 0.27148 0.30415 Alpha virt. eigenvalues -- 0.32038 0.33013 0.34048 0.35200 0.38199 Alpha virt. eigenvalues -- 0.44291 0.53630 0.56738 0.66953 0.72189 Alpha virt. eigenvalues -- 0.73022 0.74830 0.77724 0.81194 0.85613 Alpha virt. eigenvalues -- 0.85638 0.88407 0.90452 0.91121 0.93353 Alpha virt. eigenvalues -- 0.98714 1.03661 1.04303 1.04872 1.06102 Alpha virt. eigenvalues -- 1.06796 1.07477 1.10381 1.11509 1.14369 Alpha virt. eigenvalues -- 1.14924 1.25916 1.29524 1.43155 1.50556 Alpha virt. eigenvalues -- 1.59130 1.62085 1.63656 1.72616 1.77453 Alpha virt. eigenvalues -- 1.77730 1.79486 1.82537 1.93680 1.98463 Alpha virt. eigenvalues -- 1.99836 2.02806 2.06545 2.07933 2.18555 Alpha virt. eigenvalues -- 2.18852 2.22297 2.28090 2.31239 2.39312 Alpha virt. eigenvalues -- 2.39678 2.42753 2.43990 2.47565 2.69121 Alpha virt. eigenvalues -- 2.71817 2.77975 2.83291 2.87832 2.89320 Alpha virt. eigenvalues -- 3.06889 3.15770 3.18561 4.07788 4.14939 Alpha virt. eigenvalues -- 4.33576 4.42304 4.45522 4.76216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.456136 0.295691 -0.018727 -0.025056 -0.009297 0.295691 2 C 0.295691 5.430677 0.349089 0.319370 0.299302 -0.123365 3 H -0.018727 0.349089 0.590608 -0.032043 -0.026631 0.007186 4 H -0.025056 0.319370 -0.032043 0.677807 -0.032319 -0.005097 5 H -0.009297 0.299302 -0.026631 -0.032319 0.653140 0.005908 6 C 0.295691 -0.123365 0.007186 -0.005097 0.005908 5.430677 7 H -0.018727 0.007186 -0.000233 -0.000154 -0.000273 0.349089 8 H -0.009297 0.005908 -0.000273 0.000227 -0.000950 0.299302 9 H -0.025056 -0.005097 -0.000154 0.005289 0.000227 0.319370 10 C 0.118772 -0.053318 -0.003630 0.005436 0.006709 -0.053318 11 N -0.026426 0.000725 0.000460 -0.000093 -0.000473 0.000725 12 O 0.534443 -0.083633 0.006004 0.001514 0.004076 -0.083633 7 8 9 10 11 12 1 C -0.018727 -0.009297 -0.025056 0.118772 -0.026426 0.534443 2 C 0.007186 0.005908 -0.005097 -0.053318 0.000725 -0.083633 3 H -0.000233 -0.000273 -0.000154 -0.003630 0.000460 0.006004 4 H -0.000154 0.000227 0.005289 0.005436 -0.000093 0.001514 5 H -0.000273 -0.000950 0.000227 0.006709 -0.000473 0.004076 6 C 0.349089 0.299302 0.319370 -0.053318 0.000725 -0.083633 7 H 0.590608 -0.026631 -0.032043 -0.003630 0.000460 0.006004 8 H -0.026631 0.653140 -0.032319 0.006709 -0.000473 0.004076 9 H -0.032043 -0.032319 0.677807 0.005436 -0.000093 0.001514 10 C -0.003630 0.006709 0.005436 5.245574 0.759946 -0.047807 11 N 0.000460 -0.000473 -0.000093 0.759946 6.835753 0.000185 12 O 0.006004 0.004076 0.001514 -0.047807 0.000185 8.274554 Mulliken charges: 1 1 C 0.431852 2 C -0.442534 3 H 0.128345 4 H 0.085119 5 H 0.100581 6 C -0.442534 7 H 0.128345 8 H 0.100581 9 H 0.085119 10 C 0.013121 11 N -0.570697 12 O -0.617298 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.431852 2 C -0.128489 6 C -0.128489 10 C 0.013121 11 N -0.570697 12 O -0.617298 Electronic spatial extent (au): = 627.6581 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0368 Y= -2.9051 Z= 0.0000 Tot= 4.9735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6255 YY= -44.9089 ZZ= -39.5158 XY= 2.8933 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9421 YY= 2.7745 ZZ= 8.1676 XY= 2.8933 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.9446 YYY= -2.6372 ZZZ= 0.0000 XYY= 4.8733 XXY= 0.0315 XXZ= 0.0000 XZZ= 0.9658 YZZ= 4.8154 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.3457 YYYY= -174.8698 ZZZZ= -229.0683 XXXY= -2.1296 XXXZ= 0.0000 YYYX= 2.2324 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -112.3606 XXZZ= -119.9362 YYZZ= -68.0151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.7072 N-N= 2.092046210229D+02 E-N=-1.094875984212D+03 KE= 2.834842993059D+02 Symmetry A' KE= 2.350872814710D+02 Symmetry A" KE= 4.839701783488D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303777 0.000642338 0.000137057 2 6 0.000007542 -0.000018524 -0.000144209 3 1 -0.000001674 -0.000000983 0.000018074 4 1 -0.000012811 0.000013559 0.000004194 5 1 0.000019542 -0.000012526 0.000013509 6 6 0.000136647 0.000001045 0.000050229 7 1 -0.000017107 -0.000003322 -0.000005170 8 1 -0.000003543 -0.000016025 -0.000021259 9 1 -0.000010113 0.000013968 0.000008257 10 6 0.000256267 -0.000587831 -0.000110996 11 7 -0.000029186 -0.000007018 0.000020086 12 8 -0.000041785 -0.000024681 0.000030228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642338 RMS 0.000166417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000649561 RMS 0.000097054 Search for a saddle point. Step number 1 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.03821 0.05270 0.05270 Eigenvalues --- 0.05857 0.05857 0.08789 0.09550 0.12628 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20156 0.25000 0.25000 0.25000 Eigenvalues --- 0.27785 0.27785 0.33454 0.33454 0.34044 Eigenvalues --- 0.34044 0.34340 0.34340 0.81233 1.19659 Eigenvectors required to have negative eigenvalues: D2 D1 D5 D4 D8 1 -0.26299 -0.26299 -0.26299 -0.26299 -0.26299 D7 D3 D6 D9 D10 1 -0.26299 -0.26299 -0.26299 -0.26299 0.20481 RFO step: Lambda0=2.300134761D-03 Lambda=-4.57072546D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.023 Iteration 1 RMS(Cart)= 0.12402704 RMS(Int)= 0.30969017 Iteration 2 RMS(Cart)= 0.12528239 RMS(Int)= 0.19148157 Iteration 3 RMS(Cart)= 0.12512080 RMS(Int)= 0.08245539 Iteration 4 RMS(Cart)= 0.08770549 RMS(Int)= 0.00666114 Iteration 5 RMS(Cart)= 0.00690829 RMS(Int)= 0.00002445 Iteration 6 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.51D-01 for atom 8. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92611 -0.00011 0.00000 -0.00001 -0.00001 2.92610 R2 2.92611 -0.00011 0.00000 -0.00001 -0.00001 2.92610 R3 3.71331 0.00065 0.00000 0.00016 0.00016 3.71347 R4 2.37257 -0.00005 0.00000 0.00000 0.00000 2.37257 R5 2.06760 0.00000 0.00000 0.00000 0.00000 2.06760 R6 2.08262 0.00002 0.00000 0.00000 0.00000 2.08262 R7 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R8 2.06760 0.00000 0.00000 0.00000 0.00000 2.06760 R9 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R10 2.08262 0.00002 0.00000 0.00000 0.00000 2.08262 R11 2.21662 -0.00001 0.00000 0.00000 0.00000 2.21662 A1 1.95882 0.00003 0.00000 0.00000 0.00000 1.95882 A2 1.69910 -0.00001 0.00000 0.00000 0.00000 1.69910 A3 2.04608 -0.00001 0.00000 0.00000 0.00000 2.04608 A4 1.69910 -0.00001 0.00000 0.00000 0.00000 1.69909 A5 2.04608 -0.00001 0.00000 0.00000 0.00000 2.04608 A6 1.94726 0.00002 0.00000 0.00000 0.00000 1.94727 A7 1.90531 0.00002 0.00000 0.00000 0.00000 1.90531 A8 1.88740 -0.00001 0.00000 0.00000 0.00000 1.88740 A9 1.97776 0.00002 0.00000 0.00000 0.00000 1.97776 A10 1.88369 -0.00001 0.00000 0.00000 0.00000 1.88369 A11 1.90523 -0.00002 0.00000 0.00000 0.00000 1.90523 A12 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A13 1.90531 0.00002 0.00000 0.00000 0.00000 1.90531 A14 1.97776 0.00002 0.00000 0.00000 0.00000 1.97776 A15 1.88740 -0.00001 0.00000 0.00000 0.00000 1.88740 A16 1.90523 -0.00002 0.00000 0.00000 0.00000 1.90523 A17 1.88369 -0.00001 0.00000 0.00000 0.00000 1.88369 A18 1.90220 0.00000 0.00000 0.00000 0.00000 1.90220 A19 3.14779 0.00000 0.00000 0.00000 0.00000 3.14779 A20 3.38489 -0.00007 0.00000 -0.00001 -0.00001 3.38489 D1 2.99116 0.00000 0.00000 -0.78897 -0.78897 2.20220 D2 -1.24683 0.00000 0.00000 -0.78897 -0.78897 -2.03580 D3 0.86387 0.00000 0.00000 -0.78897 -0.78897 0.07490 D4 1.22706 0.00001 0.00000 -0.78896 -0.78896 0.43810 D5 -3.01093 0.00001 0.00000 -0.78896 -0.78896 2.48329 D6 -0.90023 0.00002 0.00000 -0.78896 -0.78896 -1.68920 D7 -0.84813 0.00000 0.00000 -0.78897 -0.78897 -1.63710 D8 1.19705 0.00000 0.00000 -0.78897 -0.78897 0.40809 D9 -2.97543 0.00000 0.00000 -0.78897 -0.78897 2.51879 D10 -2.99116 0.00000 0.00000 0.61444 0.61444 -2.37673 D11 -0.86387 0.00000 0.00000 0.61444 0.61444 -0.24943 D12 1.24683 0.00000 0.00000 0.61444 0.61444 1.86127 D13 -1.22706 -0.00001 0.00000 0.61444 0.61444 -0.61263 D14 0.90023 -0.00001 0.00000 0.61443 0.61443 1.51467 D15 3.01093 -0.00001 0.00000 0.61444 0.61444 -2.65782 D16 0.84813 0.00000 0.00000 0.61444 0.61444 1.46257 D17 2.97543 0.00000 0.00000 0.61444 0.61444 -2.69332 D18 -1.19705 0.00000 0.00000 0.61444 0.61444 -0.58262 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 1.353859 0.001800 NO RMS Displacement 0.432516 0.001200 NO Predicted change in Energy= 1.040271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067236 0.062618 0.027804 2 6 0 -0.036888 -0.056260 1.571364 3 1 0 0.784842 -0.716432 1.864710 4 1 0 0.165664 0.943476 1.988579 5 1 0 -0.973695 -0.437029 1.995951 6 6 0 -1.457181 -0.285127 -0.559356 7 1 0 -1.326255 -0.921554 -1.439661 8 1 0 -2.116361 -0.791509 0.156133 9 1 0 -1.935717 0.652172 -0.886525 10 6 0 0.810623 -1.649068 -0.373501 11 7 0 1.521709 -2.531696 -0.675525 12 8 0 0.548229 1.028686 -0.486220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548428 0.000000 3 H 2.169603 1.094129 0.000000 4 H 2.162127 1.102074 1.775955 0.000000 5 H 2.223716 1.096753 1.785424 1.789968 0.000000 6 C 1.548428 2.570910 3.329982 3.261145 2.605077 7 H 2.169603 3.387842 3.926534 4.178156 3.487476 8 H 2.223716 2.620626 3.367766 3.402303 2.194600 9 H 2.162127 3.185694 4.104121 3.573078 3.228082 10 C 1.965083 2.652888 2.424885 3.566046 3.204236 11 N 3.122480 3.688566 3.207952 4.584008 4.213248 12 O 1.255510 2.398566 2.937396 2.505643 3.259715 6 7 8 9 10 6 C 0.000000 7 H 1.094129 0.000000 8 H 1.096753 1.785424 0.000000 9 H 1.102074 1.775955 1.789968 0.000000 10 C 2.652887 2.496441 3.095667 3.619569 0.000000 11 N 3.732874 3.359667 4.117701 4.704820 1.172985 12 O 2.398566 2.868131 3.290253 2.544011 2.692940 11 12 11 N 0.000000 12 O 3.695920 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C2N1O1),X(C2H6)] New FWG=C01 [X(C4H6N1O1)] 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 -0.557927 0.004082 -0.190390 2 6 0 -0.830395 1.295968 0.618571 3 1 0 0.073854 1.911906 0.627067 4 1 0 -1.622305 1.863068 0.102970 5 1 0 -1.144393 1.103217 1.651585 6 6 0 -0.894533 -1.274140 0.616130 7 1 0 -0.095246 -2.008082 0.476169 8 1 0 -1.028608 -1.088014 1.688625 9 1 0 -1.824029 -1.702775 0.207626 10 6 0 1.390199 -0.044775 0.062532 11 7 0 2.559821 -0.009912 -0.019104 12 8 0 -0.865261 0.012907 -1.407672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8858819 2.4781292 2.3726500 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.3862303322 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.33D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707617 0.706414 0.003486 0.015665 Ang= 89.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.982512533 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0086 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 -0.005290606 0.005903256 0.001192054 2 6 0.010349358 0.003092070 0.008396490 3 1 -0.002001907 0.001333438 0.004618738 4 1 -0.002432947 -0.001781373 -0.001602072 5 1 0.000675078 -0.001930238 0.000916769 6 6 -0.002602530 0.000960482 -0.011143832 7 1 -0.004160180 0.001049960 -0.000305980 8 1 0.000042134 -0.002561210 -0.001413949 9 1 0.000452402 -0.000963293 0.002850346 10 6 0.001698206 -0.001256849 -0.000918805 11 7 0.000301199 -0.001251201 -0.000375233 12 8 0.002969793 -0.002595043 -0.002214524 ------------------------------------------------------------------- Cartesian Forces: Max 0.011143832 RMS 0.003693069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012352463 RMS 0.003468565 Search for a saddle point. Step number 2 out of a maximum of 59 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 --- 0.00098 0.00246 0.03821 0.05270 0.05270 Eigenvalues --- 0.05857 0.05857 0.08789 0.09550 0.12628 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20156 0.24988 0.25000 0.25000 Eigenvalues --- 0.27758 0.27785 0.33453 0.33454 0.34044 Eigenvalues --- 0.34044 0.34340 0.34340 0.81233 1.19659 Eigenvectors required to have negative eigenvalues: D6 D4 D3 D1 D5 1 -0.32428 -0.32141 -0.32005 -0.31717 -0.31534 D9 D7 D2 D8 D14 1 -0.31452 -0.31164 -0.31110 -0.30557 0.11501 RFO step: Lambda0=3.301781311D-03 Lambda=-3.83006858D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10272051 RMS(Int)= 0.09342113 Iteration 2 RMS(Cart)= 0.09160702 RMS(Int)= 0.01136119 Iteration 3 RMS(Cart)= 0.01266774 RMS(Int)= 0.00026001 Iteration 4 RMS(Cart)= 0.00015799 RMS(Int)= 0.00020557 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92610 0.01235 0.00000 0.05917 0.05917 2.98527 R2 2.92610 0.00976 0.00000 0.04678 0.04678 2.97289 R3 3.71347 0.00337 0.00000 0.04397 0.04397 3.75743 R4 2.37257 0.00037 0.00000 0.00062 0.00062 2.37319 R5 2.06760 -0.00109 0.00000 -0.00424 -0.00424 2.06337 R6 2.08262 -0.00267 0.00000 -0.01064 -0.01064 2.07198 R7 2.07256 0.00045 0.00000 0.00176 0.00176 2.07432 R8 2.06760 -0.00086 0.00000 -0.00335 -0.00335 2.06425 R9 2.07256 0.00023 0.00000 0.00091 0.00091 2.07347 R10 2.08262 -0.00186 0.00000 -0.00741 -0.00741 2.07521 R11 2.21662 0.00122 0.00000 0.00136 0.00136 2.21799 A1 1.95882 0.00986 0.00000 0.06283 0.06255 2.02137 A2 1.69910 0.00057 0.00000 0.01261 0.01219 1.71128 A3 2.04608 -0.00408 0.00000 -0.01854 -0.01862 2.02747 A4 1.69909 -0.00082 0.00000 -0.00116 -0.00205 1.69704 A5 2.04608 -0.00420 0.00000 -0.02145 -0.02170 2.02439 A6 1.94727 -0.00049 0.00000 -0.03288 -0.03313 1.91414 A7 1.90531 0.00759 0.00000 0.07017 0.06999 1.97530 A8 1.88740 -0.00218 0.00000 -0.02088 -0.02108 1.86633 A9 1.97776 -0.00005 0.00000 -0.00527 -0.00561 1.97215 A10 1.88369 -0.00153 0.00000 -0.00187 -0.00190 1.88180 A11 1.90523 -0.00393 0.00000 -0.02788 -0.02817 1.87706 A12 1.90220 0.00002 0.00000 -0.01423 -0.01458 1.88762 A13 1.90531 0.00606 0.00000 0.05515 0.05503 1.96034 A14 1.97776 0.00045 0.00000 0.00037 0.00014 1.97790 A15 1.88740 -0.00204 0.00000 -0.01890 -0.01894 1.86846 A16 1.90523 -0.00342 0.00000 -0.02491 -0.02519 1.88005 A17 1.88369 -0.00119 0.00000 -0.00259 -0.00252 1.88118 A18 1.90220 0.00007 0.00000 -0.00930 -0.00945 1.89275 A19 3.14779 0.00048 0.00000 0.00256 0.00256 3.15035 A20 3.38489 -0.00095 0.00000 -0.00495 -0.00495 3.37993 D1 2.20220 0.00093 0.00000 -0.42148 -0.42125 1.78094 D2 -2.03580 0.00205 0.00000 -0.39700 -0.39693 -2.43273 D3 0.07490 0.00052 0.00000 -0.43295 -0.43277 -0.35787 D4 0.43810 -0.00050 0.00000 -0.43905 -0.43920 -0.00110 D5 2.48329 0.00062 0.00000 -0.41458 -0.41488 2.06841 D6 -1.68920 -0.00091 0.00000 -0.45052 -0.45071 -2.13991 D7 -1.63710 0.00148 0.00000 -0.39975 -0.39963 -2.03673 D8 0.40809 0.00260 0.00000 -0.37528 -0.37531 0.03277 D9 2.51879 0.00107 0.00000 -0.41122 -0.41115 2.10764 D10 -2.37673 -0.00170 0.00000 0.00379 0.00364 -2.37308 D11 -0.24943 -0.00140 0.00000 0.01201 0.01199 -0.23744 D12 1.86127 -0.00245 0.00000 -0.01271 -0.01271 1.84857 D13 -0.61263 0.00065 0.00000 0.03044 0.03031 -0.58232 D14 1.51467 0.00095 0.00000 0.03867 0.03865 1.55332 D15 -2.65782 -0.00010 0.00000 0.01394 0.01396 -2.64385 D16 1.46257 -0.00230 0.00000 -0.01919 -0.01918 1.44339 D17 -2.69332 -0.00200 0.00000 -0.01097 -0.01084 -2.70416 D18 -0.58262 -0.00305 0.00000 -0.03569 -0.03553 -0.61815 Item Value Threshold Converged? Maximum Force 0.012352 0.000450 NO RMS Force 0.003469 0.000300 NO Maximum Displacement 0.721623 0.001800 NO RMS Displacement 0.194225 0.001200 NO Predicted change in Energy= 1.754284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109889 0.067568 0.042938 2 6 0 -0.023509 -0.050753 1.615870 3 1 0 0.512193 -0.941199 1.951052 4 1 0 0.528546 0.826963 1.972294 5 1 0 -1.008495 -0.055162 2.100316 6 6 0 -1.486817 -0.339221 -0.600099 7 1 0 -1.361648 -0.957692 -1.491765 8 1 0 -2.146387 -0.879087 0.090866 9 1 0 -1.987402 0.589801 -0.903864 10 6 0 0.881358 -1.593830 -0.416098 11 7 0 1.654077 -2.427853 -0.707473 12 8 0 0.465706 1.058742 -0.470286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579739 0.000000 3 H 2.246218 1.091887 0.000000 4 H 2.169492 1.096443 1.768365 0.000000 5 H 2.248412 1.097682 1.766305 1.776804 0.000000 6 C 1.573183 2.671142 3.296482 3.469709 2.757121 7 H 2.230106 3.502935 3.919764 4.330997 3.720527 8 H 2.246281 2.741968 3.245335 3.688583 2.451844 9 H 2.166614 3.258258 4.091758 3.828646 3.224799 10 C 1.988349 2.707169 2.483065 3.418938 3.503053 11 N 3.146716 3.723281 3.252968 4.363691 4.539012 12 O 1.255840 2.412956 3.140828 2.454357 3.165761 6 7 8 9 10 6 C 0.000000 7 H 1.092356 0.000000 8 H 1.097233 1.768252 0.000000 9 H 1.098153 1.769726 1.781123 0.000000 10 C 2.686290 2.567647 3.152002 3.638124 0.000000 11 N 3.773478 3.445445 4.180856 4.733411 1.173707 12 O 2.404890 2.906656 3.300470 2.534883 2.685488 11 12 11 N 0.000000 12 O 3.691183 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.567977 0.002896 -0.175798 2 6 0 -0.840359 1.354762 0.594812 3 1 0 0.066509 1.809458 0.998619 4 1 0 -1.272139 2.054433 -0.130595 5 1 0 -1.550547 1.240168 1.423912 6 6 0 -0.909322 -1.315435 0.611853 7 1 0 -0.130667 -2.074416 0.507510 8 1 0 -1.073531 -1.150704 1.684149 9 1 0 -1.832850 -1.720413 0.177078 10 6 0 1.404316 -0.063706 0.067417 11 7 0 2.574146 -0.002836 -0.005942 12 8 0 -0.843218 -0.001221 -1.401098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7256949 2.4671071 2.3066767 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.4606134930 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.40D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.003066 0.009619 0.003034 Ang= 1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.982683090 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0090 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 0.000950593 0.003795654 -0.002543645 2 6 0.000303211 0.001519332 -0.003295735 3 1 -0.000880178 -0.001947631 -0.001271776 4 1 -0.000571618 0.000156486 -0.001493833 5 1 -0.003160608 0.000759784 -0.000917312 6 6 0.002148835 0.001886490 0.004571913 7 1 0.002543019 0.001066383 -0.000074227 8 1 0.000069618 -0.002221442 0.001222950 9 1 -0.000431725 0.000969282 0.002067455 10 6 0.001799500 -0.002831440 0.001160454 11 7 -0.000133200 -0.000545399 -0.000643838 12 8 -0.002637446 -0.002607500 0.001217593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004571913 RMS 0.001917119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009243513 RMS 0.002572989 Search for a saddle point. Step number 3 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00400 0.00232 0.03837 0.05268 0.05272 Eigenvalues --- 0.05848 0.05855 0.08803 0.09536 0.12609 Eigenvalues --- 0.15969 0.15978 0.15986 0.15986 0.15998 Eigenvalues --- 0.16026 0.20130 0.24991 0.25000 0.25001 Eigenvalues --- 0.27782 0.27785 0.33452 0.33454 0.34039 Eigenvalues --- 0.34044 0.34340 0.34340 0.81225 1.19659 Eigenvectors required to have negative eigenvalues: D7 D9 D4 D8 D1 1 -0.35349 -0.34727 -0.33754 -0.33416 -0.33180 D6 D3 D5 D2 R3 1 -0.33133 -0.32558 -0.31822 -0.31247 0.03571 RFO step: Lambda0=8.450673799D-04 Lambda=-3.39294847D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10818424 RMS(Int)= 0.00695810 Iteration 2 RMS(Cart)= 0.00750565 RMS(Int)= 0.00007131 Iteration 3 RMS(Cart)= 0.00003682 RMS(Int)= 0.00006444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98527 -0.00723 0.00000 -0.02692 -0.02692 2.95835 R2 2.97289 -0.00742 0.00000 -0.02526 -0.02526 2.94762 R3 3.75743 0.00356 0.00000 0.01729 0.01729 3.77472 R4 2.37319 -0.00376 0.00000 -0.00316 -0.00316 2.37004 R5 2.06337 0.00074 0.00000 0.00211 0.00211 2.06548 R6 2.07198 -0.00065 0.00000 0.00056 0.00056 2.07253 R7 2.07432 0.00243 0.00000 0.00434 0.00434 2.07865 R8 2.06425 -0.00025 0.00000 0.00009 0.00009 2.06435 R9 2.07347 0.00182 0.00000 0.00332 0.00332 2.07679 R10 2.07521 0.00045 0.00000 0.00214 0.00214 2.07735 R11 2.21799 0.00046 0.00000 0.00002 0.00002 2.21800 A1 2.02137 -0.00924 0.00000 -0.03910 -0.03924 1.98213 A2 1.71128 0.00106 0.00000 0.00329 0.00331 1.71459 A3 2.02747 0.00370 0.00000 0.00962 0.00942 2.03689 A4 1.69704 0.00108 0.00000 0.00565 0.00562 1.70267 A5 2.02439 0.00359 0.00000 0.00975 0.00955 2.03393 A6 1.91414 -0.00028 0.00000 0.01622 0.01606 1.93019 A7 1.97530 -0.00124 0.00000 -0.01545 -0.01552 1.95977 A8 1.86633 -0.00101 0.00000 0.00055 0.00056 1.86689 A9 1.97215 -0.00289 0.00000 -0.01290 -0.01298 1.95917 A10 1.88180 0.00204 0.00000 0.01353 0.01355 1.89534 A11 1.87706 0.00190 0.00000 0.01009 0.00994 1.88700 A12 1.88762 0.00152 0.00000 0.00618 0.00618 1.89380 A13 1.96034 -0.00336 0.00000 -0.02309 -0.02315 1.93719 A14 1.97790 -0.00031 0.00000 -0.00177 -0.00182 1.97609 A15 1.86846 -0.00048 0.00000 0.00239 0.00239 1.87085 A16 1.88005 0.00173 0.00000 0.00905 0.00896 1.88901 A17 1.88118 0.00202 0.00000 0.00971 0.00970 1.89088 A18 1.89275 0.00062 0.00000 0.00509 0.00509 1.89784 A19 3.15035 0.00130 0.00000 0.00292 0.00292 3.15326 A20 3.37993 -0.00081 0.00000 -0.00131 -0.00131 3.37862 D1 1.78094 -0.00072 0.00000 0.14449 0.14451 1.92546 D2 -2.43273 0.00042 0.00000 0.15257 0.15255 -2.28019 D3 -0.35787 -0.00005 0.00000 0.15305 0.15299 -0.20488 D4 -0.00110 -0.00021 0.00000 0.14605 0.14611 0.14502 D5 2.06841 0.00093 0.00000 0.15413 0.15414 2.22256 D6 -2.13991 0.00046 0.00000 0.15460 0.15458 -1.98533 D7 -2.03673 -0.00203 0.00000 0.12088 0.12093 -1.91581 D8 0.03277 -0.00090 0.00000 0.12896 0.12896 0.16173 D9 2.10764 -0.00136 0.00000 0.12944 0.12940 2.23704 D10 -2.37308 -0.00102 0.00000 -0.19488 -0.19486 -2.56795 D11 -0.23744 -0.00155 0.00000 -0.20200 -0.20195 -0.43939 D12 1.84857 -0.00128 0.00000 -0.19514 -0.19511 1.65345 D13 -0.58232 -0.00145 0.00000 -0.19749 -0.19755 -0.77987 D14 1.55332 -0.00198 0.00000 -0.20462 -0.20464 1.34868 D15 -2.64385 -0.00171 0.00000 -0.19776 -0.19780 -2.84166 D16 1.44339 0.00024 0.00000 -0.17130 -0.17131 1.27208 D17 -2.70416 -0.00029 0.00000 -0.17843 -0.17840 -2.88255 D18 -0.61815 -0.00002 0.00000 -0.17157 -0.17156 -0.78971 Item Value Threshold Converged? Maximum Force 0.009244 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.348769 0.001800 NO RMS Displacement 0.108845 0.001200 NO Predicted change in Energy=-1.781900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080873 0.058712 0.025069 2 6 0 -0.033511 -0.029382 1.587363 3 1 0 0.588859 -0.856990 1.937191 4 1 0 0.400342 0.911157 1.947910 5 1 0 -1.034559 -0.143914 2.028647 6 6 0 -1.467927 -0.320694 -0.579215 7 1 0 -1.352172 -0.801211 -1.553410 8 1 0 -2.053634 -0.989648 0.066711 9 1 0 -2.028146 0.614697 -0.719303 10 6 0 0.862243 -1.653254 -0.386882 11 7 0 1.602998 -2.519442 -0.667255 12 8 0 0.514114 1.028247 -0.503073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565493 0.000000 3 H 2.223345 1.093005 0.000000 4 H 2.157672 1.096738 1.778201 0.000000 5 H 2.228206 1.099976 1.775479 1.782873 0.000000 6 C 1.559816 2.614665 3.293977 3.375536 2.649530 7 H 2.201650 3.492713 3.994372 4.273494 3.655687 8 H 2.234408 2.704698 3.240226 3.629596 2.367060 9 H 2.157564 3.116748 4.008933 3.619319 3.018930 10 C 1.997498 2.708686 2.471859 3.498686 3.422097 11 N 3.156202 3.736558 3.251978 4.478222 4.457323 12 O 1.254170 2.405909 3.084574 2.456414 3.190918 6 7 8 9 10 6 C 0.000000 7 H 1.092406 0.000000 8 H 1.098988 1.775486 0.000000 9 H 1.099285 1.776927 1.786726 0.000000 10 C 2.691171 2.643937 3.024643 3.688964 0.000000 11 N 3.777939 3.531377 4.031121 4.796952 1.173716 12 O 2.398734 2.816584 3.315100 2.584737 2.706500 11 12 11 N 0.000000 12 O 3.714663 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.563492 0.001704 -0.186530 2 6 0 -0.853720 1.323907 0.599801 3 1 0 0.063037 1.845979 0.885559 4 1 0 -1.432168 1.973255 -0.068466 5 1 0 -1.444029 1.145790 1.510710 6 6 0 -0.907975 -1.290140 0.616898 7 1 0 -0.224705 -2.103453 0.361920 8 1 0 -0.877703 -1.144235 1.705737 9 1 0 -1.925568 -1.590181 0.328964 10 6 0 1.417271 -0.052453 0.065746 11 7 0 2.587570 0.000353 -0.006493 12 8 0 -0.853045 -0.003467 -1.406807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8184179 2.4378702 2.3127965 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.9027434193 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.40D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000790 -0.004553 -0.001624 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.984898464 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0089 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 -0.003015127 0.005233274 -0.000688355 2 6 0.001500296 0.001125590 0.001140653 3 1 -0.000925557 0.000034992 0.000411987 4 1 -0.000436920 -0.000401602 -0.000196136 5 1 -0.000265370 -0.000049110 -0.000105738 6 6 0.001871316 -0.001432959 0.001271964 7 1 0.000499667 0.001479984 -0.000931062 8 1 0.001047347 -0.001283269 -0.000866507 9 1 -0.000621541 0.000241176 0.001375421 10 6 0.000277596 -0.001852835 -0.000373189 11 7 -0.000196050 -0.000340666 -0.000184591 12 8 0.000264342 -0.002754575 -0.000854447 ------------------------------------------------------------------- Cartesian Forces: Max 0.005233274 RMS 0.001412342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002580593 RMS 0.000928891 Search for a saddle point. Step number 4 out of a maximum of 59 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 --- -0.00360 0.00020 0.03873 0.05268 0.05272 Eigenvalues --- 0.05842 0.05856 0.08803 0.09499 0.12596 Eigenvalues --- 0.15963 0.15983 0.15992 0.15995 0.15995 Eigenvalues --- 0.16030 0.20149 0.24981 0.25000 0.25004 Eigenvalues --- 0.27734 0.27792 0.33450 0.33453 0.34039 Eigenvalues --- 0.34043 0.34339 0.34340 0.81211 1.19659 Eigenvectors required to have negative eigenvalues: D7 D9 D8 D4 D6 1 -0.35372 -0.35073 -0.34080 -0.33753 -0.33453 D5 D1 D3 D2 D16 1 -0.32460 -0.31490 -0.31191 -0.30198 0.06299 RFO step: Lambda0=7.781601645D-06 Lambda=-3.50663311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09927155 RMS(Int)= 0.04893099 Iteration 2 RMS(Cart)= 0.05100777 RMS(Int)= 0.00229433 Iteration 3 RMS(Cart)= 0.00236436 RMS(Int)= 0.00005876 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00005868 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95835 0.00120 0.00000 -0.00118 -0.00118 2.95718 R2 2.94762 -0.00258 0.00000 -0.02604 -0.02604 2.92159 R3 3.77472 0.00205 0.00000 0.04003 0.04003 3.81476 R4 2.37004 -0.00164 0.00000 -0.00455 -0.00455 2.36549 R5 2.06548 -0.00044 0.00000 -0.00176 -0.00176 2.06372 R6 2.07253 -0.00058 0.00000 -0.00241 -0.00241 2.07012 R7 2.07865 0.00021 0.00000 0.00180 0.00180 2.08045 R8 2.06435 0.00023 0.00000 0.00159 0.00159 2.06594 R9 2.07679 -0.00029 0.00000 -0.00113 -0.00113 2.07566 R10 2.07735 0.00035 0.00000 0.00298 0.00298 2.08033 R11 2.21800 0.00017 0.00000 0.00017 0.00017 2.21817 A1 1.98213 -0.00027 0.00000 -0.00871 -0.00882 1.97331 A2 1.71459 0.00137 0.00000 0.01019 0.00992 1.72451 A3 2.03689 0.00029 0.00000 0.01575 0.01563 2.05251 A4 1.70267 -0.00197 0.00000 -0.03494 -0.03494 1.66773 A5 2.03393 0.00042 0.00000 0.01051 0.01043 2.04437 A6 1.93019 -0.00010 0.00000 -0.00311 -0.00316 1.92703 A7 1.95977 0.00097 0.00000 0.00495 0.00492 1.96469 A8 1.86689 0.00000 0.00000 0.00297 0.00294 1.86983 A9 1.95917 -0.00062 0.00000 -0.01225 -0.01226 1.94691 A10 1.89534 -0.00003 0.00000 0.00886 0.00881 1.90416 A11 1.88700 -0.00039 0.00000 -0.00341 -0.00342 1.88358 A12 1.89380 0.00007 0.00000 -0.00048 -0.00049 1.89331 A13 1.93719 -0.00081 0.00000 -0.01956 -0.01960 1.91759 A14 1.97609 -0.00004 0.00000 -0.00008 -0.00011 1.97597 A15 1.87085 -0.00004 0.00000 0.00238 0.00236 1.87321 A16 1.88901 0.00039 0.00000 0.00664 0.00659 1.89560 A17 1.89088 0.00029 0.00000 0.00366 0.00363 1.89451 A18 1.89784 0.00024 0.00000 0.00759 0.00758 1.90542 A19 3.15326 0.00045 0.00000 0.00373 0.00373 3.15700 A20 3.37862 -0.00065 0.00000 -0.00484 -0.00484 3.37378 D1 1.92546 -0.00113 0.00000 -0.07992 -0.07996 1.84550 D2 -2.28019 -0.00060 0.00000 -0.06431 -0.06434 -2.34452 D3 -0.20488 -0.00088 0.00000 -0.07004 -0.07008 -0.27496 D4 0.14502 0.00048 0.00000 -0.04364 -0.04360 0.10142 D5 2.22256 0.00101 0.00000 -0.02803 -0.02797 2.19458 D6 -1.98533 0.00074 0.00000 -0.03377 -0.03372 -2.01904 D7 -1.91581 -0.00040 0.00000 -0.05332 -0.05335 -1.96915 D8 0.16173 0.00012 0.00000 -0.03771 -0.03772 0.12402 D9 2.23704 -0.00015 0.00000 -0.04345 -0.04346 2.19357 D10 -2.56795 -0.00104 0.00000 -0.29734 -0.29742 -2.86536 D11 -0.43939 -0.00116 0.00000 -0.30331 -0.30337 -0.74276 D12 1.65345 -0.00091 0.00000 -0.29231 -0.29238 1.36107 D13 -0.77987 -0.00051 0.00000 -0.30463 -0.30455 -1.08442 D14 1.34868 -0.00063 0.00000 -0.31060 -0.31050 1.03818 D15 -2.84166 -0.00039 0.00000 -0.29960 -0.29952 -3.14118 D16 1.27208 -0.00171 0.00000 -0.32612 -0.32614 0.94593 D17 -2.88255 -0.00183 0.00000 -0.33209 -0.33210 3.06853 D18 -0.78971 -0.00158 0.00000 -0.32109 -0.32111 -1.11082 Item Value Threshold Converged? Maximum Force 0.002581 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.487856 0.001800 NO RMS Displacement 0.145601 0.001200 NO Predicted change in Energy=-3.314730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073226 0.067134 0.015871 2 6 0 -0.041243 0.018198 1.579649 3 1 0 0.517291 -0.839344 1.960809 4 1 0 0.440725 0.940593 1.921599 5 1 0 -1.056356 -0.023035 2.003783 6 6 0 -1.443310 -0.338029 -0.574847 7 1 0 -1.337889 -0.558932 -1.640342 8 1 0 -1.887848 -1.211054 -0.078181 9 1 0 -2.117467 0.524803 -0.461141 10 6 0 0.833562 -1.695286 -0.367129 11 7 0 1.546483 -2.590364 -0.628666 12 8 0 0.537013 1.003593 -0.547653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564870 0.000000 3 H 2.225578 1.092073 0.000000 4 H 2.158442 1.095461 1.782015 0.000000 5 H 2.219565 1.100929 1.773295 1.782297 0.000000 6 C 1.546038 2.595100 3.244199 3.378861 2.626459 7 H 2.175861 3.518907 4.060617 4.254346 3.694062 8 H 2.221590 2.769371 3.174956 3.748461 2.537192 9 H 2.148470 2.955026 3.829973 3.520607 2.738966 10 C 2.018682 2.737016 2.500391 3.512898 3.462577 11 N 3.178235 3.768571 3.291000 4.493796 4.505079 12 O 1.251762 2.414704 3.112746 2.471931 3.178461 6 7 8 9 10 6 C 0.000000 7 H 1.093248 0.000000 8 H 1.098391 1.779905 0.000000 9 H 1.100862 1.781218 1.792368 0.000000 10 C 2.658841 2.761806 2.779217 3.694077 0.000000 11 N 3.743630 3.670123 3.741679 4.812157 1.173807 12 O 2.392147 2.674081 3.317381 2.698701 2.721117 11 12 11 N 0.000000 12 O 3.733914 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.579134 -0.008998 -0.190601 2 6 0 -0.906341 1.312518 0.580986 3 1 0 -0.007873 1.843641 0.902369 4 1 0 -1.475990 1.952287 -0.101825 5 1 0 -1.522218 1.118279 1.472620 6 6 0 -0.842740 -1.280941 0.647794 7 1 0 -0.346283 -2.139135 0.187116 8 1 0 -0.498706 -1.193367 1.687234 9 1 0 -1.929039 -1.459259 0.640318 10 6 0 1.424255 -0.023519 0.056981 11 7 0 2.593682 0.048527 -0.014235 12 8 0 -0.868987 -0.057062 -1.407393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8451569 2.4227612 2.3114156 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.9685625983 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.40D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.008555 -0.006202 -0.011495 Ang= 1.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.987501096 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0088 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 -0.001820425 0.002568148 -0.001962463 2 6 0.000387155 0.000717623 -0.000509587 3 1 -0.000239412 -0.000162672 0.000158490 4 1 0.000332181 -0.000202340 0.000158199 5 1 -0.000089725 0.000389451 -0.000229504 6 6 0.000339823 -0.001453213 0.001149268 7 1 0.000111108 0.001247176 -0.000184328 8 1 0.000609173 0.000643081 -0.000249670 9 1 -0.001566033 0.000084362 0.000048480 10 6 0.002235138 -0.002372990 0.000437870 11 7 -0.000071214 -0.000662189 -0.000351859 12 8 -0.000227769 -0.000796436 0.001535103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002568148 RMS 0.001028352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003628184 RMS 0.000783470 Search for a saddle point. Step number 5 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00372 0.00229 0.03878 0.05268 0.05272 Eigenvalues --- 0.05840 0.05857 0.08804 0.09577 0.12623 Eigenvalues --- 0.15956 0.15975 0.15994 0.15998 0.16025 Eigenvalues --- 0.16037 0.20153 0.24975 0.25000 0.25005 Eigenvalues --- 0.27734 0.27793 0.33450 0.33460 0.34040 Eigenvalues --- 0.34048 0.34339 0.34340 0.81223 1.19660 Eigenvectors required to have negative eigenvalues: D7 D9 D8 D4 D6 1 -0.35590 -0.35216 -0.34213 -0.33907 -0.33534 D5 D1 D3 D2 A1 1 -0.32531 -0.31866 -0.31492 -0.30489 -0.02563 RFO step: Lambda0=1.707969058D-04 Lambda=-8.33245009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07418423 RMS(Int)= 0.00391317 Iteration 2 RMS(Cart)= 0.00407393 RMS(Int)= 0.00001786 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00001551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95718 -0.00045 0.00000 -0.00123 -0.00123 2.95594 R2 2.92159 0.00002 0.00000 -0.00651 -0.00651 2.91508 R3 3.81476 0.00363 0.00000 0.05650 0.05650 3.87126 R4 2.36549 -0.00140 0.00000 -0.00310 -0.00310 2.36239 R5 2.06372 0.00003 0.00000 -0.00063 -0.00063 2.06309 R6 2.07012 0.00002 0.00000 0.00042 0.00042 2.07055 R7 2.08045 -0.00002 0.00000 -0.00110 -0.00110 2.07935 R8 2.06594 -0.00006 0.00000 0.00070 0.00070 2.06664 R9 2.07566 -0.00087 0.00000 -0.00525 -0.00525 2.07041 R10 2.08033 0.00103 0.00000 0.00564 0.00564 2.08597 R11 2.21817 0.00054 0.00000 0.00052 0.00052 2.21870 A1 1.97331 -0.00023 0.00000 -0.00027 -0.00028 1.97303 A2 1.72451 -0.00027 0.00000 -0.00248 -0.00250 1.72201 A3 2.05251 -0.00115 0.00000 -0.00621 -0.00624 2.04627 A4 1.66773 0.00043 0.00000 -0.00603 -0.00602 1.66171 A5 2.04437 0.00121 0.00000 0.01171 0.01172 2.05609 A6 1.92703 0.00012 0.00000 0.00054 0.00054 1.92757 A7 1.96469 0.00025 0.00000 0.00065 0.00065 1.96534 A8 1.86983 0.00027 0.00000 0.00584 0.00584 1.87567 A9 1.94691 -0.00046 0.00000 -0.00319 -0.00319 1.94372 A10 1.90416 -0.00021 0.00000 -0.00295 -0.00295 1.90121 A11 1.88358 0.00010 0.00000 0.00003 0.00003 1.88361 A12 1.89331 0.00004 0.00000 -0.00047 -0.00046 1.89285 A13 1.91759 -0.00063 0.00000 -0.01152 -0.01150 1.90609 A14 1.97597 -0.00053 0.00000 -0.00346 -0.00348 1.97250 A15 1.87321 0.00165 0.00000 0.01657 0.01659 1.88980 A16 1.89560 0.00069 0.00000 0.00936 0.00934 1.90494 A17 1.89451 -0.00061 0.00000 -0.00854 -0.00848 1.88603 A18 1.90542 -0.00059 0.00000 -0.00281 -0.00282 1.90260 A19 3.15700 0.00066 0.00000 0.00376 0.00376 3.16075 A20 3.37378 -0.00079 0.00000 -0.00516 -0.00516 3.36862 D1 1.84550 -0.00023 0.00000 0.06379 0.06380 1.90929 D2 -2.34452 -0.00017 0.00000 0.06437 0.06439 -2.28014 D3 -0.27496 -0.00021 0.00000 0.06561 0.06562 -0.20935 D4 0.10142 -0.00054 0.00000 0.07169 0.07170 0.17311 D5 2.19458 -0.00047 0.00000 0.07228 0.07229 2.26687 D6 -2.01904 -0.00052 0.00000 0.07351 0.07352 -1.94553 D7 -1.96915 0.00003 0.00000 0.07560 0.07558 -1.89357 D8 0.12402 0.00009 0.00000 0.07618 0.07617 0.20019 D9 2.19357 0.00005 0.00000 0.07742 0.07740 2.27097 D10 -2.86536 -0.00063 0.00000 -0.14735 -0.14737 -3.01273 D11 -0.74276 -0.00056 0.00000 -0.14605 -0.14604 -0.88880 D12 1.36107 -0.00051 0.00000 -0.14039 -0.14036 1.22071 D13 -1.08442 -0.00077 0.00000 -0.15290 -0.15291 -1.23734 D14 1.03818 -0.00070 0.00000 -0.15160 -0.15159 0.88659 D15 -3.14118 -0.00064 0.00000 -0.14594 -0.14591 2.99610 D16 0.94593 0.00008 0.00000 -0.15176 -0.15180 0.79413 D17 3.06853 0.00015 0.00000 -0.15046 -0.15048 2.91806 D18 -1.11082 0.00020 0.00000 -0.14480 -0.14480 -1.25562 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.263517 0.001800 NO RMS Displacement 0.074219 0.001200 NO Predicted change in Energy=-4.120943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068145 0.067633 0.009739 2 6 0 -0.039899 0.040230 1.573461 3 1 0 0.562235 -0.780547 1.967987 4 1 0 0.389049 0.990155 1.911358 5 1 0 -1.053662 -0.052294 1.991174 6 6 0 -1.437982 -0.331569 -0.576591 7 1 0 -1.352449 -0.419485 -1.663310 8 1 0 -1.820283 -1.273891 -0.168853 9 1 0 -2.158093 0.474920 -0.354107 10 6 0 0.821524 -1.742917 -0.346759 11 7 0 1.510999 -2.658234 -0.602280 12 8 0 0.564441 0.984278 -0.558066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564217 0.000000 3 H 2.225202 1.091738 0.000000 4 H 2.162459 1.095686 1.780052 0.000000 5 H 2.216238 1.100345 1.772572 1.781708 0.000000 6 C 1.542595 2.591447 3.267618 3.357810 2.611344 7 H 2.164673 3.522898 4.121007 4.218784 3.685018 8 H 2.213949 2.816441 3.238189 3.786070 2.597253 9 H 2.160127 2.896760 3.790581 3.447569 2.645386 10 C 2.048583 2.758426 2.520206 3.571528 3.440997 11 N 3.209145 3.797479 3.321467 4.570328 4.482680 12 O 1.250122 2.408290 3.081486 2.475651 3.192391 6 7 8 9 10 6 C 0.000000 7 H 1.093619 0.000000 8 H 1.095616 1.783895 0.000000 9 H 1.103849 1.778492 1.790746 0.000000 10 C 2.673966 2.865473 2.689011 3.714427 0.000000 11 N 3.756398 3.786438 3.633416 4.831199 1.174084 12 O 2.396142 2.620416 3.307223 2.777271 2.747424 11 12 11 N 0.000000 12 O 3.763751 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.591103 -0.012076 -0.191314 2 6 0 -0.922580 1.299260 0.594369 3 1 0 -0.028878 1.869525 0.855110 4 1 0 -1.562166 1.914765 -0.047977 5 1 0 -1.469008 1.082096 1.524431 6 6 0 -0.832561 -1.290258 0.637872 7 1 0 -0.459815 -2.155369 0.082312 8 1 0 -0.350889 -1.260150 1.621467 9 1 0 -1.920948 -1.414072 0.774122 10 6 0 1.442774 -0.012877 0.053711 11 7 0 2.612667 0.055254 -0.018275 12 8 0 -0.884519 -0.040983 -1.406171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8537667 2.3906385 2.2838609 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.4865821837 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.46D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005761 -0.004235 -0.002369 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.987849852 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0088 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 -0.001086353 0.005664480 0.000540872 2 6 0.000008031 -0.000736427 -0.000376676 3 1 0.000053780 -0.000244548 -0.000083741 4 1 0.000111815 0.000036005 -0.000489788 5 1 -0.000186869 -0.000103156 0.000318637 6 6 -0.000406280 0.000313828 -0.000370634 7 1 0.000069256 -0.000205351 -0.000083149 8 1 -0.000091876 0.000207515 0.000278883 9 1 0.000181851 -0.000200986 -0.000070708 10 6 0.002238214 -0.002302709 -0.000151846 11 7 -0.000014743 -0.000737084 -0.000153114 12 8 -0.000876826 -0.001691567 0.000641265 ------------------------------------------------------------------- Cartesian Forces: Max 0.005664480 RMS 0.001182275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003726361 RMS 0.000685971 Search for a saddle point. Step number 6 out of a maximum of 59 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 --- -0.00375 0.00320 0.03887 0.05268 0.05272 Eigenvalues --- 0.05841 0.05858 0.08804 0.09559 0.12620 Eigenvalues --- 0.15958 0.15977 0.15996 0.16000 0.16025 Eigenvalues --- 0.16039 0.20159 0.24973 0.25000 0.25005 Eigenvalues --- 0.27735 0.27794 0.33450 0.33461 0.34040 Eigenvalues --- 0.34048 0.34339 0.34340 0.81231 1.19661 Eigenvectors required to have negative eigenvalues: D7 D9 D8 D4 D6 1 0.36015 0.35524 0.34429 0.33772 0.33281 D5 D1 D3 D2 D12 1 0.32186 0.31799 0.31307 0.30212 0.03442 RFO step: Lambda0=4.285223118D-09 Lambda=-1.94618676D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01113611 RMS(Int)= 0.00005398 Iteration 2 RMS(Cart)= 0.00006208 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95594 -0.00062 0.00000 -0.00272 -0.00272 2.95323 R2 2.91508 0.00028 0.00000 0.00020 0.00020 2.91528 R3 3.87126 0.00373 0.00000 0.04552 0.04552 3.91678 R4 2.36239 -0.00198 0.00000 -0.00286 -0.00286 2.35953 R5 2.06309 0.00016 0.00000 0.00046 0.00046 2.06355 R6 2.07055 -0.00008 0.00000 -0.00027 -0.00027 2.07027 R7 2.07935 0.00030 0.00000 0.00100 0.00100 2.08035 R8 2.06664 0.00011 0.00000 0.00039 0.00039 2.06703 R9 2.07041 -0.00004 0.00000 -0.00030 -0.00030 2.07011 R10 2.08597 -0.00028 0.00000 -0.00067 -0.00067 2.08531 R11 2.21870 0.00060 0.00000 0.00056 0.00056 2.21926 A1 1.97303 0.00011 0.00000 0.00161 0.00160 1.97463 A2 1.72201 -0.00080 0.00000 -0.00774 -0.00774 1.71428 A3 2.04627 0.00040 0.00000 0.00328 0.00326 2.04954 A4 1.66171 0.00064 0.00000 0.00201 0.00201 1.66372 A5 2.05609 -0.00031 0.00000 0.00130 0.00128 2.05737 A6 1.92757 -0.00014 0.00000 -0.00357 -0.00357 1.92400 A7 1.96534 -0.00021 0.00000 -0.00171 -0.00171 1.96363 A8 1.87567 -0.00072 0.00000 -0.00490 -0.00490 1.87077 A9 1.94372 0.00050 0.00000 0.00352 0.00352 1.94724 A10 1.90121 0.00035 0.00000 0.00143 0.00142 1.90263 A11 1.88361 -0.00009 0.00000 -0.00009 -0.00009 1.88352 A12 1.89285 0.00020 0.00000 0.00188 0.00188 1.89473 A13 1.90609 0.00004 0.00000 -0.00008 -0.00008 1.90601 A14 1.97250 -0.00013 0.00000 -0.00134 -0.00134 1.97115 A15 1.88980 0.00001 0.00000 0.00044 0.00044 1.89024 A16 1.90494 0.00008 0.00000 0.00147 0.00147 1.90640 A17 1.88603 0.00006 0.00000 0.00102 0.00102 1.88705 A18 1.90260 -0.00006 0.00000 -0.00142 -0.00142 1.90118 A19 3.16075 0.00023 0.00000 0.00120 0.00120 3.16195 A20 3.36862 -0.00081 0.00000 -0.00380 -0.00380 3.36483 D1 1.90929 0.00014 0.00000 -0.00165 -0.00165 1.90764 D2 -2.28014 -0.00003 0.00000 -0.00414 -0.00414 -2.28428 D3 -0.20935 0.00005 0.00000 -0.00287 -0.00287 -0.21222 D4 0.17311 -0.00023 0.00000 -0.00071 -0.00071 0.17241 D5 2.26687 -0.00040 0.00000 -0.00320 -0.00320 2.26368 D6 -1.94553 -0.00032 0.00000 -0.00193 -0.00193 -1.94745 D7 -1.89357 0.00029 0.00000 0.00731 0.00731 -1.88626 D8 0.20019 0.00012 0.00000 0.00482 0.00483 0.20501 D9 2.27097 0.00020 0.00000 0.00609 0.00610 2.27707 D10 -3.01273 0.00048 0.00000 -0.00979 -0.00979 -3.02252 D11 -0.88880 0.00052 0.00000 -0.00888 -0.00888 -0.89768 D12 1.22071 0.00038 0.00000 -0.01121 -0.01121 1.20949 D13 -1.23734 -0.00009 0.00000 -0.01711 -0.01711 -1.25445 D14 0.88659 -0.00004 0.00000 -0.01620 -0.01620 0.87039 D15 2.99610 -0.00019 0.00000 -0.01854 -0.01854 2.97756 D16 0.79413 0.00003 0.00000 -0.01961 -0.01961 0.77452 D17 2.91806 0.00008 0.00000 -0.01870 -0.01870 2.89936 D18 -1.25562 -0.00007 0.00000 -0.02103 -0.02103 -1.27665 Item Value Threshold Converged? Maximum Force 0.003726 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.035245 0.001800 NO RMS Displacement 0.011146 0.001200 NO Predicted change in Energy=-9.777440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072593 0.074324 0.009836 2 6 0 -0.041631 0.042076 1.571976 3 1 0 0.562857 -0.779816 1.961220 4 1 0 0.389438 0.991925 1.906901 5 1 0 -1.053647 -0.051942 1.994954 6 6 0 -1.441413 -0.326902 -0.577761 7 1 0 -1.358176 -0.400834 -1.665908 8 1 0 -1.815411 -1.276272 -0.179206 9 1 0 -2.166781 0.470705 -0.342453 10 6 0 0.832134 -1.756897 -0.342392 11 7 0 1.520543 -2.674462 -0.594070 12 8 0 0.562412 0.986373 -0.559343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562780 0.000000 3 H 2.222893 1.091982 0.000000 4 H 2.157388 1.095540 1.781037 0.000000 5 H 2.217906 1.100875 1.773140 1.783230 0.000000 6 C 1.542699 2.591699 3.266290 3.356317 2.616262 7 H 2.164859 3.523259 4.121899 4.214130 3.690037 8 H 2.212976 2.819747 3.237908 3.789185 2.608877 9 H 2.160289 2.892235 3.784393 3.444636 2.641154 10 C 2.072671 2.768497 2.516709 3.579291 3.453437 11 N 3.233977 3.809426 3.322101 4.580027 4.495232 12 O 1.248610 2.408129 3.077768 2.472309 3.195962 6 7 8 9 10 6 C 0.000000 7 H 1.093827 0.000000 8 H 1.095456 1.784864 0.000000 9 H 1.103496 1.779032 1.789424 0.000000 10 C 2.696164 2.896214 2.695760 3.735733 0.000000 11 N 3.779483 3.821681 3.640829 4.853014 1.174383 12 O 2.395901 2.614858 3.304255 2.785937 2.765022 11 12 11 N 0.000000 12 O 3.784301 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.601434 -0.010717 -0.191324 2 6 0 -0.915544 1.302646 0.595247 3 1 0 -0.013705 1.863263 0.849842 4 1 0 -1.550639 1.921344 -0.048241 5 1 0 -1.459995 1.094649 1.529183 6 6 0 -0.847268 -1.287792 0.638474 7 1 0 -0.494670 -2.156479 0.074988 8 1 0 -0.350448 -1.264982 1.614524 9 1 0 -1.934475 -1.396953 0.792648 10 6 0 1.456925 -0.016667 0.051758 11 7 0 2.627492 0.045430 -0.019592 12 8 0 -0.893072 -0.037959 -1.405092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8539927 2.3669592 2.2619620 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.0783899102 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.50D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000080 -0.000815 0.002665 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.988035111 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0088 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 -0.002031344 0.006244984 0.000555449 2 6 0.000455542 -0.000717085 -0.000258663 3 1 -0.000098327 0.000087660 -0.000193035 4 1 0.000068513 0.000044689 0.000052522 5 1 0.000076613 0.000031386 -0.000097384 6 6 0.000465634 -0.000553595 -0.000422122 7 1 0.000019889 -0.000286226 0.000079919 8 1 -0.000044303 0.000209733 0.000184727 9 1 0.000220487 0.000092651 -0.000109690 10 6 0.001762653 -0.002560992 -0.000724872 11 7 -0.000000796 -0.000661787 -0.000019788 12 8 -0.000894560 -0.001931416 0.000952938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006244984 RMS 0.001305026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003760602 RMS 0.000676591 Search for a saddle point. Step number 7 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00442 -0.00209 0.03439 0.05249 0.05272 Eigenvalues --- 0.05762 0.05849 0.06144 0.08816 0.12678 Eigenvalues --- 0.15959 0.15981 0.15997 0.16014 0.16038 Eigenvalues --- 0.16045 0.20167 0.24886 0.24984 0.25002 Eigenvalues --- 0.27736 0.27758 0.33450 0.33459 0.34042 Eigenvalues --- 0.34047 0.34338 0.34340 0.80497 1.19623 Eigenvectors required to have negative eigenvalues: D9 R3 D7 D8 D6 1 0.36217 0.36072 0.35927 0.34606 0.29160 D4 D5 D3 D1 D2 1 0.28870 0.27549 0.21414 0.21124 0.19803 RFO step: Lambda0=5.038156879D-04 Lambda=-3.63020938D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.09318351 RMS(Int)= 0.01371431 Iteration 2 RMS(Cart)= 0.01657114 RMS(Int)= 0.00022166 Iteration 3 RMS(Cart)= 0.00003596 RMS(Int)= 0.00021976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95323 -0.00048 0.00000 -0.01964 -0.01964 2.93358 R2 2.91528 -0.00035 0.00000 -0.01563 -0.01563 2.89965 R3 3.91678 0.00376 0.00000 0.28673 0.28673 4.20351 R4 2.35953 -0.00230 0.00000 -0.02073 -0.02073 2.33880 R5 2.06355 -0.00021 0.00000 -0.00307 -0.00307 2.06048 R6 2.07027 0.00008 0.00000 0.00015 0.00015 2.07042 R7 2.08035 -0.00011 0.00000 0.00122 0.00122 2.08157 R8 2.06703 -0.00006 0.00000 -0.00160 -0.00160 2.06544 R9 2.07011 -0.00010 0.00000 -0.00035 -0.00035 2.06976 R10 2.08531 -0.00010 0.00000 -0.00102 -0.00102 2.08428 R11 2.21926 0.00052 0.00000 0.00322 0.00322 2.22248 A1 1.97463 0.00058 0.00000 0.01128 0.01049 1.98512 A2 1.71428 -0.00024 0.00000 -0.02729 -0.02714 1.68714 A3 2.04954 -0.00007 0.00000 0.01492 0.01405 2.06358 A4 1.66372 -0.00032 0.00000 -0.02481 -0.02462 1.63910 A5 2.05737 -0.00012 0.00000 0.01703 0.01620 2.07357 A6 1.92400 0.00001 0.00000 -0.01477 -0.01451 1.90949 A7 1.96363 -0.00020 0.00000 -0.00762 -0.00765 1.95598 A8 1.87077 0.00010 0.00000 0.00065 0.00065 1.87142 A9 1.94724 -0.00006 0.00000 -0.01139 -0.01143 1.93580 A10 1.90263 0.00004 0.00000 0.00976 0.00977 1.91240 A11 1.88352 0.00011 0.00000 0.00454 0.00446 1.88798 A12 1.89473 0.00002 0.00000 0.00491 0.00491 1.89964 A13 1.90601 0.00013 0.00000 -0.00050 -0.00050 1.90551 A14 1.97115 -0.00006 0.00000 -0.00593 -0.00596 1.96520 A15 1.89024 -0.00022 0.00000 -0.00769 -0.00772 1.88252 A16 1.90640 -0.00001 0.00000 0.00443 0.00443 1.91083 A17 1.88705 0.00008 0.00000 0.00967 0.00968 1.89672 A18 1.90118 0.00010 0.00000 0.00065 0.00060 1.90178 A19 3.16195 -0.00005 0.00000 0.00209 0.00209 3.16405 A20 3.36483 -0.00074 0.00000 -0.02191 -0.02191 3.34292 D1 1.90764 -0.00031 0.00000 -0.20988 -0.20995 1.69769 D2 -2.28428 -0.00032 0.00000 -0.20192 -0.20202 -2.48630 D3 -0.21222 -0.00027 0.00000 -0.20203 -0.20214 -0.41436 D4 0.17241 0.00002 0.00000 -0.17234 -0.17232 0.00008 D5 2.26368 0.00002 0.00000 -0.16438 -0.16439 2.09928 D6 -1.94745 0.00006 0.00000 -0.16449 -0.16451 -2.11197 D7 -1.88626 0.00020 0.00000 -0.14290 -0.14278 -2.02904 D8 0.20501 0.00019 0.00000 -0.13494 -0.13485 0.07016 D9 2.27707 0.00024 0.00000 -0.13505 -0.13497 2.14209 D10 -3.02252 0.00044 0.00000 -0.05294 -0.05282 -3.07534 D11 -0.89768 0.00047 0.00000 -0.05162 -0.05152 -0.94919 D12 1.20949 0.00040 0.00000 -0.05987 -0.05974 1.14975 D13 -1.25445 0.00014 0.00000 -0.09227 -0.09224 -1.34669 D14 0.87039 0.00017 0.00000 -0.09095 -0.09094 0.77945 D15 2.97756 0.00010 0.00000 -0.09920 -0.09916 2.87840 D16 0.77452 -0.00009 0.00000 -0.11938 -0.11952 0.65500 D17 2.89936 -0.00006 0.00000 -0.11806 -0.11822 2.78114 D18 -1.27665 -0.00013 0.00000 -0.12632 -0.12644 -1.40310 Item Value Threshold Converged? Maximum Force 0.003761 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.324758 0.001800 NO RMS Displacement 0.098648 0.001200 NO Predicted change in Energy=-1.661568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108516 0.130018 0.016265 2 6 0 -0.056378 0.070615 1.566636 3 1 0 0.421354 -0.841320 1.925838 4 1 0 0.514546 0.942095 1.905678 5 1 0 -1.069445 0.119913 1.996296 6 6 0 -1.447742 -0.329923 -0.574839 7 1 0 -1.380081 -0.322815 -1.665701 8 1 0 -1.737412 -1.329458 -0.233314 9 1 0 -2.220693 0.392974 -0.264232 10 6 0 0.897112 -1.819836 -0.350816 11 7 0 1.586564 -2.744301 -0.581465 12 8 0 0.518426 1.030316 -0.556593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552384 0.000000 3 H 2.206973 1.090358 0.000000 4 H 2.148850 1.095619 1.785962 0.000000 5 H 2.200911 1.101519 1.775223 1.786959 0.000000 6 C 1.534430 2.585002 3.163611 3.409042 2.637460 7 H 2.156605 3.514965 4.051317 4.236078 3.701719 8 H 2.201287 2.833002 3.092005 3.847929 2.741901 9 H 2.146885 2.853112 3.646958 3.534342 2.551454 10 C 2.224403 2.856497 2.523291 3.586975 3.624764 11 N 3.390028 3.903505 3.356430 4.574344 4.680060 12 O 1.237642 2.399900 3.110451 2.463854 3.141243 6 7 8 9 10 6 C 0.000000 7 H 1.092981 0.000000 8 H 1.095271 1.786826 0.000000 9 H 1.102955 1.784124 1.789214 0.000000 10 C 2.787180 3.025823 2.682350 3.824230 0.000000 11 N 3.877664 3.979969 3.629299 4.943515 1.176086 12 O 2.390899 2.581746 3.280525 2.827445 2.882553 11 12 11 N 0.000000 12 O 3.922916 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.670510 -0.009884 -0.189850 2 6 0 -0.923863 1.298221 0.606750 3 1 0 0.002398 1.737905 0.977694 4 1 0 -1.417572 2.001531 -0.072946 5 1 0 -1.584946 1.112323 1.468001 6 6 0 -0.864297 -1.285880 0.640063 7 1 0 -0.602897 -2.154198 0.029897 8 1 0 -0.262660 -1.288085 1.555293 9 1 0 -1.931006 -1.353689 0.912171 10 6 0 1.543052 -0.021006 0.029215 11 7 0 2.715633 0.041970 -0.036101 12 8 0 -0.964880 -0.029785 -1.391809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8881319 2.2301894 2.1369911 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.0282754156 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.73D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003059 -0.006344 0.002950 Ang= -0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.989709294 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0088 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 -0.005090764 0.007814355 0.003655173 2 6 0.001518229 -0.000756782 -0.000487514 3 1 -0.000284457 -0.000428231 0.000038007 4 1 0.000273998 -0.000846845 0.000720497 5 1 0.000225682 0.000805060 -0.000267326 6 6 0.001081453 -0.003751146 -0.000176796 7 1 -0.000265597 -0.000553480 -0.000222679 8 1 -0.000031603 0.001290451 -0.000065763 9 1 -0.000464771 0.000595890 -0.000935700 10 6 0.002534755 -0.003541578 -0.001642203 11 7 -0.000233803 -0.000514669 0.000217998 12 8 0.000736878 -0.000113025 -0.000833693 ------------------------------------------------------------------- Cartesian Forces: Max 0.007814355 RMS 0.002026912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004853067 RMS 0.000984060 Search for a saddle point. Step number 8 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00416 -0.00236 0.03467 0.05248 0.05272 Eigenvalues --- 0.05759 0.05849 0.06139 0.08816 0.12674 Eigenvalues --- 0.15958 0.15979 0.15997 0.16018 0.16039 Eigenvalues --- 0.16048 0.20092 0.24868 0.24954 0.25002 Eigenvalues --- 0.27739 0.27758 0.33450 0.33459 0.34043 Eigenvalues --- 0.34048 0.34339 0.34341 0.80501 1.19623 Eigenvectors required to have negative eigenvalues: R3 D9 D7 D8 D18 1 0.55607 0.29809 0.28984 0.28130 -0.26163 D16 D17 D6 D4 D5 1 -0.25903 -0.24905 0.20380 0.19555 0.18702 RFO step: Lambda0=1.218996743D-03 Lambda=-4.83364612D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09240183 RMS(Int)= 0.06317114 Iteration 2 RMS(Cart)= 0.06809583 RMS(Int)= 0.00409665 Iteration 3 RMS(Cart)= 0.00425871 RMS(Int)= 0.00008048 Iteration 4 RMS(Cart)= 0.00001255 RMS(Int)= 0.00007989 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93358 0.00009 0.00000 -0.01260 -0.01260 2.92098 R2 2.89965 0.00099 0.00000 0.00107 0.00107 2.90072 R3 4.20351 0.00485 0.00000 0.14704 0.14704 4.35055 R4 2.33880 0.00068 0.00000 -0.00119 -0.00119 2.33762 R5 2.06048 0.00022 0.00000 0.00263 0.00263 2.06311 R6 2.07042 -0.00030 0.00000 -0.00414 -0.00414 2.06628 R7 2.08157 -0.00028 0.00000 0.00313 0.00313 2.08470 R8 2.06544 0.00020 0.00000 -0.00078 -0.00078 2.06466 R9 2.06976 -0.00119 0.00000 -0.00326 -0.00326 2.06651 R10 2.08428 0.00045 0.00000 0.00261 0.00261 2.08689 R11 2.22248 0.00023 0.00000 0.00100 0.00100 2.22348 A1 1.98512 0.00156 0.00000 0.00044 0.00016 1.98528 A2 1.68714 -0.00016 0.00000 -0.01313 -0.01313 1.67401 A3 2.06358 -0.00007 0.00000 0.01279 0.01253 2.07612 A4 1.63910 -0.00133 0.00000 -0.01917 -0.01918 1.61992 A5 2.07357 -0.00048 0.00000 0.00972 0.00942 2.08299 A6 1.90949 -0.00006 0.00000 -0.00807 -0.00793 1.90156 A7 1.95598 -0.00022 0.00000 -0.00085 -0.00093 1.95505 A8 1.87142 0.00135 0.00000 0.01371 0.01371 1.88513 A9 1.93580 -0.00048 0.00000 -0.02378 -0.02380 1.91200 A10 1.91240 -0.00052 0.00000 0.00642 0.00635 1.91875 A11 1.88798 0.00026 0.00000 0.00630 0.00620 1.89418 A12 1.89964 -0.00041 0.00000 -0.00166 -0.00159 1.89805 A13 1.90551 0.00046 0.00000 0.00130 0.00129 1.90681 A14 1.96520 0.00002 0.00000 -0.00148 -0.00149 1.96371 A15 1.88252 0.00060 0.00000 0.00517 0.00516 1.88769 A16 1.91083 -0.00030 0.00000 -0.00469 -0.00469 1.90614 A17 1.89672 -0.00063 0.00000 -0.00106 -0.00106 1.89566 A18 1.90178 -0.00018 0.00000 0.00090 0.00090 1.90268 A19 3.16405 -0.00050 0.00000 -0.00133 -0.00133 3.16272 A20 3.34292 -0.00093 0.00000 -0.01090 -0.01090 3.33201 D1 1.69769 -0.00142 0.00000 -0.37436 -0.37438 1.32331 D2 -2.48630 -0.00131 0.00000 -0.35804 -0.35803 -2.84433 D3 -0.41436 -0.00126 0.00000 -0.36513 -0.36520 -0.77956 D4 0.00008 -0.00015 0.00000 -0.34722 -0.34725 -0.34716 D5 2.09928 -0.00004 0.00000 -0.33090 -0.33090 1.76839 D6 -2.11197 0.00001 0.00000 -0.33799 -0.33807 -2.45003 D7 -2.02904 0.00006 0.00000 -0.33397 -0.33390 -2.36294 D8 0.07016 0.00017 0.00000 -0.31765 -0.31755 -0.24739 D9 2.14209 0.00022 0.00000 -0.32473 -0.32472 1.81738 D10 -3.07534 0.00112 0.00000 0.02208 0.02209 -3.05325 D11 -0.94919 0.00108 0.00000 0.01604 0.01605 -0.93315 D12 1.14975 0.00127 0.00000 0.01971 0.01971 1.16946 D13 -1.34669 0.00056 0.00000 -0.00106 -0.00103 -1.34772 D14 0.77945 0.00051 0.00000 -0.00709 -0.00707 0.77239 D15 2.87840 0.00071 0.00000 -0.00343 -0.00340 2.87500 D16 0.65500 -0.00052 0.00000 -0.01965 -0.01968 0.63532 D17 2.78114 -0.00056 0.00000 -0.02569 -0.02572 2.75543 D18 -1.40310 -0.00037 0.00000 -0.02202 -0.02205 -1.42515 Item Value Threshold Converged? Maximum Force 0.004853 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.586998 0.001800 NO RMS Displacement 0.155873 0.001200 NO Predicted change in Energy=-3.549853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141563 0.171440 0.024483 2 6 0 -0.069887 0.082301 1.565960 3 1 0 0.115513 -0.937523 1.908747 4 1 0 0.733455 0.741682 1.905734 5 1 0 -1.022181 0.430539 2.000538 6 6 0 -1.455818 -0.359132 -0.564953 7 1 0 -1.392796 -0.345786 -1.655623 8 1 0 -1.685064 -1.374600 -0.230115 9 1 0 -2.271252 0.316054 -0.250713 10 6 0 0.969164 -1.804275 -0.379271 11 7 0 1.685162 -2.713732 -0.590597 12 8 0 0.453001 1.091311 -0.550437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545715 0.000000 3 H 2.201440 1.091749 0.000000 4 H 2.151729 1.093430 1.789299 0.000000 5 H 2.178857 1.103174 1.781675 1.785513 0.000000 6 C 1.534994 2.580011 2.987107 3.479799 2.719074 7 H 2.157745 3.508838 3.915339 4.287983 3.756002 8 H 2.199422 2.820858 2.829814 3.858722 2.945124 9 H 2.152260 2.863730 3.454181 3.722860 2.577094 10 C 2.302213 2.902192 2.591333 3.429097 3.824048 11 N 3.469794 3.943189 3.444625 4.367758 4.891844 12 O 1.237013 2.402218 3.205878 2.496733 3.019977 6 7 8 9 10 6 C 0.000000 7 H 1.092570 0.000000 8 H 1.093547 1.782119 0.000000 9 H 1.104335 1.784234 1.789512 0.000000 10 C 2.829038 3.055343 2.692916 3.874612 0.000000 11 N 3.925628 4.026820 3.644399 4.994831 1.176616 12 O 2.397411 2.587209 3.279427 2.848229 2.946208 11 12 11 N 0.000000 12 O 3.999774 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.707716 -0.004768 -0.189632 2 6 0 -0.922194 1.292473 0.623017 3 1 0 -0.066798 1.521529 1.261567 4 1 0 -1.089675 2.110121 -0.083376 5 1 0 -1.816482 1.185417 1.260028 6 6 0 -0.870927 -1.286983 0.638313 7 1 0 -0.616745 -2.150471 0.019047 8 1 0 -0.243865 -1.289549 1.534211 9 1 0 -1.930019 -1.369228 0.940166 10 6 0 1.585710 -0.032873 0.009346 11 7 0 2.758615 0.044615 -0.042735 12 8 0 -1.006995 -0.015903 -1.389844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8895626 2.1625149 2.0780368 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 203.8313462003 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.86D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005632 -0.000776 0.002866 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.992566768 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0089 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 -0.005041111 0.010135126 0.002274296 2 6 0.001591865 -0.002762352 -0.002829109 3 1 -0.000640769 0.000067301 -0.000082172 4 1 0.000914983 -0.000775443 0.000870641 5 1 0.000779953 0.001257598 -0.000592558 6 6 0.001849046 -0.002663467 -0.000293413 7 1 -0.000029453 -0.000245628 -0.000322188 8 1 -0.000054745 0.000653881 0.000463541 9 1 0.000380062 0.000295081 -0.000870505 10 6 0.002426055 -0.002480706 0.000086148 11 7 -0.000321743 -0.000478953 -0.000119533 12 8 -0.001854144 -0.003002438 0.001414853 ------------------------------------------------------------------- Cartesian Forces: Max 0.010135126 RMS 0.002332627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003781995 RMS 0.001147590 Search for a saddle point. Step number 9 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00382 -0.00073 0.03476 0.05248 0.05270 Eigenvalues --- 0.05758 0.05849 0.06139 0.08823 0.12672 Eigenvalues --- 0.15951 0.15964 0.15998 0.16013 0.16039 Eigenvalues --- 0.16052 0.20019 0.24847 0.24934 0.25002 Eigenvalues --- 0.27745 0.27775 0.33452 0.33460 0.34044 Eigenvalues --- 0.34049 0.34339 0.34341 0.80551 1.19623 Eigenvectors required to have negative eigenvalues: R3 D18 D16 D17 D9 1 0.66241 -0.30736 -0.30252 -0.29378 0.20474 D7 D15 D8 D13 D14 1 0.19233 -0.19099 0.18914 -0.18615 -0.17741 RFO step: Lambda0=1.696632135D-03 Lambda=-3.85380657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10389945 RMS(Int)= 0.07226344 Iteration 2 RMS(Cart)= 0.07613563 RMS(Int)= 0.00512793 Iteration 3 RMS(Cart)= 0.00529288 RMS(Int)= 0.00006476 Iteration 4 RMS(Cart)= 0.00001762 RMS(Int)= 0.00006320 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92098 -0.00239 0.00000 -0.01665 -0.01665 2.90433 R2 2.90072 -0.00076 0.00000 0.00367 0.00367 2.90439 R3 4.35055 0.00358 0.00000 -0.14254 -0.14254 4.20801 R4 2.33762 -0.00378 0.00000 0.00872 0.00872 2.34634 R5 2.06311 -0.00023 0.00000 0.00436 0.00436 2.06747 R6 2.06628 0.00048 0.00000 -0.00138 -0.00138 2.06491 R7 2.08470 -0.00051 0.00000 0.00275 0.00275 2.08745 R8 2.06466 0.00031 0.00000 0.00062 0.00062 2.06528 R9 2.06651 -0.00045 0.00000 0.00206 0.00206 2.06857 R10 2.08689 -0.00035 0.00000 -0.00054 -0.00054 2.08635 R11 2.22348 0.00019 0.00000 -0.00203 -0.00203 2.22145 A1 1.98528 0.00211 0.00000 -0.01368 -0.01385 1.97143 A2 1.67401 -0.00170 0.00000 -0.00952 -0.00941 1.66461 A3 2.07612 -0.00018 0.00000 -0.00022 -0.00040 2.07571 A4 1.61992 -0.00053 0.00000 0.01749 0.01745 1.63737 A5 2.08299 -0.00084 0.00000 -0.00234 -0.00254 2.08045 A6 1.90156 0.00046 0.00000 0.01934 0.01931 1.92087 A7 1.95505 -0.00012 0.00000 0.01046 0.01041 1.96546 A8 1.88513 0.00129 0.00000 0.01275 0.01267 1.89780 A9 1.91200 -0.00085 0.00000 -0.02743 -0.02738 1.88462 A10 1.91875 -0.00060 0.00000 -0.00046 -0.00062 1.91814 A11 1.89418 0.00054 0.00000 0.01091 0.01098 1.90516 A12 1.89805 -0.00028 0.00000 -0.00704 -0.00702 1.89103 A13 1.90681 0.00023 0.00000 -0.00011 -0.00011 1.90670 A14 1.96371 -0.00026 0.00000 0.00073 0.00072 1.96443 A15 1.88769 0.00000 0.00000 0.00418 0.00417 1.89186 A16 1.90614 0.00013 0.00000 -0.00285 -0.00285 1.90329 A17 1.89566 -0.00029 0.00000 -0.00524 -0.00524 1.89042 A18 1.90268 0.00018 0.00000 0.00312 0.00310 1.90578 A19 3.16272 0.00012 0.00000 0.00175 0.00175 3.16447 A20 3.33201 -0.00095 0.00000 0.00883 0.00883 3.34084 D1 1.32331 -0.00160 0.00000 -0.35529 -0.35534 0.96797 D2 -2.84433 -0.00156 0.00000 -0.34078 -0.34073 3.09813 D3 -0.77956 -0.00163 0.00000 -0.35723 -0.35721 -1.13678 D4 -0.34716 -0.00056 0.00000 -0.36824 -0.36833 -0.71549 D5 1.76839 -0.00051 0.00000 -0.35373 -0.35371 1.41468 D6 -2.45003 -0.00058 0.00000 -0.37018 -0.37019 -2.82023 D7 -2.36294 0.00009 0.00000 -0.38514 -0.38518 -2.74812 D8 -0.24739 0.00013 0.00000 -0.37063 -0.37057 -0.61796 D9 1.81738 0.00006 0.00000 -0.38708 -0.38705 1.43032 D10 -3.05325 0.00152 0.00000 0.08946 0.08952 -2.96373 D11 -0.93315 0.00168 0.00000 0.08625 0.08630 -0.84684 D12 1.16946 0.00175 0.00000 0.09341 0.09347 1.26294 D13 -1.34772 -0.00035 0.00000 0.08540 0.08535 -1.26237 D14 0.77239 -0.00019 0.00000 0.08219 0.08213 0.85452 D15 2.87500 -0.00013 0.00000 0.08935 0.08930 2.96430 D16 0.63532 -0.00040 0.00000 0.11874 0.11874 0.75406 D17 2.75543 -0.00024 0.00000 0.11553 0.11552 2.87095 D18 -1.42515 -0.00018 0.00000 0.12269 0.12269 -1.30245 Item Value Threshold Converged? Maximum Force 0.003782 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.617854 0.001800 NO RMS Displacement 0.170678 0.001200 NO Predicted change in Energy=-2.755099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154934 0.167124 0.022324 2 6 0 -0.074249 0.051898 1.552778 3 1 0 -0.211441 -0.974732 1.905150 4 1 0 0.895661 0.431914 1.882714 5 1 0 -0.863871 0.692101 1.985037 6 6 0 -1.462504 -0.399488 -0.553337 7 1 0 -1.382598 -0.455098 -1.641893 8 1 0 -1.697740 -1.393989 -0.161080 9 1 0 -2.283693 0.293889 -0.300746 10 6 0 1.004305 -1.689309 -0.388027 11 7 0 1.766143 -2.563079 -0.583023 12 8 0 0.382654 1.137047 -0.536144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536905 0.000000 3 H 2.202740 1.094056 0.000000 4 H 2.152886 1.092702 1.790205 0.000000 5 H 2.151845 1.104631 1.791753 1.781607 0.000000 6 C 1.536936 2.562561 2.817840 3.490919 2.827237 7 H 2.159615 3.489233 3.771359 4.289535 3.839241 8 H 2.202490 2.768325 2.579568 3.773162 3.106916 9 H 2.156863 2.894089 3.281708 3.859383 2.720160 10 C 2.226784 2.821667 2.692085 3.109285 3.846119 11 N 3.392785 3.845360 3.553124 3.975875 4.910000 12 O 1.241628 2.397895 3.282145 2.571237 2.847483 6 7 8 9 10 6 C 0.000000 7 H 1.092901 0.000000 8 H 1.094639 1.781471 0.000000 9 H 1.104050 1.780907 1.792144 0.000000 10 C 2.788568 2.965260 2.727594 3.840784 0.000000 11 N 3.886665 3.934382 3.680121 4.964183 1.175540 12 O 2.401217 2.621779 3.297705 2.806374 2.897702 11 12 11 N 0.000000 12 O 3.950591 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.678677 0.006304 -0.190219 2 6 0 -0.854065 1.282660 0.647773 3 1 0 -0.205402 1.300006 1.528621 4 1 0 -0.645831 2.149098 0.015380 5 1 0 -1.908457 1.334879 0.972953 6 6 0 -0.890239 -1.279541 0.624653 7 1 0 -0.577031 -2.139867 0.027851 8 1 0 -0.332691 -1.276138 1.566652 9 1 0 -1.968043 -1.381434 0.841176 10 6 0 1.539151 -0.062951 -0.003110 11 7 0 2.711015 0.019452 -0.045983 12 8 0 -1.004585 0.024807 -1.388167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9144371 2.2302587 2.1474571 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 205.1940267161 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.71D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.009544 0.002788 0.010564 Ang= -1.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.994083410 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0089 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 -0.004504043 0.008762202 -0.000607783 2 6 0.002077839 -0.001450861 -0.001210991 3 1 -0.000068588 0.000829048 0.000283981 4 1 0.000544177 -0.000572435 0.001186581 5 1 0.001130835 -0.000217666 -0.000081953 6 6 0.001578529 -0.001826702 -0.002199156 7 1 -0.000460302 0.000089439 -0.000283500 8 1 -0.000120937 0.000695620 0.000049450 9 1 0.000523991 -0.000023438 -0.000189945 10 6 0.001405153 -0.001330635 0.001727264 11 7 0.000015919 -0.000701909 -0.000634982 12 8 -0.002122572 -0.004252662 0.001961035 ------------------------------------------------------------------- Cartesian Forces: Max 0.008762202 RMS 0.002076965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005123598 RMS 0.001345664 Search for a saddle point. Step number 10 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00323 0.00112 0.03475 0.05249 0.05267 Eigenvalues --- 0.05757 0.05847 0.06138 0.08825 0.12692 Eigenvalues --- 0.15933 0.15939 0.15998 0.16010 0.16041 Eigenvalues --- 0.16047 0.20096 0.24908 0.24981 0.25015 Eigenvalues --- 0.27745 0.27777 0.33453 0.33460 0.34046 Eigenvalues --- 0.34050 0.34340 0.34341 0.80617 1.19624 Eigenvectors required to have negative eigenvalues: R3 D18 D16 D17 D15 1 0.69285 -0.31093 -0.30526 -0.29859 -0.19256 D13 D14 D1 D2 D3 1 -0.18690 -0.18023 -0.15132 -0.14950 -0.13747 RFO step: Lambda0=1.978896918D-03 Lambda=-1.02472436D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.07456676 RMS(Int)= 0.01312699 Iteration 2 RMS(Cart)= 0.01671727 RMS(Int)= 0.00029170 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00029066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90433 0.00048 0.00000 0.01111 0.01111 2.91544 R2 2.90439 0.00008 0.00000 0.01160 0.01160 2.91599 R3 4.20801 0.00225 0.00000 -0.28869 -0.28869 3.91932 R4 2.34634 -0.00512 0.00000 0.01379 0.01379 2.36013 R5 2.06747 -0.00072 0.00000 0.00220 0.00220 2.06967 R6 2.06491 0.00064 0.00000 0.00048 0.00048 2.06538 R7 2.08745 -0.00097 0.00000 -0.00040 -0.00040 2.08705 R8 2.06528 0.00025 0.00000 0.00084 0.00084 2.06613 R9 2.06857 -0.00059 0.00000 0.00277 0.00277 2.07133 R10 2.08635 -0.00045 0.00000 -0.00096 -0.00096 2.08539 R11 2.22145 0.00064 0.00000 -0.00270 -0.00270 2.21875 A1 1.97143 0.00473 0.00000 -0.00779 -0.00884 1.96259 A2 1.66461 -0.00245 0.00000 0.00984 0.01001 1.67461 A3 2.07571 -0.00134 0.00000 -0.01812 -0.01925 2.05646 A4 1.63737 -0.00007 0.00000 0.03850 0.03862 1.67600 A5 2.08045 -0.00215 0.00000 -0.01820 -0.01934 2.06111 A6 1.92087 0.00099 0.00000 0.02815 0.02849 1.94936 A7 1.96546 0.00040 0.00000 0.01422 0.01418 1.97964 A8 1.89780 0.00143 0.00000 0.00477 0.00475 1.90254 A9 1.88462 0.00017 0.00000 -0.00149 -0.00150 1.88312 A10 1.91814 -0.00102 0.00000 -0.00834 -0.00839 1.90975 A11 1.90516 -0.00033 0.00000 -0.00216 -0.00218 1.90299 A12 1.89103 -0.00067 0.00000 -0.00767 -0.00766 1.88336 A13 1.90670 0.00068 0.00000 0.00328 0.00328 1.90997 A14 1.96443 0.00011 0.00000 0.00588 0.00587 1.97030 A15 1.89186 -0.00056 0.00000 -0.00055 -0.00055 1.89130 A16 1.90329 -0.00009 0.00000 -0.00206 -0.00208 1.90121 A17 1.89042 -0.00023 0.00000 -0.00588 -0.00588 1.88455 A18 1.90578 0.00007 0.00000 -0.00112 -0.00112 1.90466 A19 3.16447 0.00098 0.00000 0.00459 0.00459 3.16906 A20 3.34084 -0.00094 0.00000 0.01933 0.01933 3.36018 D1 0.96797 -0.00094 0.00000 -0.06719 -0.06733 0.90064 D2 3.09813 -0.00097 0.00000 -0.06502 -0.06513 3.03300 D3 -1.13678 -0.00089 0.00000 -0.07236 -0.07249 -1.20927 D4 -0.71549 -0.00046 0.00000 -0.11255 -0.11260 -0.82809 D5 1.41468 -0.00049 0.00000 -0.11038 -0.11041 1.30427 D6 -2.82023 -0.00041 0.00000 -0.11771 -0.11777 -2.93799 D7 -2.74812 0.00049 0.00000 -0.14609 -0.14592 -2.89404 D8 -0.61796 0.00046 0.00000 -0.14392 -0.14373 -0.76168 D9 1.43032 0.00053 0.00000 -0.15125 -0.15108 1.27924 D10 -2.96373 0.00114 0.00000 0.06608 0.06622 -2.89751 D11 -0.84684 0.00157 0.00000 0.06964 0.06979 -0.77706 D12 1.26294 0.00136 0.00000 0.07160 0.07174 1.33468 D13 -1.26237 -0.00099 0.00000 0.09265 0.09267 -1.16970 D14 0.85452 -0.00056 0.00000 0.09621 0.09624 0.95076 D15 2.96430 -0.00078 0.00000 0.09817 0.09820 3.06250 D16 0.75406 -0.00058 0.00000 0.14517 0.14499 0.89906 D17 2.87095 -0.00015 0.00000 0.14873 0.14856 3.01951 D18 -1.30245 -0.00037 0.00000 0.15069 0.15052 -1.15193 Item Value Threshold Converged? Maximum Force 0.005124 0.000450 NO RMS Force 0.001346 0.000300 NO Maximum Displacement 0.256184 0.001800 NO RMS Displacement 0.082303 0.001200 NO Predicted change in Energy= 5.308443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136225 0.122211 0.009288 2 6 0 -0.062697 0.015675 1.546634 3 1 0 -0.291397 -0.986316 1.925082 4 1 0 0.937121 0.309233 1.876387 5 1 0 -0.785235 0.734772 1.971583 6 6 0 -1.465596 -0.420258 -0.556028 7 1 0 -1.373199 -0.554802 -1.637125 8 1 0 -1.764269 -1.372797 -0.103366 9 1 0 -2.253520 0.330227 -0.372323 10 6 0 0.977481 -1.584033 -0.377909 11 7 0 1.771622 -2.427512 -0.568759 12 8 0 0.363648 1.131878 -0.529709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542786 0.000000 3 H 2.218823 1.095222 0.000000 4 H 2.161737 1.092954 1.786078 0.000000 5 H 2.155700 1.104420 1.791140 1.776697 0.000000 6 C 1.543075 2.565025 2.802690 3.495976 2.861084 7 H 2.167748 3.489869 3.747775 4.292890 3.877045 8 H 2.213204 2.746944 2.536399 3.747820 3.115409 9 H 2.161443 2.929342 3.295646 3.903502 2.795248 10 C 2.074014 2.710148 2.696495 2.944137 3.742210 11 N 3.236527 3.716016 3.542928 3.763630 4.794882 12 O 1.248927 2.395596 3.307843 2.606706 2.781022 6 7 8 9 10 6 C 0.000000 7 H 1.093348 0.000000 8 H 1.096103 1.781704 0.000000 9 H 1.103540 1.777066 1.792204 0.000000 10 C 2.711960 2.858433 2.763547 3.755502 0.000000 11 N 3.809043 3.812919 3.719078 4.883183 1.174112 12 O 2.399156 2.662310 3.314091 2.741711 2.788549 11 12 11 N 0.000000 12 O 3.827946 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.609298 0.009599 -0.190760 2 6 0 -0.787223 1.294096 0.645063 3 1 0 -0.244207 1.273515 1.595968 4 1 0 -0.454335 2.151726 0.054973 5 1 0 -1.865404 1.419870 0.848651 6 6 0 -0.911393 -1.267804 0.620452 7 1 0 -0.537928 -2.140291 0.077589 8 1 0 -0.464027 -1.253217 1.620997 9 1 0 -2.006217 -1.368641 0.715281 10 6 0 1.452995 -0.090499 0.005353 11 7 0 2.623624 -0.012098 -0.039599 12 8 0 -0.957967 0.041171 -1.389614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9112800 2.3684727 2.2729865 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 207.5100592346 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.44D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.000089 0.005472 0.010169 Ang= -1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993320652 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0089 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 -0.003969758 0.005329626 0.000704501 2 6 0.000823097 0.000502100 0.000229120 3 1 -0.000124781 0.000142100 -0.000167672 4 1 0.000629392 -0.000222636 0.000554191 5 1 0.000742266 -0.000632145 -0.000248684 6 6 0.000547969 -0.000865057 -0.001850544 7 1 -0.000346358 0.000327620 -0.000310288 8 1 0.000069260 0.000075329 -0.000222753 9 1 0.000776917 -0.000441002 0.000417765 10 6 0.001326737 -0.000967531 0.001421590 11 7 -0.000196710 -0.000312856 -0.000790566 12 8 -0.000278030 -0.002935548 0.000263341 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329626 RMS 0.001369750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003190238 RMS 0.000846762 Search for a saddle point. Step number 11 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00200 0.00150 0.03472 0.05250 0.05268 Eigenvalues --- 0.05757 0.05846 0.06143 0.08834 0.12700 Eigenvalues --- 0.15920 0.15936 0.15998 0.16010 0.16045 Eigenvalues --- 0.16049 0.20183 0.24918 0.25006 0.25112 Eigenvalues --- 0.27745 0.27779 0.33455 0.33467 0.34049 Eigenvalues --- 0.34053 0.34341 0.34341 0.80627 1.19624 Eigenvectors required to have negative eigenvalues: R3 D18 D16 D17 D1 1 0.67873 -0.28951 -0.28430 -0.28041 -0.21775 D2 D3 D15 D13 D14 1 -0.21154 -0.20539 -0.18429 -0.17908 -0.17518 RFO step: Lambda0=1.816504106D-03 Lambda=-1.48690036D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.05488812 RMS(Int)= 0.01289442 Iteration 2 RMS(Cart)= 0.01621798 RMS(Int)= 0.00040518 Iteration 3 RMS(Cart)= 0.00002512 RMS(Int)= 0.00040455 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91544 0.00049 0.00000 0.01741 0.01741 2.93286 R2 2.91599 0.00013 0.00000 0.01115 0.01115 2.92714 R3 3.91932 0.00157 0.00000 -0.28917 -0.28917 3.63015 R4 2.36013 -0.00260 0.00000 0.01644 0.01644 2.37657 R5 2.06967 -0.00022 0.00000 0.00261 0.00261 2.07228 R6 2.06538 0.00068 0.00000 0.00131 0.00131 2.06670 R7 2.08705 -0.00099 0.00000 -0.00150 -0.00150 2.08555 R8 2.06613 0.00024 0.00000 0.00088 0.00088 2.06701 R9 2.07133 -0.00018 0.00000 0.00372 0.00372 2.07506 R10 2.08539 -0.00078 0.00000 -0.00186 -0.00186 2.08353 R11 2.21875 0.00022 0.00000 -0.00284 -0.00284 2.21591 A1 1.96259 0.00319 0.00000 -0.01548 -0.01685 1.94574 A2 1.67461 -0.00108 0.00000 0.03241 0.03275 1.70736 A3 2.05646 -0.00075 0.00000 -0.02096 -0.02253 2.03393 A4 1.67600 -0.00029 0.00000 0.03760 0.03792 1.71392 A5 2.06111 -0.00138 0.00000 -0.02148 -0.02304 2.03807 A6 1.94936 0.00020 0.00000 0.01936 0.01984 1.96919 A7 1.97964 -0.00034 0.00000 0.00588 0.00587 1.98551 A8 1.90254 0.00061 0.00000 -0.00543 -0.00542 1.89712 A9 1.88312 0.00020 0.00000 0.00912 0.00910 1.89222 A10 1.90975 -0.00024 0.00000 -0.00369 -0.00368 1.90606 A11 1.90299 -0.00003 0.00000 -0.00451 -0.00455 1.89843 A12 1.88336 -0.00018 0.00000 -0.00153 -0.00152 1.88185 A13 1.90997 0.00046 0.00000 0.00088 0.00088 1.91085 A14 1.97030 0.00018 0.00000 0.00583 0.00582 1.97612 A15 1.89130 -0.00080 0.00000 -0.00175 -0.00175 1.88956 A16 1.90121 -0.00010 0.00000 -0.00212 -0.00213 1.89908 A17 1.88455 0.00010 0.00000 -0.00201 -0.00201 1.88254 A18 1.90466 0.00015 0.00000 -0.00114 -0.00114 1.90352 A19 3.16906 0.00145 0.00000 0.00535 0.00535 3.17441 A20 3.36018 -0.00093 0.00000 0.01946 0.01946 3.37963 D1 0.90064 -0.00055 0.00000 0.10459 0.10437 1.00501 D2 3.03300 -0.00064 0.00000 0.09989 0.09966 3.13265 D3 -1.20927 -0.00042 0.00000 0.10018 0.09993 -1.10934 D4 -0.82809 -0.00030 0.00000 0.05196 0.05195 -0.77614 D5 1.30427 -0.00040 0.00000 0.04726 0.04724 1.35151 D6 -2.93799 -0.00018 0.00000 0.04755 0.04751 -2.89049 D7 -2.89404 0.00046 0.00000 0.01591 0.01619 -2.87784 D8 -0.76168 0.00037 0.00000 0.01121 0.01148 -0.75020 D9 1.27924 0.00058 0.00000 0.01150 0.01175 1.29099 D10 -2.89751 0.00032 0.00000 0.02882 0.02907 -2.86844 D11 -0.77706 0.00064 0.00000 0.03065 0.03091 -0.74615 D12 1.33468 0.00040 0.00000 0.03173 0.03199 1.36667 D13 -1.16970 -0.00043 0.00000 0.07802 0.07803 -1.09166 D14 0.95076 -0.00011 0.00000 0.07985 0.07987 1.03063 D15 3.06250 -0.00036 0.00000 0.08093 0.08095 -3.13974 D16 0.89906 -0.00095 0.00000 0.11754 0.11726 1.01632 D17 3.01951 -0.00063 0.00000 0.11937 0.11910 3.13861 D18 -1.15193 -0.00087 0.00000 0.12045 0.12018 -1.03176 Item Value Threshold Converged? Maximum Force 0.003190 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.167331 0.001800 NO RMS Displacement 0.062774 0.001200 NO Predicted change in Energy= 8.926910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099241 0.064418 -0.003780 2 6 0 -0.053720 -0.010649 1.545736 3 1 0 -0.239683 -1.014869 1.945108 4 1 0 0.926676 0.335601 1.884859 5 1 0 -0.814179 0.679055 1.950706 6 6 0 -1.461107 -0.425531 -0.555681 7 1 0 -1.370024 -0.624994 -1.627293 8 1 0 -1.829678 -1.331730 -0.056959 9 1 0 -2.198590 0.383385 -0.423753 10 6 0 0.930060 -1.515079 -0.372483 11 7 0 1.740270 -2.338964 -0.571944 12 8 0 0.386950 1.097636 -0.530762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552001 0.000000 3 H 2.232207 1.096602 0.000000 4 H 2.166334 1.093650 1.785439 0.000000 5 H 2.170007 1.103626 1.788702 1.775633 0.000000 6 C 1.548975 2.562971 2.844845 3.498152 2.814357 7 H 2.173930 3.489726 3.767190 4.304972 3.848582 8 H 2.224066 2.732748 2.576190 3.761401 3.017485 9 H 2.164575 2.938473 3.376971 3.885777 2.764430 10 C 1.920994 2.628821 2.643811 2.919011 3.640578 11 N 3.079425 3.622709 3.465399 3.721709 4.690140 12 O 1.257629 2.394646 3.314404 2.589831 2.788477 6 7 8 9 10 6 C 0.000000 7 H 1.093816 0.000000 8 H 1.098074 1.782332 0.000000 9 H 1.102557 1.775348 1.792276 0.000000 10 C 2.634076 2.767162 2.783761 3.659952 0.000000 11 N 3.729652 3.704778 3.744898 4.790383 1.172608 12 O 2.394988 2.693843 3.322611 2.684515 2.673257 11 12 11 N 0.000000 12 O 3.693696 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.532616 0.006771 -0.192619 2 6 0 -0.766253 1.304938 0.625235 3 1 0 -0.220464 1.332444 1.575968 4 1 0 -0.468936 2.162221 0.014711 5 1 0 -1.846278 1.396530 0.832951 6 6 0 -0.922341 -1.253269 0.619622 7 1 0 -0.495903 -2.140748 0.143213 8 1 0 -0.586095 -1.216138 1.664288 9 1 0 -2.020219 -1.352400 0.597997 10 6 0 1.372399 -0.102708 0.029080 11 7 0 2.541591 -0.025673 -0.016377 12 8 0 -0.882546 0.032927 -1.400300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9117405 2.5088518 2.4036675 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9343632933 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.20D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.005369 0.009304 0.003625 Ang= 1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.992536213 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0088 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 -0.003334519 -0.000227202 0.002725765 2 6 -0.000433759 0.000230571 0.000949947 3 1 -0.000565387 -0.000117441 -0.000074570 4 1 0.000764293 -0.000249320 0.000227153 5 1 0.000874160 -0.000183658 -0.000666835 6 6 -0.001019323 -0.000863409 -0.001231714 7 1 -0.000433152 0.000439200 -0.000512065 8 1 0.000038376 -0.000402807 -0.000452042 9 1 0.000940084 -0.000679143 0.000842742 10 6 0.001528509 0.001024943 0.001757194 11 7 -0.000770616 0.000142349 -0.000981125 12 8 0.002411334 0.000885918 -0.002584451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334519 RMS 0.001175222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002742988 RMS 0.000776111 Search for a saddle point. Step number 12 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00485 0.00210 0.03471 0.05250 0.05269 Eigenvalues --- 0.05760 0.05846 0.06147 0.08834 0.12699 Eigenvalues --- 0.15925 0.15941 0.15998 0.16011 0.16042 Eigenvalues --- 0.16047 0.20179 0.24916 0.24996 0.25127 Eigenvalues --- 0.27738 0.27779 0.33454 0.33463 0.34049 Eigenvalues --- 0.34051 0.34340 0.34341 0.80573 1.19622 Eigenvectors required to have negative eigenvalues: R3 D18 D17 D16 D15 1 0.73899 -0.27669 -0.27399 -0.26937 -0.19394 D14 D13 D2 D1 D3 1 -0.19124 -0.18662 -0.13889 -0.13804 -0.12818 RFO step: Lambda0=6.222853580D-05 Lambda=-3.96215015D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05055072 RMS(Int)= 0.00171967 Iteration 2 RMS(Cart)= 0.00179718 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93286 0.00048 0.00000 0.00276 0.00276 2.93562 R2 2.92714 0.00137 0.00000 0.00861 0.00861 2.93574 R3 3.63015 -0.00066 0.00000 -0.10158 -0.10158 3.52857 R4 2.37657 0.00274 0.00000 0.00758 0.00758 2.38415 R5 2.07228 0.00008 0.00000 0.00154 0.00154 2.07382 R6 2.06670 0.00068 0.00000 0.00245 0.00245 2.06915 R7 2.08555 -0.00096 0.00000 -0.00333 -0.00333 2.08222 R8 2.06701 0.00039 0.00000 0.00156 0.00156 2.06857 R9 2.07506 0.00011 0.00000 0.00133 0.00133 2.07639 R10 2.08353 -0.00103 0.00000 -0.00416 -0.00416 2.07937 R11 2.21591 -0.00047 0.00000 -0.00126 -0.00126 2.21465 A1 1.94574 0.00062 0.00000 0.00467 0.00466 1.95040 A2 1.70736 -0.00018 0.00000 -0.00072 -0.00077 1.70659 A3 2.03393 0.00034 0.00000 -0.00144 -0.00144 2.03249 A4 1.71392 0.00029 0.00000 0.01160 0.01159 1.72551 A5 2.03807 -0.00023 0.00000 -0.00505 -0.00504 2.03304 A6 1.96919 -0.00096 0.00000 -0.00677 -0.00676 1.96243 A7 1.98551 -0.00010 0.00000 0.00250 0.00249 1.98800 A8 1.89712 0.00018 0.00000 0.00513 0.00513 1.90225 A9 1.89222 -0.00050 0.00000 -0.00800 -0.00799 1.88423 A10 1.90606 0.00002 0.00000 -0.00081 -0.00083 1.90523 A11 1.89843 0.00026 0.00000 0.00180 0.00180 1.90024 A12 1.88185 0.00016 0.00000 -0.00084 -0.00083 1.88102 A13 1.91085 0.00058 0.00000 0.00636 0.00634 1.91719 A14 1.97612 0.00041 0.00000 0.00495 0.00493 1.98105 A15 1.88956 -0.00110 0.00000 -0.00992 -0.00990 1.87965 A16 1.89908 -0.00029 0.00000 -0.00018 -0.00022 1.89886 A17 1.88254 0.00022 0.00000 -0.00054 -0.00052 1.88202 A18 1.90352 0.00018 0.00000 -0.00096 -0.00095 1.90257 A19 3.17441 0.00210 0.00000 0.01237 0.01237 3.18678 A20 3.37963 -0.00123 0.00000 -0.00046 -0.00046 3.37917 D1 1.00501 -0.00049 0.00000 -0.09213 -0.09213 0.91288 D2 3.13265 -0.00040 0.00000 -0.08775 -0.08774 3.04491 D3 -1.10934 -0.00039 0.00000 -0.09034 -0.09034 -1.19968 D4 -0.77614 -0.00087 0.00000 -0.10560 -0.10560 -0.88174 D5 1.35151 -0.00078 0.00000 -0.10122 -0.10121 1.25029 D6 -2.89049 -0.00077 0.00000 -0.10381 -0.10381 -2.99430 D7 -2.87784 0.00026 0.00000 -0.09630 -0.09631 -2.97415 D8 -0.75020 0.00034 0.00000 -0.09193 -0.09192 -0.84212 D9 1.29099 0.00035 0.00000 -0.09451 -0.09452 1.19647 D10 -2.86844 -0.00023 0.00000 0.02548 0.02545 -2.84300 D11 -0.74615 0.00009 0.00000 0.03320 0.03319 -0.71296 D12 1.36667 -0.00019 0.00000 0.02823 0.02822 1.39489 D13 -1.09166 -0.00016 0.00000 0.03077 0.03077 -1.06089 D14 1.03063 0.00016 0.00000 0.03849 0.03852 1.06915 D15 -3.13974 -0.00012 0.00000 0.03353 0.03355 -3.10619 D16 1.01632 -0.00125 0.00000 0.02799 0.02797 1.04429 D17 3.13861 -0.00092 0.00000 0.03571 0.03572 -3.10886 D18 -1.03176 -0.00120 0.00000 0.03075 0.03075 -1.00101 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.176191 0.001800 NO RMS Displacement 0.050556 0.001200 NO Predicted change in Energy=-1.845833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101354 0.053583 -0.003236 2 6 0 -0.050300 -0.021995 1.547549 3 1 0 -0.319493 -1.005208 1.953942 4 1 0 0.957520 0.242365 1.884187 5 1 0 -0.747137 0.732002 1.947559 6 6 0 -1.464330 -0.443028 -0.559226 7 1 0 -1.371019 -0.666562 -1.626729 8 1 0 -1.849841 -1.333348 -0.043450 9 1 0 -2.189451 0.377215 -0.448849 10 6 0 0.926420 -1.462978 -0.364206 11 7 0 1.751037 -2.269210 -0.572631 12 8 0 0.375681 1.095444 -0.531155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553465 0.000000 3 H 2.235882 1.097418 0.000000 4 H 2.172375 1.094948 1.786636 0.000000 5 H 2.163998 1.101863 1.789083 1.774716 0.000000 6 C 1.553529 2.572013 2.818281 3.507903 2.859901 7 H 2.183207 3.497972 3.747211 4.309846 3.888541 8 H 2.232130 2.736654 2.537561 3.752324 3.073394 9 H 2.159504 2.953124 3.343836 3.919779 2.819382 10 C 1.867238 2.585580 2.671266 2.822133 3.600416 11 N 3.025051 3.576305 3.502623 3.601893 4.647527 12 O 1.261640 2.398154 3.327418 2.626815 2.745330 6 7 8 9 10 6 C 0.000000 7 H 1.094640 0.000000 8 H 1.098778 1.783437 0.000000 9 H 1.100356 1.773895 1.790450 0.000000 10 C 2.606534 2.739794 2.797734 3.619686 0.000000 11 N 3.697797 3.664265 3.757951 4.748298 1.171940 12 O 2.398608 2.712177 3.330140 2.665056 2.622349 11 12 11 N 0.000000 12 O 3.635137 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.513527 0.009081 -0.189746 2 6 0 -0.742496 1.314296 0.620956 3 1 0 -0.288513 1.302660 1.620002 4 1 0 -0.341716 2.160901 0.053905 5 1 0 -1.829258 1.463398 0.724967 6 6 0 -0.933942 -1.250578 0.616456 7 1 0 -0.491929 -2.144873 0.165791 8 1 0 -0.646150 -1.208947 1.676057 9 1 0 -2.028099 -1.343239 0.545618 10 6 0 1.336164 -0.108211 0.037115 11 7 0 2.505529 -0.044346 -0.007042 12 8 0 -0.848778 0.036624 -1.405716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8919853 2.5728430 2.4593877 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8883297451 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.09D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000354 0.005183 0.005166 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.992732272 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0088 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 0.000460571 -0.005356302 0.000003512 2 6 -0.001247651 0.001666617 0.001104235 3 1 -0.000154308 -0.000215374 -0.000168717 4 1 -0.000153978 -0.000228557 -0.000283286 5 1 0.000077744 0.000020532 0.000225227 6 6 -0.001061143 0.000284708 0.000323327 7 1 0.000077783 0.000761832 0.000020790 8 1 0.000307680 -0.000490665 -0.000539971 9 1 -0.000420925 -0.000106816 0.000743985 10 6 0.000927085 0.000743497 0.001805087 11 7 -0.000584054 0.000144414 -0.001120340 12 8 0.001771194 0.002776115 -0.002113848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005356302 RMS 0.001287066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003846700 RMS 0.000813189 Search for a saddle point. Step number 13 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00806 0.00287 0.03624 0.05253 0.05268 Eigenvalues --- 0.05756 0.05846 0.06128 0.08821 0.12701 Eigenvalues --- 0.15914 0.15935 0.15997 0.16013 0.16044 Eigenvalues --- 0.16050 0.20180 0.24909 0.24986 0.25140 Eigenvalues --- 0.27734 0.27777 0.33455 0.33466 0.34049 Eigenvalues --- 0.34051 0.34341 0.34341 0.80556 1.19622 Eigenvectors required to have negative eigenvalues: R3 D18 D17 D16 D15 1 0.74986 -0.26456 -0.25743 -0.25618 -0.17926 D14 D13 D9 D8 D7 1 -0.17213 -0.17087 0.13717 0.12972 0.12576 RFO step: Lambda0=9.678102464D-05 Lambda=-1.71417338D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01989142 RMS(Int)= 0.00019075 Iteration 2 RMS(Cart)= 0.00020343 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93562 0.00078 0.00000 -0.00274 -0.00274 2.93288 R2 2.93574 0.00063 0.00000 -0.00298 -0.00298 2.93276 R3 3.52857 -0.00062 0.00000 0.08014 0.08014 3.60871 R4 2.38415 0.00385 0.00000 -0.00305 -0.00305 2.38110 R5 2.07382 0.00006 0.00000 -0.00089 -0.00089 2.07293 R6 2.06915 -0.00028 0.00000 -0.00102 -0.00102 2.06814 R7 2.08222 0.00005 0.00000 0.00051 0.00051 2.08273 R8 2.06857 -0.00017 0.00000 -0.00073 -0.00073 2.06785 R9 2.07639 0.00004 0.00000 -0.00130 -0.00130 2.07509 R10 2.07937 0.00027 0.00000 0.00146 0.00146 2.08083 R11 2.21465 -0.00031 0.00000 0.00080 0.00080 2.21545 A1 1.95040 -0.00146 0.00000 0.00138 0.00135 1.95175 A2 1.70659 0.00089 0.00000 -0.00232 -0.00232 1.70427 A3 2.03249 0.00039 0.00000 0.00388 0.00385 2.03635 A4 1.72551 0.00057 0.00000 -0.00593 -0.00593 1.71958 A5 2.03304 0.00043 0.00000 0.00407 0.00404 2.03707 A6 1.96243 -0.00071 0.00000 -0.00450 -0.00449 1.95794 A7 1.98800 -0.00030 0.00000 -0.00395 -0.00395 1.98405 A8 1.90225 -0.00030 0.00000 0.00089 0.00089 1.90314 A9 1.88423 0.00045 0.00000 0.00140 0.00139 1.88563 A10 1.90523 0.00018 0.00000 0.00024 0.00024 1.90547 A11 1.90024 -0.00003 0.00000 0.00081 0.00081 1.90105 A12 1.88102 0.00002 0.00000 0.00086 0.00086 1.88188 A13 1.91719 -0.00045 0.00000 -0.00321 -0.00321 1.91398 A14 1.98105 0.00015 0.00000 -0.00127 -0.00127 1.97978 A15 1.87965 0.00014 0.00000 0.00220 0.00220 1.88185 A16 1.89886 0.00010 0.00000 0.00103 0.00103 1.89989 A17 1.88202 0.00015 0.00000 0.00083 0.00084 1.88285 A18 1.90257 -0.00009 0.00000 0.00054 0.00054 1.90311 A19 3.18678 0.00238 0.00000 0.00493 0.00493 3.19172 A20 3.37917 -0.00106 0.00000 -0.00848 -0.00848 3.37070 D1 0.91288 0.00045 0.00000 -0.01669 -0.01669 0.89619 D2 3.04491 0.00025 0.00000 -0.01843 -0.01843 3.02648 D3 -1.19968 0.00036 0.00000 -0.01616 -0.01616 -1.21584 D4 -0.88174 -0.00023 0.00000 -0.00945 -0.00945 -0.89119 D5 1.25029 -0.00043 0.00000 -0.01119 -0.01119 1.23910 D6 -2.99430 -0.00032 0.00000 -0.00892 -0.00892 -3.00322 D7 -2.97415 -0.00012 0.00000 -0.00425 -0.00425 -2.97840 D8 -0.84212 -0.00032 0.00000 -0.00599 -0.00599 -0.84811 D9 1.19647 -0.00022 0.00000 -0.00373 -0.00372 1.19275 D10 -2.84300 -0.00095 0.00000 -0.02281 -0.02281 -2.86581 D11 -0.71296 -0.00104 0.00000 -0.02473 -0.02473 -0.73768 D12 1.39489 -0.00096 0.00000 -0.02331 -0.02331 1.37158 D13 -1.06089 -0.00008 0.00000 -0.02766 -0.02766 -1.08855 D14 1.06915 -0.00017 0.00000 -0.02958 -0.02957 1.03957 D15 -3.10619 -0.00009 0.00000 -0.02816 -0.02816 -3.13435 D16 1.04429 -0.00036 0.00000 -0.03517 -0.03517 1.00911 D17 -3.10886 -0.00045 0.00000 -0.03709 -0.03709 3.13724 D18 -1.00101 -0.00037 0.00000 -0.03567 -0.03567 -1.03668 Item Value Threshold Converged? Maximum Force 0.003847 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.055507 0.001800 NO RMS Displacement 0.019884 0.001200 NO Predicted change in Energy=-3.709484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107829 0.064310 -0.000544 2 6 0 -0.055529 -0.011464 1.548738 3 1 0 -0.333666 -0.993193 1.951412 4 1 0 0.954783 0.241766 1.884711 5 1 0 -0.745175 0.748286 1.951059 6 6 0 -1.465234 -0.441460 -0.557502 7 1 0 -1.372307 -0.640143 -1.629550 8 1 0 -1.831046 -1.348817 -0.058811 9 1 0 -2.204636 0.363778 -0.425762 10 6 0 0.943985 -1.486983 -0.366510 11 7 0 1.762415 -2.298583 -0.580798 12 8 0 0.371973 1.100782 -0.532688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552015 0.000000 3 H 2.231467 1.096949 0.000000 4 H 2.171364 1.094411 1.785965 0.000000 5 H 2.163975 1.102131 1.789438 1.775055 0.000000 6 C 1.551952 2.570683 2.807046 3.505380 2.868251 7 H 2.179179 3.497235 3.745225 4.306175 3.891246 8 H 2.229304 2.743207 2.531722 3.750743 3.101054 9 H 2.160345 2.942468 3.315548 3.916006 2.815520 10 C 1.909648 2.616173 2.692394 2.838430 3.636044 11 N 3.068839 3.615351 3.536904 3.631030 4.688467 12 O 1.260025 2.398371 3.324667 2.630854 2.746138 6 7 8 9 10 6 C 0.000000 7 H 1.094257 0.000000 8 H 1.098092 1.783222 0.000000 9 H 1.101127 1.774749 1.790867 0.000000 10 C 2.633236 2.770852 2.795454 3.652758 0.000000 11 N 3.723865 3.698214 3.753330 4.780136 1.172366 12 O 2.398845 2.697488 3.328421 2.682074 2.655436 11 12 11 N 0.000000 12 O 3.673053 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.530528 0.008247 -0.190151 2 6 0 -0.762836 1.309721 0.622837 3 1 0 -0.310537 1.291615 1.622035 4 1 0 -0.359971 2.158258 0.061215 5 1 0 -1.850043 1.458627 0.725310 6 6 0 -0.928987 -1.255581 0.617637 7 1 0 -0.500822 -2.144797 0.145019 8 1 0 -0.607999 -1.222164 1.667235 9 1 0 -2.025615 -1.347661 0.580120 10 6 0 1.362886 -0.097346 0.034764 11 7 0 2.532734 -0.035256 -0.010422 12 8 0 -0.864670 0.032833 -1.404814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8932158 2.5245984 2.4159824 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0554049888 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.16D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000575 -0.001467 -0.003066 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.992805676 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0089 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 -0.000415423 -0.000954535 -0.000137174 2 6 -0.000306965 0.000802814 0.000297980 3 1 -0.000074660 -0.000244221 -0.000025532 4 1 0.000031976 -0.000100208 -0.000047823 5 1 0.000095730 -0.000127516 -0.000081719 6 6 -0.000091336 0.000001987 -0.000187939 7 1 -0.000084219 0.000625160 -0.000119867 8 1 0.000265178 -0.000428267 -0.000394920 9 1 -0.000064954 -0.000295988 0.000635324 10 6 0.000231283 0.000415841 0.001985507 11 7 -0.000447632 0.000170470 -0.000995150 12 8 0.000861022 0.000134463 -0.000928688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985507 RMS 0.000537815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151225 RMS 0.000417491 Search for a saddle point. Step number 14 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00669 0.00297 0.03414 0.05247 0.05268 Eigenvalues --- 0.05719 0.05841 0.05987 0.08794 0.12701 Eigenvalues --- 0.15918 0.15940 0.15997 0.16008 0.16044 Eigenvalues --- 0.16055 0.20185 0.24478 0.24926 0.25175 Eigenvalues --- 0.27737 0.27778 0.33455 0.33468 0.34047 Eigenvalues --- 0.34051 0.34340 0.34341 0.80561 1.19618 Eigenvectors required to have negative eigenvalues: R3 D18 D17 D16 D15 1 0.66906 -0.30404 -0.29821 -0.29681 -0.21002 D14 D13 D9 D7 D8 1 -0.20419 -0.20279 0.15293 0.14226 0.14149 RFO step: Lambda0=1.231809545D-05 Lambda=-1.23315006D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02211432 RMS(Int)= 0.00038712 Iteration 2 RMS(Cart)= 0.00040524 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93288 0.00013 0.00000 0.00091 0.00091 2.93379 R2 2.93276 0.00004 0.00000 0.00094 0.00094 2.93371 R3 3.60871 -0.00075 0.00000 -0.04487 -0.04487 3.56384 R4 2.38110 0.00083 0.00000 0.00325 0.00325 2.38435 R5 2.07293 0.00014 0.00000 0.00106 0.00106 2.07399 R6 2.06814 -0.00001 0.00000 -0.00022 -0.00022 2.06792 R7 2.08273 -0.00018 0.00000 -0.00093 -0.00093 2.08179 R8 2.06785 0.00000 0.00000 -0.00001 -0.00001 2.06784 R9 2.07509 0.00009 0.00000 0.00041 0.00041 2.07550 R10 2.08083 -0.00010 0.00000 -0.00029 -0.00029 2.08054 R11 2.21545 -0.00025 0.00000 -0.00054 -0.00054 2.21491 A1 1.95175 -0.00004 0.00000 -0.00268 -0.00270 1.94905 A2 1.70427 0.00009 0.00000 0.00551 0.00552 1.70979 A3 2.03635 0.00009 0.00000 -0.00231 -0.00233 2.03401 A4 1.71958 0.00000 0.00000 0.00578 0.00579 1.72536 A5 2.03707 0.00004 0.00000 -0.00313 -0.00315 2.03392 A6 1.95794 -0.00021 0.00000 0.00011 0.00012 1.95806 A7 1.98405 -0.00008 0.00000 -0.00081 -0.00081 1.98324 A8 1.90314 -0.00005 0.00000 0.00162 0.00163 1.90477 A9 1.88563 0.00002 0.00000 -0.00126 -0.00126 1.88437 A10 1.90547 0.00002 0.00000 -0.00112 -0.00112 1.90435 A11 1.90105 0.00005 0.00000 0.00111 0.00111 1.90215 A12 1.88188 0.00006 0.00000 0.00053 0.00053 1.88240 A13 1.91398 -0.00012 0.00000 -0.00237 -0.00237 1.91161 A14 1.97978 0.00005 0.00000 0.00144 0.00144 1.98122 A15 1.88185 -0.00006 0.00000 -0.00018 -0.00018 1.88167 A16 1.89989 0.00005 0.00000 0.00060 0.00060 1.90049 A17 1.88285 0.00009 0.00000 0.00014 0.00014 1.88300 A18 1.90311 -0.00001 0.00000 0.00033 0.00033 1.90344 A19 3.19172 0.00215 0.00000 0.01850 0.01850 3.21021 A20 3.37070 -0.00080 0.00000 -0.00598 -0.00598 3.36472 D1 0.89619 -0.00001 0.00000 -0.03674 -0.03675 0.85944 D2 3.02648 -0.00008 0.00000 -0.03754 -0.03755 2.98893 D3 -1.21584 -0.00003 0.00000 -0.03673 -0.03674 -1.25258 D4 -0.89119 -0.00004 0.00000 -0.04492 -0.04492 -0.93611 D5 1.23910 -0.00011 0.00000 -0.04572 -0.04572 1.19338 D6 -3.00322 -0.00006 0.00000 -0.04491 -0.04491 -3.04814 D7 -2.97840 0.00011 0.00000 -0.04765 -0.04764 -3.02605 D8 -0.84811 0.00003 0.00000 -0.04845 -0.04844 -0.89655 D9 1.19275 0.00009 0.00000 -0.04764 -0.04763 1.14512 D10 -2.86581 -0.00041 0.00000 -0.01373 -0.01373 -2.87953 D11 -0.73768 -0.00040 0.00000 -0.01370 -0.01370 -0.75138 D12 1.37158 -0.00042 0.00000 -0.01251 -0.01250 1.35908 D13 -1.08855 -0.00032 0.00000 -0.00574 -0.00574 -1.09429 D14 1.03957 -0.00031 0.00000 -0.00571 -0.00571 1.03386 D15 -3.13435 -0.00033 0.00000 -0.00451 -0.00451 -3.13886 D16 1.00911 -0.00055 0.00000 -0.00319 -0.00320 1.00591 D17 3.13724 -0.00054 0.00000 -0.00316 -0.00317 3.13407 D18 -1.03668 -0.00056 0.00000 -0.00197 -0.00197 -1.03866 Item Value Threshold Converged? Maximum Force 0.002151 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.078672 0.001800 NO RMS Displacement 0.022142 0.001200 NO Predicted change in Energy=-5.662256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104500 0.056149 -0.000920 2 6 0 -0.057792 -0.010981 1.549421 3 1 0 -0.375297 -0.979020 1.957614 4 1 0 0.960695 0.203608 1.887234 5 1 0 -0.717721 0.778069 1.943751 6 6 0 -1.463055 -0.450107 -0.556021 7 1 0 -1.370912 -0.642109 -1.629348 8 1 0 -1.826297 -1.361152 -0.061720 9 1 0 -2.203391 0.353094 -0.418499 10 6 0 0.942953 -1.470408 -0.360235 11 7 0 1.762859 -2.275057 -0.592765 12 8 0 0.370194 1.096191 -0.534757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552496 0.000000 3 H 2.231762 1.097511 0.000000 4 H 2.172904 1.094296 1.785619 0.000000 5 H 2.163089 1.101636 1.790198 1.774903 0.000000 6 C 1.552451 2.569140 2.789502 3.503056 2.883192 7 H 2.177875 3.496738 3.737787 4.303252 3.900077 8 H 2.230924 2.747061 2.515777 3.743557 3.134824 9 H 2.160530 2.934084 3.280604 3.917932 2.822772 10 C 1.885905 2.603498 2.711396 2.802456 3.622408 11 N 3.044968 3.609678 3.571534 3.596893 4.680681 12 O 1.261746 2.398499 3.327787 2.647911 2.725391 6 7 8 9 10 6 C 0.000000 7 H 1.094252 0.000000 8 H 1.098308 1.783776 0.000000 9 H 1.100972 1.774712 1.791126 0.000000 10 C 2.620729 2.765990 2.787435 3.637036 0.000000 11 N 3.706524 3.682601 3.741560 4.761164 1.172082 12 O 2.398394 2.692818 3.329695 2.681239 2.635516 11 12 11 N 0.000000 12 O 3.648040 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.518922 0.006926 -0.189965 2 6 0 -0.772189 1.308386 0.617687 3 1 0 -0.366680 1.279452 1.637125 4 1 0 -0.332625 2.154786 0.081147 5 1 0 -1.860706 1.469811 0.669417 6 6 0 -0.923493 -1.256294 0.616697 7 1 0 -0.493858 -2.144979 0.144427 8 1 0 -0.607702 -1.224561 1.668148 9 1 0 -2.019874 -1.346826 0.573181 10 6 0 1.350188 -0.085856 0.043399 11 7 0 2.520138 -0.034274 -0.004905 12 8 0 -0.846627 0.026658 -1.408252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8942316 2.5478640 2.4384815 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.4841671597 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.12D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000796 0.003033 -0.001304 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.992905499 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0088 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 0.000078892 -0.002253480 -0.000213584 2 6 -0.000364628 0.000672333 0.000544553 3 1 0.000116029 -0.000205975 0.000070848 4 1 0.000053059 0.000141425 0.000067482 5 1 -0.000092283 -0.000198059 -0.000019207 6 6 -0.000401969 0.000087152 -0.000140087 7 1 -0.000204278 0.000573193 -0.000227511 8 1 0.000224270 -0.000402015 -0.000420162 9 1 -0.000116167 -0.000303275 0.000569593 10 6 -0.000151107 0.000750174 0.001859471 11 7 -0.000459622 0.000231563 -0.000882501 12 8 0.001317803 0.000906963 -0.001208892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253480 RMS 0.000680781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001953697 RMS 0.000491328 Search for a saddle point. Step number 15 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00724 0.00318 0.03213 0.05240 0.05268 Eigenvalues --- 0.05622 0.05836 0.05917 0.08777 0.12701 Eigenvalues --- 0.15919 0.15940 0.15997 0.16008 0.16043 Eigenvalues --- 0.16055 0.20180 0.24095 0.24926 0.25155 Eigenvalues --- 0.27729 0.27771 0.33455 0.33467 0.34045 Eigenvalues --- 0.34051 0.34339 0.34341 0.80477 1.19614 Eigenvectors required to have negative eigenvalues: R3 D18 D17 D16 D9 1 0.72963 -0.25406 -0.24717 -0.24461 0.19943 D7 D8 D15 D14 D13 1 0.19033 0.19026 -0.16837 -0.16148 -0.15891 RFO step: Lambda0=4.478952235D-05 Lambda=-1.94946118D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02923721 RMS(Int)= 0.00055468 Iteration 2 RMS(Cart)= 0.00059524 RMS(Int)= 0.00002469 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93379 0.00065 0.00000 -0.00107 -0.00107 2.93272 R2 2.93371 0.00053 0.00000 -0.00201 -0.00201 2.93170 R3 3.56384 -0.00129 0.00000 0.03755 0.03755 3.60140 R4 2.38435 0.00175 0.00000 -0.00239 -0.00239 2.38196 R5 2.07399 0.00009 0.00000 0.00009 0.00009 2.07408 R6 2.06792 0.00010 0.00000 0.00014 0.00014 2.06806 R7 2.08179 -0.00009 0.00000 -0.00079 -0.00079 2.08100 R8 2.06784 0.00010 0.00000 0.00030 0.00030 2.06814 R9 2.07550 0.00007 0.00000 -0.00102 -0.00102 2.07449 R10 2.08054 -0.00007 0.00000 0.00034 0.00034 2.08088 R11 2.21491 -0.00031 0.00000 0.00036 0.00036 2.21527 A1 1.94905 -0.00012 0.00000 0.00676 0.00669 1.95573 A2 1.70979 0.00021 0.00000 -0.00481 -0.00478 1.70502 A3 2.03401 0.00000 0.00000 0.00418 0.00409 2.03810 A4 1.72536 0.00002 0.00000 -0.01032 -0.01030 1.71507 A5 2.03392 0.00011 0.00000 0.00496 0.00487 2.03879 A6 1.95806 -0.00022 0.00000 -0.00610 -0.00608 1.95198 A7 1.98324 0.00009 0.00000 -0.00200 -0.00200 1.98124 A8 1.90477 0.00002 0.00000 0.00485 0.00486 1.90962 A9 1.88437 0.00001 0.00000 -0.00285 -0.00285 1.88152 A10 1.90435 -0.00007 0.00000 -0.00165 -0.00164 1.90271 A11 1.90215 -0.00004 0.00000 0.00089 0.00089 1.90304 A12 1.88240 0.00000 0.00000 0.00088 0.00088 1.88329 A13 1.91161 0.00005 0.00000 -0.00197 -0.00197 1.90964 A14 1.98122 0.00007 0.00000 -0.00055 -0.00055 1.98067 A15 1.88167 0.00000 0.00000 0.00143 0.00143 1.88309 A16 1.90049 -0.00005 0.00000 0.00153 0.00153 1.90202 A17 1.88300 -0.00002 0.00000 -0.00054 -0.00054 1.88245 A18 1.90344 -0.00006 0.00000 0.00010 0.00010 1.90353 A19 3.21021 0.00195 0.00000 0.02467 0.02467 3.23489 A20 3.36472 -0.00071 0.00000 -0.01542 -0.01542 3.34930 D1 0.85944 0.00014 0.00000 -0.04683 -0.04684 0.81260 D2 2.98893 0.00012 0.00000 -0.04675 -0.04677 2.94217 D3 -1.25258 0.00013 0.00000 -0.04466 -0.04468 -1.29726 D4 -0.93611 0.00005 0.00000 -0.03493 -0.03493 -0.97104 D5 1.19338 0.00003 0.00000 -0.03485 -0.03485 1.15853 D6 -3.04814 0.00004 0.00000 -0.03277 -0.03277 -3.08090 D7 -3.02605 0.00019 0.00000 -0.02631 -0.02629 -3.05234 D8 -0.89655 0.00016 0.00000 -0.02623 -0.02622 -0.92277 D9 1.14512 0.00018 0.00000 -0.02414 -0.02413 1.12099 D10 -2.87953 -0.00049 0.00000 -0.03982 -0.03979 -2.91933 D11 -0.75138 -0.00046 0.00000 -0.03967 -0.03965 -0.79103 D12 1.35908 -0.00049 0.00000 -0.03890 -0.03888 1.32020 D13 -1.09429 -0.00028 0.00000 -0.04801 -0.04802 -1.14231 D14 1.03386 -0.00026 0.00000 -0.04787 -0.04787 0.98599 D15 -3.13886 -0.00028 0.00000 -0.04710 -0.04711 3.09722 D16 1.00591 -0.00049 0.00000 -0.05998 -0.05999 0.94592 D17 3.13407 -0.00046 0.00000 -0.05983 -0.05985 3.07422 D18 -1.03866 -0.00049 0.00000 -0.05906 -0.05908 -1.09774 Item Value Threshold Converged? Maximum Force 0.001954 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.066568 0.001800 NO RMS Displacement 0.029220 0.001200 NO Predicted change in Energy=-7.789701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111064 0.064644 0.003091 2 6 0 -0.060678 0.001249 1.552905 3 1 0 -0.410440 -0.954540 1.963716 4 1 0 0.964461 0.180995 1.891173 5 1 0 -0.693469 0.813296 1.943845 6 6 0 -1.460291 -0.456785 -0.557715 7 1 0 -1.371162 -0.607919 -1.637969 8 1 0 -1.794696 -1.393245 -0.092616 9 1 0 -2.220799 0.321095 -0.387215 10 6 0 0.947716 -1.480145 -0.349901 11 7 0 1.758819 -2.286631 -0.606634 12 8 0 0.369339 1.096265 -0.538926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551928 0.000000 3 H 2.229891 1.097557 0.000000 4 H 2.176039 1.094370 1.784672 0.000000 5 H 2.160139 1.101216 1.790459 1.775193 0.000000 6 C 1.551388 2.573602 2.776250 3.504745 2.908423 7 H 2.175607 3.502874 3.743697 4.304923 3.912609 8 H 2.229174 2.767520 2.517366 3.745210 3.198233 9 H 2.160807 2.921042 3.229787 3.918745 2.829989 10 C 1.905778 2.613820 2.733802 2.789637 3.635192 11 N 3.065408 3.634360 3.617575 3.599892 4.704063 12 O 1.260481 2.399944 3.328224 2.664070 2.715471 6 7 8 9 10 6 C 0.000000 7 H 1.094410 0.000000 8 H 1.097771 1.784442 0.000000 9 H 1.101154 1.774637 1.790897 0.000000 10 C 2.624681 2.792328 2.755825 3.644907 0.000000 11 N 3.703161 3.698447 3.699976 4.762955 1.172272 12 O 2.399971 2.672355 3.328648 2.707900 2.647289 11 12 11 N 0.000000 12 O 3.657763 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.531133 0.005150 -0.189276 2 6 0 -0.795716 1.304001 0.617857 3 1 0 -0.417740 1.264415 1.647516 4 1 0 -0.336549 2.152834 0.101821 5 1 0 -1.884064 1.470270 0.640906 6 6 0 -0.902446 -1.267387 0.616690 7 1 0 -0.495217 -2.149152 0.112320 8 1 0 -0.540612 -1.249944 1.652968 9 1 0 -1.999919 -1.357273 0.620390 10 6 0 1.358636 -0.062007 0.047903 11 7 0 2.528866 -0.023454 -0.009516 12 8 0 -0.850501 0.019311 -1.408544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8835532 2.5335287 2.4231527 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1602439595 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.16D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000634 -0.000689 -0.004859 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993000724 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0088 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 0.001283168 -0.001924131 -0.000911127 2 6 -0.000591258 0.000530146 0.000062196 3 1 0.000208219 -0.000153593 0.000016833 4 1 -0.000116077 0.000332586 -0.000211437 5 1 -0.000316693 -0.000113484 0.000295608 6 6 -0.000352006 0.000654188 0.000201121 7 1 0.000000459 0.000443561 0.000028480 8 1 0.000176131 -0.000213478 -0.000217893 9 1 -0.000365174 -0.000165437 0.000350653 10 6 0.000016417 0.000138662 0.001309295 11 7 -0.000239812 0.000084147 -0.000637496 12 8 0.000296626 0.000386833 -0.000286232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924131 RMS 0.000552066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354764 RMS 0.000327041 Search for a saddle point. Step number 16 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00609 0.00270 0.02980 0.05225 0.05269 Eigenvalues --- 0.05539 0.05835 0.05894 0.08774 0.12702 Eigenvalues --- 0.15919 0.15940 0.15997 0.16008 0.16044 Eigenvalues --- 0.16066 0.20190 0.23843 0.24925 0.25162 Eigenvalues --- 0.27730 0.27771 0.33455 0.33468 0.34045 Eigenvalues --- 0.34051 0.34339 0.34342 0.80434 1.19612 Eigenvectors required to have negative eigenvalues: R3 D9 D18 D8 D7 1 0.70994 0.23808 -0.23622 0.23016 0.22912 D17 D16 D6 D5 D4 1 -0.22832 -0.22664 0.15853 0.15061 0.14957 RFO step: Lambda0=9.362416703D-06 Lambda=-1.10799062D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02085706 RMS(Int)= 0.00030274 Iteration 2 RMS(Cart)= 0.00031832 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93272 0.00012 0.00000 -0.00154 -0.00154 2.93118 R2 2.93170 0.00010 0.00000 -0.00240 -0.00240 2.92930 R3 3.60140 -0.00041 0.00000 0.02322 0.02322 3.62462 R4 2.38196 0.00055 0.00000 -0.00224 -0.00224 2.37972 R5 2.07408 0.00002 0.00000 -0.00007 -0.00007 2.07402 R6 2.06806 -0.00012 0.00000 -0.00060 -0.00060 2.06746 R7 2.08100 0.00020 0.00000 0.00056 0.00056 2.08156 R8 2.06814 -0.00009 0.00000 -0.00036 -0.00036 2.06778 R9 2.07449 0.00004 0.00000 -0.00069 -0.00069 2.07380 R10 2.08088 0.00019 0.00000 0.00129 0.00129 2.08217 R11 2.21527 -0.00008 0.00000 0.00032 0.00032 2.21559 A1 1.95573 -0.00058 0.00000 -0.00280 -0.00281 1.95292 A2 1.70502 0.00020 0.00000 0.00294 0.00294 1.70796 A3 2.03810 0.00009 0.00000 -0.00114 -0.00114 2.03696 A4 1.71507 0.00029 0.00000 0.00000 0.00001 1.71508 A5 2.03879 0.00012 0.00000 -0.00042 -0.00043 2.03837 A6 1.95198 -0.00002 0.00000 0.00279 0.00279 1.95477 A7 1.98124 0.00006 0.00000 -0.00072 -0.00072 1.98052 A8 1.90962 -0.00036 0.00000 -0.00089 -0.00089 1.90873 A9 1.88152 0.00038 0.00000 0.00200 0.00200 1.88352 A10 1.90271 0.00012 0.00000 0.00005 0.00005 1.90276 A11 1.90304 -0.00018 0.00000 -0.00032 -0.00032 1.90272 A12 1.88329 -0.00003 0.00000 -0.00008 -0.00008 1.88321 A13 1.90964 -0.00023 0.00000 -0.00421 -0.00421 1.90543 A14 1.98067 -0.00005 0.00000 -0.00131 -0.00131 1.97935 A15 1.88309 0.00033 0.00000 0.00467 0.00467 1.88777 A16 1.90202 0.00011 0.00000 0.00167 0.00167 1.90369 A17 1.88245 -0.00002 0.00000 -0.00025 -0.00025 1.88221 A18 1.90353 -0.00014 0.00000 -0.00051 -0.00051 1.90302 A19 3.23489 0.00135 0.00000 0.01943 0.01943 3.25432 A20 3.34930 -0.00049 0.00000 -0.01131 -0.01131 3.33799 D1 0.81260 0.00048 0.00000 -0.01219 -0.01219 0.80041 D2 2.94217 0.00041 0.00000 -0.01327 -0.01327 2.92890 D3 -1.29726 0.00040 0.00000 -0.01273 -0.01273 -1.30999 D4 -0.97104 0.00021 0.00000 -0.01286 -0.01286 -0.98390 D5 1.15853 0.00014 0.00000 -0.01394 -0.01394 1.14458 D6 -3.08090 0.00013 0.00000 -0.01340 -0.01340 -3.09430 D7 -3.05234 0.00006 0.00000 -0.01764 -0.01764 -3.06998 D8 -0.92277 0.00000 0.00000 -0.01872 -0.01872 -0.94149 D9 1.12099 -0.00002 0.00000 -0.01818 -0.01818 1.10281 D10 -2.91933 -0.00045 0.00000 -0.04182 -0.04182 -2.96115 D11 -0.79103 -0.00050 0.00000 -0.04365 -0.04364 -0.83467 D12 1.32020 -0.00048 0.00000 -0.04185 -0.04185 1.27835 D13 -1.14231 -0.00024 0.00000 -0.03923 -0.03923 -1.18154 D14 0.98599 -0.00029 0.00000 -0.04106 -0.04106 0.94494 D15 3.09722 -0.00027 0.00000 -0.03926 -0.03926 3.05796 D16 0.94592 -0.00002 0.00000 -0.03605 -0.03605 0.90987 D17 3.07422 -0.00007 0.00000 -0.03787 -0.03787 3.03635 D18 -1.09774 -0.00005 0.00000 -0.03608 -0.03608 -1.13381 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.060724 0.001800 NO RMS Displacement 0.020835 0.001200 NO Predicted change in Energy=-5.158770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109313 0.063945 0.003111 2 6 0 -0.065838 0.010099 1.552677 3 1 0 -0.430707 -0.938198 1.967599 4 1 0 0.960598 0.176619 1.892748 5 1 0 -0.687918 0.833452 1.937959 6 6 0 -1.457346 -0.458785 -0.555840 7 1 0 -1.375388 -0.575785 -1.640698 8 1 0 -1.771343 -1.413398 -0.114905 9 1 0 -2.229874 0.300920 -0.355617 10 6 0 0.955382 -1.493401 -0.343400 11 7 0 1.759723 -2.300760 -0.618763 12 8 0 0.369759 1.093572 -0.541118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551111 0.000000 3 H 2.228632 1.097523 0.000000 4 H 2.174427 1.094051 1.784418 0.000000 5 H 2.161148 1.101515 1.790469 1.775127 0.000000 6 C 1.550118 2.569434 2.766148 3.499396 2.912204 7 H 2.171246 3.500832 3.747476 4.302114 3.907089 8 H 2.226840 2.777754 2.521893 3.744640 3.230541 9 H 2.163705 2.899864 3.189005 3.905087 2.814553 10 C 1.918065 2.626502 2.751402 2.790942 3.649559 11 N 3.077637 3.658947 3.652920 3.617139 4.727690 12 O 1.259296 2.397423 3.326033 2.667132 2.707797 6 7 8 9 10 6 C 0.000000 7 H 1.094222 0.000000 8 H 1.097408 1.785055 0.000000 9 H 1.101835 1.774878 1.790832 0.000000 10 C 2.633784 2.820903 2.737452 3.655899 0.000000 11 N 3.707608 3.721399 3.675556 4.770206 1.172440 12 O 2.397570 2.653558 3.324286 2.724115 2.659789 11 12 11 N 0.000000 12 O 3.668721 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.532833 0.003133 -0.190214 2 6 0 -0.817878 1.297033 0.616333 3 1 0 -0.454785 1.256029 1.651243 4 1 0 -0.355568 2.149458 0.109786 5 1 0 -1.907504 1.458234 0.624354 6 6 0 -0.892421 -1.271319 0.615598 7 1 0 -0.507485 -2.149922 0.089099 8 1 0 -0.497860 -1.265469 1.639606 9 1 0 -1.990407 -1.354941 0.654021 10 6 0 1.369121 -0.044082 0.053340 11 7 0 2.539486 -0.015704 -0.010341 12 8 0 -0.852341 0.013493 -1.408258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8936774 2.5160167 2.4083994 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.9392954504 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.20D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000214 0.000210 -0.003561 Ang= -0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993056784 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0088 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 -0.000647242 -0.000399198 0.000230695 2 6 0.000111730 -0.000012188 0.000248285 3 1 0.000328188 -0.000247873 0.000077753 4 1 0.000038213 0.000374265 0.000097136 5 1 -0.000259160 -0.000311739 -0.000109593 6 6 -0.000306231 0.000044372 -0.000288528 7 1 -0.000164350 0.000154080 -0.000157640 8 1 0.000005607 -0.000211837 -0.000176555 9 1 0.000166730 -0.000194658 0.000283673 10 6 -0.000159275 0.000495912 0.000910130 11 7 -0.000316061 0.000124682 -0.000365837 12 8 0.001201852 0.000184181 -0.000749519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201852 RMS 0.000375433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931698 RMS 0.000294583 Search for a saddle point. Step number 17 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00552 0.00272 0.02848 0.05234 0.05269 Eigenvalues --- 0.05632 0.05838 0.05904 0.08774 0.12702 Eigenvalues --- 0.15922 0.15943 0.15997 0.16009 0.16043 Eigenvalues --- 0.16084 0.20187 0.23804 0.24926 0.25158 Eigenvalues --- 0.27732 0.27771 0.33455 0.33470 0.34045 Eigenvalues --- 0.34051 0.34339 0.34342 0.80429 1.19612 Eigenvectors required to have negative eigenvalues: R3 D9 D8 D7 D18 1 0.72623 0.23955 0.23293 0.23194 -0.21789 D17 D16 D6 D5 D4 1 -0.21013 -0.20739 0.16528 0.15866 0.15768 RFO step: Lambda0=8.999430537D-07 Lambda=-6.56437695D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01365641 RMS(Int)= 0.00012944 Iteration 2 RMS(Cart)= 0.00013656 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93118 0.00033 0.00000 0.00138 0.00138 2.93255 R2 2.92930 0.00045 0.00000 0.00133 0.00133 2.93063 R3 3.62462 -0.00085 0.00000 -0.01484 -0.01484 3.60978 R4 2.37972 0.00093 0.00000 0.00092 0.00092 2.38065 R5 2.07402 0.00010 0.00000 0.00055 0.00055 2.07457 R6 2.06746 0.00012 0.00000 0.00044 0.00044 2.06790 R7 2.08156 -0.00012 0.00000 -0.00066 -0.00066 2.08090 R8 2.06778 0.00013 0.00000 0.00059 0.00059 2.06837 R9 2.07380 0.00011 0.00000 0.00013 0.00013 2.07393 R10 2.08217 -0.00020 0.00000 -0.00044 -0.00044 2.08172 R11 2.21559 -0.00022 0.00000 -0.00017 -0.00017 2.21542 A1 1.95292 0.00014 0.00000 0.00185 0.00184 1.95477 A2 1.70796 -0.00015 0.00000 -0.00090 -0.00090 1.70706 A3 2.03696 0.00005 0.00000 0.00115 0.00114 2.03810 A4 1.71508 0.00002 0.00000 -0.00186 -0.00186 1.71322 A5 2.03837 0.00005 0.00000 0.00197 0.00196 2.04032 A6 1.95477 -0.00017 0.00000 -0.00387 -0.00387 1.95090 A7 1.98052 0.00011 0.00000 0.00059 0.00059 1.98111 A8 1.90873 0.00007 0.00000 0.00182 0.00182 1.91055 A9 1.88352 -0.00014 0.00000 -0.00180 -0.00180 1.88172 A10 1.90276 -0.00008 0.00000 -0.00093 -0.00093 1.90183 A11 1.90272 0.00001 0.00000 -0.00003 -0.00003 1.90268 A12 1.88321 0.00003 0.00000 0.00035 0.00035 1.88355 A13 1.90543 0.00018 0.00000 -0.00007 -0.00007 1.90536 A14 1.97935 0.00013 0.00000 0.00119 0.00119 1.98054 A15 1.88777 -0.00024 0.00000 -0.00096 -0.00096 1.88680 A16 1.90369 -0.00012 0.00000 0.00036 0.00036 1.90405 A17 1.88221 0.00004 0.00000 -0.00017 -0.00017 1.88204 A18 1.90302 0.00001 0.00000 -0.00043 -0.00042 1.90260 A19 3.25432 0.00081 0.00000 0.01583 0.01583 3.27015 A20 3.33799 -0.00042 0.00000 -0.00851 -0.00851 3.32948 D1 0.80041 0.00013 0.00000 -0.01060 -0.01060 0.78981 D2 2.92890 0.00016 0.00000 -0.01006 -0.01006 2.91883 D3 -1.30999 0.00015 0.00000 -0.00967 -0.00967 -1.31966 D4 -0.98390 0.00015 0.00000 -0.00858 -0.00858 -0.99248 D5 1.14458 0.00018 0.00000 -0.00804 -0.00804 1.13654 D6 -3.09430 0.00016 0.00000 -0.00765 -0.00765 -3.10195 D7 -3.06998 0.00043 0.00000 -0.00384 -0.00384 -3.07382 D8 -0.94149 0.00046 0.00000 -0.00330 -0.00330 -0.94480 D9 1.10281 0.00045 0.00000 -0.00291 -0.00291 1.09990 D10 -2.96115 -0.00004 0.00000 -0.02641 -0.02641 -2.98756 D11 -0.83467 0.00002 0.00000 -0.02519 -0.02518 -0.85985 D12 1.27835 -0.00005 0.00000 -0.02563 -0.02563 1.25272 D13 -1.18154 -0.00017 0.00000 -0.02779 -0.02779 -1.20933 D14 0.94494 -0.00010 0.00000 -0.02656 -0.02656 0.91837 D15 3.05796 -0.00017 0.00000 -0.02701 -0.02701 3.03094 D16 0.90987 -0.00034 0.00000 -0.03281 -0.03282 0.87706 D17 3.03635 -0.00027 0.00000 -0.03159 -0.03159 3.00476 D18 -1.13381 -0.00034 0.00000 -0.03203 -0.03204 -1.16585 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.035570 0.001800 NO RMS Displacement 0.013661 0.001200 NO Predicted change in Energy=-3.264485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108380 0.062532 0.003520 2 6 0 -0.065980 0.014133 1.554025 3 1 0 -0.440161 -0.929031 1.973105 4 1 0 0.961424 0.172402 1.895862 5 1 0 -0.681192 0.844638 1.933947 6 6 0 -1.455224 -0.463119 -0.557503 7 1 0 -1.379127 -0.557425 -1.645310 8 1 0 -1.758170 -1.429085 -0.133728 9 1 0 -2.233153 0.285134 -0.337352 10 6 0 0.950621 -1.491089 -0.333653 11 7 0 1.750224 -2.297986 -0.623399 12 8 0 0.376853 1.087176 -0.545762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551839 0.000000 3 H 2.229919 1.097815 0.000000 4 H 2.176582 1.094286 1.784254 0.000000 5 H 2.160174 1.101166 1.790400 1.775258 0.000000 6 C 1.550821 2.572220 2.766117 3.501867 2.918335 7 H 2.172047 3.505250 3.756684 4.307056 3.906914 8 H 2.228355 2.791934 2.534945 3.752358 3.256528 9 H 2.163425 2.889184 3.166580 3.899394 2.807209 10 C 1.910211 2.619637 2.751602 2.781736 3.641489 11 N 3.069117 3.658642 3.662465 3.615480 4.725239 12 O 1.259784 2.399297 3.328256 2.672089 2.706887 6 7 8 9 10 6 C 0.000000 7 H 1.094536 0.000000 8 H 1.097475 1.785594 0.000000 9 H 1.101601 1.774830 1.790424 0.000000 10 C 2.625818 2.831943 2.716866 3.645737 0.000000 11 N 3.694046 3.723802 3.647410 4.756220 1.172348 12 O 2.400012 2.645219 3.325607 2.738400 2.649840 11 12 11 N 0.000000 12 O 3.653970 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.531464 0.002124 -0.190234 2 6 0 -0.827315 1.295005 0.615456 3 1 0 -0.475111 1.253766 1.654422 4 1 0 -0.362291 2.150410 0.115960 5 1 0 -1.917213 1.452087 0.612048 6 6 0 -0.882417 -1.276625 0.613930 7 1 0 -0.513141 -2.153792 0.073354 8 1 0 -0.468891 -1.281058 1.630506 9 1 0 -1.979747 -1.353773 0.672568 10 6 0 1.362051 -0.031679 0.059499 11 7 0 2.532250 -0.012404 -0.008781 12 8 0 -0.841811 0.010780 -1.411162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8837509 2.5284561 2.4194531 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0896649954 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.19D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000377 0.000989 -0.002047 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993092373 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0088 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 0.000856308 -0.002036691 -0.000197158 2 6 -0.000440065 0.000261416 0.000072990 3 1 0.000319237 -0.000164030 -0.000069195 4 1 -0.000103831 0.000420249 -0.000149767 5 1 -0.000366567 -0.000145535 0.000193229 6 6 -0.000473141 0.000639115 0.000166024 7 1 0.000059312 0.000114803 0.000075827 8 1 0.000066840 -0.000009851 -0.000025703 9 1 -0.000195852 -0.000046248 0.000099864 10 6 0.000033429 0.000313173 0.000442241 11 7 -0.000194022 0.000008923 -0.000237248 12 8 0.000438350 0.000644676 -0.000371103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036691 RMS 0.000459353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854960 RMS 0.000251944 Search for a saddle point. Step number 18 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00627 0.00264 0.02747 0.05226 0.05269 Eigenvalues --- 0.05577 0.05840 0.05883 0.08779 0.12698 Eigenvalues --- 0.15921 0.15942 0.15997 0.16009 0.16041 Eigenvalues --- 0.16110 0.20189 0.23700 0.24926 0.25183 Eigenvalues --- 0.27723 0.27771 0.33455 0.33472 0.34047 Eigenvalues --- 0.34051 0.34339 0.34343 0.80380 1.19610 Eigenvectors required to have negative eigenvalues: R3 D9 D8 D7 D6 1 0.70711 0.28338 0.27918 0.27637 0.20135 D5 D4 D11 D10 D12 1 0.19716 0.19434 0.14527 0.14462 0.13356 RFO step: Lambda0=1.775577270D-05 Lambda=-6.32213264D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01673428 RMS(Int)= 0.00014856 Iteration 2 RMS(Cart)= 0.00015583 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93255 0.00002 0.00000 -0.00206 -0.00206 2.93049 R2 2.93063 0.00012 0.00000 -0.00201 -0.00201 2.92861 R3 3.60978 -0.00037 0.00000 0.03656 0.03656 3.64634 R4 2.38065 0.00085 0.00000 -0.00250 -0.00250 2.37815 R5 2.07457 -0.00002 0.00000 -0.00063 -0.00063 2.07393 R6 2.06790 -0.00008 0.00000 -0.00029 -0.00029 2.06761 R7 2.08090 0.00016 0.00000 0.00080 0.00080 2.08170 R8 2.06837 -0.00008 0.00000 -0.00028 -0.00028 2.06809 R9 2.07393 -0.00002 0.00000 -0.00080 -0.00080 2.07312 R10 2.08172 0.00013 0.00000 0.00086 0.00086 2.08259 R11 2.21542 -0.00008 0.00000 0.00046 0.00046 2.21587 A1 1.95477 -0.00061 0.00000 -0.00150 -0.00150 1.95327 A2 1.70706 0.00020 0.00000 -0.00008 -0.00008 1.70698 A3 2.03810 0.00020 0.00000 0.00144 0.00144 2.03954 A4 1.71322 0.00032 0.00000 -0.00174 -0.00174 1.71147 A5 2.04032 0.00008 0.00000 0.00129 0.00129 2.04162 A6 1.95090 -0.00012 0.00000 -0.00022 -0.00022 1.95069 A7 1.98111 -0.00006 0.00000 -0.00128 -0.00128 1.97983 A8 1.91055 -0.00023 0.00000 -0.00132 -0.00132 1.90923 A9 1.88172 0.00025 0.00000 0.00180 0.00180 1.88351 A10 1.90183 0.00013 0.00000 0.00112 0.00112 1.90295 A11 1.90268 -0.00007 0.00000 -0.00041 -0.00040 1.90228 A12 1.88355 -0.00001 0.00000 0.00014 0.00015 1.88370 A13 1.90536 -0.00015 0.00000 -0.00172 -0.00173 1.90364 A14 1.98054 -0.00007 0.00000 -0.00178 -0.00178 1.97877 A15 1.88680 0.00020 0.00000 0.00257 0.00258 1.88938 A16 1.90405 0.00009 0.00000 0.00098 0.00098 1.90503 A17 1.88204 0.00001 0.00000 0.00038 0.00038 1.88242 A18 1.90260 -0.00007 0.00000 -0.00033 -0.00032 1.90227 A19 3.27015 0.00046 0.00000 0.00258 0.00258 3.27273 A20 3.32948 -0.00033 0.00000 -0.00580 -0.00580 3.32368 D1 0.78981 0.00051 0.00000 0.01736 0.01736 0.80717 D2 2.91883 0.00047 0.00000 0.01696 0.01696 2.93579 D3 -1.31966 0.00047 0.00000 0.01743 0.01743 -1.30223 D4 -0.99248 0.00021 0.00000 0.01966 0.01966 -0.97282 D5 1.13654 0.00016 0.00000 0.01926 0.01926 1.15580 D6 -3.10195 0.00016 0.00000 0.01972 0.01972 -3.08223 D7 -3.07382 0.00013 0.00000 0.01934 0.01934 -3.05448 D8 -0.94480 0.00009 0.00000 0.01894 0.01894 -0.92585 D9 1.09990 0.00008 0.00000 0.01941 0.01941 1.11930 D10 -2.98756 -0.00022 0.00000 -0.02625 -0.02625 -3.01381 D11 -0.85985 -0.00026 0.00000 -0.02746 -0.02746 -0.88731 D12 1.25272 -0.00026 0.00000 -0.02720 -0.02720 1.22552 D13 -1.20933 0.00001 0.00000 -0.02746 -0.02746 -1.23679 D14 0.91837 -0.00004 0.00000 -0.02866 -0.02866 0.88971 D15 3.03094 -0.00003 0.00000 -0.02841 -0.02841 3.00254 D16 0.87706 0.00011 0.00000 -0.02830 -0.02830 0.84876 D17 3.00476 0.00007 0.00000 -0.02950 -0.02950 2.97526 D18 -1.16585 0.00007 0.00000 -0.02924 -0.02924 -1.19510 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.051165 0.001800 NO RMS Displacement 0.016738 0.001200 NO Predicted change in Energy=-2.298973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107930 0.065398 0.003404 2 6 0 -0.068544 0.020090 1.552990 3 1 0 -0.428949 -0.928402 1.971238 4 1 0 0.955776 0.194760 1.895596 5 1 0 -0.697567 0.841113 1.932137 6 6 0 -1.454375 -0.459286 -0.556540 7 1 0 -1.385000 -0.530349 -1.646411 8 1 0 -1.743768 -1.436223 -0.149891 9 1 0 -2.238714 0.276288 -0.315137 10 6 0 0.956332 -1.508820 -0.331837 11 7 0 1.749449 -2.321706 -0.623640 12 8 0 0.381023 1.085416 -0.548156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550748 0.000000 3 H 2.227793 1.097479 0.000000 4 H 2.174534 1.094130 1.784567 0.000000 5 H 2.160883 1.101591 1.790215 1.775571 0.000000 6 C 1.549756 2.569132 2.767892 3.499939 2.908145 7 H 2.169726 3.503170 3.762959 4.307068 3.893517 8 H 2.225833 2.797683 2.546728 3.759211 3.258165 9 H 2.164759 2.874921 3.155002 3.885712 2.782876 10 C 1.929560 2.634484 2.749553 2.804219 3.658298 11 N 3.088900 3.677883 3.663346 3.648160 4.745872 12 O 1.258464 2.398300 3.325487 2.663744 2.715675 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 H 1.097050 1.785747 0.000000 9 H 1.102058 1.775326 1.790243 0.000000 10 C 2.638848 2.857856 2.707197 3.659946 0.000000 11 N 3.706427 3.752304 3.634706 4.769716 1.172590 12 O 2.398929 2.633571 3.321448 2.751728 2.666052 11 12 11 N 0.000000 12 O 3.672433 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.538048 0.001611 -0.191108 2 6 0 -0.837225 1.291544 0.615977 3 1 0 -0.465789 1.256663 1.648100 4 1 0 -0.392172 2.150877 0.105492 5 1 0 -1.929273 1.435266 0.632628 6 6 0 -0.880753 -1.277219 0.614429 7 1 0 -0.532787 -2.153643 0.059016 8 1 0 -0.440480 -1.289775 1.619178 9 1 0 -1.977119 -1.346324 0.702384 10 6 0 1.375081 -0.025879 0.058658 11 7 0 2.545530 -0.009123 -0.010168 12 8 0 -0.849428 0.008808 -1.410420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8905161 2.5051944 2.3995358 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7431547407 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.23D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000078 -0.001093 -0.001375 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993123246 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0089 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 -0.000294725 -0.000303043 0.000132901 2 6 0.000076517 -0.000097926 0.000007876 3 1 0.000289223 -0.000193640 0.000008414 4 1 -0.000025961 0.000307759 -0.000001654 5 1 -0.000201506 -0.000225762 -0.000049754 6 6 -0.000227908 0.000178510 -0.000126288 7 1 -0.000004324 -0.000050114 -0.000025035 8 1 -0.000082878 -0.000040625 0.000028715 9 1 0.000121422 -0.000043460 0.000025284 10 6 0.000019078 0.000282893 0.000431055 11 7 -0.000231021 0.000053582 -0.000163835 12 8 0.000562082 0.000131827 -0.000267680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562082 RMS 0.000197646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442524 RMS 0.000156847 Search for a saddle point. Step number 19 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00286 0.00351 0.02043 0.05227 0.05269 Eigenvalues --- 0.05599 0.05843 0.05877 0.08780 0.12698 Eigenvalues --- 0.15923 0.15945 0.15997 0.16009 0.16040 Eigenvalues --- 0.16122 0.20187 0.23571 0.24926 0.25177 Eigenvalues --- 0.27717 0.27771 0.33455 0.33474 0.34048 Eigenvalues --- 0.34051 0.34339 0.34343 0.80305 1.19608 Eigenvectors required to have negative eigenvalues: R3 D9 D8 D7 D6 1 0.63640 0.30571 0.30163 0.30135 0.23438 D5 D4 D18 D17 D16 1 0.23030 0.23002 -0.15112 -0.14027 -0.13939 RFO step: Lambda0=6.070856760D-06 Lambda=-2.02214130D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00800890 RMS(Int)= 0.00002117 Iteration 2 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93049 -0.00002 0.00000 0.00188 0.00188 2.93237 R2 2.92861 0.00018 0.00000 0.00219 0.00219 2.93081 R3 3.64634 -0.00043 0.00000 -0.04615 -0.04615 3.60019 R4 2.37815 0.00044 0.00000 0.00323 0.00323 2.38138 R5 2.07393 0.00005 0.00000 0.00063 0.00063 2.07457 R6 2.06761 0.00002 0.00000 0.00016 0.00016 2.06777 R7 2.08170 -0.00007 0.00000 -0.00044 -0.00044 2.08127 R8 2.06809 0.00003 0.00000 0.00023 0.00023 2.06832 R9 2.07312 0.00007 0.00000 0.00062 0.00062 2.07374 R10 2.08259 -0.00011 0.00000 -0.00049 -0.00049 2.08210 R11 2.21587 -0.00015 0.00000 -0.00052 -0.00052 2.21536 A1 1.95327 0.00006 0.00000 -0.00310 -0.00313 1.95014 A2 1.70698 -0.00017 0.00000 0.00461 0.00461 1.71160 A3 2.03954 0.00005 0.00000 -0.00266 -0.00269 2.03685 A4 1.71147 0.00011 0.00000 0.00607 0.00608 1.71756 A5 2.04162 -0.00002 0.00000 -0.00273 -0.00276 2.03885 A6 1.95069 -0.00005 0.00000 0.00129 0.00130 1.95199 A7 1.97983 0.00002 0.00000 0.00099 0.00099 1.98082 A8 1.90923 -0.00003 0.00000 -0.00031 -0.00031 1.90892 A9 1.88351 -0.00004 0.00000 -0.00034 -0.00034 1.88317 A10 1.90295 0.00000 0.00000 -0.00037 -0.00036 1.90258 A11 1.90228 0.00002 0.00000 0.00011 0.00011 1.90239 A12 1.88370 0.00002 0.00000 -0.00014 -0.00014 1.88356 A13 1.90364 0.00004 0.00000 -0.00011 -0.00011 1.90353 A14 1.97877 0.00009 0.00000 0.00154 0.00154 1.98031 A15 1.88938 -0.00013 0.00000 -0.00095 -0.00095 1.88843 A16 1.90503 -0.00004 0.00000 -0.00030 -0.00030 1.90472 A17 1.88242 0.00004 0.00000 -0.00021 -0.00021 1.88221 A18 1.90227 0.00000 0.00000 -0.00005 -0.00005 1.90223 A19 3.27273 0.00034 0.00000 0.00414 0.00414 3.27687 A20 3.32368 -0.00030 0.00000 0.00040 0.00040 3.32408 D1 0.80717 0.00020 0.00000 0.00368 0.00367 0.81084 D2 2.93579 0.00019 0.00000 0.00366 0.00366 2.93945 D3 -1.30223 0.00018 0.00000 0.00314 0.00314 -1.29910 D4 -0.97282 0.00014 0.00000 -0.00434 -0.00434 -0.97716 D5 1.15580 0.00013 0.00000 -0.00435 -0.00435 1.15145 D6 -3.08223 0.00012 0.00000 -0.00487 -0.00487 -3.08710 D7 -3.05448 0.00030 0.00000 -0.00775 -0.00775 -3.06222 D8 -0.92585 0.00029 0.00000 -0.00777 -0.00776 -0.93362 D9 1.11930 0.00028 0.00000 -0.00829 -0.00828 1.11102 D10 -3.01381 0.00009 0.00000 -0.00277 -0.00276 -3.01658 D11 -0.88731 0.00013 0.00000 -0.00220 -0.00219 -0.88950 D12 1.22552 0.00009 0.00000 -0.00193 -0.00193 1.22359 D13 -1.23679 -0.00004 0.00000 0.00427 0.00427 -1.23252 D14 0.88971 0.00000 0.00000 0.00484 0.00484 0.89455 D15 3.00254 -0.00004 0.00000 0.00511 0.00511 3.00765 D16 0.84876 -0.00004 0.00000 0.00865 0.00864 0.85740 D17 2.97526 -0.00001 0.00000 0.00922 0.00921 2.98447 D18 -1.19510 -0.00004 0.00000 0.00948 0.00948 -1.18562 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.030342 0.001800 NO RMS Displacement 0.008007 0.001200 NO Predicted change in Energy=-7.075523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102503 0.056661 0.001728 2 6 0 -0.067910 0.016887 1.552574 3 1 0 -0.432504 -0.928834 1.974327 4 1 0 0.956108 0.189605 1.897347 5 1 0 -0.694967 0.841545 1.926379 6 6 0 -1.453457 -0.462091 -0.556093 7 1 0 -1.385370 -0.536258 -1.645963 8 1 0 -1.749841 -1.436323 -0.147109 9 1 0 -2.232292 0.279408 -0.316175 10 6 0 0.950262 -1.496337 -0.329097 11 7 0 1.745238 -2.305649 -0.624650 12 8 0 0.384970 1.079666 -0.549514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551741 0.000000 3 H 2.229629 1.097813 0.000000 4 H 2.175247 1.094217 1.784678 0.000000 5 H 2.161328 1.101359 1.790371 1.775364 0.000000 6 C 1.550917 2.568198 2.768252 3.500011 2.904728 7 H 2.170757 3.503186 3.764116 4.308647 3.890582 8 H 2.228199 2.798149 2.548218 3.761064 3.255886 9 H 2.164873 2.871531 3.153646 3.882478 2.776403 10 C 1.905141 2.620535 2.745881 2.792755 3.641379 11 N 3.063822 3.663603 3.659626 3.634486 4.729396 12 O 1.260174 2.398619 3.327478 2.665621 2.711644 6 7 8 9 10 6 C 0.000000 7 H 1.094510 0.000000 8 H 1.097378 1.785922 0.000000 9 H 1.101801 1.775084 1.790273 0.000000 10 C 2.626605 2.847993 2.706894 3.644459 0.000000 11 N 3.692568 3.738252 3.633091 4.753780 1.172316 12 O 2.399348 2.635814 3.324086 2.746801 2.646494 11 12 11 N 0.000000 12 O 3.649156 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.526223 0.001557 -0.191208 2 6 0 -0.836125 1.291457 0.613787 3 1 0 -0.475528 1.257784 1.650141 4 1 0 -0.387188 2.151641 0.107970 5 1 0 -1.928311 1.433231 0.618604 6 6 0 -0.881581 -1.276338 0.612564 7 1 0 -0.529884 -2.154396 0.061858 8 1 0 -0.453467 -1.290192 1.622893 9 1 0 -1.978895 -1.341863 0.687225 10 6 0 1.361662 -0.025284 0.063216 11 7 0 2.531906 -0.010681 -0.004912 12 8 0 -0.834559 0.008776 -1.413058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8900950 2.5290385 2.4223676 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1586419795 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.19D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000106 0.002053 0.000271 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993151800 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0088 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 0.000217036 -0.001762561 0.000192716 2 6 -0.000184407 0.000045810 0.000196187 3 1 0.000283720 -0.000172249 0.000009840 4 1 -0.000009087 0.000333783 -0.000005027 5 1 -0.000238688 -0.000195323 0.000016291 6 6 -0.000410656 0.000329085 -0.000042965 7 1 0.000016485 -0.000032138 -0.000013564 8 1 -0.000058889 -0.000043265 0.000041367 9 1 0.000029836 -0.000046351 0.000017825 10 6 -0.000156383 0.000650676 0.000312842 11 7 -0.000257016 0.000079643 -0.000130966 12 8 0.000768049 0.000812890 -0.000594547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762561 RMS 0.000412066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001217026 RMS 0.000252408 Search for a saddle point. Step number 20 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01215 0.00304 0.00854 0.05203 0.05269 Eigenvalues --- 0.05459 0.05844 0.05865 0.08777 0.12684 Eigenvalues --- 0.15920 0.15944 0.15995 0.16008 0.16037 Eigenvalues --- 0.16128 0.20170 0.23295 0.24910 0.25154 Eigenvalues --- 0.27667 0.27769 0.33455 0.33472 0.34046 Eigenvalues --- 0.34052 0.34338 0.34343 0.79493 1.19586 Eigenvectors required to have negative eigenvalues: R3 D10 D11 D2 D1 1 0.87597 0.12924 0.12703 -0.12584 -0.12511 A2 D12 D9 D3 A4 1 -0.11980 0.11915 0.11775 -0.11715 -0.11602 RFO step: Lambda0=7.742056705D-05 Lambda=-7.04101207D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02208993 RMS(Int)= 0.00025853 Iteration 2 RMS(Cart)= 0.00027523 RMS(Int)= 0.00002255 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93237 0.00022 0.00000 -0.00379 -0.00379 2.92858 R2 2.93081 0.00029 0.00000 -0.00292 -0.00292 2.92788 R3 3.60019 -0.00084 0.00000 0.06423 0.06423 3.66443 R4 2.38138 0.00122 0.00000 -0.00523 -0.00523 2.37615 R5 2.07457 0.00004 0.00000 -0.00093 -0.00093 2.07364 R6 2.06777 0.00004 0.00000 -0.00002 -0.00002 2.06775 R7 2.08127 0.00000 0.00000 0.00043 0.00043 2.08170 R8 2.06832 0.00002 0.00000 -0.00011 -0.00011 2.06821 R9 2.07374 0.00007 0.00000 -0.00080 -0.00080 2.07294 R10 2.08210 -0.00005 0.00000 0.00023 0.00023 2.08233 R11 2.21536 -0.00020 0.00000 0.00072 0.00072 2.21608 A1 1.95014 -0.00025 0.00000 0.00515 0.00508 1.95522 A2 1.71160 0.00008 0.00000 -0.00913 -0.00911 1.70249 A3 2.03685 0.00013 0.00000 0.00486 0.00477 2.04162 A4 1.71756 0.00015 0.00000 -0.00874 -0.00872 1.70884 A5 2.03885 0.00004 0.00000 0.00518 0.00509 2.04394 A6 1.95199 -0.00014 0.00000 -0.00319 -0.00317 1.94882 A7 1.98082 0.00002 0.00000 -0.00121 -0.00121 1.97961 A8 1.90892 -0.00005 0.00000 -0.00056 -0.00056 1.90836 A9 1.88317 0.00003 0.00000 0.00034 0.00034 1.88351 A10 1.90258 0.00001 0.00000 0.00101 0.00101 1.90359 A11 1.90239 -0.00001 0.00000 0.00005 0.00005 1.90244 A12 1.88356 0.00000 0.00000 0.00045 0.00045 1.88401 A13 1.90353 -0.00001 0.00000 0.00042 0.00042 1.90395 A14 1.98031 0.00004 0.00000 -0.00131 -0.00131 1.97900 A15 1.88843 -0.00001 0.00000 -0.00012 -0.00012 1.88831 A16 1.90472 -0.00001 0.00000 0.00064 0.00064 1.90536 A17 1.88221 0.00002 0.00000 0.00063 0.00063 1.88284 A18 1.90223 -0.00003 0.00000 -0.00018 -0.00018 1.90205 A19 3.27687 0.00030 0.00000 -0.00671 -0.00671 3.27016 A20 3.32408 -0.00029 0.00000 -0.00365 -0.00365 3.32043 D1 0.81084 0.00029 0.00000 0.02369 0.02368 0.83452 D2 2.93945 0.00028 0.00000 0.02375 0.02374 2.96319 D3 -1.29910 0.00027 0.00000 0.02417 0.02415 -1.27494 D4 -0.97716 0.00015 0.00000 0.03614 0.03614 -0.94102 D5 1.15145 0.00014 0.00000 0.03619 0.03620 1.18764 D6 -3.08710 0.00013 0.00000 0.03661 0.03661 -3.05049 D7 -3.06222 0.00021 0.00000 0.04382 0.04383 -3.01839 D8 -0.93362 0.00021 0.00000 0.04388 0.04389 -0.88973 D9 1.11102 0.00019 0.00000 0.04429 0.04431 1.15533 D10 -3.01658 -0.00003 0.00000 -0.01261 -0.01259 -3.02917 D11 -0.88950 -0.00003 0.00000 -0.01237 -0.01235 -0.90186 D12 1.22359 -0.00005 0.00000 -0.01352 -0.01351 1.21008 D13 -1.23252 0.00006 0.00000 -0.02530 -0.02530 -1.25782 D14 0.89455 0.00007 0.00000 -0.02506 -0.02506 0.86949 D15 3.00765 0.00005 0.00000 -0.02621 -0.02621 2.98143 D16 0.85740 0.00001 0.00000 -0.03262 -0.03263 0.82477 D17 2.98447 0.00002 0.00000 -0.03238 -0.03239 2.95208 D18 -1.18562 -0.00001 0.00000 -0.03353 -0.03355 -1.21917 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.066267 0.001800 NO RMS Displacement 0.022103 0.001200 NO Predicted change in Energy= 3.214214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108551 0.068542 0.003229 2 6 0 -0.067336 0.022456 1.551733 3 1 0 -0.401609 -0.935952 1.968661 4 1 0 0.952337 0.224672 1.893293 5 1 0 -0.718265 0.825626 1.932130 6 6 0 -1.454417 -0.455064 -0.558044 7 1 0 -1.390022 -0.509974 -1.649219 8 1 0 -1.737287 -1.438924 -0.163951 9 1 0 -2.240662 0.273209 -0.301780 10 6 0 0.954204 -1.519423 -0.327149 11 7 0 1.741773 -2.339414 -0.614509 12 8 0 0.387570 1.082525 -0.550641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549738 0.000000 3 H 2.226615 1.097321 0.000000 4 H 2.173063 1.094207 1.784909 0.000000 5 H 2.159996 1.101586 1.790185 1.775828 0.000000 6 C 1.549369 2.569666 2.779190 3.501937 2.895350 7 H 2.169661 3.504151 3.774582 4.309958 3.880868 8 H 2.225575 2.804985 2.566136 3.772782 3.249638 9 H 2.163520 2.867357 3.162134 3.875041 2.759205 10 C 1.939131 2.636500 2.729362 2.823515 3.660703 11 N 3.098959 3.680205 3.638208 3.672439 4.749171 12 O 1.257406 2.398055 3.323243 2.650978 2.730022 6 7 8 9 10 6 C 0.000000 7 H 1.094451 0.000000 8 H 1.096953 1.785934 0.000000 9 H 1.101924 1.775544 1.789912 0.000000 10 C 2.643412 2.874413 2.697635 3.663515 0.000000 11 N 3.710740 3.771686 3.621842 4.773195 1.172700 12 O 2.399406 2.627310 3.319978 2.761255 2.672295 11 12 11 N 0.000000 12 O 3.680708 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.544035 0.002082 -0.191085 2 6 0 -0.834062 1.291394 0.618387 3 1 0 -0.430284 1.266138 1.638406 4 1 0 -0.415672 2.153120 0.089552 5 1 0 -1.926786 1.421593 0.668315 6 6 0 -0.881214 -1.277835 0.614315 7 1 0 -0.553000 -2.154441 0.047162 8 1 0 -0.420891 -1.299821 1.609767 9 1 0 -1.976051 -1.336602 0.724379 10 6 0 1.379126 -0.026281 0.055653 11 7 0 2.549745 -0.010837 -0.012449 12 8 0 -0.855553 0.011214 -1.409257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8903924 2.4978405 2.3925091 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.6230726773 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000629 -0.003675 0.000077 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -285.993155583 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0088 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 0.000158470 -0.000651001 -0.000011252 2 6 -0.000176258 -0.000089412 0.000031194 3 1 0.000130397 -0.000058890 -0.000020762 4 1 -0.000056856 0.000167865 -0.000110803 5 1 -0.000162233 -0.000035739 0.000167845 6 6 -0.000154889 0.000212028 0.000082443 7 1 0.000114056 -0.000096853 0.000064344 8 1 -0.000057515 0.000083501 0.000117493 9 1 -0.000104631 0.000064960 -0.000101292 10 6 0.000321332 -0.000088473 0.000154910 11 7 -0.000163721 0.000002151 -0.000162690 12 8 0.000151848 0.000489863 -0.000211428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651001 RMS 0.000186883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548053 RMS 0.000141579 Search for a saddle point. Step number 21 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01030 0.00342 0.00380 0.05208 0.05269 Eigenvalues --- 0.05516 0.05847 0.05864 0.08775 0.12681 Eigenvalues --- 0.15922 0.15945 0.15995 0.16008 0.16037 Eigenvalues --- 0.16143 0.20178 0.23319 0.24908 0.25128 Eigenvalues --- 0.27656 0.27768 0.33455 0.33474 0.34046 Eigenvalues --- 0.34053 0.34338 0.34344 0.79263 1.19583 Eigenvectors required to have negative eigenvalues: R3 D9 D18 D7 D8 1 0.87184 0.13348 -0.13260 0.12621 0.12465 D17 D16 A2 A4 D10 1 -0.12446 -0.12131 -0.11560 -0.11488 0.11439 RFO step: Lambda0=9.168466145D-08 Lambda=-3.09725690D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01353822 RMS(Int)= 0.00013148 Iteration 2 RMS(Cart)= 0.00013711 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92858 0.00006 0.00000 0.00025 0.00025 2.92883 R2 2.92788 0.00002 0.00000 0.00032 0.00032 2.92821 R3 3.66443 0.00017 0.00000 0.00184 0.00184 3.66627 R4 2.37615 0.00055 0.00000 0.00058 0.00058 2.37673 R5 2.07364 -0.00002 0.00000 -0.00031 -0.00031 2.07332 R6 2.06775 -0.00006 0.00000 0.00001 0.00001 2.06776 R7 2.08170 0.00013 0.00000 0.00048 0.00048 2.08217 R8 2.06821 -0.00005 0.00000 -0.00014 -0.00014 2.06808 R9 2.07294 -0.00002 0.00000 0.00015 0.00015 2.07309 R10 2.08233 0.00009 0.00000 -0.00002 -0.00002 2.08231 R11 2.21608 -0.00007 0.00000 -0.00004 -0.00004 2.21604 A1 1.95522 -0.00025 0.00000 -0.00107 -0.00107 1.95415 A2 1.70249 0.00006 0.00000 0.00014 0.00014 1.70262 A3 2.04162 0.00016 0.00000 0.00041 0.00041 2.04203 A4 1.70884 0.00011 0.00000 0.00102 0.00102 1.70986 A5 2.04394 -0.00003 0.00000 -0.00073 -0.00073 2.04321 A6 1.94882 -0.00004 0.00000 0.00069 0.00069 1.94951 A7 1.97961 -0.00001 0.00000 0.00040 0.00040 1.98001 A8 1.90836 -0.00018 0.00000 -0.00215 -0.00215 1.90622 A9 1.88351 0.00022 0.00000 0.00162 0.00162 1.88514 A10 1.90359 0.00007 0.00000 0.00072 0.00072 1.90431 A11 1.90244 -0.00008 0.00000 -0.00032 -0.00032 1.90212 A12 1.88401 -0.00002 0.00000 -0.00031 -0.00031 1.88370 A13 1.90395 -0.00013 0.00000 0.00063 0.00063 1.90457 A14 1.97900 -0.00002 0.00000 -0.00010 -0.00010 1.97890 A15 1.88831 0.00014 0.00000 -0.00030 -0.00030 1.88801 A16 1.90536 0.00006 0.00000 -0.00049 -0.00049 1.90487 A17 1.88284 0.00001 0.00000 0.00028 0.00028 1.88312 A18 1.90205 -0.00005 0.00000 0.00001 0.00001 1.90206 A19 3.27016 0.00030 0.00000 -0.01183 -0.01183 3.25833 A20 3.32043 -0.00027 0.00000 0.00502 0.00502 3.32544 D1 0.83452 0.00021 0.00000 0.02554 0.02554 0.86007 D2 2.96319 0.00017 0.00000 0.02518 0.02518 2.98837 D3 -1.27494 0.00017 0.00000 0.02456 0.02456 -1.25039 D4 -0.94102 0.00012 0.00000 0.02459 0.02459 -0.91643 D5 1.18764 0.00008 0.00000 0.02423 0.02423 1.21188 D6 -3.05049 0.00007 0.00000 0.02360 0.02360 -3.02688 D7 -3.01839 0.00006 0.00000 0.02349 0.02349 -2.99490 D8 -0.88973 0.00001 0.00000 0.02314 0.02314 -0.86659 D9 1.15533 0.00001 0.00000 0.02251 0.02251 1.17783 D10 -3.02917 0.00006 0.00000 0.01478 0.01478 -3.01439 D11 -0.90186 0.00003 0.00000 0.01454 0.01454 -0.88731 D12 1.21008 0.00004 0.00000 0.01427 0.01428 1.22436 D13 -1.25782 0.00011 0.00000 0.01515 0.01515 -1.24267 D14 0.86949 0.00008 0.00000 0.01490 0.01490 0.88440 D15 2.98143 0.00010 0.00000 0.01464 0.01464 2.99607 D16 0.82477 0.00013 0.00000 0.01633 0.01633 0.84110 D17 2.95208 0.00010 0.00000 0.01609 0.01609 2.96817 D18 -1.21917 0.00012 0.00000 0.01583 0.01583 -1.20334 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.043836 0.001800 NO RMS Displacement 0.013534 0.001200 NO Predicted change in Energy=-1.555718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107598 0.068598 0.002571 2 6 0 -0.066098 0.019211 1.551100 3 1 0 -0.378412 -0.947447 1.965565 4 1 0 0.949291 0.243688 1.891537 5 1 0 -0.734409 0.806582 1.935095 6 6 0 -1.455653 -0.450682 -0.557940 7 1 0 -1.388336 -0.518548 -1.648136 8 1 0 -1.747581 -1.427982 -0.154033 9 1 0 -2.236891 0.286530 -0.312189 10 6 0 0.952960 -1.521192 -0.331797 11 7 0 1.741478 -2.344008 -0.608173 12 8 0 0.388983 1.083529 -0.549846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549872 0.000000 3 H 2.226889 1.097156 0.000000 4 H 2.171604 1.094213 1.785240 0.000000 5 H 2.161518 1.101837 1.790051 1.775836 0.000000 6 C 1.549541 2.568991 2.788423 3.502263 2.883770 7 H 2.170222 3.503228 3.776604 4.309848 3.875969 8 H 2.225718 2.798077 2.568703 3.775177 3.222461 9 H 2.163436 2.873264 3.188229 3.874274 2.752852 10 C 1.940107 2.637540 2.716543 2.838666 3.661221 11 N 3.100445 3.676220 3.615031 3.684058 4.745993 12 O 1.257713 2.398717 3.322808 2.641898 2.741102 6 7 8 9 10 6 C 0.000000 7 H 1.094379 0.000000 8 H 1.097031 1.785628 0.000000 9 H 1.101911 1.775655 1.789969 0.000000 10 C 2.645477 2.867003 2.707990 3.666523 0.000000 11 N 3.716027 3.769557 3.635778 4.778573 1.172677 12 O 2.399281 2.632822 3.321033 2.754433 2.673983 11 12 11 N 0.000000 12 O 3.685194 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.544155 0.002844 -0.191204 2 6 0 -0.826468 1.293891 0.618487 3 1 0 -0.399907 1.277361 1.629190 4 1 0 -0.426042 2.154866 0.074719 5 1 0 -1.918836 1.417605 0.692460 6 6 0 -0.887541 -1.274372 0.616187 7 1 0 -0.551590 -2.153117 0.057072 8 1 0 -0.437831 -1.291032 1.616667 9 1 0 -1.983388 -1.334399 0.714801 10 6 0 1.380327 -0.034774 0.051636 11 7 0 2.551074 -0.013432 -0.012156 12 8 0 -0.859113 0.012151 -1.408807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8912390 2.4950555 2.3904522 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5777761525 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.23D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000629 -0.000616 0.001380 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993174032 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0089 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 -0.000072491 -0.000145067 -0.000156218 2 6 -0.000054594 0.000009494 -0.000012662 3 1 0.000032631 -0.000045192 -0.000028999 4 1 -0.000008168 0.000056001 -0.000038625 5 1 -0.000039418 -0.000041893 0.000054137 6 6 0.000037816 0.000051815 0.000023838 7 1 0.000058315 -0.000036187 0.000023998 8 1 -0.000024799 0.000019785 0.000067259 9 1 -0.000019703 0.000028072 -0.000046979 10 6 0.000222736 -0.000004507 0.000403080 11 7 -0.000160245 0.000012738 -0.000277033 12 8 0.000027920 0.000094940 -0.000011796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403080 RMS 0.000107021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551060 RMS 0.000098702 Search for a saddle point. Step number 22 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00978 0.00306 0.00380 0.05211 0.05269 Eigenvalues --- 0.05534 0.05849 0.05864 0.08777 0.12677 Eigenvalues --- 0.15924 0.15945 0.15996 0.16008 0.16037 Eigenvalues --- 0.16152 0.20177 0.23308 0.24907 0.25122 Eigenvalues --- 0.27657 0.27768 0.33455 0.33476 0.34046 Eigenvalues --- 0.34054 0.34338 0.34344 0.79243 1.19583 Eigenvectors required to have negative eigenvalues: R3 D18 D17 D1 D2 1 0.86994 -0.13626 -0.12859 -0.12607 -0.12594 D16 D9 A4 D3 D8 1 -0.12499 0.12470 -0.11912 -0.11671 0.11546 RFO step: Lambda0=1.820249864D-07 Lambda=-3.69057353D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370246 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92883 -0.00002 0.00000 -0.00029 -0.00029 2.92854 R2 2.92821 -0.00009 0.00000 -0.00055 -0.00055 2.92766 R3 3.66627 0.00002 0.00000 0.00344 0.00344 3.66971 R4 2.37673 0.00009 0.00000 -0.00013 -0.00013 2.37660 R5 2.07332 -0.00001 0.00000 -0.00013 -0.00013 2.07319 R6 2.06776 -0.00001 0.00000 0.00001 0.00001 2.06777 R7 2.08217 0.00001 0.00000 0.00010 0.00010 2.08227 R8 2.06808 -0.00002 0.00000 -0.00007 -0.00007 2.06801 R9 2.07309 0.00001 0.00000 0.00004 0.00004 2.07313 R10 2.08231 0.00002 0.00000 0.00004 0.00004 2.08235 R11 2.21604 -0.00005 0.00000 -0.00002 -0.00002 2.21602 A1 1.95415 -0.00001 0.00000 0.00011 0.00011 1.95426 A2 1.70262 0.00003 0.00000 -0.00021 -0.00021 1.70241 A3 2.04203 0.00001 0.00000 0.00034 0.00034 2.04237 A4 1.70986 -0.00002 0.00000 -0.00059 -0.00059 1.70927 A5 2.04321 -0.00001 0.00000 0.00010 0.00010 2.04331 A6 1.94951 0.00000 0.00000 0.00001 0.00001 1.94952 A7 1.98001 -0.00003 0.00000 -0.00027 -0.00027 1.97974 A8 1.90622 -0.00007 0.00000 -0.00087 -0.00087 1.90534 A9 1.88514 0.00009 0.00000 0.00096 0.00096 1.88610 A10 1.90431 0.00003 0.00000 0.00025 0.00025 1.90456 A11 1.90212 -0.00002 0.00000 -0.00007 -0.00007 1.90204 A12 1.88370 -0.00001 0.00000 0.00002 0.00002 1.88372 A13 1.90457 -0.00007 0.00000 -0.00031 -0.00031 1.90427 A14 1.97890 -0.00001 0.00000 -0.00014 -0.00014 1.97875 A15 1.88801 0.00003 0.00000 0.00008 0.00008 1.88809 A16 1.90487 0.00004 0.00000 0.00018 0.00018 1.90505 A17 1.88312 0.00001 0.00000 0.00017 0.00017 1.88329 A18 1.90206 -0.00001 0.00000 0.00003 0.00003 1.90209 A19 3.25833 0.00055 0.00000 0.00012 0.00012 3.25845 A20 3.32544 -0.00031 0.00000 -0.00080 -0.00080 3.32464 D1 0.86007 0.00005 0.00000 0.00750 0.00750 0.86756 D2 2.98837 0.00002 0.00000 0.00700 0.00700 2.99537 D3 -1.25039 0.00003 0.00000 0.00709 0.00709 -1.24330 D4 -0.91643 0.00006 0.00000 0.00822 0.00822 -0.90821 D5 1.21188 0.00004 0.00000 0.00772 0.00772 1.21959 D6 -3.02688 0.00005 0.00000 0.00781 0.00781 -3.01907 D7 -2.99490 0.00004 0.00000 0.00820 0.00820 -2.98670 D8 -0.86659 0.00001 0.00000 0.00770 0.00770 -0.85889 D9 1.17783 0.00002 0.00000 0.00779 0.00779 1.18563 D10 -3.01439 0.00003 0.00000 0.00170 0.00170 -3.01268 D11 -0.88731 0.00003 0.00000 0.00161 0.00161 -0.88570 D12 1.22436 0.00003 0.00000 0.00162 0.00162 1.22597 D13 -1.24267 0.00005 0.00000 0.00123 0.00123 -1.24144 D14 0.88440 0.00004 0.00000 0.00114 0.00114 0.88554 D15 2.99607 0.00005 0.00000 0.00114 0.00114 2.99721 D16 0.84110 0.00004 0.00000 0.00089 0.00089 0.84199 D17 2.96817 0.00003 0.00000 0.00080 0.00080 2.96898 D18 -1.20334 0.00004 0.00000 0.00081 0.00081 -1.20253 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.013189 0.001800 NO RMS Displacement 0.003703 0.001200 NO Predicted change in Energy=-1.754269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107584 0.069105 0.002829 2 6 0 -0.066155 0.019367 1.551192 3 1 0 -0.371584 -0.949752 1.964862 4 1 0 0.947888 0.250668 1.891081 5 1 0 -0.739738 0.801738 1.936346 6 6 0 -1.455431 -0.449611 -0.557900 7 1 0 -1.387087 -0.518747 -1.647916 8 1 0 -1.748307 -1.426235 -0.152985 9 1 0 -2.236309 0.288485 -0.313557 10 6 0 0.952503 -1.523176 -0.331753 11 7 0 1.739711 -2.347034 -0.608723 12 8 0 0.389827 1.083471 -0.549723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549716 0.000000 3 H 2.226508 1.097087 0.000000 4 H 2.170826 1.094216 1.785345 0.000000 5 H 2.162143 1.101890 1.789990 1.775896 0.000000 6 C 1.549250 2.568715 2.790912 3.501977 2.880860 7 H 2.169713 3.502673 3.777456 4.309131 3.874232 8 H 2.225375 2.797074 2.570541 3.776199 3.216579 9 H 2.163261 2.873896 3.193997 3.873108 2.750494 10 C 1.941928 2.638671 2.712280 2.843859 3.662400 11 N 3.102293 3.677804 3.610167 3.691078 4.747611 12 O 1.257644 2.398767 3.322179 2.638659 2.745147 6 7 8 9 10 6 C 0.000000 7 H 1.094343 0.000000 8 H 1.097053 1.785730 0.000000 9 H 1.101934 1.775758 1.790026 0.000000 10 C 2.646097 2.866154 2.708455 3.667555 0.000000 11 N 3.716414 3.768212 3.636184 4.779311 1.172669 12 O 2.399038 2.632594 3.320789 2.753972 2.675578 11 12 11 N 0.000000 12 O 3.687008 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.545032 0.002695 -0.191169 2 6 0 -0.827435 1.293739 0.618198 3 1 0 -0.393405 1.280725 1.625694 4 1 0 -0.434208 2.154954 0.069572 5 1 0 -1.919717 1.413647 0.700076 6 6 0 -0.886571 -1.274294 0.616807 7 1 0 -0.548845 -2.152637 0.058200 8 1 0 -0.437084 -1.289431 1.617436 9 1 0 -1.982366 -1.336092 0.715151 10 6 0 1.381346 -0.033874 0.051353 11 7 0 2.552080 -0.012853 -0.012622 12 8 0 -0.860348 0.011151 -1.408613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8919424 2.4932745 2.3889287 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5537753300 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000246 -0.000244 -0.000289 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993176913 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0089 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 -0.000099143 0.000043648 -0.000126029 2 6 0.000014979 -0.000013180 -0.000004007 3 1 0.000002865 -0.000034420 -0.000011810 4 1 -0.000004564 0.000022522 0.000002373 5 1 -0.000014124 -0.000018582 0.000009798 6 6 0.000017174 -0.000013395 -0.000011633 7 1 0.000013434 -0.000051729 0.000007642 8 1 -0.000025270 0.000032903 0.000039736 9 1 -0.000001577 0.000022367 -0.000047536 10 6 0.000218837 0.000033888 0.000398946 11 7 -0.000114903 -0.000038095 -0.000285973 12 8 -0.000007706 0.000014074 0.000028493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398946 RMS 0.000098012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534121 RMS 0.000091083 Search for a saddle point. Step number 23 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00997 0.00281 0.00399 0.05214 0.05269 Eigenvalues --- 0.05554 0.05851 0.05865 0.08779 0.12673 Eigenvalues --- 0.15926 0.15945 0.15995 0.16006 0.16037 Eigenvalues --- 0.16157 0.20177 0.22845 0.24905 0.25106 Eigenvalues --- 0.27647 0.27768 0.33455 0.33477 0.34046 Eigenvalues --- 0.34054 0.34338 0.34344 0.79231 1.19583 Eigenvectors required to have negative eigenvalues: R3 D18 D9 D17 D16 1 0.87072 -0.13622 0.12895 -0.12839 -0.12492 D1 D8 D2 A4 D7 1 -0.12211 0.12029 -0.11983 -0.11955 0.11801 RFO step: Lambda0=4.927537050D-10 Lambda=-3.93413242D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435660 RMS(Int)= 0.00001444 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92854 0.00000 0.00000 0.00005 0.00005 2.92859 R2 2.92766 0.00000 0.00000 0.00004 0.00004 2.92770 R3 3.66971 0.00005 0.00000 -0.00047 -0.00047 3.66924 R4 2.37660 0.00000 0.00000 0.00014 0.00014 2.37674 R5 2.07319 0.00000 0.00000 -0.00007 -0.00007 2.07312 R6 2.06777 0.00000 0.00000 0.00007 0.00007 2.06783 R7 2.08227 0.00000 0.00000 0.00003 0.00003 2.08230 R8 2.06801 0.00000 0.00000 -0.00002 -0.00002 2.06799 R9 2.07313 -0.00001 0.00000 0.00003 0.00003 2.07316 R10 2.08235 0.00001 0.00000 -0.00004 -0.00004 2.08232 R11 2.21602 0.00002 0.00000 0.00000 0.00000 2.21602 A1 1.95426 0.00003 0.00000 0.00012 0.00012 1.95437 A2 1.70241 0.00002 0.00000 0.00056 0.00056 1.70297 A3 2.04237 -0.00001 0.00000 -0.00003 -0.00003 2.04234 A4 1.70927 -0.00003 0.00000 -0.00014 -0.00014 1.70914 A5 2.04331 -0.00001 0.00000 -0.00024 -0.00024 2.04307 A6 1.94952 0.00000 0.00000 -0.00017 -0.00017 1.94935 A7 1.97974 -0.00001 0.00000 -0.00011 -0.00011 1.97963 A8 1.90534 0.00000 0.00000 -0.00056 -0.00056 1.90478 A9 1.88610 0.00001 0.00000 0.00063 0.00063 1.88673 A10 1.90456 0.00000 0.00000 0.00014 0.00014 1.90471 A11 1.90204 0.00000 0.00000 -0.00007 -0.00007 1.90198 A12 1.88372 -0.00001 0.00000 -0.00002 -0.00002 1.88370 A13 1.90427 0.00000 0.00000 0.00019 0.00019 1.90446 A14 1.97875 0.00000 0.00000 0.00007 0.00007 1.97882 A15 1.88809 0.00001 0.00000 -0.00017 -0.00017 1.88792 A16 1.90505 0.00000 0.00000 -0.00005 -0.00005 1.90500 A17 1.88329 -0.00001 0.00000 0.00001 0.00001 1.88331 A18 1.90209 -0.00001 0.00000 -0.00006 -0.00006 1.90203 A19 3.25845 0.00053 0.00000 0.00241 0.00241 3.26085 A20 3.32464 -0.00032 0.00000 -0.00196 -0.00196 3.32268 D1 0.86756 0.00001 0.00000 0.00892 0.00892 0.87648 D2 2.99537 0.00000 0.00000 0.00861 0.00861 3.00399 D3 -1.24330 0.00001 0.00000 0.00863 0.00863 -1.23467 D4 -0.90821 0.00002 0.00000 0.00879 0.00879 -0.89942 D5 1.21959 0.00002 0.00000 0.00849 0.00849 1.22809 D6 -3.01907 0.00002 0.00000 0.00851 0.00851 -3.01057 D7 -2.98670 0.00002 0.00000 0.00864 0.00864 -2.97806 D8 -0.85889 0.00001 0.00000 0.00834 0.00834 -0.85055 D9 1.18563 0.00001 0.00000 0.00835 0.00835 1.19398 D10 -3.01268 0.00003 0.00000 0.00262 0.00262 -3.01007 D11 -0.88570 0.00003 0.00000 0.00274 0.00274 -0.88297 D12 1.22597 0.00003 0.00000 0.00259 0.00259 1.22856 D13 -1.24144 0.00005 0.00000 0.00320 0.00320 -1.23824 D14 0.88554 0.00005 0.00000 0.00332 0.00332 0.88886 D15 2.99721 0.00005 0.00000 0.00317 0.00317 3.00039 D16 0.84199 0.00003 0.00000 0.00280 0.00280 0.84480 D17 2.96898 0.00003 0.00000 0.00292 0.00292 2.97190 D18 -1.20253 0.00003 0.00000 0.00277 0.00277 -1.19976 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.014828 0.001800 NO RMS Displacement 0.004357 0.001200 NO Predicted change in Energy=-1.966819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106911 0.068680 0.003359 2 6 0 -0.066141 0.019378 1.551779 3 1 0 -0.364158 -0.952116 1.965183 4 1 0 0.946092 0.258514 1.891753 5 1 0 -0.745799 0.796430 1.937075 6 6 0 -1.455000 -0.448874 -0.557920 7 1 0 -1.385487 -0.520981 -1.647659 8 1 0 -1.750441 -1.423856 -0.150880 9 1 0 -2.234655 0.291421 -0.316428 10 6 0 0.951709 -1.524246 -0.331343 11 7 0 1.737063 -2.348674 -0.611864 12 8 0 0.391463 1.082603 -0.549300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549741 0.000000 3 H 2.226422 1.097050 0.000000 4 H 2.170457 1.094251 1.785434 0.000000 5 H 2.162650 1.101907 1.789932 1.775923 0.000000 6 C 1.549271 2.568855 2.794501 3.502362 2.877281 7 H 2.169865 3.502722 3.779103 4.309444 3.872349 8 H 2.225454 2.796218 2.573332 3.778096 3.209132 9 H 2.163139 2.875179 3.201701 3.872247 2.747726 10 C 1.941678 2.639118 2.707928 2.849636 3.662348 11 N 3.101989 3.679750 3.606477 3.700157 4.749039 12 O 1.257716 2.398829 3.321697 2.635427 2.749058 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 H 1.097068 1.785700 0.000000 9 H 1.101915 1.775742 1.789984 0.000000 10 C 2.645754 2.863864 2.710030 3.667395 0.000000 11 N 3.715026 3.763463 3.637373 4.778277 1.172669 12 O 2.398942 2.633520 3.320968 2.752580 2.675265 11 12 11 N 0.000000 12 O 3.686219 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.544780 0.002450 -0.191115 2 6 0 -0.830411 1.293178 0.617671 3 1 0 -0.389653 1.284867 1.622251 4 1 0 -0.446037 2.155537 0.064519 5 1 0 -1.922832 1.406758 0.706631 6 6 0 -0.884437 -1.275109 0.616794 7 1 0 -0.542147 -2.152833 0.060016 8 1 0 -0.438033 -1.288008 1.618849 9 1 0 -1.980306 -1.340362 0.711822 10 6 0 1.381299 -0.031039 0.052221 11 7 0 2.552025 -0.011688 -0.012420 12 8 0 -0.859398 0.009873 -1.408821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8916340 2.4934828 2.3890395 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5544003265 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000183 0.000098 -0.000680 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993179749 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0089 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 -0.000043575 0.000100332 -0.000126530 2 6 -0.000000820 -0.000037623 -0.000024945 3 1 -0.000039699 -0.000021457 -0.000002947 4 1 -0.000003965 -0.000013039 -0.000004479 5 1 0.000007900 0.000013517 0.000001336 6 6 0.000022895 -0.000037823 0.000014671 7 1 0.000017049 -0.000045700 0.000010335 8 1 -0.000018130 0.000015178 0.000032705 9 1 0.000000804 0.000023326 -0.000035384 10 6 0.000220530 0.000049332 0.000354518 11 7 -0.000112681 -0.000037280 -0.000258957 12 8 -0.000050308 -0.000008762 0.000039677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354518 RMS 0.000091693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478914 RMS 0.000083538 Search for a saddle point. Step number 24 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00960 0.00285 0.00392 0.05215 0.05269 Eigenvalues --- 0.05560 0.05852 0.05865 0.08774 0.12667 Eigenvalues --- 0.15926 0.15942 0.15994 0.16004 0.16036 Eigenvalues --- 0.16160 0.20174 0.21662 0.24904 0.25081 Eigenvalues --- 0.27643 0.27767 0.33455 0.33477 0.34046 Eigenvalues --- 0.34055 0.34338 0.34344 0.79225 1.19583 Eigenvectors required to have negative eigenvalues: R3 A19 D18 D9 D17 1 0.86161 -0.14719 -0.13823 0.13177 -0.13095 D16 D8 D7 D1 A4 1 -0.12676 0.12474 0.11915 -0.11871 -0.11647 RFO step: Lambda0=2.163197769D-07 Lambda=-2.56810935D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322635 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92859 -0.00003 0.00000 -0.00033 -0.00033 2.92826 R2 2.92770 -0.00002 0.00000 -0.00027 -0.00027 2.92743 R3 3.66924 0.00005 0.00000 0.00447 0.00447 3.67371 R4 2.37674 -0.00004 0.00000 -0.00035 -0.00035 2.37639 R5 2.07312 0.00000 0.00000 -0.00008 -0.00008 2.07304 R6 2.06783 -0.00001 0.00000 -0.00001 -0.00001 2.06782 R7 2.08230 0.00001 0.00000 0.00007 0.00007 2.08237 R8 2.06799 -0.00001 0.00000 -0.00005 -0.00005 2.06793 R9 2.07316 0.00000 0.00000 0.00000 0.00000 2.07316 R10 2.08232 0.00001 0.00000 0.00002 0.00002 2.08234 R11 2.21602 0.00001 0.00000 0.00006 0.00006 2.21608 A1 1.95437 -0.00004 0.00000 0.00018 0.00018 1.95456 A2 1.70297 0.00004 0.00000 0.00012 0.00012 1.70309 A3 2.04234 0.00002 0.00000 0.00041 0.00041 2.04275 A4 1.70914 -0.00003 0.00000 -0.00099 -0.00099 1.70815 A5 2.04307 0.00002 0.00000 0.00023 0.00023 2.04330 A6 1.94935 -0.00001 0.00000 -0.00031 -0.00031 1.94905 A7 1.97963 0.00000 0.00000 -0.00007 -0.00007 1.97956 A8 1.90478 0.00000 0.00000 -0.00033 -0.00033 1.90445 A9 1.88673 -0.00001 0.00000 0.00025 0.00025 1.88698 A10 1.90471 0.00000 0.00000 0.00018 0.00018 1.90488 A11 1.90198 0.00000 0.00000 -0.00002 -0.00002 1.90195 A12 1.88370 0.00000 0.00000 0.00000 0.00000 1.88370 A13 1.90446 0.00000 0.00000 0.00017 0.00017 1.90463 A14 1.97882 0.00000 0.00000 -0.00008 -0.00008 1.97874 A15 1.88792 0.00000 0.00000 -0.00015 -0.00015 1.88777 A16 1.90500 0.00000 0.00000 -0.00006 -0.00006 1.90494 A17 1.88331 0.00000 0.00000 0.00009 0.00009 1.88340 A18 1.90203 0.00000 0.00000 0.00004 0.00004 1.90207 A19 3.26085 0.00048 0.00000 0.00257 0.00257 3.26343 A20 3.32268 -0.00030 0.00000 -0.00220 -0.00220 3.32048 D1 0.87648 -0.00002 0.00000 0.00483 0.00483 0.88131 D2 3.00399 -0.00002 0.00000 0.00477 0.00477 3.00876 D3 -1.23467 -0.00002 0.00000 0.00473 0.00473 -1.22994 D4 -0.89942 0.00000 0.00000 0.00583 0.00583 -0.89359 D5 1.22809 0.00001 0.00000 0.00576 0.00576 1.23385 D6 -3.01057 0.00000 0.00000 0.00572 0.00572 -3.00484 D7 -2.97806 -0.00002 0.00000 0.00594 0.00594 -2.97212 D8 -0.85055 -0.00001 0.00000 0.00588 0.00588 -0.84468 D9 1.19398 -0.00002 0.00000 0.00583 0.00583 1.19981 D10 -3.01007 0.00002 0.00000 0.00322 0.00322 -3.00685 D11 -0.88297 0.00002 0.00000 0.00321 0.00321 -0.87976 D12 1.22856 0.00002 0.00000 0.00310 0.00310 1.23166 D13 -1.23824 0.00005 0.00000 0.00295 0.00295 -1.23529 D14 0.88886 0.00004 0.00000 0.00294 0.00294 0.89180 D15 3.00039 0.00005 0.00000 0.00283 0.00283 3.00322 D16 0.84480 0.00002 0.00000 0.00203 0.00203 0.84682 D17 2.97190 0.00002 0.00000 0.00202 0.00202 2.97391 D18 -1.19976 0.00002 0.00000 0.00191 0.00191 -1.19785 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.010213 0.001800 NO RMS Displacement 0.003226 0.001200 NO Predicted change in Energy=-1.175893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106901 0.069421 0.004125 2 6 0 -0.066428 0.019756 1.552368 3 1 0 -0.359617 -0.953391 1.965223 4 1 0 0.944566 0.263919 1.892437 5 1 0 -0.750063 0.793202 1.937987 6 6 0 -1.454516 -0.448289 -0.557758 7 1 0 -1.383673 -0.523224 -1.647192 8 1 0 -1.751327 -1.422001 -0.148683 9 1 0 -2.233778 0.293336 -0.319046 10 6 0 0.951915 -1.526087 -0.331382 11 7 0 1.735357 -2.351075 -0.615712 12 8 0 0.392199 1.082711 -0.548615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549568 0.000000 3 H 2.226188 1.097007 0.000000 4 H 2.170054 1.094245 1.785507 0.000000 5 H 2.162716 1.101942 1.789911 1.775946 0.000000 6 C 1.549129 2.568752 2.796313 3.502327 2.875117 7 H 2.169844 3.502448 3.779322 4.309207 3.871427 8 H 2.225270 2.794838 2.573917 3.778404 3.203724 9 H 2.162911 2.876533 3.206976 3.872131 2.746903 10 C 1.944043 2.641055 2.706010 2.854741 3.664133 11 N 3.104338 3.683455 3.606058 3.708686 4.752386 12 O 1.257530 2.398821 3.321193 2.633300 2.751685 6 7 8 9 10 6 C 0.000000 7 H 1.094303 0.000000 8 H 1.097067 1.785637 0.000000 9 H 1.101926 1.775788 1.790018 0.000000 10 C 2.646471 2.862178 2.711408 3.668664 0.000000 11 N 3.714733 3.759433 3.638442 4.778593 1.172702 12 O 2.398833 2.634316 3.320879 2.751649 2.676995 11 12 11 N 0.000000 12 O 3.687745 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.545807 0.002192 -0.191158 2 6 0 -0.834072 1.292204 0.617504 3 1 0 -0.388614 1.287093 1.619984 4 1 0 -0.456395 2.155640 0.061437 5 1 0 -1.926623 1.400744 0.711473 6 6 0 -0.881718 -1.276106 0.616876 7 1 0 -0.534685 -2.152856 0.061558 8 1 0 -0.437264 -1.286365 1.619827 9 1 0 -1.977518 -1.345687 0.709737 10 6 0 1.382640 -0.027803 0.052757 11 7 0 2.553375 -0.010032 -0.012752 12 8 0 -0.859847 0.008592 -1.408828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8918060 2.4912098 2.3869878 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5177250117 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 -0.000046 -0.000818 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993181742 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0089 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 -0.000096170 0.000183225 -0.000112367 2 6 0.000024193 -0.000043805 -0.000026013 3 1 -0.000058721 -0.000006293 -0.000010155 4 1 0.000007253 -0.000034461 0.000007760 5 1 0.000026776 0.000026433 0.000002313 6 6 0.000026123 -0.000067906 -0.000005254 7 1 0.000005732 -0.000036320 0.000003773 8 1 -0.000009642 0.000017473 0.000021961 9 1 0.000001945 0.000016485 -0.000027007 10 6 0.000250934 0.000023783 0.000322669 11 7 -0.000110858 -0.000040135 -0.000230604 12 8 -0.000067565 -0.000038478 0.000052924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322669 RMS 0.000093851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417641 RMS 0.000076522 Search for a saddle point. Step number 25 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00971 0.00284 0.00492 0.05217 0.05269 Eigenvalues --- 0.05564 0.05854 0.05867 0.08758 0.12639 Eigenvalues --- 0.15922 0.15937 0.15987 0.16001 0.16035 Eigenvalues --- 0.16164 0.19490 0.20181 0.24885 0.25085 Eigenvalues --- 0.27636 0.27763 0.33455 0.33478 0.34046 Eigenvalues --- 0.34055 0.34338 0.34344 0.79208 1.19582 Eigenvectors required to have negative eigenvalues: R3 A19 D9 D8 D7 1 0.85239 -0.16456 0.15722 0.14991 0.14433 D18 D17 D16 A2 A4 1 -0.13267 -0.12454 -0.12125 -0.11483 -0.11401 RFO step: Lambda0=3.761583926D-12 Lambda=-2.98785651D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393273 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92826 -0.00002 0.00000 -0.00012 -0.00012 2.92814 R2 2.92743 0.00000 0.00000 0.00008 0.00008 2.92751 R3 3.67371 0.00009 0.00000 -0.00022 -0.00022 3.67349 R4 2.37639 -0.00008 0.00000 -0.00006 -0.00006 2.37633 R5 2.07304 -0.00001 0.00000 -0.00006 -0.00006 2.07299 R6 2.06782 0.00000 0.00000 0.00005 0.00005 2.06787 R7 2.08237 0.00000 0.00000 0.00003 0.00003 2.08240 R8 2.06793 0.00000 0.00000 -0.00003 -0.00003 2.06791 R9 2.07316 -0.00001 0.00000 0.00003 0.00003 2.07319 R10 2.08234 0.00000 0.00000 -0.00002 -0.00002 2.08232 R11 2.21608 0.00001 0.00000 0.00001 0.00001 2.21609 A1 1.95456 0.00000 0.00000 -0.00004 -0.00004 1.95452 A2 1.70309 0.00001 0.00000 0.00085 0.00085 1.70394 A3 2.04275 0.00000 0.00000 0.00008 0.00008 2.04284 A4 1.70815 -0.00003 0.00000 -0.00045 -0.00045 1.70770 A5 2.04330 0.00001 0.00000 -0.00008 -0.00008 2.04322 A6 1.94905 0.00000 0.00000 -0.00033 -0.00033 1.94872 A7 1.97956 -0.00001 0.00000 -0.00015 -0.00015 1.97942 A8 1.90445 0.00002 0.00000 -0.00026 -0.00026 1.90419 A9 1.88698 0.00000 0.00000 0.00037 0.00037 1.88736 A10 1.90488 0.00000 0.00000 0.00014 0.00014 1.90502 A11 1.90195 0.00000 0.00000 -0.00005 -0.00005 1.90190 A12 1.88370 -0.00001 0.00000 -0.00005 -0.00005 1.88365 A13 1.90463 0.00001 0.00000 0.00030 0.00030 1.90492 A14 1.97874 0.00000 0.00000 0.00003 0.00003 1.97878 A15 1.88777 0.00000 0.00000 -0.00029 -0.00029 1.88748 A16 1.90494 0.00000 0.00000 -0.00009 -0.00009 1.90484 A17 1.88340 0.00000 0.00000 0.00005 0.00005 1.88345 A18 1.90207 0.00000 0.00000 0.00001 0.00001 1.90207 A19 3.26343 0.00042 0.00000 0.00562 0.00562 3.26905 A20 3.32048 -0.00029 0.00000 -0.00394 -0.00394 3.31654 D1 0.88131 -0.00005 0.00000 0.00554 0.00554 0.88685 D2 3.00876 -0.00004 0.00000 0.00542 0.00542 3.01418 D3 -1.22994 -0.00004 0.00000 0.00543 0.00543 -1.22451 D4 -0.89359 -0.00002 0.00000 0.00566 0.00566 -0.88793 D5 1.23385 -0.00002 0.00000 0.00555 0.00555 1.23940 D6 -3.00484 -0.00002 0.00000 0.00556 0.00556 -2.99929 D7 -2.97212 -0.00003 0.00000 0.00546 0.00546 -2.96666 D8 -0.84468 -0.00002 0.00000 0.00534 0.00534 -0.83933 D9 1.19981 -0.00002 0.00000 0.00535 0.00535 1.20517 D10 -3.00685 0.00003 0.00000 0.00371 0.00371 -3.00314 D11 -0.87976 0.00003 0.00000 0.00383 0.00383 -0.87593 D12 1.23166 0.00003 0.00000 0.00365 0.00365 1.23531 D13 -1.23529 0.00003 0.00000 0.00445 0.00445 -1.23085 D14 0.89180 0.00003 0.00000 0.00456 0.00456 0.89636 D15 3.00322 0.00003 0.00000 0.00439 0.00439 3.00761 D16 0.84682 0.00001 0.00000 0.00372 0.00372 0.85054 D17 2.97391 0.00001 0.00000 0.00383 0.00383 2.97775 D18 -1.19785 0.00001 0.00000 0.00366 0.00366 -1.19419 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.012607 0.001800 NO RMS Displacement 0.003933 0.001200 NO Predicted change in Energy=-1.493926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106178 0.069162 0.005081 2 6 0 -0.066838 0.020092 1.553309 3 1 0 -0.355450 -0.954464 1.965989 4 1 0 0.942732 0.269409 1.893950 5 1 0 -0.754580 0.790120 1.938516 6 6 0 -1.453674 -0.448199 -0.557522 7 1 0 -1.381184 -0.527329 -1.646537 8 1 0 -1.753103 -1.419847 -0.145408 9 1 0 -2.231846 0.295827 -0.322807 10 6 0 0.951745 -1.526746 -0.330654 11 7 0 1.732463 -2.351738 -0.622383 12 8 0 0.393648 1.081993 -0.547780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549505 0.000000 3 H 2.226007 1.096978 0.000000 4 H 2.169824 1.094270 1.785590 0.000000 5 H 2.162955 1.101960 1.789869 1.775949 0.000000 6 C 1.549170 2.568699 2.798305 3.502490 2.872694 7 H 2.170088 3.502311 3.779540 4.309341 3.870517 8 H 2.225344 2.793305 2.574493 3.778901 3.197458 9 H 2.162718 2.878037 3.212892 3.872035 2.745946 10 C 1.943925 2.641881 2.703856 2.859216 3.664498 11 N 3.104041 3.687370 3.607136 3.718335 4.755508 12 O 1.257500 2.398803 3.320744 2.631317 2.754139 6 7 8 9 10 6 C 0.000000 7 H 1.094290 0.000000 8 H 1.097085 1.785581 0.000000 9 H 1.101915 1.775802 1.790028 0.000000 10 C 2.645897 2.858835 2.713291 3.668390 0.000000 11 N 3.712026 3.751288 3.639382 4.776515 1.172706 12 O 2.398787 2.635756 3.321091 2.749888 2.676590 11 12 11 N 0.000000 12 O 3.686258 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.545521 0.001743 -0.191227 2 6 0 -0.840011 1.290585 0.616937 3 1 0 -0.391223 1.289502 1.617911 4 1 0 -0.469887 2.155817 0.058539 5 1 0 -1.932940 1.392125 0.714468 6 6 0 -0.877453 -1.277841 0.616494 7 1 0 -0.522911 -2.153195 0.063750 8 1 0 -0.437489 -1.284573 1.621472 9 1 0 -1.973243 -1.353507 0.704461 10 6 0 1.382652 -0.022072 0.054588 11 7 0 2.553353 -0.007745 -0.012443 12 8 0 -0.857972 0.006695 -1.409281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8916145 2.4913780 2.3871994 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5206872935 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.25D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000099 0.000310 -0.001274 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993183714 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0089 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 -0.000088099 0.000143529 -0.000067919 2 6 0.000011272 -0.000044037 -0.000014253 3 1 -0.000081492 -0.000000500 -0.000003010 4 1 0.000010486 -0.000057820 0.000002201 5 1 0.000043331 0.000043889 0.000003199 6 6 0.000028406 -0.000077015 -0.000000725 7 1 0.000004571 -0.000021516 0.000004452 8 1 -0.000000934 0.000005767 0.000010758 9 1 0.000000249 0.000007041 -0.000014246 10 6 0.000236180 0.000038608 0.000242491 11 7 -0.000100528 -0.000044436 -0.000176019 12 8 -0.000063444 0.000006490 0.000013071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242491 RMS 0.000078207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301337 RMS 0.000061482 Search for a saddle point. Step number 26 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00844 0.00300 0.00556 0.05217 0.05268 Eigenvalues --- 0.05546 0.05856 0.05869 0.08708 0.12527 Eigenvalues --- 0.15444 0.15929 0.15965 0.15999 0.16032 Eigenvalues --- 0.16166 0.16327 0.20176 0.24865 0.25090 Eigenvalues --- 0.27631 0.27758 0.33455 0.33479 0.34045 Eigenvalues --- 0.34056 0.34338 0.34344 0.79174 1.19582 Eigenvectors required to have negative eigenvalues: R3 A19 D9 D8 D7 1 0.82229 -0.22316 0.18496 0.17864 0.17364 D18 D17 D16 A2 D6 1 -0.12939 -0.12143 -0.11843 -0.11629 0.10975 RFO step: Lambda0=1.649679856D-07 Lambda=-1.58573630D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217457 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92814 -0.00001 0.00000 -0.00023 -0.00023 2.92791 R2 2.92751 0.00000 0.00000 -0.00014 -0.00014 2.92737 R3 3.67349 0.00008 0.00000 0.00379 0.00379 3.67727 R4 2.37633 -0.00003 0.00000 -0.00032 -0.00032 2.37602 R5 2.07299 0.00000 0.00000 -0.00006 -0.00006 2.07293 R6 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 R7 2.08240 0.00001 0.00000 0.00005 0.00005 2.08245 R8 2.06791 0.00000 0.00000 -0.00004 -0.00004 2.06787 R9 2.07319 0.00000 0.00000 -0.00003 -0.00003 2.07316 R10 2.08232 0.00000 0.00000 0.00001 0.00001 2.08233 R11 2.21609 0.00001 0.00000 0.00005 0.00005 2.21615 A1 1.95452 -0.00002 0.00000 0.00028 0.00028 1.95479 A2 1.70394 0.00001 0.00000 0.00005 0.00005 1.70399 A3 2.04284 0.00002 0.00000 0.00042 0.00042 2.04325 A4 1.70770 -0.00003 0.00000 -0.00096 -0.00096 1.70674 A5 2.04322 0.00001 0.00000 0.00022 0.00022 2.04344 A6 1.94872 0.00000 0.00000 -0.00037 -0.00037 1.94835 A7 1.97942 0.00000 0.00000 -0.00015 -0.00015 1.97926 A8 1.90419 0.00001 0.00000 -0.00005 -0.00005 1.90414 A9 1.88736 0.00000 0.00000 0.00016 0.00016 1.88752 A10 1.90502 0.00000 0.00000 0.00009 0.00009 1.90511 A11 1.90190 0.00000 0.00000 -0.00001 -0.00001 1.90189 A12 1.88365 0.00000 0.00000 -0.00003 -0.00003 1.88362 A13 1.90492 0.00000 0.00000 0.00022 0.00022 1.90514 A14 1.97878 -0.00001 0.00000 -0.00011 -0.00011 1.97867 A15 1.88748 0.00000 0.00000 -0.00017 -0.00017 1.88731 A16 1.90484 0.00000 0.00000 -0.00003 -0.00003 1.90482 A17 1.88345 0.00000 0.00000 0.00006 0.00006 1.88351 A18 1.90207 0.00000 0.00000 0.00003 0.00003 1.90210 A19 3.26905 0.00030 0.00000 0.00319 0.00319 3.27223 A20 3.31654 -0.00026 0.00000 -0.00276 -0.00276 3.31378 D1 0.88685 -0.00006 0.00000 0.00168 0.00168 0.88853 D2 3.01418 -0.00006 0.00000 0.00165 0.00165 3.01583 D3 -1.22451 -0.00006 0.00000 0.00168 0.00168 -1.22283 D4 -0.88793 -0.00003 0.00000 0.00265 0.00265 -0.88528 D5 1.23940 -0.00003 0.00000 0.00263 0.00263 1.24203 D6 -2.99929 -0.00003 0.00000 0.00265 0.00265 -2.99663 D7 -2.96666 -0.00004 0.00000 0.00288 0.00288 -2.96378 D8 -0.83933 -0.00004 0.00000 0.00286 0.00286 -0.83647 D9 1.20517 -0.00004 0.00000 0.00288 0.00288 1.20805 D10 -3.00314 0.00002 0.00000 0.00274 0.00274 -3.00040 D11 -0.87593 0.00002 0.00000 0.00279 0.00279 -0.87314 D12 1.23531 0.00002 0.00000 0.00264 0.00264 1.23795 D13 -1.23085 0.00002 0.00000 0.00243 0.00243 -1.22842 D14 0.89636 0.00002 0.00000 0.00248 0.00248 0.89884 D15 3.00761 0.00002 0.00000 0.00233 0.00233 3.00994 D16 0.85054 0.00000 0.00000 0.00144 0.00144 0.85198 D17 2.97775 0.00000 0.00000 0.00150 0.00150 2.97925 D18 -1.19419 0.00000 0.00000 0.00135 0.00135 -1.19284 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.007863 0.001800 NO RMS Displacement 0.002174 0.001200 NO Predicted change in Energy=-7.103829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106300 0.069929 0.005859 2 6 0 -0.067168 0.020590 1.553960 3 1 0 -0.353622 -0.954760 1.966185 4 1 0 0.941776 0.272145 1.894817 5 1 0 -0.756746 0.788904 1.939376 6 6 0 -1.453177 -0.448091 -0.557419 7 1 0 -1.379504 -0.529596 -1.646160 8 1 0 -1.753433 -1.418733 -0.143577 9 1 0 -2.231283 0.296766 -0.325116 10 6 0 0.952214 -1.527906 -0.330451 11 7 0 1.731006 -2.353205 -0.626544 12 8 0 0.393973 1.082236 -0.547176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549381 0.000000 3 H 2.225765 1.096947 0.000000 4 H 2.169681 1.094272 1.785621 0.000000 5 H 2.162982 1.101984 1.789857 1.775951 0.000000 6 C 1.549098 2.568775 2.798984 3.502571 2.872135 7 H 2.170172 3.502242 3.779185 4.309252 3.870702 8 H 2.225195 2.792270 2.574071 3.778660 3.194642 9 H 2.162534 2.879339 3.215896 3.872597 2.746704 10 C 1.945928 2.643480 2.703376 2.862187 3.666097 11 N 3.105995 3.690925 3.608818 3.724595 4.758750 12 O 1.257333 2.398857 3.320427 2.630526 2.755565 6 7 8 9 10 6 C 0.000000 7 H 1.094270 0.000000 8 H 1.097071 1.785537 0.000000 9 H 1.101919 1.775826 1.790037 0.000000 10 C 2.646398 2.857381 2.714290 3.669348 0.000000 11 N 3.711233 3.747057 3.639754 4.776289 1.172734 12 O 2.398743 2.636472 3.321007 2.749226 2.677955 11 12 11 N 0.000000 12 O 3.687303 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.546453 0.001456 -0.191259 2 6 0 -0.843803 1.289614 0.616710 3 1 0 -0.392995 1.290493 1.616741 4 1 0 -0.477744 2.155782 0.057082 5 1 0 -1.936887 1.387560 0.716428 6 6 0 -0.874457 -1.278979 0.616580 7 1 0 -0.515461 -2.153297 0.065113 8 1 0 -0.436175 -1.283210 1.622291 9 1 0 -1.970093 -1.358908 0.702727 10 6 0 1.383700 -0.018416 0.055217 11 7 0 2.554398 -0.006126 -0.012743 12 8 0 -0.858168 0.005301 -1.409334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8913968 2.4896105 2.3855424 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.4892938182 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.25D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 0.000007 -0.000839 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993184977 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0089 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 -0.000113745 0.000193695 -0.000070603 2 6 0.000019920 -0.000041643 -0.000022680 3 1 -0.000087562 0.000007533 -0.000006132 4 1 0.000013465 -0.000068070 0.000000384 5 1 0.000050396 0.000049100 0.000003698 6 6 0.000037727 -0.000081076 0.000002827 7 1 0.000004187 -0.000011933 0.000005332 8 1 0.000003057 0.000002649 0.000001928 9 1 -0.000006680 0.000003929 -0.000006992 10 6 0.000252643 0.000004286 0.000202514 11 7 -0.000093446 -0.000047140 -0.000144244 12 8 -0.000079961 -0.000011329 0.000033968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252643 RMS 0.000079625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234989 RMS 0.000056009 Search for a saddle point. Step number 27 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00907 0.00306 0.00827 0.05217 0.05268 Eigenvalues --- 0.05430 0.05857 0.05870 0.08415 0.10534 Eigenvalues --- 0.13016 0.15928 0.15957 0.15998 0.16027 Eigenvalues --- 0.16055 0.16176 0.20175 0.24827 0.25091 Eigenvalues --- 0.27627 0.27755 0.33455 0.33479 0.34045 Eigenvalues --- 0.34056 0.34338 0.34344 0.79145 1.19581 Eigenvectors required to have negative eigenvalues: R3 D9 D8 D7 A19 1 0.82287 0.20352 0.19628 0.19326 -0.17679 D6 D10 D11 D5 D4 1 0.12893 0.12814 0.12651 0.12168 0.11866 RFO step: Lambda0=1.131138275D-07 Lambda=-2.48592547D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356229 RMS(Int)= 0.00001270 Iteration 2 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92791 -0.00002 0.00000 0.00000 0.00000 2.92790 R2 2.92737 -0.00001 0.00000 0.00022 0.00022 2.92759 R3 3.67727 0.00012 0.00000 -0.00255 -0.00255 3.67472 R4 2.37602 -0.00006 0.00000 0.00015 0.00015 2.37617 R5 2.07293 0.00000 0.00000 0.00002 0.00002 2.07295 R6 2.06787 0.00000 0.00000 0.00002 0.00002 2.06790 R7 2.08245 0.00000 0.00000 0.00000 0.00000 2.08245 R8 2.06787 0.00000 0.00000 -0.00003 -0.00003 2.06784 R9 2.07316 0.00000 0.00000 0.00006 0.00006 2.07323 R10 2.08233 0.00001 0.00000 -0.00002 -0.00002 2.08230 R11 2.21615 0.00001 0.00000 -0.00002 -0.00002 2.21613 A1 1.95479 0.00000 0.00000 -0.00020 -0.00020 1.95460 A2 1.70399 0.00000 0.00000 0.00110 0.00110 1.70508 A3 2.04325 0.00000 0.00000 -0.00001 -0.00001 2.04324 A4 1.70674 -0.00002 0.00000 -0.00023 -0.00023 1.70652 A5 2.04344 0.00001 0.00000 -0.00020 -0.00020 2.04324 A6 1.94835 0.00001 0.00000 -0.00027 -0.00027 1.94808 A7 1.97926 -0.00001 0.00000 -0.00015 -0.00015 1.97911 A8 1.90414 0.00001 0.00000 -0.00009 -0.00009 1.90405 A9 1.88752 0.00000 0.00000 0.00026 0.00026 1.88778 A10 1.90511 0.00000 0.00000 0.00004 0.00004 1.90515 A11 1.90189 0.00000 0.00000 0.00000 0.00000 1.90190 A12 1.88362 0.00000 0.00000 -0.00007 -0.00007 1.88355 A13 1.90514 0.00000 0.00000 0.00021 0.00021 1.90536 A14 1.97867 0.00000 0.00000 0.00010 0.00010 1.97877 A15 1.88731 0.00001 0.00000 -0.00028 -0.00028 1.88704 A16 1.90482 0.00000 0.00000 -0.00008 -0.00008 1.90474 A17 1.88351 0.00000 0.00000 0.00004 0.00004 1.88355 A18 1.90210 0.00000 0.00000 0.00000 0.00000 1.90210 A19 3.27223 0.00023 0.00000 0.00701 0.00701 3.27924 A20 3.31378 -0.00023 0.00000 -0.00505 -0.00505 3.30873 D1 0.88853 -0.00007 0.00000 0.00112 0.00112 0.88964 D2 3.01583 -0.00006 0.00000 0.00101 0.00101 3.01684 D3 -1.22283 -0.00006 0.00000 0.00103 0.00103 -1.22180 D4 -0.88528 -0.00004 0.00000 0.00093 0.00093 -0.88435 D5 1.24203 -0.00004 0.00000 0.00082 0.00082 1.24285 D6 -2.99663 -0.00004 0.00000 0.00084 0.00084 -2.99580 D7 -2.96378 -0.00005 0.00000 0.00053 0.00053 -2.96325 D8 -0.83647 -0.00004 0.00000 0.00042 0.00042 -0.83605 D9 1.20805 -0.00004 0.00000 0.00044 0.00044 1.20849 D10 -3.00040 0.00002 0.00000 0.00410 0.00410 -2.99631 D11 -0.87314 0.00001 0.00000 0.00422 0.00422 -0.86892 D12 1.23795 0.00002 0.00000 0.00409 0.00409 1.24204 D13 -1.22842 0.00000 0.00000 0.00516 0.00516 -1.22326 D14 0.89884 0.00000 0.00000 0.00528 0.00528 0.90412 D15 3.00994 0.00000 0.00000 0.00515 0.00515 3.01509 D16 0.85198 0.00000 0.00000 0.00460 0.00460 0.85659 D17 2.97925 0.00000 0.00000 0.00472 0.00472 2.98397 D18 -1.19284 0.00000 0.00000 0.00459 0.00459 -1.18825 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.015139 0.001800 NO RMS Displacement 0.003564 0.001200 NO Predicted change in Energy=-1.186405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105538 0.069426 0.006877 2 6 0 -0.067775 0.020910 1.555035 3 1 0 -0.353688 -0.954572 1.967348 4 1 0 0.940680 0.273523 1.896596 5 1 0 -0.758313 0.788739 1.939697 6 6 0 -1.452194 -0.448787 -0.557068 7 1 0 -1.376629 -0.535029 -1.645296 8 1 0 -1.755051 -1.417174 -0.139767 9 1 0 -2.229344 0.298458 -0.329339 10 6 0 0.952399 -1.527133 -0.329515 11 7 0 1.728366 -2.351818 -0.634555 12 8 0 0.394823 1.081735 -0.546259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549379 0.000000 3 H 2.225668 1.096957 0.000000 4 H 2.169624 1.094285 1.785669 0.000000 5 H 2.163173 1.101983 1.789866 1.775917 0.000000 6 C 1.549212 2.568698 2.799144 3.502577 2.871720 7 H 2.170417 3.502040 3.778044 4.309139 3.871285 8 H 2.225394 2.790581 2.572499 3.777856 3.191192 9 H 2.162418 2.881021 3.219153 3.873560 2.748242 10 C 1.944580 2.643619 2.703566 2.863228 3.665940 11 N 3.104362 3.694627 3.613467 3.730897 4.761664 12 O 1.257414 2.398913 3.320397 2.630344 2.756002 6 7 8 9 10 6 C 0.000000 7 H 1.094252 0.000000 8 H 1.097104 1.785497 0.000000 9 H 1.101907 1.775828 1.790052 0.000000 10 C 2.645123 2.853054 2.716317 3.668279 0.000000 11 N 3.707222 3.736752 3.640408 4.772902 1.172723 12 O 2.398767 2.638152 3.321406 2.747149 2.676576 11 12 11 N 0.000000 12 O 3.684484 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.545576 0.000921 -0.191343 2 6 0 -0.850525 1.287680 0.616017 3 1 0 -0.400772 1.290969 1.616530 4 1 0 -0.488226 2.155570 0.056584 5 1 0 -1.944183 1.380247 0.714570 6 6 0 -0.869417 -1.280948 0.616120 7 1 0 -0.501679 -2.153534 0.067713 8 1 0 -0.436714 -1.281267 1.624290 9 1 0 -1.964964 -1.367855 0.696260 10 6 0 1.382984 -0.011605 0.057434 11 7 0 2.553610 -0.003619 -0.012215 12 8 0 -0.855442 0.003115 -1.409976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8910222 2.4910243 2.3869710 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5123126788 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.25D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000084 0.000485 -0.001430 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993186339 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0089 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 -0.000091747 0.000112842 -0.000022895 2 6 0.000013729 -0.000026755 -0.000009501 3 1 -0.000086751 0.000010126 -0.000000575 4 1 0.000016125 -0.000070906 0.000003900 5 1 0.000052060 0.000050453 -0.000000067 6 6 0.000031694 -0.000069413 0.000001241 7 1 -0.000005465 0.000004294 -0.000001679 8 1 0.000015610 -0.000009361 -0.000013573 9 1 -0.000004850 -0.000008467 0.000008354 10 6 0.000200074 0.000037777 0.000113679 11 7 -0.000077271 -0.000049772 -0.000079707 12 8 -0.000063207 0.000019182 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200074 RMS 0.000057965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188412 RMS 0.000040022 Search for a saddle point. Step number 28 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00637 0.00316 0.00891 0.04064 0.05221 Eigenvalues --- 0.05269 0.05858 0.05866 0.06234 0.09001 Eigenvalues --- 0.12814 0.15928 0.15955 0.15997 0.16023 Eigenvalues --- 0.16044 0.16179 0.20172 0.24765 0.25089 Eigenvalues --- 0.27622 0.27751 0.33455 0.33479 0.34045 Eigenvalues --- 0.34055 0.34338 0.34344 0.79099 1.19580 Eigenvectors required to have negative eigenvalues: R3 D9 D8 D7 A19 1 0.75147 0.25197 0.24551 0.24373 -0.19816 D6 D5 D4 D11 D10 1 0.17841 0.17195 0.17017 0.14698 0.14607 RFO step: Lambda0=9.592161791D-08 Lambda=-1.60862927D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138611 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92790 -0.00001 0.00000 -0.00029 -0.00029 2.92761 R2 2.92759 0.00000 0.00000 -0.00021 -0.00021 2.92738 R3 3.67472 0.00008 0.00000 0.00518 0.00518 3.67990 R4 2.37617 -0.00001 0.00000 -0.00041 -0.00041 2.37575 R5 2.07295 0.00000 0.00000 -0.00006 -0.00006 2.07289 R6 2.06790 0.00000 0.00000 -0.00001 -0.00001 2.06789 R7 2.08245 0.00000 0.00000 0.00002 0.00002 2.08247 R8 2.06784 0.00000 0.00000 -0.00003 -0.00003 2.06781 R9 2.07323 0.00000 0.00000 -0.00006 -0.00006 2.07316 R10 2.08230 0.00000 0.00000 0.00002 0.00002 2.08232 R11 2.21613 0.00001 0.00000 0.00007 0.00007 2.21619 A1 1.95460 0.00000 0.00000 0.00062 0.00062 1.95522 A2 1.70508 0.00000 0.00000 -0.00045 -0.00045 1.70463 A3 2.04324 0.00000 0.00000 0.00044 0.00044 2.04368 A4 1.70652 -0.00002 0.00000 -0.00110 -0.00110 1.70542 A5 2.04324 0.00001 0.00000 0.00033 0.00033 2.04357 A6 1.94808 0.00001 0.00000 -0.00039 -0.00039 1.94769 A7 1.97911 0.00000 0.00000 -0.00021 -0.00021 1.97890 A8 1.90405 0.00001 0.00000 0.00020 0.00020 1.90425 A9 1.88778 -0.00001 0.00000 -0.00003 -0.00003 1.88774 A10 1.90515 0.00000 0.00000 0.00000 0.00000 1.90515 A11 1.90190 0.00000 0.00000 0.00004 0.00004 1.90193 A12 1.88355 0.00000 0.00000 0.00002 0.00002 1.88357 A13 1.90536 0.00001 0.00000 0.00022 0.00022 1.90557 A14 1.97877 -0.00001 0.00000 -0.00015 -0.00015 1.97863 A15 1.88704 0.00000 0.00000 -0.00012 -0.00012 1.88691 A16 1.90474 0.00000 0.00000 0.00002 0.00002 1.90476 A17 1.88355 0.00000 0.00000 0.00002 0.00002 1.88357 A18 1.90210 0.00000 0.00000 0.00001 0.00001 1.90211 A19 3.27924 0.00010 0.00000 0.00173 0.00173 3.28097 A20 3.30873 -0.00019 0.00000 -0.00213 -0.00213 3.30660 D1 0.88964 -0.00007 0.00000 -0.00211 -0.00211 0.88753 D2 3.01684 -0.00006 0.00000 -0.00211 -0.00211 3.01473 D3 -1.22180 -0.00006 0.00000 -0.00200 -0.00200 -1.22381 D4 -0.88435 -0.00004 0.00000 -0.00084 -0.00084 -0.88519 D5 1.24285 -0.00004 0.00000 -0.00084 -0.00084 1.24201 D6 -2.99580 -0.00004 0.00000 -0.00073 -0.00073 -2.99653 D7 -2.96325 -0.00005 0.00000 -0.00026 -0.00026 -2.96351 D8 -0.83605 -0.00005 0.00000 -0.00026 -0.00026 -0.83631 D9 1.20849 -0.00005 0.00000 -0.00015 -0.00014 1.20834 D10 -2.99631 0.00001 0.00000 0.00244 0.00244 -2.99387 D11 -0.86892 0.00000 0.00000 0.00253 0.00253 -0.86640 D12 1.24204 0.00000 0.00000 0.00236 0.00236 1.24440 D13 -1.22326 -0.00001 0.00000 0.00159 0.00159 -1.22167 D14 0.90412 -0.00001 0.00000 0.00168 0.00168 0.90580 D15 3.01509 -0.00001 0.00000 0.00151 0.00151 3.01660 D16 0.85659 -0.00001 0.00000 0.00053 0.00053 0.85712 D17 2.98397 -0.00001 0.00000 0.00062 0.00062 2.98459 D18 -1.18825 -0.00001 0.00000 0.00046 0.00046 -1.18780 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004861 0.001800 NO RMS Displacement 0.001386 0.001200 NO Predicted change in Energy=-7.563548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106279 0.070677 0.007558 2 6 0 -0.067986 0.021419 1.555525 3 1 0 -0.354483 -0.954101 1.967260 4 1 0 0.940709 0.273113 1.897043 5 1 0 -0.757926 0.789510 1.940767 6 6 0 -1.451978 -0.448907 -0.557107 7 1 0 -1.375409 -0.536681 -1.645127 8 1 0 -1.754738 -1.416797 -0.138668 9 1 0 -2.229657 0.298327 -0.331117 10 6 0 0.953299 -1.527975 -0.329574 11 7 0 1.728036 -2.352933 -0.637128 12 8 0 0.394146 1.082627 -0.545678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549224 0.000000 3 H 2.225356 1.096925 0.000000 4 H 2.169637 1.094282 1.785639 0.000000 5 H 2.163021 1.101994 1.789874 1.775933 0.000000 6 C 1.549102 2.569018 2.798597 3.502730 2.873110 7 H 2.170470 3.502143 3.777019 4.308961 3.872816 8 H 2.225168 2.789961 2.570940 3.776950 3.191468 9 H 2.162235 2.882519 3.219844 3.875121 2.751129 10 C 1.947319 2.645230 2.704638 2.863896 3.667898 11 N 3.107124 3.697427 3.616137 3.733366 4.764504 12 O 1.257194 2.398912 3.320175 2.630766 2.756010 6 7 8 9 10 6 C 0.000000 7 H 1.094237 0.000000 8 H 1.097071 1.785473 0.000000 9 H 1.101915 1.775838 1.790038 0.000000 10 C 2.646038 2.852407 2.717033 3.669686 0.000000 11 N 3.707318 3.734462 3.640677 4.773485 1.172758 12 O 2.398729 2.638611 3.321216 2.746908 2.678544 11 12 11 N 0.000000 12 O 3.686557 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.547041 0.000752 -0.191275 2 6 0 -0.852670 1.287170 0.616077 3 1 0 -0.403023 1.290342 1.616604 4 1 0 -0.490719 2.155405 0.056962 5 1 0 -1.946397 1.379159 0.714518 6 6 0 -0.867334 -1.281806 0.616298 7 1 0 -0.496788 -2.153536 0.068449 8 1 0 -0.435112 -1.280385 1.624636 9 1 0 -1.962670 -1.371859 0.695964 10 6 0 1.384316 -0.009346 0.057342 11 7 0 2.554953 -0.002612 -0.012843 12 8 0 -0.856698 0.002317 -1.409736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8906934 2.4887496 2.3846606 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.4699602217 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.26D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000139 -0.000505 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993187954 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0089 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 -0.000094608 0.000199997 -0.000059134 2 6 0.000015968 -0.000034069 -0.000025800 3 1 -0.000079778 0.000011205 0.000001090 4 1 0.000008539 -0.000065258 -0.000005662 5 1 0.000046475 0.000048670 0.000005169 6 6 0.000037641 -0.000058132 0.000019965 7 1 -0.000000084 0.000012713 0.000005297 8 1 0.000018492 -0.000013597 -0.000022334 9 1 -0.000016898 -0.000008008 0.000013579 10 6 0.000219686 -0.000030598 0.000097910 11 7 -0.000068789 -0.000050433 -0.000063472 12 8 -0.000086644 -0.000012490 0.000033394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219686 RMS 0.000065775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171211 RMS 0.000042237 Search for a saddle point. Step number 29 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01085 0.00317 0.01015 0.01615 0.05223 Eigenvalues --- 0.05269 0.05832 0.05860 0.05964 0.08907 Eigenvalues --- 0.12795 0.15928 0.15955 0.15997 0.16021 Eigenvalues --- 0.16040 0.16186 0.20170 0.24660 0.25083 Eigenvalues --- 0.27619 0.27749 0.33455 0.33479 0.34045 Eigenvalues --- 0.34054 0.34338 0.34344 0.79072 1.19579 Eigenvectors required to have negative eigenvalues: R3 D10 D11 D12 D9 1 0.86755 0.15640 0.15612 0.14694 0.14246 D8 D7 A4 A2 D1 1 0.13439 0.13388 -0.12043 -0.10954 -0.10434 RFO step: Lambda0=1.870752172D-06 Lambda=-6.08556179D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00618692 RMS(Int)= 0.00002909 Iteration 2 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92761 -0.00003 0.00000 0.00035 0.00035 2.92795 R2 2.92738 -0.00002 0.00000 0.00054 0.00054 2.92792 R3 3.67990 0.00015 0.00000 -0.00934 -0.00934 3.67056 R4 2.37575 -0.00006 0.00000 0.00073 0.00073 2.37648 R5 2.07289 0.00000 0.00000 0.00022 0.00022 2.07311 R6 2.06789 -0.00001 0.00000 -0.00002 -0.00002 2.06787 R7 2.08247 0.00001 0.00000 -0.00011 -0.00011 2.08235 R8 2.06781 -0.00001 0.00000 -0.00001 -0.00001 2.06780 R9 2.07316 0.00000 0.00000 0.00011 0.00011 2.07327 R10 2.08232 0.00001 0.00000 -0.00003 -0.00003 2.08229 R11 2.21619 0.00001 0.00000 -0.00010 -0.00010 2.21609 A1 1.95522 0.00000 0.00000 -0.00057 -0.00057 1.95465 A2 1.70463 -0.00002 0.00000 0.00153 0.00153 1.70616 A3 2.04368 0.00000 0.00000 -0.00048 -0.00048 2.04319 A4 1.70542 -0.00001 0.00000 0.00075 0.00075 1.70617 A5 2.04357 0.00001 0.00000 -0.00059 -0.00059 2.04298 A6 1.94769 0.00002 0.00000 0.00009 0.00009 1.94778 A7 1.97890 0.00000 0.00000 -0.00001 -0.00001 1.97889 A8 1.90425 0.00000 0.00000 0.00041 0.00041 1.90466 A9 1.88774 0.00000 0.00000 -0.00019 -0.00019 1.88756 A10 1.90515 0.00000 0.00000 -0.00025 -0.00025 1.90490 A11 1.90193 0.00000 0.00000 0.00011 0.00011 1.90204 A12 1.88357 0.00000 0.00000 -0.00008 -0.00008 1.88349 A13 1.90557 -0.00001 0.00000 -0.00008 -0.00008 1.90549 A14 1.97863 0.00000 0.00000 0.00029 0.00029 1.97892 A15 1.88691 0.00001 0.00000 -0.00010 -0.00010 1.88681 A16 1.90476 0.00000 0.00000 -0.00004 -0.00004 1.90472 A17 1.88357 0.00000 0.00000 -0.00005 -0.00005 1.88352 A18 1.90211 0.00000 0.00000 -0.00003 -0.00003 1.90208 A19 3.28097 0.00007 0.00000 0.00825 0.00825 3.28922 A20 3.30660 -0.00017 0.00000 -0.00557 -0.00557 3.30103 D1 0.88753 -0.00006 0.00000 -0.00993 -0.00993 0.87760 D2 3.01473 -0.00006 0.00000 -0.00996 -0.00996 3.00477 D3 -1.22381 -0.00006 0.00000 -0.00993 -0.00993 -1.23374 D4 -0.88519 -0.00004 0.00000 -0.01131 -0.01130 -0.89650 D5 1.24201 -0.00003 0.00000 -0.01133 -0.01133 1.23068 D6 -2.99653 -0.00003 0.00000 -0.01131 -0.01131 -3.00783 D7 -2.96351 -0.00005 0.00000 -0.01221 -0.01221 -2.97572 D8 -0.83631 -0.00004 0.00000 -0.01224 -0.01224 -0.84855 D9 1.20834 -0.00005 0.00000 -0.01222 -0.01222 1.19613 D10 -2.99387 0.00001 0.00000 0.00205 0.00205 -2.99182 D11 -0.86640 0.00000 0.00000 0.00213 0.00213 -0.86426 D12 1.24440 0.00000 0.00000 0.00221 0.00221 1.24661 D13 -1.22167 -0.00003 0.00000 0.00394 0.00394 -1.21773 D14 0.90580 -0.00004 0.00000 0.00402 0.00402 0.90982 D15 3.01660 -0.00003 0.00000 0.00410 0.00410 3.02070 D16 0.85712 0.00000 0.00000 0.00428 0.00428 0.86141 D17 2.98459 -0.00001 0.00000 0.00437 0.00437 2.98896 D18 -1.18780 0.00000 0.00000 0.00445 0.00445 -1.18335 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.020291 0.001800 NO RMS Displacement 0.006194 0.001200 NO Predicted change in Energy=-2.107233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105437 0.069199 0.008237 2 6 0 -0.068827 0.021598 1.556480 3 1 0 -0.365220 -0.950633 1.969299 4 1 0 0.941883 0.263769 1.898884 5 1 0 -0.751516 0.796930 1.939958 6 6 0 -1.450985 -0.451406 -0.556622 7 1 0 -1.373025 -0.542530 -1.644264 8 1 0 -1.755169 -1.417835 -0.135692 9 1 0 -2.228382 0.297110 -0.333999 10 6 0 0.953934 -1.523735 -0.328107 11 7 0 1.726989 -2.346519 -0.645354 12 8 0 0.393489 1.082329 -0.545066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549407 0.000000 3 H 2.225604 1.097043 0.000000 4 H 2.170089 1.094269 1.785567 0.000000 5 H 2.162997 1.101934 1.789990 1.775824 0.000000 6 C 1.549386 2.568909 2.794350 3.502400 2.877588 7 H 2.170657 3.501990 3.773600 4.308459 3.876477 8 H 2.225669 2.789115 2.565389 3.773776 3.197003 9 H 2.162398 2.883312 3.214563 3.877816 2.757142 10 C 1.942378 2.643059 2.710477 2.855662 3.665810 11 N 3.101719 3.698784 3.627981 3.728691 4.765301 12 O 1.257578 2.399038 3.321236 2.635085 2.750970 6 7 8 9 10 6 C 0.000000 7 H 1.094233 0.000000 8 H 1.097130 1.785492 0.000000 9 H 1.101900 1.775789 1.790053 0.000000 10 C 2.643055 2.847765 2.717991 3.666421 0.000000 11 N 3.701195 3.723209 3.639730 4.767669 1.172704 12 O 2.398867 2.639882 3.321918 2.745055 2.674461 11 12 11 N 0.000000 12 O 3.680391 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.544447 0.000199 -0.191341 2 6 0 -0.858906 1.285227 0.615183 3 1 0 -0.421303 1.285873 1.621168 4 1 0 -0.489748 2.154670 0.062722 5 1 0 -1.953638 1.377633 0.700520 6 6 0 -0.862437 -1.283679 0.615588 7 1 0 -0.484231 -2.153778 0.070395 8 1 0 -0.435964 -1.279469 1.626427 9 1 0 -1.957701 -1.379483 0.689087 10 6 0 1.381575 -0.002399 0.060184 11 7 0 2.552068 -0.000543 -0.011756 12 8 0 -0.852076 0.000284 -1.410713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8900274 2.4937057 2.3894297 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5512594024 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.26D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000007 0.000848 -0.001267 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993189796 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0089 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 -0.000029167 -0.000006489 -0.000007121 2 6 0.000008410 0.000005581 -0.000002699 3 1 -0.000023877 0.000000831 0.000001186 4 1 0.000006430 -0.000015092 0.000011099 5 1 0.000010954 0.000013002 -0.000002030 6 6 -0.000003056 -0.000002383 0.000009592 7 1 -0.000017682 0.000023793 -0.000010221 8 1 0.000030194 -0.000024078 -0.000034701 9 1 -0.000006401 -0.000022703 0.000026408 10 6 0.000090242 0.000064303 0.000003870 11 7 -0.000047164 -0.000050646 0.000007296 12 8 -0.000018883 0.000013883 -0.000002677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090242 RMS 0.000026375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111787 RMS 0.000024215 Search for a saddle point. Step number 30 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00948 0.00248 0.00339 0.01592 0.05223 Eigenvalues --- 0.05269 0.05810 0.05860 0.05938 0.08884 Eigenvalues --- 0.12776 0.15928 0.15955 0.15997 0.16020 Eigenvalues --- 0.16038 0.16191 0.20166 0.24615 0.25072 Eigenvalues --- 0.27614 0.27746 0.33455 0.33480 0.34045 Eigenvalues --- 0.34053 0.34337 0.34344 0.79030 1.19579 Eigenvectors required to have negative eigenvalues: R3 D9 D8 D7 D18 1 0.86760 0.13878 0.12925 0.12882 -0.12726 D11 D10 A4 D16 D17 1 0.12706 0.12627 -0.12425 -0.11805 -0.11727 RFO step: Lambda0=7.693488777D-08 Lambda=-2.59896571D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492783 RMS(Int)= 0.00001755 Iteration 2 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92795 0.00000 0.00000 0.00005 0.00005 2.92800 R2 2.92792 0.00001 0.00000 -0.00002 -0.00002 2.92789 R3 3.67056 0.00002 0.00000 -0.00171 -0.00171 3.66885 R4 2.37648 0.00000 0.00000 0.00010 0.00010 2.37658 R5 2.07311 0.00000 0.00000 0.00010 0.00010 2.07321 R6 2.06787 0.00001 0.00000 -0.00003 -0.00003 2.06783 R7 2.08235 0.00000 0.00000 -0.00004 -0.00004 2.08231 R8 2.06780 0.00001 0.00000 0.00005 0.00005 2.06785 R9 2.07327 0.00000 0.00000 -0.00007 -0.00007 2.07321 R10 2.08229 0.00000 0.00000 0.00007 0.00007 2.08236 R11 2.21609 0.00000 0.00000 -0.00002 -0.00002 2.21607 A1 1.95465 0.00001 0.00000 -0.00040 -0.00040 1.95424 A2 1.70616 -0.00001 0.00000 -0.00003 -0.00003 1.70612 A3 2.04319 -0.00001 0.00000 -0.00031 -0.00031 2.04288 A4 1.70617 -0.00001 0.00000 0.00068 0.00068 1.70685 A5 2.04298 0.00000 0.00000 -0.00007 -0.00007 2.04291 A6 1.94778 0.00002 0.00000 0.00043 0.00043 1.94821 A7 1.97889 0.00000 0.00000 0.00006 0.00006 1.97895 A8 1.90466 0.00002 0.00000 0.00028 0.00028 1.90494 A9 1.88756 -0.00001 0.00000 -0.00028 -0.00028 1.88727 A10 1.90490 0.00000 0.00000 -0.00012 -0.00012 1.90478 A11 1.90204 0.00000 0.00000 0.00004 0.00004 1.90208 A12 1.88349 0.00000 0.00000 0.00002 0.00002 1.88351 A13 1.90549 0.00001 0.00000 -0.00062 -0.00062 1.90487 A14 1.97892 -0.00001 0.00000 0.00003 0.00003 1.97895 A15 1.88681 0.00001 0.00000 0.00051 0.00051 1.88732 A16 1.90472 -0.00001 0.00000 0.00017 0.00017 1.90489 A17 1.88352 -0.00001 0.00000 -0.00006 -0.00006 1.88346 A18 1.90208 0.00001 0.00000 -0.00002 -0.00002 1.90205 A19 3.28922 -0.00008 0.00000 0.00013 0.00013 3.28935 A20 3.30103 -0.00011 0.00000 -0.00005 -0.00005 3.30098 D1 0.87760 -0.00002 0.00000 -0.00494 -0.00494 0.87266 D2 3.00477 -0.00002 0.00000 -0.00486 -0.00486 2.99991 D3 -1.23374 -0.00002 0.00000 -0.00483 -0.00483 -1.23857 D4 -0.89650 -0.00001 0.00000 -0.00559 -0.00559 -0.90208 D5 1.23068 0.00000 0.00000 -0.00550 -0.00550 1.22517 D6 -3.00783 0.00000 0.00000 -0.00547 -0.00547 -3.01331 D7 -2.97572 -0.00002 0.00000 -0.00594 -0.00594 -2.98166 D8 -0.84855 -0.00001 0.00000 -0.00586 -0.00586 -0.85441 D9 1.19613 -0.00002 0.00000 -0.00583 -0.00583 1.19030 D10 -2.99182 -0.00002 0.00000 -0.00940 -0.00940 -3.00121 D11 -0.86426 -0.00002 0.00000 -0.00961 -0.00961 -0.87387 D12 1.24661 -0.00002 0.00000 -0.00926 -0.00926 1.23735 D13 -1.21773 -0.00003 0.00000 -0.00922 -0.00922 -1.22695 D14 0.90982 -0.00004 0.00000 -0.00944 -0.00944 0.90039 D15 3.02070 -0.00003 0.00000 -0.00909 -0.00909 3.01161 D16 0.86141 -0.00001 0.00000 -0.00829 -0.00829 0.85312 D17 2.98896 -0.00002 0.00000 -0.00850 -0.00850 2.98046 D18 -1.18335 -0.00001 0.00000 -0.00816 -0.00816 -1.19151 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.013941 0.001800 NO RMS Displacement 0.004928 0.001200 NO Predicted change in Energy=-1.261012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105170 0.068544 0.007525 2 6 0 -0.069043 0.022445 1.555850 3 1 0 -0.370699 -0.947756 1.969769 4 1 0 0.942770 0.259629 1.898433 5 1 0 -0.747774 0.801829 1.938075 6 6 0 -1.450958 -0.452162 -0.556641 7 1 0 -1.375605 -0.535184 -1.645141 8 1 0 -1.750773 -1.422510 -0.141733 9 1 0 -2.230264 0.292173 -0.326622 10 6 0 0.954189 -1.523738 -0.326721 11 7 0 1.727609 -2.346617 -0.642788 12 8 0 0.393452 1.081627 -0.546253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549432 0.000000 3 H 2.225707 1.097094 0.000000 4 H 2.170305 1.094251 1.785517 0.000000 5 H 2.162792 1.101912 1.790038 1.775807 0.000000 6 C 1.549375 2.568571 2.792010 3.501995 2.879334 7 H 2.170207 3.502056 3.774603 4.308539 3.875720 8 H 2.225653 2.792472 2.566795 3.774526 3.206133 9 H 2.162796 2.878772 3.204500 3.875574 2.754338 10 C 1.941474 2.642302 2.713107 2.851638 3.665274 11 N 3.100804 3.697894 3.631138 3.723747 4.764565 12 O 1.257630 2.398876 3.321550 2.637029 2.748194 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 H 1.097094 1.785591 0.000000 9 H 1.101935 1.775797 1.790037 0.000000 10 C 2.643080 2.853666 2.713170 3.665825 0.000000 11 N 3.701306 3.730407 3.633755 4.767382 1.172692 12 O 2.398847 2.636513 3.321453 2.748702 2.674051 11 12 11 N 0.000000 12 O 3.679966 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.543851 0.000222 -0.191409 2 6 0 -0.858009 1.285225 0.615320 3 1 0 -0.425163 1.283226 1.623415 4 1 0 -0.483659 2.154375 0.065934 5 1 0 -1.952842 1.380698 0.695550 6 6 0 -0.863329 -1.283341 0.615414 7 1 0 -0.493741 -2.154152 0.065418 8 1 0 -0.429459 -1.283566 1.623070 9 1 0 -1.958541 -1.373633 0.696771 10 6 0 1.381249 -0.002921 0.060197 11 7 0 2.551738 -0.001233 -0.011635 12 8 0 -0.851890 0.000822 -1.410730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8906799 2.4942701 2.3901099 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5666232003 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.25D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 -0.000011 0.000308 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993190946 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0089 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 -0.000087002 -0.000022808 0.000059275 2 6 0.000025830 -0.000018612 0.000020631 3 1 0.000002044 -0.000005745 0.000001480 4 1 0.000006850 0.000003279 0.000019885 5 1 -0.000003014 -0.000005159 -0.000008090 6 6 -0.000015740 -0.000017426 -0.000019255 7 1 -0.000013906 -0.000014743 -0.000013619 8 1 0.000002625 -0.000003777 -0.000002228 9 1 0.000013962 -0.000009282 -0.000002274 10 6 0.000079188 0.000105944 -0.000039392 11 7 -0.000049433 -0.000050646 0.000013730 12 8 0.000038598 0.000038976 -0.000030144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105944 RMS 0.000034812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111371 RMS 0.000025941 Search for a saddle point. Step number 31 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00976 0.00279 0.00327 0.01553 0.05224 Eigenvalues --- 0.05269 0.05808 0.05860 0.05949 0.08881 Eigenvalues --- 0.12777 0.15928 0.15954 0.15997 0.16020 Eigenvalues --- 0.16038 0.16198 0.20165 0.24586 0.25074 Eigenvalues --- 0.27614 0.27745 0.33455 0.33480 0.34045 Eigenvalues --- 0.34053 0.34337 0.34345 0.79026 1.19579 Eigenvectors required to have negative eigenvalues: R3 D9 D18 D10 D11 1 0.86980 0.12968 -0.12686 0.12544 0.12458 D1 A4 D2 D8 D7 1 -0.12450 -0.12450 -0.12272 0.12051 0.11872 RFO step: Lambda0=3.921036067D-09 Lambda=-1.89778749D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060890 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92800 0.00003 0.00000 0.00015 0.00015 2.92815 R2 2.92789 0.00004 0.00000 0.00018 0.00018 2.92807 R3 3.66885 -0.00002 0.00000 -0.00079 -0.00079 3.66807 R4 2.37658 0.00006 0.00000 0.00013 0.00013 2.37670 R5 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 R6 2.06783 0.00001 0.00000 0.00004 0.00004 2.06788 R7 2.08231 0.00000 0.00000 -0.00001 -0.00001 2.08230 R8 2.06785 0.00001 0.00000 0.00004 0.00004 2.06789 R9 2.07321 0.00000 0.00000 0.00001 0.00001 2.07322 R10 2.08236 -0.00002 0.00000 -0.00005 -0.00005 2.08230 R11 2.21607 0.00000 0.00000 -0.00001 -0.00001 2.21606 A1 1.95424 0.00002 0.00000 0.00014 0.00014 1.95438 A2 1.70612 0.00000 0.00000 0.00007 0.00007 1.70619 A3 2.04288 -0.00001 0.00000 0.00002 0.00002 2.04290 A4 1.70685 -0.00002 0.00000 -0.00018 -0.00018 1.70667 A5 2.04291 0.00000 0.00000 0.00002 0.00002 2.04293 A6 1.94821 0.00000 0.00000 -0.00012 -0.00012 1.94810 A7 1.97895 0.00000 0.00000 0.00001 0.00001 1.97896 A8 1.90494 0.00003 0.00000 0.00019 0.00019 1.90513 A9 1.88727 -0.00002 0.00000 -0.00013 -0.00013 1.88714 A10 1.90478 -0.00001 0.00000 -0.00003 -0.00003 1.90475 A11 1.90208 0.00000 0.00000 -0.00002 -0.00002 1.90206 A12 1.88351 0.00000 0.00000 -0.00002 -0.00002 1.88349 A13 1.90487 0.00003 0.00000 0.00023 0.00023 1.90510 A14 1.97895 0.00000 0.00000 -0.00002 -0.00002 1.97893 A15 1.88732 -0.00001 0.00000 -0.00011 -0.00011 1.88722 A16 1.90489 -0.00001 0.00000 -0.00011 -0.00011 1.90477 A17 1.88346 0.00000 0.00000 -0.00001 -0.00001 1.88345 A18 1.90205 0.00001 0.00000 0.00002 0.00002 1.90207 A19 3.28935 -0.00009 0.00000 -0.00013 -0.00013 3.28923 A20 3.30098 -0.00011 0.00000 -0.00062 -0.00062 3.30036 D1 0.87266 -0.00002 0.00000 -0.00049 -0.00049 0.87217 D2 2.99991 -0.00001 0.00000 -0.00038 -0.00038 2.99953 D3 -1.23857 -0.00001 0.00000 -0.00038 -0.00038 -1.23895 D4 -0.90208 0.00000 0.00000 -0.00035 -0.00035 -0.90243 D5 1.22517 0.00001 0.00000 -0.00024 -0.00024 1.22493 D6 -3.01331 0.00001 0.00000 -0.00024 -0.00024 -3.01355 D7 -2.98166 0.00000 0.00000 -0.00026 -0.00026 -2.98192 D8 -0.85441 0.00001 0.00000 -0.00016 -0.00016 -0.85456 D9 1.19030 0.00001 0.00000 -0.00015 -0.00015 1.19015 D10 -3.00121 0.00001 0.00000 0.00127 0.00127 -2.99994 D11 -0.87387 0.00001 0.00000 0.00128 0.00128 -0.87259 D12 1.23735 0.00001 0.00000 0.00121 0.00121 1.23856 D13 -1.22695 0.00001 0.00000 0.00130 0.00130 -1.22566 D14 0.90039 0.00001 0.00000 0.00131 0.00131 0.90169 D15 3.01161 0.00001 0.00000 0.00124 0.00124 3.01284 D16 0.85312 -0.00001 0.00000 0.00105 0.00105 0.85417 D17 2.98046 -0.00001 0.00000 0.00106 0.00106 2.98152 D18 -1.19151 -0.00001 0.00000 0.00099 0.00099 -1.19052 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002355 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-9.292889D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105180 0.068643 0.007644 2 6 0 -0.068931 0.022343 1.556039 3 1 0 -0.370792 -0.947833 1.969876 4 1 0 0.942903 0.259322 1.898771 5 1 0 -0.747552 0.801807 1.938279 6 6 0 -1.450898 -0.452302 -0.556727 7 1 0 -1.375278 -0.536431 -1.645143 8 1 0 -1.751126 -1.422202 -0.141047 9 1 0 -2.230054 0.292445 -0.327668 10 6 0 0.954075 -1.523130 -0.326942 11 7 0 1.727156 -2.346233 -0.643239 12 8 0 0.393410 1.081850 -0.546090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549511 0.000000 3 H 2.225786 1.097097 0.000000 4 H 2.170529 1.094273 1.785518 0.000000 5 H 2.162757 1.101906 1.790024 1.775807 0.000000 6 C 1.549470 2.568833 2.792114 3.502308 2.879677 7 H 2.170477 3.502333 3.774467 4.308887 3.876316 8 H 2.225728 2.792238 2.566387 3.774410 3.205771 9 H 2.162779 2.879542 3.205285 3.876311 2.755318 10 C 1.941059 2.642091 2.713228 2.851500 3.664981 11 N 3.100441 3.697690 3.631154 3.723679 4.764302 12 O 1.257696 2.399012 3.321701 2.637392 2.748145 6 7 8 9 10 6 C 0.000000 7 H 1.094279 0.000000 8 H 1.097101 1.785541 0.000000 9 H 1.101907 1.775786 1.790031 0.000000 10 C 2.642606 2.852562 2.713458 3.665377 0.000000 11 N 3.700607 3.728846 3.633797 4.766730 1.172689 12 O 2.399001 2.637234 3.321651 2.748350 2.673628 11 12 11 N 0.000000 12 O 3.679684 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.543812 0.000202 -0.191376 2 6 0 -0.858219 1.285192 0.615429 3 1 0 -0.425576 1.283150 1.623614 4 1 0 -0.483964 2.154554 0.066271 5 1 0 -1.953081 1.380414 0.695469 6 6 0 -0.862686 -1.283637 0.615428 7 1 0 -0.491820 -2.154326 0.066061 8 1 0 -0.429669 -1.283234 1.623460 9 1 0 -1.957858 -1.374900 0.695856 10 6 0 1.380907 -0.002590 0.059932 11 7 0 2.551412 -0.000955 -0.011593 12 8 0 -0.851882 0.000752 -1.410758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8899999 2.4948100 2.3905132 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5700129134 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.25D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000007 -0.000109 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993191060 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0089 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 -0.000007300 -0.000047902 -0.000000428 2 6 -0.000007346 0.000000034 -0.000004242 3 1 0.000002365 -0.000007655 -0.000000833 4 1 -0.000003630 0.000002905 -0.000003217 5 1 -0.000004305 -0.000004029 0.000003392 6 6 -0.000004381 0.000004321 0.000008433 7 1 0.000001915 0.000001235 0.000003364 8 1 0.000004466 -0.000004250 -0.000000563 9 1 -0.000005211 -0.000003765 0.000002193 10 6 0.000080280 0.000086024 -0.000025265 11 7 -0.000047768 -0.000042880 0.000011532 12 8 -0.000009086 0.000015962 0.000005635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086024 RMS 0.000024653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102960 RMS 0.000019187 Search for a saddle point. Step number 32 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01033 0.00246 0.00367 0.01535 0.05224 Eigenvalues --- 0.05269 0.05816 0.05860 0.06032 0.08883 Eigenvalues --- 0.12769 0.15930 0.15956 0.15996 0.16018 Eigenvalues --- 0.16037 0.16225 0.20158 0.23979 0.25100 Eigenvalues --- 0.27635 0.27745 0.33455 0.33485 0.34045 Eigenvalues --- 0.34054 0.34337 0.34347 0.79008 1.19579 Eigenvectors required to have negative eigenvalues: R3 D18 D17 D16 D9 1 0.86553 -0.14756 -0.13817 -0.13787 0.13457 D8 D1 A4 D7 D2 1 0.12500 -0.12352 -0.12307 0.12212 -0.12065 RFO step: Lambda0=3.736911981D-09 Lambda=-1.77939599D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087050 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92815 -0.00001 0.00000 -0.00012 -0.00012 2.92803 R2 2.92807 0.00000 0.00000 -0.00005 -0.00005 2.92802 R3 3.66807 -0.00001 0.00000 0.00098 0.00098 3.66905 R4 2.37670 0.00001 0.00000 -0.00006 -0.00006 2.37664 R5 2.07321 0.00000 0.00000 -0.00001 -0.00001 2.07320 R6 2.06788 0.00000 0.00000 -0.00002 -0.00002 2.06785 R7 2.08230 0.00000 0.00000 0.00002 0.00002 2.08232 R8 2.06789 0.00000 0.00000 -0.00003 -0.00003 2.06786 R9 2.07322 0.00000 0.00000 0.00000 0.00000 2.07323 R10 2.08230 0.00000 0.00000 0.00001 0.00001 2.08231 R11 2.21606 0.00000 0.00000 0.00001 0.00001 2.21607 A1 1.95438 -0.00001 0.00000 -0.00001 -0.00001 1.95437 A2 1.70619 0.00000 0.00000 -0.00002 -0.00002 1.70616 A3 2.04290 0.00000 0.00000 0.00007 0.00007 2.04296 A4 1.70667 0.00000 0.00000 -0.00031 -0.00031 1.70636 A5 2.04293 0.00001 0.00000 0.00009 0.00009 2.04302 A6 1.94810 0.00000 0.00000 0.00010 0.00010 1.94820 A7 1.97896 0.00000 0.00000 -0.00003 -0.00003 1.97894 A8 1.90513 0.00000 0.00000 -0.00001 -0.00001 1.90512 A9 1.88714 0.00000 0.00000 0.00000 0.00000 1.88714 A10 1.90475 0.00000 0.00000 0.00005 0.00005 1.90480 A11 1.90206 0.00000 0.00000 0.00001 0.00001 1.90207 A12 1.88349 0.00000 0.00000 -0.00002 -0.00002 1.88348 A13 1.90510 0.00000 0.00000 0.00007 0.00007 1.90517 A14 1.97893 0.00000 0.00000 -0.00008 -0.00008 1.97885 A15 1.88722 0.00000 0.00000 -0.00001 -0.00001 1.88720 A16 1.90477 0.00000 0.00000 -0.00004 -0.00004 1.90473 A17 1.88345 0.00000 0.00000 0.00004 0.00004 1.88349 A18 1.90207 0.00000 0.00000 0.00003 0.00003 1.90210 A19 3.28923 -0.00008 0.00000 -0.00024 -0.00024 3.28899 A20 3.30036 -0.00010 0.00000 -0.00162 -0.00162 3.29874 D1 0.87217 0.00000 0.00000 -0.00045 -0.00045 0.87172 D2 2.99953 0.00000 0.00000 -0.00041 -0.00041 2.99912 D3 -1.23895 0.00000 0.00000 -0.00044 -0.00044 -1.23939 D4 -0.90243 0.00000 0.00000 -0.00009 -0.00009 -0.90253 D5 1.22493 0.00000 0.00000 -0.00006 -0.00006 1.22488 D6 -3.01355 0.00000 0.00000 -0.00008 -0.00008 -3.01363 D7 -2.98192 0.00000 0.00000 -0.00023 -0.00023 -2.98216 D8 -0.85456 0.00000 0.00000 -0.00020 -0.00020 -0.85476 D9 1.19015 0.00000 0.00000 -0.00022 -0.00022 1.18992 D10 -2.99994 0.00000 0.00000 0.00200 0.00200 -2.99794 D11 -0.87259 0.00000 0.00000 0.00194 0.00194 -0.87065 D12 1.23856 0.00000 0.00000 0.00193 0.00193 1.24049 D13 -1.22566 0.00000 0.00000 0.00183 0.00183 -1.22382 D14 0.90169 0.00000 0.00000 0.00177 0.00177 0.90347 D15 3.01284 0.00000 0.00000 0.00176 0.00176 3.01460 D16 0.85417 0.00001 0.00000 0.00179 0.00179 0.85596 D17 2.98152 0.00000 0.00000 0.00174 0.00174 2.98325 D18 -1.19052 0.00001 0.00000 0.00172 0.00172 -1.18880 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002994 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-8.710134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105284 0.069101 0.007834 2 6 0 -0.068978 0.022302 1.556147 3 1 0 -0.370782 -0.948026 1.969651 4 1 0 0.942843 0.259253 1.898903 5 1 0 -0.747634 0.801612 1.938663 6 6 0 -1.450739 -0.452316 -0.556654 7 1 0 -1.374515 -0.538015 -1.644889 8 1 0 -1.751361 -1.421591 -0.139799 9 1 0 -2.229876 0.292908 -0.329065 10 6 0 0.954469 -1.522845 -0.327351 11 7 0 1.726619 -2.346674 -0.644048 12 8 0 0.392974 1.082570 -0.545640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549446 0.000000 3 H 2.225705 1.097091 0.000000 4 H 2.170454 1.094262 1.785536 0.000000 5 H 2.162703 1.101914 1.790031 1.775794 0.000000 6 C 1.549443 2.568746 2.791819 3.502189 2.879808 7 H 2.170491 3.502144 3.773657 4.308625 3.876780 8 H 2.225653 2.791321 2.565159 3.773630 3.204700 9 H 2.162749 2.880405 3.206282 3.876999 2.756521 10 C 1.941576 2.642440 2.713471 2.851704 3.665388 11 N 3.101095 3.698253 3.631353 3.724481 4.764874 12 O 1.257662 2.398975 3.321647 2.637423 2.748033 6 7 8 9 10 6 C 0.000000 7 H 1.094262 0.000000 8 H 1.097104 1.785501 0.000000 9 H 1.101911 1.775800 1.790057 0.000000 10 C 2.642658 2.851309 2.714212 3.665653 0.000000 11 N 3.700248 3.726924 3.634060 4.766598 1.172692 12 O 2.399015 2.637927 3.321702 2.747692 2.674157 11 12 11 N 0.000000 12 O 3.680763 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.544149 0.000158 -0.191373 2 6 0 -0.858692 1.284836 0.615749 3 1 0 -0.425654 1.282742 1.623758 4 1 0 -0.484991 2.154416 0.066580 5 1 0 -1.953566 1.379645 0.696232 6 6 0 -0.861653 -1.283908 0.615559 7 1 0 -0.488906 -2.154207 0.066879 8 1 0 -0.429464 -1.282415 1.623947 9 1 0 -1.956752 -1.376875 0.695090 10 6 0 1.381197 -0.001854 0.059140 11 7 0 2.551741 -0.000549 -0.011788 12 8 0 -0.852884 0.000643 -1.410552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8902490 2.4942259 2.3899994 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5621963717 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.25D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000134 -0.000192 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993191195 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0089 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 -0.000027123 -0.000006949 -0.000002323 2 6 0.000004823 0.000003892 0.000008266 3 1 0.000008179 -0.000007246 0.000001722 4 1 0.000001344 0.000003801 0.000006033 5 1 -0.000003613 -0.000008930 0.000000390 6 6 -0.000001033 -0.000003387 -0.000008007 7 1 -0.000007981 0.000009274 -0.000005693 8 1 0.000005331 -0.000006826 -0.000009570 9 1 0.000001203 -0.000009004 0.000009902 10 6 0.000066167 0.000064637 -0.000012830 11 7 -0.000039842 -0.000033373 0.000010227 12 8 -0.000007455 -0.000005889 0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066167 RMS 0.000019286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084981 RMS 0.000017062 Search for a saddle point. Step number 33 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00984 0.00279 0.00380 0.01418 0.05226 Eigenvalues --- 0.05269 0.05814 0.05860 0.06075 0.08861 Eigenvalues --- 0.12766 0.15930 0.15956 0.15994 0.16016 Eigenvalues --- 0.16037 0.16234 0.20136 0.21239 0.25109 Eigenvalues --- 0.27649 0.27746 0.33455 0.33487 0.34045 Eigenvalues --- 0.34054 0.34337 0.34348 0.78997 1.19578 Eigenvectors required to have negative eigenvalues: R3 D1 D10 A4 D11 1 0.86789 -0.12877 0.12750 -0.12722 0.12398 D2 D9 D18 D3 D8 1 -0.12391 0.12373 -0.12181 -0.11627 0.11609 RFO step: Lambda0=1.971502546D-08 Lambda=-8.73304829D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036363 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92803 0.00001 0.00000 0.00011 0.00011 2.92814 R2 2.92802 0.00001 0.00000 0.00011 0.00011 2.92813 R3 3.66905 0.00000 0.00000 -0.00134 -0.00134 3.66771 R4 2.37664 -0.00001 0.00000 0.00009 0.00009 2.37673 R5 2.07320 0.00000 0.00000 0.00002 0.00002 2.07322 R6 2.06785 0.00000 0.00000 0.00002 0.00002 2.06787 R7 2.08232 0.00000 0.00000 -0.00002 -0.00002 2.08230 R8 2.06786 0.00000 0.00000 0.00002 0.00002 2.06787 R9 2.07323 0.00000 0.00000 0.00001 0.00001 2.07324 R10 2.08231 0.00000 0.00000 -0.00002 -0.00002 2.08229 R11 2.21607 0.00000 0.00000 -0.00002 -0.00002 2.21605 A1 1.95437 0.00002 0.00000 -0.00001 -0.00001 1.95435 A2 1.70616 -0.00001 0.00000 0.00012 0.00012 1.70629 A3 2.04296 -0.00001 0.00000 -0.00008 -0.00008 2.04289 A4 1.70636 0.00000 0.00000 0.00006 0.00006 1.70642 A5 2.04302 -0.00001 0.00000 -0.00011 -0.00011 2.04291 A6 1.94820 0.00001 0.00000 0.00011 0.00011 1.94831 A7 1.97894 0.00000 0.00000 0.00003 0.00003 1.97896 A8 1.90512 0.00001 0.00000 0.00005 0.00005 1.90517 A9 1.88714 0.00000 0.00000 -0.00002 -0.00002 1.88712 A10 1.90480 0.00000 0.00000 -0.00004 -0.00004 1.90476 A11 1.90207 0.00000 0.00000 -0.00001 -0.00001 1.90206 A12 1.88348 0.00000 0.00000 -0.00002 -0.00002 1.88346 A13 1.90517 0.00001 0.00000 0.00005 0.00005 1.90522 A14 1.97885 0.00000 0.00000 0.00006 0.00006 1.97891 A15 1.88720 -0.00001 0.00000 -0.00007 -0.00007 1.88714 A16 1.90473 0.00000 0.00000 -0.00001 -0.00001 1.90472 A17 1.88349 0.00000 0.00000 -0.00002 -0.00002 1.88347 A18 1.90210 0.00000 0.00000 -0.00001 -0.00001 1.90209 A19 3.28899 -0.00007 0.00000 0.00028 0.00028 3.28927 A20 3.29874 -0.00008 0.00000 -0.00119 -0.00119 3.29755 D1 0.87172 0.00000 0.00000 -0.00031 -0.00031 0.87141 D2 2.99912 0.00000 0.00000 -0.00031 -0.00031 2.99881 D3 -1.23939 0.00000 0.00000 -0.00031 -0.00031 -1.23970 D4 -0.90253 0.00000 0.00000 -0.00043 -0.00043 -0.90296 D5 1.22488 0.00000 0.00000 -0.00043 -0.00043 1.22445 D6 -3.01363 0.00000 0.00000 -0.00043 -0.00043 -3.01406 D7 -2.98216 0.00000 0.00000 -0.00061 -0.00061 -2.98276 D8 -0.85476 0.00000 0.00000 -0.00060 -0.00060 -0.85536 D9 1.18992 0.00000 0.00000 -0.00060 -0.00060 1.18932 D10 -2.99794 0.00000 0.00000 0.00004 0.00004 -2.99790 D11 -0.87065 0.00000 0.00000 0.00010 0.00010 -0.87055 D12 1.24049 0.00000 0.00000 0.00007 0.00007 1.24056 D13 -1.22382 -0.00001 0.00000 0.00020 0.00020 -1.22363 D14 0.90347 -0.00001 0.00000 0.00025 0.00025 0.90372 D15 3.01460 -0.00001 0.00000 0.00023 0.00023 3.01483 D16 0.85596 -0.00001 0.00000 0.00032 0.00032 0.85628 D17 2.98325 0.00000 0.00000 0.00037 0.00037 2.98363 D18 -1.18880 -0.00001 0.00000 0.00035 0.00035 -1.18845 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-3.380770D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5494 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5494 -DE/DX = 0.0 ! ! R3 R(1,10) 1.9416 -DE/DX = 0.0 ! ! R4 R(1,12) 1.2577 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0971 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1019 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R10 R(6,9) 1.1019 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1727 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9769 -DE/DX = 0.0 ! ! A2 A(2,1,10) 97.756 -DE/DX = 0.0 ! ! A3 A(2,1,12) 117.0532 -DE/DX = 0.0 ! ! A4 A(6,1,10) 97.7672 -DE/DX = 0.0 ! ! A5 A(6,1,12) 117.0565 -DE/DX = 0.0 ! ! A6 A(10,1,12) 111.6237 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3847 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.1551 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.125 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.1371 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.9807 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9152 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.1582 -DE/DX = 0.0 ! ! A14 A(1,6,8) 113.3798 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.1288 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.133 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9159 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9823 -DE/DX = 0.0 ! ! A19 L(1,10,11,3,-1) 188.4451 -DE/DX = -0.0001 ! ! A20 L(1,10,11,3,-2) 189.0037 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 49.9459 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 171.837 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -71.0116 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -51.7109 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 70.1802 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -172.6684 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) -170.8651 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) -48.974 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 68.1774 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -171.7694 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -49.8846 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 71.0746 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -70.1199 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 51.7648 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 172.724 -DE/DX = 0.0 ! ! D16 D(12,1,6,7) 49.0431 -DE/DX = 0.0 ! ! D17 D(12,1,6,8) 170.9278 -DE/DX = 0.0 ! ! D18 D(12,1,6,9) -68.113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105284 0.069101 0.007834 2 6 0 -0.068978 0.022302 1.556147 3 1 0 -0.370782 -0.948026 1.969651 4 1 0 0.942843 0.259253 1.898903 5 1 0 -0.747634 0.801612 1.938663 6 6 0 -1.450739 -0.452316 -0.556654 7 1 0 -1.374515 -0.538015 -1.644889 8 1 0 -1.751361 -1.421591 -0.139799 9 1 0 -2.229876 0.292908 -0.329065 10 6 0 0.954469 -1.522845 -0.327351 11 7 0 1.726619 -2.346674 -0.644048 12 8 0 0.392974 1.082570 -0.545640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549446 0.000000 3 H 2.225705 1.097091 0.000000 4 H 2.170454 1.094262 1.785536 0.000000 5 H 2.162703 1.101914 1.790031 1.775794 0.000000 6 C 1.549443 2.568746 2.791819 3.502189 2.879808 7 H 2.170491 3.502144 3.773657 4.308625 3.876780 8 H 2.225653 2.791321 2.565159 3.773630 3.204700 9 H 2.162749 2.880405 3.206282 3.876999 2.756521 10 C 1.941576 2.642440 2.713471 2.851704 3.665388 11 N 3.101095 3.698253 3.631353 3.724481 4.764874 12 O 1.257662 2.398975 3.321647 2.637423 2.748033 6 7 8 9 10 6 C 0.000000 7 H 1.094262 0.000000 8 H 1.097104 1.785501 0.000000 9 H 1.101911 1.775800 1.790057 0.000000 10 C 2.642658 2.851309 2.714212 3.665653 0.000000 11 N 3.700248 3.726924 3.634060 4.766598 1.172692 12 O 2.399015 2.637927 3.321702 2.747692 2.674157 11 12 11 N 0.000000 12 O 3.680763 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.544149 0.000158 -0.191373 2 6 0 -0.858692 1.284836 0.615749 3 1 0 -0.425654 1.282742 1.623758 4 1 0 -0.484991 2.154416 0.066580 5 1 0 -1.953566 1.379645 0.696232 6 6 0 -0.861653 -1.283908 0.615559 7 1 0 -0.488906 -2.154207 0.066879 8 1 0 -0.429464 -1.282415 1.623947 9 1 0 -1.956752 -1.376875 0.695090 10 6 0 1.381197 -0.001854 0.059140 11 7 0 2.551741 -0.000549 -0.011788 12 8 0 -0.852884 0.000643 -1.410552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8902490 2.4942259 2.3899994 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.87925 -14.09961 -10.08477 -10.01244 -10.01243 Alpha occ. eigenvalues -- -9.97664 -0.78572 -0.66085 -0.57268 -0.52496 Alpha occ. eigenvalues -- -0.35625 -0.29032 -0.25843 -0.25837 -0.23075 Alpha occ. eigenvalues -- -0.19413 -0.18973 -0.18063 -0.14208 -0.10700 Alpha occ. eigenvalues -- -0.10538 -0.03860 -0.02133 Alpha virt. eigenvalues -- 0.22666 0.25480 0.26026 0.27069 0.30416 Alpha virt. eigenvalues -- 0.32032 0.33058 0.34113 0.35258 0.38319 Alpha virt. eigenvalues -- 0.44259 0.53806 0.56629 0.67042 0.72172 Alpha virt. eigenvalues -- 0.73061 0.74911 0.77687 0.81139 0.85458 Alpha virt. eigenvalues -- 0.85648 0.88516 0.90485 0.91296 0.93377 Alpha virt. eigenvalues -- 0.98666 1.03641 1.04254 1.04992 1.06284 Alpha virt. eigenvalues -- 1.06776 1.07587 1.10425 1.11588 1.14375 Alpha virt. eigenvalues -- 1.14989 1.26075 1.29667 1.43727 1.50594 Alpha virt. eigenvalues -- 1.59532 1.61942 1.63469 1.72927 1.77366 Alpha virt. eigenvalues -- 1.77641 1.79455 1.82593 1.93675 1.98895 Alpha virt. eigenvalues -- 2.00175 2.02693 2.06816 2.08412 2.18529 Alpha virt. eigenvalues -- 2.18565 2.22529 2.28032 2.31453 2.39407 Alpha virt. eigenvalues -- 2.39717 2.42962 2.44038 2.46819 2.69283 Alpha virt. eigenvalues -- 2.71236 2.77701 2.83391 2.88309 2.89851 Alpha virt. eigenvalues -- 3.06583 3.15831 3.19213 4.07804 4.15102 Alpha virt. eigenvalues -- 4.33219 4.42631 4.45620 4.76636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.463403 0.294248 -0.009223 -0.018735 -0.024813 0.294066 2 C 0.294248 5.434889 0.297208 0.348570 0.320309 -0.122580 3 H -0.009223 0.297208 0.657134 -0.026855 -0.032266 0.005947 4 H -0.018735 0.348570 -0.026855 0.592455 -0.032083 0.007274 5 H -0.024813 0.320309 -0.032266 -0.032083 0.676206 -0.005434 6 C 0.294066 -0.122580 0.005947 0.007274 -0.005434 5.435061 7 H -0.018719 0.007268 -0.000282 -0.000234 -0.000154 0.348603 8 H -0.009217 0.005947 -0.001013 -0.000282 0.000252 0.297191 9 H -0.024777 -0.005432 0.000253 -0.000155 0.005389 0.320211 10 C 0.120161 -0.055596 0.006831 -0.003744 0.005539 -0.055526 11 N -0.027888 0.000777 -0.000478 0.000476 -0.000095 0.000793 12 O 0.532501 -0.083954 0.004119 0.006052 0.001719 -0.083955 7 8 9 10 11 12 1 C -0.018719 -0.009217 -0.024777 0.120161 -0.027888 0.532501 2 C 0.007268 0.005947 -0.005432 -0.055596 0.000777 -0.083954 3 H -0.000282 -0.001013 0.000253 0.006831 -0.000478 0.004119 4 H -0.000234 -0.000282 -0.000155 -0.003744 0.000476 0.006052 5 H -0.000154 0.000252 0.005389 0.005539 -0.000095 0.001719 6 C 0.348603 0.297191 0.320211 -0.055526 0.000793 -0.083955 7 H 0.592486 -0.026864 -0.032087 -0.003758 0.000470 0.006041 8 H -0.026864 0.657220 -0.032263 0.006823 -0.000479 0.004119 9 H -0.032087 -0.032263 0.676283 0.005538 -0.000095 0.001726 10 C -0.003758 0.006823 0.005538 5.232646 0.765182 -0.049459 11 N 0.000470 -0.000479 -0.000095 0.765182 6.831699 0.000080 12 O 0.006041 0.004119 0.001726 -0.049459 0.000080 8.284144 Mulliken charges: 1 1 C 0.428993 2 C -0.441655 3 H 0.098624 4 H 0.127262 5 H 0.085431 6 C -0.441650 7 H 0.127230 8 H 0.098567 9 H 0.085409 10 C 0.025364 11 N -0.570443 12 O -0.623133 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.428993 2 C -0.130338 6 C -0.130443 10 C 0.025364 11 N -0.570443 12 O -0.623133 Electronic spatial extent (au): = 624.4399 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9048 Y= 0.0010 Z= 2.9474 Tot= 4.8923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3374 YY= -39.5609 ZZ= -45.0000 XY= 0.0038 XZ= -2.8210 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7046 YY= 8.0718 ZZ= 2.6327 XY= 0.0038 XZ= -2.8210 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.8366 YYY= 0.0015 ZZZ= 2.6501 XYY= 1.0664 XXY= 0.0151 XXZ= 0.1401 XZZ= 4.9466 YZZ= -0.0023 YYZ= -4.8473 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.5276 YYYY= -229.1524 ZZZZ= -175.4367 XXXY= 0.0035 XXXZ= 3.6119 YYYX= 0.0014 YYYZ= -0.0070 ZZZX= -1.2762 ZZZY= 0.0022 XXYY= -119.1259 XXZZ= -111.6004 YYZZ= -68.1456 XXYZ= 0.0082 YYXZ= 4.0262 ZZXY= 0.0015 N-N= 2.095621963717D+02 E-N=-1.095602240926D+03 KE= 2.834834904303D+02 B after Tr= 0.143862 -0.198307 -0.007568 Rot= 0.993841 0.019984 0.009005 0.108625 Ang= 12.72 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 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 N,10,B10,2,A9,1,D8,0 O,1,B11,2,A10,3,D9,0 Variables: B1=1.54944566 B2=1.09709051 B3=1.09426167 B4=1.10191435 B5=1.54944299 B6=1.09426206 B7=1.09710371 B8=1.10191142 B9=1.94157602 B10=1.17269214 B11=1.25766217 A1=113.38465059 A2=109.15513967 A3=108.12499128 A4=111.97690711 A5=109.15822003 A6=113.37977714 A7=108.12884633 A8=97.75603148 A9=149.12682442 A10=117.05315176 D1=121.89109783 D2=-120.95751199 D3=49.94586353 D4=-171.76935214 D5=-49.88458683 D6=71.07458696 D7=-51.71091928 D8=161.93799402 D9=-170.86506263 1\1\GINC-COMPUTE-0-15\FTS\RB3LYP\6-31G(d)\C4H6N1O1(1-)\BESSELMAN\19-Ma r-2017\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connec tivity FREQ\\C4H6ON(-1) cyanohydrin intermediate transition state with freq Cs\\-1,1\C,-0.2070617721,0.0520767649,0.0279698285\C,-0.17075616 87,0.0052775535,1.5762829713\H,-0.4725602487,-0.9650505205,1.989786681 3\H,0.8410645667,0.2422284775,1.9190389482\H,-0.8494119327,0.784587324 2,1.9587981607\C,-1.5525174803,-0.4693403156,-0.5365182093\H,-1.476293 5475,-0.5550393889,-1.6247530327\H,-1.8531395633,-1.4386157787,-0.1196 633174\H,-2.3316539035,0.2758835885,-0.3089296471\C,0.852690611,-1.539 8695981,-0.3072153409\N,1.6248405414,-2.363698818,-0.6239119654\O,0.29 11953405,1.0655459342,-0.5255048587\\Version=EM64L-G09RevD.01\State=1- A\HF=-285.9931912\RMSD=4.423e-09\RMSF=1.929e-05\Dipole=-1.6166351,0.39 5791,0.9667745\Quadrupole=0.7400127,-5.3823209,4.6423082,4.9635107,2.3 158692,-0.6765018\PG=C01 [X(C4H6N1O1)]\\@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 19 minutes 47.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 19 09:54:21 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" ----------------------------------------------------------------- C4H6ON(-1) cyanohydrin intermediate transition state with freq Cs ----------------------------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1052835814,0.0691012035,0.0078342478 C,0,-0.068977978,0.022301992,1.5561473906 H,0,-0.370782058,-0.9480260819,1.9696511006 H,0,0.9428427574,0.2592529161,1.8989033675 H,0,-0.747633742,0.8016117628,1.9386625801 C,0,-1.4507392896,-0.452315877,-0.55665379 H,0,-1.3745153568,-0.5380149503,-1.6448886134 H,0,-1.7513613726,-1.4215913402,-0.139798898 H,0,-2.2298757129,0.2929080271,-0.3290652278 C,0,0.9544688016,-1.5228451595,-0.3273509216 N,0,1.7266187321,-2.3466743794,-0.644047546 O,0,0.3929735312,1.0825703728,-0.5456404394 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5494 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5494 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.9416 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.2577 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0971 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0943 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1019 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.1019 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1727 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9769 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 97.756 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 117.0532 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 97.7672 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 117.0565 calculate D2E/DX2 analytically ! ! A6 A(10,1,12) 111.6237 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3847 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.1551 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 108.125 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 109.1371 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.9807 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.9152 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.1582 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 113.3798 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 108.1288 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.133 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.9159 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.9823 calculate D2E/DX2 analytically ! ! A19 L(1,10,11,3,-1) 188.4451 calculate D2E/DX2 analytically ! ! A20 L(1,10,11,3,-2) 189.0037 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 49.9459 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 171.837 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -71.0116 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -51.7109 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 70.1802 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -172.6684 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) -170.8651 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,4) -48.974 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) 68.1774 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -171.7694 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -49.8846 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 71.0746 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -70.1199 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 51.7648 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 172.724 calculate D2E/DX2 analytically ! ! D16 D(12,1,6,7) 49.0431 calculate D2E/DX2 analytically ! ! D17 D(12,1,6,8) 170.9278 calculate D2E/DX2 analytically ! ! D18 D(12,1,6,9) -68.113 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.105284 0.069101 0.007834 2 6 0 -0.068978 0.022302 1.556147 3 1 0 -0.370782 -0.948026 1.969651 4 1 0 0.942843 0.259253 1.898903 5 1 0 -0.747634 0.801612 1.938663 6 6 0 -1.450739 -0.452316 -0.556654 7 1 0 -1.374515 -0.538015 -1.644889 8 1 0 -1.751361 -1.421591 -0.139799 9 1 0 -2.229876 0.292908 -0.329065 10 6 0 0.954469 -1.522845 -0.327351 11 7 0 1.726619 -2.346674 -0.644048 12 8 0 0.392974 1.082570 -0.545640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549446 0.000000 3 H 2.225705 1.097091 0.000000 4 H 2.170454 1.094262 1.785536 0.000000 5 H 2.162703 1.101914 1.790031 1.775794 0.000000 6 C 1.549443 2.568746 2.791819 3.502189 2.879808 7 H 2.170491 3.502144 3.773657 4.308625 3.876780 8 H 2.225653 2.791321 2.565159 3.773630 3.204700 9 H 2.162749 2.880405 3.206282 3.876999 2.756521 10 C 1.941576 2.642440 2.713471 2.851704 3.665388 11 N 3.101095 3.698253 3.631353 3.724481 4.764874 12 O 1.257662 2.398975 3.321647 2.637423 2.748033 6 7 8 9 10 6 C 0.000000 7 H 1.094262 0.000000 8 H 1.097104 1.785501 0.000000 9 H 1.101911 1.775800 1.790057 0.000000 10 C 2.642658 2.851309 2.714212 3.665653 0.000000 11 N 3.700248 3.726924 3.634060 4.766598 1.172692 12 O 2.399015 2.637927 3.321702 2.747692 2.674157 11 12 11 N 0.000000 12 O 3.680763 0.000000 Stoichiometry C4H6NO(1-) Framework group C1[X(C4H6NO)] Deg. of freedom 30 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 -0.544149 0.000158 -0.191373 2 6 0 -0.858692 1.284836 0.615749 3 1 0 -0.425654 1.282742 1.623758 4 1 0 -0.484991 2.154416 0.066580 5 1 0 -1.953566 1.379645 0.696232 6 6 0 -0.861653 -1.283908 0.615559 7 1 0 -0.488906 -2.154207 0.066879 8 1 0 -0.429464 -1.282415 1.623947 9 1 0 -1.956752 -1.376875 0.695090 10 6 0 1.381197 -0.001854 0.059140 11 7 0 2.551741 -0.000549 -0.011788 12 8 0 -0.852884 0.000643 -1.410552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8902490 2.4942259 2.3899994 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted basis functions of A symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.5621963717 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 102 RedAO= T EigKep= 2.25D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Initial guess from the checkpoint file: "/scratch/webmo-13362/96552/Gau-25440.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14774657. 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) = -285.993191195 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 102 NOA= 23 NOB= 23 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=14725047. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.66D-15 2.56D-09 XBig12= 6.73D+01 4.17D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.66D-15 2.56D-09 XBig12= 2.36D+01 1.61D+00. 36 vectors produced by pass 2 Test12= 4.66D-15 2.56D-09 XBig12= 4.08D-01 1.30D-01. 36 vectors produced by pass 3 Test12= 4.66D-15 2.56D-09 XBig12= 1.01D-03 7.05D-03. 36 vectors produced by pass 4 Test12= 4.66D-15 2.56D-09 XBig12= 2.02D-06 3.72D-04. 21 vectors produced by pass 5 Test12= 4.66D-15 2.56D-09 XBig12= 1.48D-09 6.45D-06. 4 vectors produced by pass 6 Test12= 4.66D-15 2.56D-09 XBig12= 9.68D-13 1.41D-07. 1 vectors produced by pass 7 Test12= 4.66D-15 2.56D-09 XBig12= 5.43D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 206 with 39 vectors. Isotropic polarizability for W= 0.000000 53.81 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.87925 -14.09961 -10.08477 -10.01244 -10.01243 Alpha occ. eigenvalues -- -9.97664 -0.78572 -0.66085 -0.57268 -0.52496 Alpha occ. eigenvalues -- -0.35625 -0.29032 -0.25843 -0.25837 -0.23075 Alpha occ. eigenvalues -- -0.19413 -0.18973 -0.18063 -0.14208 -0.10700 Alpha occ. eigenvalues -- -0.10538 -0.03860 -0.02133 Alpha virt. eigenvalues -- 0.22666 0.25480 0.26026 0.27069 0.30416 Alpha virt. eigenvalues -- 0.32032 0.33058 0.34113 0.35258 0.38319 Alpha virt. eigenvalues -- 0.44259 0.53806 0.56629 0.67042 0.72172 Alpha virt. eigenvalues -- 0.73061 0.74911 0.77687 0.81139 0.85458 Alpha virt. eigenvalues -- 0.85648 0.88516 0.90485 0.91296 0.93377 Alpha virt. eigenvalues -- 0.98666 1.03641 1.04254 1.04992 1.06284 Alpha virt. eigenvalues -- 1.06776 1.07587 1.10425 1.11588 1.14375 Alpha virt. eigenvalues -- 1.14989 1.26075 1.29667 1.43727 1.50594 Alpha virt. eigenvalues -- 1.59532 1.61942 1.63469 1.72927 1.77366 Alpha virt. eigenvalues -- 1.77641 1.79455 1.82593 1.93675 1.98895 Alpha virt. eigenvalues -- 2.00175 2.02693 2.06816 2.08412 2.18529 Alpha virt. eigenvalues -- 2.18565 2.22529 2.28032 2.31453 2.39407 Alpha virt. eigenvalues -- 2.39717 2.42962 2.44038 2.46819 2.69283 Alpha virt. eigenvalues -- 2.71236 2.77701 2.83391 2.88309 2.89851 Alpha virt. eigenvalues -- 3.06583 3.15831 3.19213 4.07804 4.15102 Alpha virt. eigenvalues -- 4.33219 4.42631 4.45620 4.76636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.463403 0.294248 -0.009223 -0.018735 -0.024813 0.294066 2 C 0.294248 5.434889 0.297208 0.348570 0.320309 -0.122580 3 H -0.009223 0.297208 0.657134 -0.026855 -0.032266 0.005947 4 H -0.018735 0.348570 -0.026855 0.592455 -0.032083 0.007274 5 H -0.024813 0.320309 -0.032266 -0.032083 0.676206 -0.005434 6 C 0.294066 -0.122580 0.005947 0.007274 -0.005434 5.435060 7 H -0.018719 0.007268 -0.000282 -0.000234 -0.000154 0.348603 8 H -0.009217 0.005947 -0.001013 -0.000282 0.000252 0.297191 9 H -0.024777 -0.005432 0.000253 -0.000155 0.005389 0.320211 10 C 0.120161 -0.055596 0.006831 -0.003744 0.005539 -0.055526 11 N -0.027888 0.000777 -0.000478 0.000476 -0.000095 0.000793 12 O 0.532501 -0.083954 0.004119 0.006052 0.001719 -0.083955 7 8 9 10 11 12 1 C -0.018719 -0.009217 -0.024777 0.120161 -0.027888 0.532501 2 C 0.007268 0.005947 -0.005432 -0.055596 0.000777 -0.083954 3 H -0.000282 -0.001013 0.000253 0.006831 -0.000478 0.004119 4 H -0.000234 -0.000282 -0.000155 -0.003744 0.000476 0.006052 5 H -0.000154 0.000252 0.005389 0.005539 -0.000095 0.001719 6 C 0.348603 0.297191 0.320211 -0.055526 0.000793 -0.083955 7 H 0.592486 -0.026864 -0.032087 -0.003758 0.000470 0.006041 8 H -0.026864 0.657220 -0.032263 0.006823 -0.000479 0.004119 9 H -0.032087 -0.032263 0.676283 0.005538 -0.000095 0.001726 10 C -0.003758 0.006823 0.005538 5.232646 0.765182 -0.049459 11 N 0.000470 -0.000479 -0.000095 0.765182 6.831699 0.000080 12 O 0.006041 0.004119 0.001726 -0.049459 0.000080 8.284144 Mulliken charges: 1 1 C 0.428993 2 C -0.441655 3 H 0.098624 4 H 0.127262 5 H 0.085431 6 C -0.441649 7 H 0.127230 8 H 0.098567 9 H 0.085409 10 C 0.025364 11 N -0.570443 12 O -0.623133 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.428993 2 C -0.130338 6 C -0.130443 10 C 0.025364 11 N -0.570443 12 O -0.623133 APT charges: 1 1 C 1.258221 2 C -0.018426 3 H -0.059911 4 H -0.041888 5 H -0.085602 6 C -0.018275 7 H -0.041940 8 H -0.059972 9 H -0.085629 10 C -0.378915 11 N -0.513675 12 O -0.953988 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.258221 2 C -0.205827 6 C -0.205817 10 C -0.378915 11 N -0.513675 12 O -0.953988 Electronic spatial extent (au): = 624.4399 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9048 Y= 0.0010 Z= 2.9474 Tot= 4.8923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3374 YY= -39.5609 ZZ= -45.0000 XY= 0.0038 XZ= -2.8210 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7046 YY= 8.0718 ZZ= 2.6327 XY= 0.0038 XZ= -2.8210 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.8366 YYY= 0.0015 ZZZ= 2.6501 XYY= 1.0664 XXY= 0.0151 XXZ= 0.1401 XZZ= 4.9466 YZZ= -0.0023 YYZ= -4.8473 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.5276 YYYY= -229.1524 ZZZZ= -175.4367 XXXY= 0.0035 XXXZ= 3.6119 YYYX= 0.0014 YYYZ= -0.0070 ZZZX= -1.2762 ZZZY= 0.0022 XXYY= -119.1259 XXZZ= -111.6004 YYZZ= -68.1456 XXYZ= 0.0082 YYXZ= 4.0262 ZZXY= 0.0015 N-N= 2.095621963717D+02 E-N=-1.095602238883D+03 KE= 2.834834896646D+02 Exact polarizability: 69.428 0.000 46.037 1.373 -0.003 45.951 Approx polarizability: 106.806 0.001 58.399 9.394 -0.018 74.390 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 --- -187.8794 -2.5932 -0.0014 -0.0013 0.0004 2.0299 Low frequencies --- 15.1496 107.1901 130.4349 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 149.0136319 8.4639926 9.0381173 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 -- -187.8794 107.1896 130.4348 Red. masses -- 9.7543 4.6057 6.5034 Frc consts -- 0.2029 0.0312 0.0652 IR Inten -- 150.3463 1.9392 19.9745 Atom AN X Y Z X Y Z X Y Z 1 6 0.48 0.00 0.05 0.00 -0.09 0.00 -0.03 0.00 0.10 2 6 0.09 -0.03 0.05 0.23 -0.03 0.00 -0.18 0.00 0.03 3 1 -0.07 0.10 0.14 0.21 -0.12 0.01 -0.41 -0.04 0.12 4 1 -0.01 0.05 0.09 0.42 -0.10 0.02 -0.03 -0.01 0.12 5 1 0.06 -0.26 -0.13 0.25 0.19 -0.02 -0.19 0.03 -0.22 6 6 0.09 0.03 0.05 -0.23 -0.03 0.00 -0.18 0.00 0.03 7 1 -0.01 -0.05 0.09 -0.42 -0.10 -0.02 -0.03 0.01 0.12 8 1 -0.07 -0.10 0.14 -0.21 -0.12 -0.01 -0.41 0.04 0.12 9 1 0.07 0.26 -0.13 -0.25 0.19 0.02 -0.19 -0.03 -0.22 10 6 -0.45 0.00 -0.15 0.00 -0.23 0.00 0.07 0.00 0.30 11 7 -0.45 0.00 -0.05 0.00 0.36 0.00 0.03 0.00 -0.42 12 8 0.23 0.00 0.02 0.00 -0.03 0.00 0.30 0.00 0.03 4 5 6 A A A Frequencies -- 244.5170 257.2450 332.0448 Red. masses -- 1.0372 1.1500 2.2554 Frc consts -- 0.0365 0.0448 0.1465 IR Inten -- 0.1420 1.5885 0.9667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.03 0.00 -0.06 2 6 0.02 0.00 0.01 0.05 0.03 -0.01 -0.07 -0.12 0.10 3 1 0.36 0.17 -0.14 -0.24 -0.12 0.11 -0.27 -0.36 0.18 4 1 -0.33 0.02 -0.20 0.42 -0.03 0.15 0.01 0.04 0.40 5 1 0.03 -0.18 0.38 0.05 0.29 -0.34 -0.09 -0.18 -0.08 6 6 -0.02 0.00 -0.01 0.05 -0.03 -0.01 -0.07 0.12 0.10 7 1 0.32 0.02 0.20 0.43 0.03 0.15 0.00 -0.04 0.40 8 1 -0.36 0.17 0.14 -0.25 0.12 0.11 -0.27 0.36 0.18 9 1 -0.03 -0.18 -0.38 0.05 -0.30 -0.34 -0.09 0.18 -0.08 10 6 0.00 -0.04 0.00 -0.02 0.00 0.01 0.06 0.00 -0.19 11 7 0.00 0.01 0.00 -0.02 0.00 0.00 0.07 0.00 0.04 12 8 0.00 0.01 0.00 -0.05 0.00 0.02 0.03 0.00 -0.06 7 8 9 A A A Frequencies -- 362.7426 412.7587 509.7522 Red. masses -- 4.3735 2.6700 3.6421 Frc consts -- 0.3391 0.2680 0.5576 IR Inten -- 0.4952 5.6793 12.3265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.13 0.00 -0.13 0.00 0.14 0.00 2 6 -0.16 0.03 -0.08 0.09 -0.08 0.06 -0.06 0.15 0.15 3 1 -0.34 0.20 0.00 0.30 -0.39 -0.04 -0.06 -0.11 0.15 4 1 -0.22 0.03 -0.12 0.13 0.00 0.20 -0.10 0.34 0.42 5 1 -0.18 -0.14 -0.28 0.12 0.08 0.33 -0.06 0.07 0.21 6 6 0.16 0.03 0.08 0.09 0.08 0.06 0.06 0.15 -0.15 7 1 0.22 0.03 0.12 0.13 0.00 0.20 0.10 0.34 -0.42 8 1 0.34 0.20 0.00 0.30 0.39 -0.04 0.06 -0.11 -0.15 9 1 0.18 -0.14 0.28 0.12 -0.08 0.33 0.06 0.07 -0.21 10 6 0.00 -0.43 0.00 -0.07 0.00 0.18 0.00 -0.16 0.00 11 7 0.00 0.08 0.00 -0.09 0.00 -0.03 0.00 0.03 0.00 12 8 0.00 0.19 0.00 0.03 0.00 -0.16 0.00 -0.26 0.00 10 11 12 A A A Frequencies -- 523.1858 778.0445 864.8587 Red. masses -- 4.2990 3.7011 1.5972 Frc consts -- 0.6933 1.3200 0.7039 IR Inten -- 34.0976 22.7813 13.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.06 0.16 0.00 -0.16 0.00 0.14 0.00 2 6 0.03 -0.15 -0.08 -0.03 0.24 0.11 0.05 -0.03 -0.12 3 1 -0.15 -0.10 0.00 -0.08 0.18 0.14 0.03 -0.43 -0.11 4 1 -0.15 0.00 0.04 -0.16 0.43 0.30 -0.13 0.28 0.26 5 1 -0.01 -0.48 -0.27 -0.05 0.08 0.11 0.03 -0.33 -0.03 6 6 0.03 0.15 -0.08 -0.03 -0.24 0.11 -0.05 -0.03 0.12 7 1 -0.14 0.00 0.04 -0.16 -0.43 0.30 0.13 0.28 -0.26 8 1 -0.15 0.10 0.00 -0.08 -0.17 0.14 -0.03 -0.43 0.11 9 1 -0.01 0.48 -0.27 -0.05 -0.08 0.11 -0.03 -0.33 0.03 10 6 0.05 0.00 0.27 0.03 0.00 0.07 0.00 0.00 0.00 11 7 0.03 0.00 -0.05 0.03 0.00 -0.02 0.00 0.00 0.00 12 8 -0.26 0.00 0.03 -0.09 0.00 -0.15 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 987.3089 1068.5966 1107.8937 Red. masses -- 1.2908 1.5878 1.6711 Frc consts -- 0.7413 1.0682 1.2085 IR Inten -- 1.1376 7.4001 84.6285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.00 -0.02 0.17 0.00 -0.02 2 6 -0.10 -0.01 -0.05 0.02 -0.06 0.11 -0.12 -0.03 0.01 3 1 0.24 -0.31 -0.19 -0.10 0.46 0.16 0.23 -0.09 -0.14 4 1 0.20 -0.10 0.01 0.03 -0.32 -0.30 0.25 -0.24 -0.09 5 1 -0.03 0.41 0.28 0.01 0.04 -0.18 -0.04 0.46 0.23 6 6 0.10 -0.01 0.05 0.02 0.06 0.11 -0.12 0.03 0.01 7 1 -0.20 -0.10 -0.01 0.03 0.32 -0.30 0.25 0.24 -0.09 8 1 -0.24 -0.31 0.19 -0.10 -0.46 0.16 0.23 0.09 -0.14 9 1 0.03 0.41 -0.28 0.01 -0.04 -0.18 -0.04 -0.46 0.23 10 6 0.00 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.02 0.00 -0.02 0.00 -0.12 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1199.4199 1384.9137 1393.0267 Red. masses -- 2.9516 1.3154 1.2410 Frc consts -- 2.5018 1.4864 1.4189 IR Inten -- 84.4906 14.1788 1.9332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.38 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 2 6 0.00 -0.11 0.06 -0.02 0.10 0.05 0.02 -0.09 -0.05 3 1 0.08 0.12 0.00 0.16 -0.39 -0.05 -0.19 0.36 0.06 4 1 0.11 -0.42 -0.37 0.16 -0.20 -0.27 -0.16 0.22 0.28 5 1 0.00 0.00 -0.25 -0.06 -0.37 -0.17 0.07 0.35 0.21 6 6 0.00 -0.11 -0.06 0.02 0.10 -0.05 0.02 0.09 -0.05 7 1 -0.11 -0.42 0.37 -0.16 -0.20 0.27 -0.16 -0.22 0.28 8 1 -0.08 0.12 0.00 -0.16 -0.39 0.05 -0.19 -0.36 0.06 9 1 0.00 0.00 0.25 0.06 -0.37 0.17 0.06 -0.35 0.21 10 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1496.6111 1497.7837 1505.3629 Red. masses -- 1.1748 1.0533 1.0539 Frc consts -- 1.5504 1.3922 1.4071 IR Inten -- 35.6313 0.0316 0.5421 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 2 6 0.01 0.03 -0.04 -0.03 -0.02 0.02 0.03 -0.01 0.03 3 1 -0.39 -0.08 0.15 0.44 0.20 -0.18 0.06 -0.25 0.00 4 1 0.18 -0.13 -0.14 0.08 0.11 0.27 -0.45 0.08 -0.16 5 1 0.03 -0.17 0.47 -0.05 -0.03 -0.36 0.02 0.33 -0.29 6 6 0.01 -0.03 -0.04 0.03 -0.02 -0.02 -0.03 -0.01 -0.03 7 1 0.18 0.12 -0.13 -0.07 0.11 -0.28 0.45 0.08 0.16 8 1 -0.38 0.08 0.14 -0.44 0.20 0.18 -0.06 -0.25 0.00 9 1 0.03 0.17 0.46 0.05 -0.03 0.37 -0.02 0.33 0.29 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1517.4874 1587.3040 2213.3207 Red. masses -- 1.0802 4.3421 12.8236 Frc consts -- 1.4656 6.4458 37.0125 IR Inten -- 9.9757 214.7519 0.7137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 0.04 0.00 0.45 0.01 0.00 0.02 2 6 -0.04 0.00 -0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 3 1 0.20 0.32 -0.11 0.22 -0.24 -0.11 -0.01 0.00 0.00 4 1 0.40 0.02 0.31 -0.29 0.19 0.10 0.00 -0.01 0.00 5 1 -0.04 -0.30 0.02 0.02 0.20 -0.26 -0.01 0.01 0.01 6 6 -0.04 0.00 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.00 7 1 0.40 -0.02 0.31 -0.29 -0.19 0.10 0.00 0.01 0.00 8 1 0.20 -0.32 -0.11 0.22 0.24 -0.11 -0.01 0.00 0.00 9 1 -0.04 0.30 0.02 0.02 -0.20 -0.26 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.76 0.00 -0.05 11 7 0.00 0.00 0.00 0.02 0.00 0.00 -0.64 0.00 0.04 12 8 0.00 0.00 -0.03 -0.06 0.00 -0.26 -0.01 0.00 -0.02 25 26 27 A A A Frequencies -- 2999.0772 3006.0755 3072.3946 Red. masses -- 1.0439 1.0441 1.0923 Frc consts -- 5.5318 5.5588 6.0753 IR Inten -- 23.5349 109.5791 4.2892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 0.02 -0.03 0.02 0.02 -0.05 -0.01 -0.03 3 1 -0.13 0.01 -0.26 -0.12 0.01 -0.26 0.23 -0.01 0.54 4 1 -0.08 -0.15 0.11 -0.08 -0.16 0.11 0.06 0.17 -0.12 5 1 0.61 -0.04 -0.04 0.61 -0.04 -0.04 0.33 -0.03 -0.03 6 6 0.03 0.02 -0.02 -0.03 -0.02 0.02 0.05 -0.01 0.03 7 1 0.08 -0.15 -0.11 -0.08 0.16 0.11 -0.06 0.17 0.12 8 1 0.13 0.01 0.26 -0.12 -0.01 -0.26 -0.23 -0.01 -0.54 9 1 -0.61 -0.04 0.04 0.61 0.04 -0.04 -0.33 -0.03 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3082.2594 3124.4494 3127.5572 Red. masses -- 1.0906 1.1004 1.1005 Frc consts -- 6.1045 6.3292 6.3425 IR Inten -- 110.8913 33.4910 54.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.01 -0.03 -0.02 -0.04 0.05 -0.01 -0.04 0.05 3 1 0.22 -0.01 0.52 -0.11 0.00 -0.24 -0.13 0.00 -0.28 4 1 0.08 0.20 -0.14 0.23 0.50 -0.32 0.22 0.50 -0.32 5 1 0.33 -0.03 -0.03 0.07 -0.01 0.00 0.06 -0.01 0.01 6 6 -0.05 0.01 -0.03 0.02 -0.04 -0.05 -0.01 0.04 0.05 7 1 0.08 -0.20 -0.14 -0.23 0.51 0.33 0.22 -0.49 -0.31 8 1 0.22 0.01 0.52 0.12 0.00 0.25 -0.13 0.00 -0.28 9 1 0.33 0.03 -0.03 -0.07 -0.01 0.00 0.06 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Molecular mass: 84.04494 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 369.04894 723.56767 755.12204 X 0.99915 0.00013 -0.04125 Y -0.00012 1.00000 0.00032 Z 0.04125 -0.00031 0.99915 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23469 0.11970 0.11470 Rotational constants (GHZ): 4.89025 2.49423 2.39000 1 imaginary frequencies ignored. Zero-point vibrational energy 238616.8 (Joules/Mol) 57.03079 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.22 187.67 351.81 370.12 477.74 (Kelvin) 521.91 593.87 733.42 752.75 1119.43 1244.34 1420.52 1537.47 1594.01 1725.70 1992.58 2004.25 2153.29 2154.97 2165.88 2183.32 2283.77 3184.47 4315.00 4325.07 4420.49 4434.68 4495.38 4499.85 Zero-point correction= 0.090884 (Hartree/Particle) Thermal correction to Energy= 0.097830 Thermal correction to Enthalpy= 0.098774 Thermal correction to Gibbs Free Energy= 0.060300 Sum of electronic and zero-point Energies= -285.902307 Sum of electronic and thermal Energies= -285.895361 Sum of electronic and thermal Enthalpies= -285.894417 Sum of electronic and thermal Free Energies= -285.932891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.389 23.372 80.976 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.200 Rotational 0.889 2.981 26.803 Vibrational 59.612 17.410 14.973 Vibration 1 0.606 1.943 3.319 Vibration 2 0.612 1.923 2.940 Vibration 3 0.660 1.772 1.770 Vibration 4 0.667 1.751 1.680 Vibration 5 0.714 1.612 1.250 Vibration 6 0.737 1.549 1.110 Vibration 7 0.777 1.443 0.917 Vibration 8 0.865 1.228 0.634 Vibration 9 0.878 1.199 0.603 Q Log10(Q) Ln(Q) Total Bot 0.183631D-27 -27.736055 -63.864626 Total V=0 0.116883D+15 14.067753 32.392198 Vib (Bot) 0.377213D-40 -40.423414 -93.078350 Vib (Bot) 1 0.191187D+01 0.281458 0.648082 Vib (Bot) 2 0.156280D+01 0.193903 0.446477 Vib (Bot) 3 0.800247D+00 -0.096776 -0.222834 Vib (Bot) 4 0.756064D+00 -0.121441 -0.279629 Vib (Bot) 5 0.562005D+00 -0.250260 -0.576244 Vib (Bot) 6 0.504366D+00 -0.297254 -0.684453 Vib (Bot) 7 0.427747D+00 -0.368813 -0.849223 Vib (Bot) 8 0.319617D+00 -0.495371 -1.140633 Vib (Bot) 9 0.307619D+00 -0.511987 -1.178894 Vib (V=0) 0.240101D+02 1.380394 3.178474 Vib (V=0) 1 0.247617D+01 0.393780 0.906713 Vib (V=0) 2 0.214083D+01 0.330583 0.761195 Vib (V=0) 3 0.144361D+01 0.159449 0.367145 Vib (V=0) 4 0.140644D+01 0.148121 0.341062 Vib (V=0) 5 0.125223D+01 0.097684 0.224926 Vib (V=0) 6 0.121020D+01 0.082857 0.190786 Vib (V=0) 7 0.115800D+01 0.063710 0.146697 Vib (V=0) 8 0.109343D+01 0.038790 0.089316 Vib (V=0) 9 0.108705D+01 0.036250 0.083469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302846D+08 7.481223 17.226152 Rotational 0.160745D+06 5.206137 11.987572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027124 -0.000007000 -0.000002331 2 6 0.000004827 0.000003885 0.000008265 3 1 0.000008180 -0.000007241 0.000001721 4 1 0.000001344 0.000003803 0.000006035 5 1 -0.000003619 -0.000008922 0.000000395 6 6 -0.000001015 -0.000003391 -0.000008007 7 1 -0.000007985 0.000009277 -0.000005689 8 1 0.000005331 -0.000006823 -0.000009572 9 1 0.000001193 -0.000008997 0.000009905 10 6 0.000066225 0.000064582 -0.000012852 11 7 -0.000039908 -0.000033303 0.000010252 12 8 -0.000007450 -0.000005871 0.000001878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066225 RMS 0.000019288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084982 RMS 0.000017062 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 --- -0.01152 0.00279 0.00322 0.01052 0.02130 Eigenvalues --- 0.04428 0.04494 0.04717 0.04839 0.06110 Eigenvalues --- 0.07581 0.10856 0.11575 0.12054 0.12174 Eigenvalues --- 0.12413 0.14631 0.14830 0.19625 0.20069 Eigenvalues --- 0.24512 0.27812 0.32441 0.32575 0.33654 Eigenvalues --- 0.33885 0.34459 0.34678 0.67287 1.18145 Eigenvectors required to have negative eigenvalues: R3 D10 D2 D1 D11 1 0.87869 0.12895 -0.12890 -0.12858 0.12851 D12 D3 A2 A4 D9 1 0.12219 -0.12217 -0.11730 -0.11699 0.11274 Angle between quadratic step and forces= 39.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210162 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000693 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 2.92803 0.00001 0.00000 0.00014 0.00014 2.92816 R2 2.92802 0.00001 0.00000 0.00014 0.00014 2.92816 R3 3.66905 0.00000 0.00000 -0.00088 -0.00088 3.66817 R4 2.37664 -0.00001 0.00000 0.00008 0.00008 2.37672 R5 2.07320 0.00000 0.00000 0.00003 0.00003 2.07323 R6 2.06785 0.00000 0.00000 0.00003 0.00003 2.06788 R7 2.08232 0.00000 0.00000 -0.00002 -0.00002 2.08230 R8 2.06786 0.00000 0.00000 0.00002 0.00002 2.06788 R9 2.07323 0.00000 0.00000 0.00000 0.00000 2.07322 R10 2.08231 0.00000 0.00000 -0.00001 -0.00001 2.08230 R11 2.21607 0.00000 0.00000 -0.00005 -0.00005 2.21602 A1 1.95437 0.00002 0.00000 -0.00013 -0.00013 1.95424 A2 1.70616 -0.00001 0.00000 -0.00006 -0.00006 1.70610 A3 2.04296 -0.00001 0.00000 -0.00010 -0.00010 2.04286 A4 1.70636 0.00000 0.00000 -0.00026 -0.00026 1.70610 A5 2.04302 -0.00001 0.00000 -0.00016 -0.00016 2.04286 A6 1.94820 0.00001 0.00000 0.00081 0.00081 1.94901 A7 1.97894 0.00000 0.00000 0.00011 0.00011 1.97904 A8 1.90512 0.00001 0.00000 -0.00003 -0.00003 1.90508 A9 1.88714 0.00000 0.00000 -0.00003 -0.00003 1.88711 A10 1.90480 0.00000 0.00000 -0.00003 -0.00003 1.90477 A11 1.90207 0.00000 0.00000 0.00000 0.00000 1.90207 A12 1.88348 0.00000 0.00000 -0.00001 -0.00001 1.88346 A13 1.90517 0.00001 0.00000 -0.00009 -0.00009 1.90508 A14 1.97885 0.00000 0.00000 0.00018 0.00018 1.97903 A15 1.88720 -0.00001 0.00000 -0.00010 -0.00010 1.88711 A16 1.90473 0.00000 0.00000 0.00004 0.00004 1.90477 A17 1.88349 0.00000 0.00000 -0.00002 -0.00002 1.88347 A18 1.90210 0.00000 0.00000 -0.00003 -0.00003 1.90207 A19 3.28899 -0.00007 0.00000 -0.00262 -0.00262 3.28637 A20 3.29874 -0.00008 0.00000 -0.00720 -0.00720 3.29154 D1 0.87172 0.00000 0.00000 0.00099 0.00099 0.87271 D2 2.99912 0.00000 0.00000 0.00100 0.00100 3.00012 D3 -1.23939 0.00000 0.00000 0.00095 0.00095 -1.23844 D4 -0.90253 0.00000 0.00000 0.00133 0.00133 -0.90120 D5 1.22488 0.00000 0.00000 0.00134 0.00134 1.22621 D6 -3.01363 0.00000 0.00000 0.00129 0.00129 -3.01234 D7 -2.98216 0.00000 0.00000 0.00044 0.00044 -2.98172 D8 -0.85476 0.00000 0.00000 0.00045 0.00045 -0.85431 D9 1.18992 0.00000 0.00000 0.00040 0.00040 1.19032 D10 -2.99794 0.00000 0.00000 -0.00218 -0.00218 -3.00012 D11 -0.87065 0.00000 0.00000 -0.00207 -0.00207 -0.87272 D12 1.24049 0.00000 0.00000 -0.00206 -0.00206 1.23843 D13 -1.22382 -0.00001 0.00000 -0.00239 -0.00239 -1.22622 D14 0.90347 -0.00001 0.00000 -0.00228 -0.00228 0.90119 D15 3.01460 -0.00001 0.00000 -0.00227 -0.00227 3.01234 D16 0.85596 -0.00001 0.00000 -0.00166 -0.00166 0.85430 D17 2.98325 0.00000 0.00000 -0.00154 -0.00154 2.98171 D18 -1.18880 -0.00001 0.00000 -0.00153 -0.00153 -1.19033 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007277 0.001800 NO RMS Displacement 0.002103 0.001200 NO Predicted change in Energy=-4.756263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-31G(d)\C4H6N1O1(1-)\BESSELMAN\19-M ar-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C4H6ON(-1) cyanohydrin intermediate transition state with f req Cs\\-1,1\C,-0.1052835814,0.0691012035,0.0078342478\C,-0.068977978, 0.022301992,1.5561473906\H,-0.370782058,-0.9480260819,1.9696511006\H,0 .9428427574,0.2592529161,1.8989033675\H,-0.747633742,0.8016117628,1.93 86625801\C,-1.4507392896,-0.452315877,-0.55665379\H,-1.3745153568,-0.5 380149503,-1.6448886134\H,-1.7513613726,-1.4215913402,-0.139798898\H,- 2.2298757129,0.2929080271,-0.3290652278\C,0.9544688016,-1.5228451595,- 0.3273509216\N,1.7266187321,-2.3466743794,-0.644047546\O,0.3929735312, 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 2 minutes 53.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 19 09:54:35 2017.