Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535855/Gau-9918.inp" -scrdir="/scratch/webmo-13362/535855/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9919. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C3H7ON N,N-dimethylformamide ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 O 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.52 B2 1.52 B3 1.09 B4 1.09 B5 1.09 B6 1.52 B7 1.275 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 D1 -180. D2 -60. D3 60. D4 -180. D5 0. D6 180. D7 180. D8 -60. D9 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,10) 1.09 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,7) 1.52 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! R10 R(7,8) 1.275 estimate D2E/DX2 ! ! R11 R(7,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A17 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,7,9) 120.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(12,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 120.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,7,9) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,7,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.520000 3 6 0 1.316359 0.000000 2.280000 4 1 0 1.117184 -0.000000 3.351648 5 1 0 1.887930 -0.889981 2.016676 6 1 0 1.887930 0.889981 2.016676 7 6 0 -1.316359 0.000000 2.280000 8 8 0 -2.420541 0.000000 1.642500 9 1 0 -1.316359 0.000000 3.370000 10 1 0 -1.027662 0.000000 -0.363333 11 1 0 0.513831 0.889981 -0.363333 12 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 C 2.632717 1.520000 0.000000 4 H 3.532937 2.145468 1.090000 0.000000 5 H 2.902297 2.145468 1.090000 1.779963 0.000000 6 H 2.902297 2.145468 1.090000 1.779963 1.779963 7 C 2.632717 1.520000 2.632717 2.659052 3.335996 8 O 2.925205 2.423639 3.790887 3.928954 4.415314 9 H 3.617969 2.270529 2.849439 2.433611 3.590406 10 H 1.090000 2.145468 3.532937 4.289691 3.867452 11 H 1.090000 2.145468 2.902297 3.867452 3.274272 12 H 1.090000 2.145468 2.902297 3.867452 2.748198 6 7 8 9 10 6 H 0.000000 7 C 3.335996 0.000000 8 O 4.415314 1.275000 0.000000 9 H 3.590406 1.090000 2.050238 0.000000 10 H 3.867452 2.659052 2.442024 3.744479 0.000000 11 H 2.748198 3.335996 3.664147 4.251992 1.779963 12 H 3.274272 3.335996 3.664147 4.251992 1.779963 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 1.513812 -0.418250 0.000000 2 7 0 0.197454 0.341750 0.000000 3 6 0 0.197454 1.861750 -0.000000 4 1 0 -0.830208 2.225083 0.000000 5 1 0 0.711285 2.225083 0.889981 6 1 0 0.711285 2.225083 -0.889981 7 6 0 -1.118905 -0.418250 -0.000000 8 8 0 -1.118905 -1.693250 -0.000000 9 1 0 -2.062873 0.126750 -0.000000 10 1 0 1.314637 -1.489898 0.000000 11 1 0 2.085384 -0.154926 -0.889981 12 1 0 2.085384 -0.154926 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0282985 3.7852335 2.6588136 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 173.0176277223 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 89 RedAO= T EigKep= 5.85D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=19002851. 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) = -248.483437375 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0120 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12304 -14.36860 -10.29729 -10.23017 -10.21889 Alpha occ. eigenvalues -- -0.99641 -0.88782 -0.72075 -0.67225 -0.57655 Alpha occ. eigenvalues -- -0.49237 -0.45904 -0.45397 -0.41261 -0.40795 Alpha occ. eigenvalues -- -0.39965 -0.38117 -0.35622 -0.25262 -0.22949 Alpha virt. eigenvalues -- 0.00095 0.08843 0.10217 0.12474 0.13319 Alpha virt. eigenvalues -- 0.14024 0.15654 0.17608 0.19357 0.21177 Alpha virt. eigenvalues -- 0.27579 0.29068 0.45949 0.49549 0.49577 Alpha virt. eigenvalues -- 0.53086 0.56743 0.62283 0.62952 0.68716 Alpha virt. eigenvalues -- 0.70210 0.77507 0.80283 0.80711 0.84076 Alpha virt. eigenvalues -- 0.87865 0.88614 0.88626 0.90212 0.91728 Alpha virt. eigenvalues -- 0.95836 0.99826 1.01434 1.06238 1.14071 Alpha virt. eigenvalues -- 1.26304 1.33646 1.34421 1.35521 1.42319 Alpha virt. eigenvalues -- 1.52517 1.53904 1.72500 1.75367 1.77511 Alpha virt. eigenvalues -- 1.85883 1.88827 1.89598 1.95896 2.01942 Alpha virt. eigenvalues -- 2.05458 2.05470 2.19521 2.25011 2.25058 Alpha virt. eigenvalues -- 2.27330 2.33277 2.37189 2.46968 2.54280 Alpha virt. eigenvalues -- 2.56294 2.73339 2.87050 2.94507 3.76560 Alpha virt. eigenvalues -- 3.85503 4.18503 4.25046 4.30575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960033 0.284027 -0.040881 0.003389 -0.000507 -0.000507 2 N 0.284027 6.969783 0.281416 -0.030357 -0.042859 -0.042859 3 C -0.040881 0.281416 4.951601 0.376732 0.374172 0.374172 4 H 0.003389 -0.030357 0.376732 0.538079 -0.028431 -0.028431 5 H -0.000507 -0.042859 0.374172 -0.028431 0.576768 -0.045850 6 H -0.000507 -0.042859 0.374172 -0.028431 -0.045850 0.576768 7 C -0.021921 0.266834 -0.018751 -0.001377 0.000389 0.000389 8 O -0.005595 -0.073513 0.002067 0.000054 -0.000027 -0.000027 9 H 0.003349 -0.078816 0.002908 0.006315 -0.000224 -0.000224 10 H 0.370424 -0.030082 0.003502 -0.000110 -0.000076 -0.000076 11 H 0.376229 -0.041797 -0.000822 -0.000042 -0.001314 0.004947 12 H 0.376229 -0.041797 -0.000822 -0.000042 0.004947 -0.001314 7 8 9 10 11 12 1 C -0.021921 -0.005595 0.003349 0.370424 0.376229 0.376229 2 N 0.266834 -0.073513 -0.078816 -0.030082 -0.041797 -0.041797 3 C -0.018751 0.002067 0.002908 0.003502 -0.000822 -0.000822 4 H -0.001377 0.000054 0.006315 -0.000110 -0.000042 -0.000042 5 H 0.000389 -0.000027 -0.000224 -0.000076 -0.001314 0.004947 6 H 0.000389 -0.000027 -0.000224 -0.000076 0.004947 -0.001314 7 C 4.578189 0.517051 0.344947 -0.001705 0.001026 0.001026 8 O 0.517051 8.046231 -0.047137 0.019416 0.000349 0.000349 9 H 0.344947 -0.047137 0.622368 0.000732 -0.000083 -0.000083 10 H -0.001705 0.019416 0.000732 0.485181 -0.025506 -0.025506 11 H 0.001026 0.000349 -0.000083 -0.025506 0.572946 -0.043363 12 H 0.001026 0.000349 -0.000083 -0.025506 -0.043363 0.572946 Mulliken charges: 1 1 C -0.304268 2 N -0.419980 3 C -0.305295 4 H 0.164219 5 H 0.163011 6 H 0.163011 7 C 0.333906 8 O -0.459216 9 H 0.145947 10 H 0.203806 11 H 0.157430 12 H 0.157430 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.214398 2 N -0.419980 3 C 0.184945 7 C 0.479852 8 O -0.459216 Electronic spatial extent (au): = 480.3039 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2392 Y= 3.4294 Z= 0.0000 Tot= 3.6464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.1668 YY= -33.7599 ZZ= -31.1457 XY= -4.1360 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8574 YY= -2.7358 ZZ= -0.1216 XY= -4.1360 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6058 YYY= 8.8723 ZZZ= -0.0000 XYY= 6.6450 XXY= 2.8522 XXZ= 0.0000 XZZ= 0.1550 YZZ= -1.1353 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.1855 YYYY= -325.2272 ZZZZ= -42.2019 XXXY= -39.7719 XXXZ= 0.0000 YYYX= -45.8375 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -101.0357 XXZZ= -46.7089 YYZZ= -58.8757 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.8663 N-N= 1.730176277223D+02 E-N=-9.247645599966D+02 KE= 2.455431421292D+02 Symmetry A' KE= 2.345036198289D+02 Symmetry A" KE= 1.103952230023D+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 -0.001172502 -0.000000000 0.037798463 2 7 -0.043306563 -0.000000000 0.042030349 3 6 -0.034229806 0.000000000 -0.023976844 4 1 -0.002005060 -0.000000000 0.001200630 5 1 0.003251531 -0.003012823 0.000116505 6 1 0.003251531 0.003012823 0.000116505 7 6 -0.012483113 0.000000000 -0.107332126 8 8 0.068924066 -0.000000000 0.043325980 9 1 0.014655527 -0.000000000 0.003611971 10 1 -0.001571020 -0.000000000 0.005152833 11 1 0.002342704 0.003159346 -0.001022134 12 1 0.002342704 -0.003159346 -0.001022134 ------------------------------------------------------------------- Cartesian Forces: Max 0.107332126 RMS 0.026592096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091768428 RMS 0.020619207 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.07239 0.07239 0.07239 0.07239 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.25000 0.25000 0.30367 Eigenvalues --- 0.30367 0.30367 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-4.56563685D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.07571220 RMS(Int)= 0.00376072 Iteration 2 RMS(Cart)= 0.00594137 RMS(Int)= 0.00003302 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00003285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003285 ClnCor: largest displacement from symmetrization is 3.94D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.04091 0.00000 -0.09974 -0.09974 2.77264 R2 2.05980 -0.00024 0.00000 -0.00051 -0.00051 2.05929 R3 2.05980 0.00402 0.00000 0.00870 0.00870 2.06851 R4 2.05980 0.00402 0.00000 0.00870 0.00870 2.06851 R5 2.87238 -0.03702 0.00000 -0.09026 -0.09026 2.78212 R6 2.87238 -0.09177 0.00000 -0.22375 -0.22375 2.64863 R7 2.05980 0.00155 0.00000 0.00335 0.00335 2.06315 R8 2.05980 0.00414 0.00000 0.00895 0.00895 2.06875 R9 2.05980 0.00414 0.00000 0.00895 0.00895 2.06875 R10 2.40940 -0.08135 0.00000 -0.08748 -0.08748 2.32192 R11 2.05980 0.00361 0.00000 0.00781 0.00781 2.06761 A1 1.91063 -0.00808 0.00000 -0.03486 -0.03491 1.87572 A2 1.91063 0.00092 0.00000 0.00451 0.00446 1.91510 A3 1.91063 0.00092 0.00000 0.00451 0.00446 1.91510 A4 1.91063 0.00301 0.00000 0.01105 0.01100 1.92163 A5 1.91063 0.00301 0.00000 0.01105 0.01100 1.92163 A6 1.91063 0.00022 0.00000 0.00374 0.00370 1.91434 A7 2.09440 -0.00067 0.00000 -0.00193 -0.00193 2.09247 A8 2.09440 -0.00495 0.00000 -0.01425 -0.01425 2.08014 A9 2.09440 0.00562 0.00000 0.01618 0.01618 2.11057 A10 1.91063 -0.00365 0.00000 -0.01658 -0.01654 1.89409 A11 1.91063 0.00256 0.00000 0.01132 0.01128 1.92191 A12 1.91063 0.00256 0.00000 0.01132 0.01128 1.92191 A13 1.91063 -0.00004 0.00000 -0.00163 -0.00160 1.90903 A14 1.91063 -0.00004 0.00000 -0.00163 -0.00160 1.90903 A15 1.91063 -0.00138 0.00000 -0.00279 -0.00290 1.90773 A16 2.09440 0.01498 0.00000 0.04802 0.04802 2.14241 A17 2.09440 -0.02258 0.00000 -0.08652 -0.08652 2.00787 A18 2.09440 0.00761 0.00000 0.03850 0.03850 2.13290 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 -0.00070 0.00000 -0.00505 -0.00505 -1.05224 D4 2.09440 -0.00070 0.00000 -0.00505 -0.00505 2.08935 D5 1.04720 0.00070 0.00000 0.00505 0.00505 1.05224 D6 -2.09440 0.00070 0.00000 0.00505 0.00505 -2.08935 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04720 -0.00072 0.00000 -0.00522 -0.00528 -1.05248 D9 1.04720 0.00072 0.00000 0.00522 0.00528 1.05248 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 2.09440 -0.00072 0.00000 -0.00522 -0.00528 2.08911 D12 -2.09440 0.00072 0.00000 0.00522 0.00528 -2.08911 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.091768 0.000450 NO RMS Force 0.020619 0.000300 NO Maximum Displacement 0.274416 0.001800 NO RMS Displacement 0.080685 0.001200 NO Predicted change in Energy=-2.438577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009314 0.000000 0.054016 2 7 0 -0.017083 -0.000000 1.521215 3 6 0 1.255422 -0.000000 2.261624 4 1 0 1.034592 -0.000000 3.330828 5 1 0 1.836983 -0.892930 2.010810 6 1 0 1.836983 0.892930 2.010810 7 6 0 -1.244367 -0.000000 2.198153 8 8 0 -2.325518 0.000000 1.614339 9 1 0 -1.171144 -0.000000 3.289835 10 1 0 -1.047028 0.000000 -0.278641 11 1 0 0.503309 0.894911 -0.312745 12 1 0 0.503309 -0.894911 -0.312745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467220 0.000000 3 C 2.544227 1.472235 0.000000 4 H 3.439075 2.093017 1.091770 0.000000 5 H 2.834640 2.115323 1.094735 1.784265 0.000000 6 H 2.834640 2.115323 1.094735 1.784265 1.785859 7 C 2.474405 1.401596 2.500595 2.544918 3.213587 8 O 2.792742 2.310312 3.638970 3.773151 4.275620 9 H 3.438076 2.111841 2.635420 2.206117 3.388518 10 H 1.089730 2.073709 3.428443 4.166702 3.788989 11 H 1.094606 2.105964 2.827352 3.789295 3.220865 12 H 1.094606 2.105964 2.827352 3.789295 2.679105 6 7 8 9 10 6 H 0.000000 7 C 3.213587 0.000000 8 O 4.275620 1.228709 0.000000 9 H 3.388518 1.094134 2.034665 0.000000 10 H 3.788989 2.484643 2.284274 3.570633 0.000000 11 H 2.679105 3.187452 3.537907 4.072253 1.790412 12 H 3.220865 3.187452 3.537907 4.072253 1.790412 11 12 11 H 0.000000 12 H 1.789823 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 1.466698 0.324407 -0.000000 2 7 0 0.000000 0.363509 0.000000 3 6 0 -0.699383 1.659016 0.000000 4 1 0 -1.775095 1.472453 0.000000 5 1 0 -0.430120 2.232269 0.892930 6 1 0 -0.430120 2.232269 -0.892930 7 6 0 -0.715796 -0.841525 0.000000 8 8 0 -0.166816 -1.940772 0.000000 9 1 0 -1.804582 -0.733467 0.000000 10 1 0 1.766037 -0.723404 -0.000000 11 1 0 1.849647 0.825053 -0.894911 12 1 0 1.849647 0.825053 0.894911 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6769365 4.1294586 2.9013922 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6698141541 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 89 RedAO= T EigKep= 4.79D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/535855/Gau-9919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.969328 0.000000 0.000000 -0.245771 Ang= -28.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19002851. 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) = -248.509703475 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0100 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 0.001560948 -0.000000000 0.014022634 2 7 -0.014243111 -0.000000000 0.020694652 3 6 -0.015609714 0.000000000 -0.011584044 4 1 0.001295859 -0.000000000 0.001204631 5 1 0.002491915 -0.000679539 0.000830376 6 1 0.002491915 0.000679539 0.000830376 7 6 0.005528474 0.000000000 -0.037748414 8 8 0.008730168 -0.000000000 0.011243225 9 1 0.005574511 -0.000000000 0.005572567 10 1 0.000071017 0.000000000 -0.000218659 11 1 0.001054009 0.000442596 -0.002423672 12 1 0.001054009 -0.000442596 -0.002423672 ------------------------------------------------------------------- Cartesian Forces: Max 0.037748414 RMS 0.009068547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027476535 RMS 0.005920313 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.63D-02 DEPred=-2.44D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0104D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.07123 0.07217 0.07310 0.07461 0.15493 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16366 0.20579 0.24752 0.25033 0.29598 Eigenvalues --- 0.30367 0.31258 0.34788 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35161 0.76962 RFO step: Lambda=-1.78516273D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.28515. Iteration 1 RMS(Cart)= 0.03201733 RMS(Int)= 0.00075148 Iteration 2 RMS(Cart)= 0.00079188 RMS(Int)= 0.00006183 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00006183 ClnCor: largest displacement from symmetrization is 3.79D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77264 -0.00894 -0.02844 0.00692 -0.02152 2.75113 R2 2.05929 -0.00000 -0.00015 0.00021 0.00007 2.05936 R3 2.06851 0.00167 0.00248 0.00242 0.00490 2.07340 R4 2.06851 0.00167 0.00248 0.00242 0.00490 2.07340 R5 2.78212 -0.01245 -0.02574 -0.01208 -0.03782 2.74430 R6 2.64863 -0.02748 -0.06380 -0.01571 -0.07951 2.56912 R7 2.06315 0.00092 0.00095 0.00194 0.00290 2.06604 R8 2.06875 0.00169 0.00255 0.00239 0.00494 2.07369 R9 2.06875 0.00169 0.00255 0.00239 0.00494 2.07369 R10 2.32192 -0.01302 -0.02494 0.00838 -0.01657 2.30535 R11 2.06761 0.00593 0.00223 0.01846 0.02068 2.08830 A1 1.87572 -0.00042 -0.00996 0.01866 0.00858 1.88430 A2 1.91510 0.00240 0.00127 0.01577 0.01693 1.93203 A3 1.91510 0.00240 0.00127 0.01577 0.01693 1.93203 A4 1.92163 -0.00090 0.00314 -0.01221 -0.00919 1.91244 A5 1.92163 -0.00090 0.00314 -0.01221 -0.00919 1.91244 A6 1.91434 -0.00250 0.00106 -0.02465 -0.02370 1.89064 A7 2.09247 -0.00486 -0.00055 -0.02388 -0.02443 2.06804 A8 2.08014 0.00288 -0.00406 0.02153 0.01746 2.09761 A9 2.11057 0.00198 0.00461 0.00235 0.00697 2.11754 A10 1.89409 0.00129 -0.00472 0.02098 0.01613 1.91022 A11 1.92191 0.00231 0.00322 0.01122 0.01431 1.93622 A12 1.92191 0.00231 0.00322 0.01122 0.01431 1.93622 A13 1.90903 -0.00182 -0.00046 -0.01254 -0.01313 1.89591 A14 1.90903 -0.00182 -0.00046 -0.01254 -0.01313 1.89591 A15 1.90773 -0.00230 -0.00083 -0.01838 -0.01931 1.88842 A16 2.14241 0.01247 0.01369 0.04790 0.06159 2.20400 A17 2.00787 -0.01160 -0.02467 -0.02975 -0.05442 1.95345 A18 2.13290 -0.00087 0.01098 -0.01815 -0.00717 2.12573 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.05224 0.00003 -0.00144 0.00530 0.00387 -1.04837 D4 2.08935 0.00003 -0.00144 0.00530 0.00387 2.09322 D5 1.05224 -0.00003 0.00144 -0.00530 -0.00387 1.04837 D6 -2.08935 -0.00003 0.00144 -0.00530 -0.00387 -2.09322 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.05248 -0.00005 -0.00151 0.00422 0.00273 -1.04975 D9 1.05248 0.00005 0.00151 -0.00422 -0.00273 1.04975 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 2.08911 -0.00005 -0.00151 0.00422 0.00273 2.09184 D12 -2.08911 0.00005 0.00151 -0.00422 -0.00273 -2.09184 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027477 0.000450 NO RMS Force 0.005920 0.000300 NO Maximum Displacement 0.127345 0.001800 NO RMS Displacement 0.032246 0.001200 NO Predicted change in Energy=-3.129091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001050 0.000000 0.069186 2 7 0 -0.040061 -0.000000 1.524496 3 6 0 1.217279 -0.000000 2.251166 4 1 0 1.016580 -0.000000 3.325890 5 1 0 1.812075 -0.888889 2.005671 6 1 0 1.812075 0.888889 2.005671 7 6 0 -1.233144 -0.000000 2.176298 8 8 0 -2.338142 0.000000 1.659352 9 1 0 -1.103756 -0.000000 3.273778 10 1 0 -1.028323 0.000000 -0.294548 11 1 0 0.521305 0.889480 -0.304730 12 1 0 0.521305 -0.889480 -0.304730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.455834 0.000000 3 C 2.499073 1.452223 0.000000 4 H 3.411993 2.088423 1.093304 0.000000 5 H 2.797771 2.109990 1.097348 1.779301 0.000000 6 H 2.797771 2.109990 1.097348 1.779301 1.777777 7 C 2.440897 1.359519 2.451566 2.526425 3.176884 8 O 2.826770 2.302035 3.604340 3.745867 4.258446 9 H 3.389007 2.047299 2.536324 2.120977 3.301558 10 H 1.089766 2.070165 3.394611 4.158028 3.761514 11 H 1.097198 2.110066 2.794308 3.770660 3.188517 12 H 1.097198 2.110066 2.794308 3.770660 2.646515 6 7 8 9 10 6 H 0.000000 7 C 3.176884 0.000000 8 O 4.258446 1.219941 0.000000 9 H 3.301558 1.105080 2.032260 0.000000 10 H 3.761514 2.479321 2.352307 3.569123 0.000000 11 H 2.646515 3.166191 3.581233 4.029605 1.786792 12 H 3.188517 3.166191 3.581233 4.029605 1.786792 11 12 11 H 0.000000 12 H 1.778960 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 1.455831 0.351242 -0.000000 2 7 0 0.000000 0.348442 -0.000000 3 6 0 -0.695171 1.623467 -0.000000 4 1 0 -1.774555 1.449562 -0.000000 5 1 0 -0.434958 2.211973 0.888889 6 1 0 -0.434958 2.211973 -0.888889 7 6 0 -0.681276 -0.828060 0.000000 8 8 0 -0.191973 -1.945574 0.000000 9 1 0 -1.775197 -0.671414 0.000000 10 1 0 1.793900 -0.684759 -0.000000 11 1 0 1.842624 0.864136 -0.889480 12 1 0 1.842624 0.864136 0.889480 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8440122 4.1803118 2.9440011 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1923206121 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 89 RedAO= T EigKep= 4.59D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/535855/Gau-9919.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001614 Ang= -0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19002851. 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) = -248.512144773 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0094 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 0.001002573 -0.000000000 0.002044419 2 7 0.004421262 0.000000000 -0.002270169 3 6 -0.001547583 0.000000000 -0.002640631 4 1 0.000273097 -0.000000000 0.000110863 5 1 0.000464689 -0.000421845 0.000149274 6 1 0.000464689 0.000421845 0.000149274 7 6 -0.005352921 -0.000000000 0.002612497 8 8 -0.000212458 0.000000000 -0.002196129 9 1 0.000910062 -0.000000000 0.001910145 10 1 -0.000536015 0.000000000 0.000129279 11 1 0.000056302 0.000389099 0.000000589 12 1 0.000056302 -0.000389099 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.005352921 RMS 0.001542097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005200810 RMS 0.001180105 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.44D-03 DEPred=-3.13D-03 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 8.4853D-01 4.2037D-01 Trust test= 7.80D-01 RLast= 1.40D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.06962 0.07041 0.07123 0.07306 0.15546 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16334 0.22366 0.24240 0.25287 0.29839 Eigenvalues --- 0.30643 0.33908 0.34801 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34825 0.40564 0.78116 RFO step: Lambda=-1.69773708D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06873. Iteration 1 RMS(Cart)= 0.00869682 RMS(Int)= 0.00003196 Iteration 2 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 ClnCor: largest displacement from symmetrization is 1.83D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75113 -0.00216 0.00148 -0.00956 -0.00808 2.74305 R2 2.05936 0.00046 -0.00000 0.00124 0.00123 2.06059 R3 2.07340 0.00034 -0.00034 0.00140 0.00107 2.07447 R4 2.07340 0.00034 -0.00034 0.00140 0.00107 2.07447 R5 2.74430 -0.00142 0.00260 -0.00850 -0.00590 2.73841 R6 2.56912 0.00520 0.00547 0.00678 0.01224 2.58136 R7 2.06604 0.00006 -0.00020 0.00043 0.00023 2.06627 R8 2.07369 0.00056 -0.00034 0.00199 0.00165 2.07534 R9 2.07369 0.00056 -0.00034 0.00199 0.00165 2.07534 R10 2.30535 0.00112 0.00114 -0.00049 0.00065 2.30600 R11 2.08830 0.00200 -0.00142 0.00711 0.00569 2.09399 A1 1.88430 -0.00045 -0.00059 -0.00315 -0.00374 1.88056 A2 1.93203 -0.00006 -0.00116 0.00150 0.00034 1.93237 A3 1.93203 -0.00006 -0.00116 0.00150 0.00034 1.93237 A4 1.91244 0.00017 0.00063 -0.00019 0.00045 1.91288 A5 1.91244 0.00017 0.00063 -0.00019 0.00045 1.91288 A6 1.89064 0.00024 0.00163 0.00053 0.00216 1.89280 A7 2.06804 -0.00196 0.00168 -0.00933 -0.00765 2.06039 A8 2.09761 -0.00074 -0.00120 -0.00152 -0.00272 2.09489 A9 2.11754 0.00270 -0.00048 0.01085 0.01037 2.12791 A10 1.91022 0.00024 -0.00111 0.00206 0.00096 1.91118 A11 1.93622 0.00032 -0.00098 0.00351 0.00253 1.93875 A12 1.93622 0.00032 -0.00098 0.00351 0.00253 1.93875 A13 1.89591 -0.00034 0.00090 -0.00355 -0.00264 1.89327 A14 1.89591 -0.00034 0.00090 -0.00355 -0.00264 1.89327 A15 1.88842 -0.00023 0.00133 -0.00233 -0.00100 1.88742 A16 2.20400 -0.00245 -0.00423 -0.00446 -0.00869 2.19531 A17 1.95345 0.00051 0.00374 -0.00517 -0.00143 1.95202 A18 2.12573 0.00193 0.00049 0.00963 0.01012 2.13585 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04837 -0.00011 -0.00027 -0.00131 -0.00158 -1.04995 D4 2.09322 -0.00011 -0.00027 -0.00131 -0.00158 2.09164 D5 1.04837 0.00011 0.00027 0.00131 0.00158 1.04995 D6 -2.09322 0.00011 0.00027 0.00131 0.00158 -2.09164 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04975 -0.00007 -0.00019 -0.00087 -0.00106 -1.05082 D9 1.04975 0.00007 0.00019 0.00087 0.00106 1.05082 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09184 -0.00007 -0.00019 -0.00087 -0.00106 2.09078 D12 -2.09184 0.00007 0.00019 0.00087 0.00106 -2.09078 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005201 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.025606 0.001800 NO RMS Displacement 0.008697 0.001200 NO Predicted change in Energy=-9.911119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001144 0.000000 0.076460 2 7 0 -0.040028 -0.000000 1.527435 3 6 0 1.218998 -0.000000 2.244896 4 1 0 1.025856 -0.000000 3.321127 5 1 0 1.814302 -0.889276 1.998124 6 1 0 1.814302 0.889276 1.998124 7 6 0 -1.241593 -0.000000 2.177195 8 8 0 -2.340098 0.000000 1.645801 9 1 0 -1.114999 -0.000000 3.278033 10 1 0 -1.027529 0.000000 -0.285260 11 1 0 0.522894 0.890632 -0.297218 12 1 0 0.522894 -0.890632 -0.297218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.451558 0.000000 3 C 2.487022 1.449102 0.000000 4 H 3.402631 2.086490 1.093425 0.000000 5 H 2.787677 2.109715 1.098223 1.778425 0.000000 6 H 2.787677 2.109715 1.098223 1.778425 1.778552 7 C 2.440796 1.365997 2.461522 2.539667 3.187691 8 O 2.818554 2.303114 3.609165 3.759835 4.263095 9 H 3.390552 2.054302 2.552433 2.141289 3.318099 10 H 1.090417 2.064224 3.383574 4.149990 3.752420 11 H 1.097763 2.107003 2.782109 3.760135 3.178742 12 H 1.097763 2.107003 2.782109 3.760135 2.633692 6 7 8 9 10 6 H 0.000000 7 C 3.187691 0.000000 8 O 4.263095 1.220283 0.000000 9 H 3.318099 1.108093 2.040844 0.000000 10 H 3.752420 2.471742 2.334917 3.564366 0.000000 11 H 2.633692 3.166917 3.572852 4.032163 1.788066 12 H 3.178742 3.166917 3.572852 4.032163 1.788066 11 12 11 H 0.000000 12 H 1.781264 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 1.451490 0.335464 0.000000 2 7 0 0.000000 0.349525 -0.000000 3 6 0 -0.669042 1.634934 -0.000000 4 1 0 -1.751842 1.482878 -0.000000 5 1 0 -0.399801 2.220419 0.889276 6 1 0 -0.399801 2.220419 -0.889276 7 6 0 -0.695004 -0.826451 -0.000000 8 8 0 -0.205788 -1.944377 -0.000000 9 1 0 -1.790228 -0.658067 -0.000000 10 1 0 1.773812 -0.706226 0.000000 11 1 0 1.844748 0.842619 -0.890632 12 1 0 1.844748 0.842619 0.890632 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9203582 4.1656264 2.9452693 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.2016950862 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 89 RedAO= T EigKep= 4.60D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/535855/Gau-9919.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999984 0.000000 0.000000 0.005651 Ang= 0.65 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19002851. 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) = -248.512241129 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0095 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 -0.000142297 0.000000000 -0.000210654 2 7 0.000085221 -0.000000000 0.000666959 3 6 -0.000567935 0.000000000 -0.000318497 4 1 0.000204265 -0.000000000 0.000320164 5 1 0.000082853 -0.000091911 0.000030492 6 1 0.000082853 0.000091911 0.000030492 7 6 -0.000656310 0.000000000 0.000269097 8 8 0.000679511 -0.000000000 -0.000016500 9 1 0.000181379 0.000000000 -0.000091680 10 1 0.000023657 0.000000000 -0.000420502 11 1 0.000013401 0.000032363 -0.000129686 12 1 0.000013401 -0.000032363 -0.000129686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679511 RMS 0.000254807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887507 RMS 0.000226322 Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.64D-05 DEPred=-9.91D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 8.4853D-01 7.9824D-02 Trust test= 9.72D-01 RLast= 2.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.06934 0.07069 0.07107 0.07334 0.13998 Eigenvalues --- 0.15920 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16663 0.22083 0.23703 0.25435 0.29480 Eigenvalues --- 0.33740 0.33902 0.34751 0.34808 0.34813 Eigenvalues --- 0.34813 0.34813 0.35178 0.40689 0.80173 RFO step: Lambda=-9.07594935D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01831. Iteration 1 RMS(Cart)= 0.00162968 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 5.06D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74305 0.00089 0.00015 0.00217 0.00232 2.74537 R2 2.06059 0.00012 -0.00002 0.00042 0.00040 2.06098 R3 2.07447 0.00008 -0.00002 0.00031 0.00029 2.07476 R4 2.07447 0.00008 -0.00002 0.00031 0.00029 2.07476 R5 2.73841 -0.00014 0.00011 -0.00103 -0.00092 2.73749 R6 2.58136 -0.00010 -0.00022 0.00018 -0.00005 2.58132 R7 2.06627 0.00028 -0.00000 0.00081 0.00081 2.06708 R8 2.07534 0.00011 -0.00003 0.00045 0.00042 2.07576 R9 2.07534 0.00011 -0.00003 0.00045 0.00042 2.07576 R10 2.30600 -0.00060 -0.00001 -0.00087 -0.00088 2.30512 R11 2.09399 -0.00007 -0.00010 0.00026 0.00015 2.09415 A1 1.88056 0.00057 0.00007 0.00348 0.00354 1.88410 A2 1.93237 0.00004 -0.00001 0.00016 0.00015 1.93252 A3 1.93237 0.00004 -0.00001 0.00016 0.00015 1.93252 A4 1.91288 -0.00026 -0.00001 -0.00133 -0.00134 1.91154 A5 1.91288 -0.00026 -0.00001 -0.00133 -0.00134 1.91154 A6 1.89280 -0.00012 -0.00004 -0.00115 -0.00119 1.89161 A7 2.06039 -0.00008 0.00014 -0.00092 -0.00078 2.05961 A8 2.09489 0.00019 0.00005 0.00059 0.00064 2.09552 A9 2.12791 -0.00011 -0.00019 0.00033 0.00014 2.12805 A10 1.91118 0.00036 -0.00002 0.00240 0.00239 1.91357 A11 1.93875 -0.00000 -0.00005 0.00015 0.00011 1.93886 A12 1.93875 -0.00000 -0.00005 0.00015 0.00011 1.93886 A13 1.89327 -0.00017 0.00005 -0.00113 -0.00109 1.89219 A14 1.89327 -0.00017 0.00005 -0.00113 -0.00109 1.89219 A15 1.88742 -0.00003 0.00002 -0.00055 -0.00053 1.88689 A16 2.19531 -0.00034 0.00016 -0.00198 -0.00182 2.19349 A17 1.95202 -0.00003 0.00003 -0.00072 -0.00070 1.95133 A18 2.13585 0.00037 -0.00019 0.00271 0.00252 2.13837 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04995 0.00005 0.00003 0.00062 0.00065 -1.04930 D4 2.09164 0.00005 0.00003 0.00062 0.00065 2.09229 D5 1.04995 -0.00005 -0.00003 -0.00062 -0.00065 1.04930 D6 -2.09164 -0.00005 -0.00003 -0.00062 -0.00065 -2.09229 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.05082 0.00002 0.00002 0.00024 0.00026 -1.05055 D9 1.05082 -0.00002 -0.00002 -0.00024 -0.00026 1.05055 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.09078 0.00002 0.00002 0.00024 0.00026 2.09104 D12 -2.09078 -0.00002 -0.00002 -0.00024 -0.00026 -2.09104 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.007891 0.001800 NO RMS Displacement 0.001630 0.001200 NO Predicted change in Energy=-4.573213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000706 0.000000 0.076293 2 7 0 -0.040921 -0.000000 1.528483 3 6 0 1.218031 -0.000000 2.245090 4 1 0 1.027907 -0.000000 3.322293 5 1 0 1.813536 -0.889286 1.997848 6 1 0 1.813536 0.889286 1.997848 7 6 0 -1.242239 -0.000000 2.178651 8 8 0 -2.339538 0.000000 1.645842 9 1 0 -1.114483 -0.000000 3.279436 10 1 0 -1.026771 0.000000 -0.289436 11 1 0 0.523190 0.890375 -0.297424 12 1 0 0.523190 -0.890375 -0.297424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452786 0.000000 3 C 2.487079 1.448615 0.000000 4 H 3.404652 2.088097 1.093852 0.000000 5 H 2.787392 2.109537 1.098447 1.778257 0.000000 6 H 2.787392 2.109537 1.098447 1.778257 1.778573 7 C 2.442298 1.365974 2.461167 2.541944 3.187676 8 O 2.817840 2.301611 3.607685 3.761672 4.261779 9 H 3.391721 2.053868 2.551567 2.142819 3.317619 10 H 1.090626 2.068025 3.385698 4.155272 3.753643 11 H 1.097917 2.108298 2.782076 3.761629 3.178122 12 H 1.097917 2.108298 2.782076 3.761629 2.633109 6 7 8 9 10 6 H 0.000000 7 C 3.187676 0.000000 8 O 4.261779 1.219816 0.000000 9 H 3.317619 1.108174 2.041908 0.000000 10 H 3.753643 2.477474 2.338516 3.569950 0.000000 11 H 2.633109 3.168667 3.572710 4.033444 1.787515 12 H 3.178122 3.168667 3.572710 4.033444 1.787515 11 12 11 H 0.000000 12 H 1.780750 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 1.452691 0.332298 0.000000 2 7 0 0.000000 0.348951 -0.000000 3 6 0 -0.665535 1.635632 -0.000000 4 1 0 -1.749497 1.488868 -0.000000 5 1 0 -0.394606 2.220742 0.889286 6 1 0 -0.394606 2.220742 -0.889286 7 6 0 -0.697829 -0.825322 -0.000000 8 8 0 -0.209460 -1.943109 0.000000 9 1 0 -1.792604 -0.653518 -0.000000 10 1 0 1.776914 -0.709021 0.000000 11 1 0 1.847063 0.839373 -0.890375 12 1 0 1.847063 0.839373 0.890375 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9115394 4.1683109 2.9456177 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1918228628 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 89 RedAO= T EigKep= 4.60D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/535855/Gau-9919.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001039 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=19002851. 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) = -248.512244985 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0095 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 0.000007966 0.000000000 -0.000012141 2 7 0.000024425 0.000000000 -0.000062257 3 6 0.000048037 0.000000000 -0.000105505 4 1 -0.000009525 -0.000000000 0.000004449 5 1 0.000023019 0.000001016 0.000031271 6 1 0.000023019 -0.000001016 0.000031271 7 6 -0.000003308 0.000000000 -0.000020903 8 8 -0.000136832 -0.000000000 0.000091548 9 1 -0.000019975 0.000000000 -0.000108106 10 1 0.000068378 -0.000000000 0.000066313 11 1 -0.000012602 0.000002859 0.000042030 12 1 -0.000012602 -0.000002859 0.000042030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136832 RMS 0.000045286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213742 RMS 0.000059797 Search for a local minimum. Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.86D-06 DEPred=-4.57D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-03 DXNew= 8.4853D-01 2.0675D-02 Trust test= 8.43D-01 RLast= 6.89D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.06929 0.07086 0.07090 0.07309 0.13196 Eigenvalues --- 0.15811 0.16000 0.16000 0.16010 0.16163 Eigenvalues --- 0.16817 0.23558 0.24446 0.25577 0.29918 Eigenvalues --- 0.33409 0.34278 0.34586 0.34810 0.34813 Eigenvalues --- 0.34813 0.34838 0.37027 0.40587 0.81487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.24219924D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91388 0.08612 Iteration 1 RMS(Cart)= 0.00038833 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.87D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74537 -0.00014 -0.00020 -0.00008 -0.00028 2.74509 R2 2.06098 -0.00009 -0.00003 -0.00017 -0.00020 2.06078 R3 2.07476 -0.00002 -0.00003 -0.00001 -0.00004 2.07473 R4 2.07476 -0.00002 -0.00003 -0.00001 -0.00004 2.07473 R5 2.73749 0.00005 0.00008 0.00006 0.00013 2.73762 R6 2.58132 0.00012 0.00000 0.00030 0.00030 2.58161 R7 2.06708 0.00001 -0.00007 0.00011 0.00005 2.06713 R8 2.07576 0.00000 -0.00004 0.00006 0.00002 2.07579 R9 2.07576 0.00000 -0.00004 0.00006 0.00002 2.07579 R10 2.30512 0.00008 0.00008 -0.00004 0.00004 2.30516 R11 2.09415 -0.00011 -0.00001 -0.00027 -0.00029 2.09386 A1 1.88410 -0.00005 -0.00031 0.00018 -0.00012 1.88398 A2 1.93252 -0.00004 -0.00001 -0.00017 -0.00018 1.93233 A3 1.93252 -0.00004 -0.00001 -0.00017 -0.00018 1.93233 A4 1.91154 0.00004 0.00012 -0.00000 0.00011 1.91165 A5 1.91154 0.00004 0.00012 -0.00000 0.00011 1.91165 A6 1.89161 0.00005 0.00010 0.00016 0.00027 1.89187 A7 2.05961 -0.00008 0.00007 -0.00034 -0.00027 2.05934 A8 2.09552 0.00006 -0.00005 0.00028 0.00022 2.09575 A9 2.12805 0.00002 -0.00001 0.00006 0.00005 2.12810 A10 1.91357 -0.00004 -0.00021 0.00002 -0.00019 1.91338 A11 1.93886 0.00005 -0.00001 0.00031 0.00030 1.93916 A12 1.93886 0.00005 -0.00001 0.00031 0.00030 1.93916 A13 1.89219 -0.00002 0.00009 -0.00030 -0.00021 1.89198 A14 1.89219 -0.00002 0.00009 -0.00030 -0.00021 1.89198 A15 1.88689 -0.00003 0.00005 -0.00008 -0.00003 1.88686 A16 2.19349 0.00021 0.00016 0.00063 0.00079 2.19428 A17 1.95133 -0.00010 0.00006 -0.00045 -0.00039 1.95094 A18 2.13837 -0.00011 -0.00022 -0.00019 -0.00040 2.13797 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04930 -0.00001 -0.00006 0.00001 -0.00005 -1.04935 D4 2.09229 -0.00001 -0.00006 0.00001 -0.00005 2.09224 D5 1.04930 0.00001 0.00006 -0.00001 0.00005 1.04935 D6 -2.09229 0.00001 0.00006 -0.00001 0.00005 -2.09224 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.05055 -0.00002 -0.00002 -0.00016 -0.00018 -1.05074 D9 1.05055 0.00002 0.00002 0.00016 0.00018 1.05074 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09104 -0.00002 -0.00002 -0.00016 -0.00018 2.09085 D12 -2.09104 0.00002 0.00002 0.00016 0.00018 -2.09085 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.621151D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4528 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0906 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4486 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.366 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0984 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0984 -DE/DX = 0.0 ! ! R10 R(7,8) 1.2198 -DE/DX = 0.0001 ! ! R11 R(7,9) 1.1082 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 107.9512 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.725 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.725 -DE/DX = 0.0 ! ! A4 A(10,1,11) 109.5231 -DE/DX = 0.0 ! ! A5 A(10,1,12) 109.5231 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.3811 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.007 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 120.0647 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 121.9282 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.6395 -DE/DX = 0.0 ! ! A11 A(2,3,5) 111.0884 -DE/DX = 0.0001 ! ! A12 A(2,3,6) 111.0884 -DE/DX = 0.0001 ! ! A13 A(4,3,5) 108.4143 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.4143 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.1108 -DE/DX = 0.0 ! ! A16 A(2,7,8) 125.6776 -DE/DX = 0.0002 ! ! A17 A(2,7,9) 111.8028 -DE/DX = -0.0001 ! ! A18 A(8,7,9) 122.5196 -DE/DX = -0.0001 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -60.1206 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 119.8794 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 60.1206 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -119.8794 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -60.1923 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 60.1923 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 119.8077 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -119.8077 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000706 0.000000 0.076293 2 7 0 -0.040921 -0.000000 1.528483 3 6 0 1.218031 -0.000000 2.245090 4 1 0 1.027907 -0.000000 3.322293 5 1 0 1.813536 -0.889286 1.997848 6 1 0 1.813536 0.889286 1.997848 7 6 0 -1.242239 -0.000000 2.178651 8 8 0 -2.339538 0.000000 1.645842 9 1 0 -1.114483 -0.000000 3.279436 10 1 0 -1.026771 0.000000 -0.289436 11 1 0 0.523190 0.890375 -0.297424 12 1 0 0.523190 -0.890375 -0.297424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452786 0.000000 3 C 2.487079 1.448615 0.000000 4 H 3.404652 2.088097 1.093852 0.000000 5 H 2.787392 2.109537 1.098447 1.778257 0.000000 6 H 2.787392 2.109537 1.098447 1.778257 1.778573 7 C 2.442298 1.365974 2.461167 2.541944 3.187676 8 O 2.817840 2.301611 3.607685 3.761672 4.261779 9 H 3.391721 2.053868 2.551567 2.142819 3.317619 10 H 1.090626 2.068025 3.385698 4.155272 3.753643 11 H 1.097917 2.108298 2.782076 3.761629 3.178122 12 H 1.097917 2.108298 2.782076 3.761629 2.633109 6 7 8 9 10 6 H 0.000000 7 C 3.187676 0.000000 8 O 4.261779 1.219816 0.000000 9 H 3.317619 1.108174 2.041908 0.000000 10 H 3.753643 2.477474 2.338516 3.569950 0.000000 11 H 2.633109 3.168667 3.572710 4.033444 1.787515 12 H 3.178122 3.168667 3.572710 4.033444 1.787515 11 12 11 H 0.000000 12 H 1.780750 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 1.452691 0.332298 0.000000 2 7 0 0.000000 0.348951 -0.000000 3 6 0 -0.665535 1.635632 -0.000000 4 1 0 -1.749497 1.488868 -0.000000 5 1 0 -0.394606 2.220742 0.889286 6 1 0 -0.394606 2.220742 -0.889286 7 6 0 -0.697829 -0.825322 -0.000000 8 8 0 -0.209460 -1.943109 0.000000 9 1 0 -1.792604 -0.653518 -0.000000 10 1 0 1.776914 -0.709021 0.000000 11 1 0 1.847063 0.839373 -0.890375 12 1 0 1.847063 0.839373 0.890375 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9115394 4.1683109 2.9456177 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11118 -14.37007 -10.27900 -10.23180 -10.21770 Alpha occ. eigenvalues -- -1.02764 -0.93844 -0.73475 -0.70211 -0.57029 Alpha occ. eigenvalues -- -0.51538 -0.47919 -0.46602 -0.41292 -0.41204 Alpha occ. eigenvalues -- -0.40183 -0.38773 -0.37254 -0.25093 -0.24215 Alpha virt. eigenvalues -- 0.03221 0.08446 0.11608 0.13662 0.14920 Alpha virt. eigenvalues -- 0.15411 0.15529 0.17025 0.20315 0.23471 Alpha virt. eigenvalues -- 0.28985 0.37108 0.47874 0.48083 0.50534 Alpha virt. eigenvalues -- 0.55067 0.56626 0.64736 0.65567 0.70382 Alpha virt. eigenvalues -- 0.71797 0.79044 0.79347 0.80525 0.84085 Alpha virt. eigenvalues -- 0.87220 0.87275 0.88129 0.90963 0.92134 Alpha virt. eigenvalues -- 0.95465 0.99290 1.02729 1.06756 1.15450 Alpha virt. eigenvalues -- 1.30116 1.32588 1.37415 1.38505 1.40897 Alpha virt. eigenvalues -- 1.55329 1.59536 1.77531 1.78808 1.83553 Alpha virt. eigenvalues -- 1.90037 1.93156 1.96975 1.97932 2.04288 Alpha virt. eigenvalues -- 2.09210 2.11275 2.18253 2.24576 2.32254 Alpha virt. eigenvalues -- 2.32642 2.39043 2.44993 2.55141 2.59442 Alpha virt. eigenvalues -- 2.66693 2.85058 2.95166 3.11188 3.86288 Alpha virt. eigenvalues -- 3.96626 4.19799 4.27036 4.36197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990308 0.285498 -0.051985 0.004858 -0.000773 -0.000773 2 N 0.285498 6.953175 0.300570 -0.036034 -0.046130 -0.046130 3 C -0.051985 0.300570 4.963384 0.373083 0.375452 0.375452 4 H 0.004858 -0.036034 0.373083 0.534892 -0.027300 -0.027300 5 H -0.000773 -0.046130 0.375452 -0.027300 0.581490 -0.047993 6 H -0.000773 -0.046130 0.375452 -0.027300 -0.047993 0.581490 7 C -0.026862 0.271325 -0.026327 -0.001104 0.000428 0.000428 8 O -0.009419 -0.084957 0.002818 0.000074 -0.000028 -0.000028 9 H 0.006631 -0.122213 -0.001063 0.012168 -0.000192 -0.000192 10 H 0.369959 -0.039417 0.004867 -0.000179 -0.000053 -0.000053 11 H 0.377198 -0.044283 -0.001630 -0.000034 -0.001783 0.006546 12 H 0.377198 -0.044283 -0.001630 -0.000034 0.006546 -0.001783 7 8 9 10 11 12 1 C -0.026862 -0.009419 0.006631 0.369959 0.377198 0.377198 2 N 0.271325 -0.084957 -0.122213 -0.039417 -0.044283 -0.044283 3 C -0.026327 0.002818 -0.001063 0.004867 -0.001630 -0.001630 4 H -0.001104 0.000074 0.012168 -0.000179 -0.000034 -0.000034 5 H 0.000428 -0.000028 -0.000192 -0.000053 -0.001783 0.006546 6 H 0.000428 -0.000028 -0.000192 -0.000053 0.006546 -0.001783 7 C 4.487477 0.577811 0.365685 -0.001180 0.001347 0.001347 8 O 0.577811 8.010549 -0.053605 0.023696 0.000537 0.000537 9 H 0.365685 -0.053605 0.692329 0.001274 -0.000161 -0.000161 10 H -0.001180 0.023696 0.001274 0.484828 -0.023775 -0.023775 11 H 0.001347 0.000537 -0.000161 -0.023775 0.574719 -0.043394 12 H 0.001347 0.000537 -0.000161 -0.023775 -0.043394 0.574719 Mulliken charges: 1 1 C -0.321838 2 N -0.347121 3 C -0.312992 4 H 0.166910 5 H 0.160336 6 H 0.160336 7 C 0.349624 8 O -0.467984 9 H 0.099501 10 H 0.203808 11 H 0.154711 12 H 0.154711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191392 2 N -0.347121 3 C 0.174589 7 C 0.449124 8 O -0.467984 Electronic spatial extent (au): = 443.7190 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1326 Y= 3.8263 Z= -0.0000 Tot= 3.8286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4424 YY= -36.1892 ZZ= -30.7524 XY= -0.6134 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0190 YY= -4.7279 ZZ= 0.7089 XY= -0.6134 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3406 YYY= 13.3589 ZZZ= 0.0000 XYY= 0.6364 XXY= -1.7958 XXZ= 0.0000 XZZ= 0.5556 YZZ= -1.0044 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.9487 YYYY= -354.4036 ZZZZ= -41.8071 XXXY= -4.1362 XXXZ= 0.0000 YYYX= -9.2349 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -85.1099 XXZZ= -39.4673 YYZZ= -58.6880 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.2679 N-N= 1.811918228628D+02 E-N=-9.413478361878D+02 KE= 2.461812960092D+02 Symmetry A' KE= 2.350719219754D+02 Symmetry A" KE= 1.110937403381D+01 B after Tr= -0.018143 -0.000000 0.008481 Rot= 0.999999 0.000000 -0.001486 -0.000000 Ang= -0.17 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 O,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.45278609 B2=1.44861499 B3=1.09385231 B4=1.09844695 B5=1.09844695 B6=1.36597356 B7=1.21981594 B8=1.10817387 B9=1.09062626 B10=1.09791675 B11=1.09791675 A1=118.00702168 A2=109.63948357 A3=111.08843548 A4=111.08843548 A5=120.06473652 A6=125.67762754 A7=111.80276365 A8=107.95118783 A9=110.72499222 A10=110.72499222 D1=180. D2=-60.19225159 D3=60.19225159 D4=180. D5=0. D6=180. D7=180. D8=-60.12064234 D9=60.12064234 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C3H7N1O1\BESSELMAN\21-Oct-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H7ON N,N-dimethy lformamide\\0,1\C,0.0007058622,0.0000000007,0.0762930341\N,-0.04092099 14,-0.0000000005,1.5284826307\C,1.2180306442,-0.0000000016,2.245090040 3\H,1.0279072193,-0.0000000024,3.3222928842\H,1.8135360788,-0.88928635 85,1.9978477563\H,1.8135360795,0.8892863553,1.9978477578\C,-1.24223895 16,-0.0000000007,2.1786510104\O,-2.3395379276,0.0000000002,1.645841586 8\H,-1.1144834795,-0.0000000016,3.2794361241\H,-1.0267706876,0.0000000 013,-0.2894357987\H,0.5231900342,0.8903748798,-0.2974235123\H,0.523190 0335,-0.8903748783,-0.2974235138\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-248.512245\RMSD=7.658e-09\RMSF=4.529e-05\Dipole=1.502068,0.,0.1124 877\Quadrupole=-3.5411668,0.5270634,3.0141034,0.,0.1939653,0.\PG=CS [S G(C3H3N1O1),X(H4)]\\@ The archive entry for this job was punched. NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 3 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:04:56 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/535855/Gau-9919.chk" ---------------------------- C3H7ON N,N-dimethylformamide ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0007058622,0.0000000007,0.0762930341 N,0,-0.0409209914,-0.0000000005,1.5284826307 C,0,1.2180306442,-0.0000000016,2.2450900403 H,0,1.0279072193,-0.0000000024,3.3222928842 H,0,1.8135360788,-0.8892863585,1.9978477563 H,0,1.8135360795,0.8892863553,1.9978477578 C,0,-1.2422389516,-0.0000000007,2.1786510104 O,0,-2.3395379276,0.0000000002,1.6458415868 H,0,-1.1144834795,-0.0000000016,3.2794361241 H,0,-1.0267706876,0.0000000013,-0.2894357987 H,0,0.5231900342,0.8903748798,-0.2974235123 H,0,0.5231900335,-0.8903748783,-0.2974235138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4528 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0979 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4486 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.366 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0984 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0984 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.2198 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 107.9512 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.725 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.725 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 109.5231 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 109.5231 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.3811 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.007 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.0647 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.9282 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.6395 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 111.0884 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 111.0884 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 108.4143 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 108.4143 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 108.1108 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 125.6776 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 111.8028 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 122.5196 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -60.1206 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) 119.8794 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 60.1206 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) -119.8794 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -60.1923 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 60.1923 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 119.8077 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -119.8077 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000706 0.000000 0.076293 2 7 0 -0.040921 -0.000000 1.528483 3 6 0 1.218031 -0.000000 2.245090 4 1 0 1.027907 -0.000000 3.322293 5 1 0 1.813536 -0.889286 1.997848 6 1 0 1.813536 0.889286 1.997848 7 6 0 -1.242239 -0.000000 2.178651 8 8 0 -2.339538 0.000000 1.645842 9 1 0 -1.114483 -0.000000 3.279436 10 1 0 -1.026771 0.000000 -0.289436 11 1 0 0.523190 0.890375 -0.297424 12 1 0 0.523190 -0.890375 -0.297424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452786 0.000000 3 C 2.487079 1.448615 0.000000 4 H 3.404652 2.088097 1.093852 0.000000 5 H 2.787392 2.109537 1.098447 1.778257 0.000000 6 H 2.787392 2.109537 1.098447 1.778257 1.778573 7 C 2.442298 1.365974 2.461167 2.541944 3.187676 8 O 2.817840 2.301611 3.607685 3.761672 4.261779 9 H 3.391721 2.053868 2.551567 2.142819 3.317619 10 H 1.090626 2.068025 3.385698 4.155272 3.753643 11 H 1.097917 2.108298 2.782076 3.761629 3.178122 12 H 1.097917 2.108298 2.782076 3.761629 2.633109 6 7 8 9 10 6 H 0.000000 7 C 3.187676 0.000000 8 O 4.261779 1.219816 0.000000 9 H 3.317619 1.108174 2.041908 0.000000 10 H 3.753643 2.477474 2.338516 3.569950 0.000000 11 H 2.633109 3.168667 3.572710 4.033444 1.787515 12 H 3.178122 3.168667 3.572710 4.033444 1.787515 11 12 11 H 0.000000 12 H 1.780750 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 1.452691 0.332298 -0.000000 2 7 0 0.000000 0.348951 0.000000 3 6 0 -0.665535 1.635632 0.000000 4 1 0 -1.749497 1.488868 0.000000 5 1 0 -0.394606 2.220742 0.889286 6 1 0 -0.394606 2.220742 -0.889286 7 6 0 -0.697829 -0.825322 -0.000000 8 8 0 -0.209460 -1.943109 -0.000000 9 1 0 -1.792604 -0.653518 0.000000 10 1 0 1.776914 -0.709021 -0.000000 11 1 0 1.847063 0.839373 -0.890375 12 1 0 1.847063 0.839373 0.890375 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9115394 4.1683109 2.9456177 Standard basis: 6-31G(d) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 65 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 89 basis functions, 168 primitive gaussians, 89 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.1918228628 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 89 RedAO= T EigKep= 4.60D-03 NBF= 65 24 NBsUse= 89 1.00D-06 EigRej= -1.00D+00 NBFU= 65 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/535855/Gau-9919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=19002851. 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) = -248.512244985 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 89 NOA= 20 NOB= 20 NVA= 69 NVB= 69 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 symmetry-blocked form, NReq=18972689. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 4.18D-15 3.03D-09 XBig12= 4.89D+01 5.11D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.18D-15 3.03D-09 XBig12= 1.22D+01 9.93D-01. 33 vectors produced by pass 2 Test12= 4.18D-15 3.03D-09 XBig12= 8.39D-02 6.12D-02. 33 vectors produced by pass 3 Test12= 4.18D-15 3.03D-09 XBig12= 2.17D-04 4.42D-03. 33 vectors produced by pass 4 Test12= 4.18D-15 3.03D-09 XBig12= 2.11D-07 1.01D-04. 18 vectors produced by pass 5 Test12= 4.18D-15 3.03D-09 XBig12= 1.55D-10 2.07D-06. 3 vectors produced by pass 6 Test12= 4.18D-15 3.03D-09 XBig12= 9.97D-14 5.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 186 with 33 vectors. Isotropic polarizability for W= 0.000000 42.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11118 -14.37007 -10.27900 -10.23180 -10.21770 Alpha occ. eigenvalues -- -1.02764 -0.93844 -0.73475 -0.70211 -0.57029 Alpha occ. eigenvalues -- -0.51538 -0.47919 -0.46602 -0.41292 -0.41204 Alpha occ. eigenvalues -- -0.40183 -0.38773 -0.37254 -0.25093 -0.24215 Alpha virt. eigenvalues -- 0.03221 0.08446 0.11608 0.13662 0.14920 Alpha virt. eigenvalues -- 0.15411 0.15529 0.17025 0.20315 0.23471 Alpha virt. eigenvalues -- 0.28985 0.37108 0.47874 0.48083 0.50534 Alpha virt. eigenvalues -- 0.55067 0.56626 0.64736 0.65567 0.70382 Alpha virt. eigenvalues -- 0.71797 0.79044 0.79347 0.80525 0.84085 Alpha virt. eigenvalues -- 0.87220 0.87275 0.88129 0.90963 0.92134 Alpha virt. eigenvalues -- 0.95465 0.99290 1.02729 1.06756 1.15450 Alpha virt. eigenvalues -- 1.30116 1.32588 1.37415 1.38505 1.40897 Alpha virt. eigenvalues -- 1.55329 1.59536 1.77531 1.78808 1.83553 Alpha virt. eigenvalues -- 1.90037 1.93156 1.96975 1.97932 2.04288 Alpha virt. eigenvalues -- 2.09210 2.11275 2.18253 2.24576 2.32254 Alpha virt. eigenvalues -- 2.32642 2.39043 2.44993 2.55141 2.59442 Alpha virt. eigenvalues -- 2.66693 2.85058 2.95166 3.11188 3.86288 Alpha virt. eigenvalues -- 3.96626 4.19799 4.27036 4.36197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990308 0.285498 -0.051985 0.004858 -0.000773 -0.000773 2 N 0.285498 6.953175 0.300570 -0.036034 -0.046130 -0.046130 3 C -0.051985 0.300570 4.963385 0.373083 0.375452 0.375452 4 H 0.004858 -0.036034 0.373083 0.534892 -0.027300 -0.027300 5 H -0.000773 -0.046130 0.375452 -0.027300 0.581490 -0.047993 6 H -0.000773 -0.046130 0.375452 -0.027300 -0.047993 0.581490 7 C -0.026862 0.271325 -0.026327 -0.001104 0.000428 0.000428 8 O -0.009419 -0.084957 0.002818 0.000074 -0.000028 -0.000028 9 H 0.006631 -0.122213 -0.001063 0.012168 -0.000192 -0.000192 10 H 0.369959 -0.039417 0.004867 -0.000179 -0.000053 -0.000053 11 H 0.377198 -0.044283 -0.001630 -0.000034 -0.001783 0.006546 12 H 0.377198 -0.044283 -0.001630 -0.000034 0.006546 -0.001783 7 8 9 10 11 12 1 C -0.026862 -0.009419 0.006631 0.369959 0.377198 0.377198 2 N 0.271325 -0.084957 -0.122213 -0.039417 -0.044283 -0.044283 3 C -0.026327 0.002818 -0.001063 0.004867 -0.001630 -0.001630 4 H -0.001104 0.000074 0.012168 -0.000179 -0.000034 -0.000034 5 H 0.000428 -0.000028 -0.000192 -0.000053 -0.001783 0.006546 6 H 0.000428 -0.000028 -0.000192 -0.000053 0.006546 -0.001783 7 C 4.487478 0.577811 0.365685 -0.001180 0.001347 0.001347 8 O 0.577811 8.010550 -0.053605 0.023696 0.000537 0.000537 9 H 0.365685 -0.053605 0.692329 0.001274 -0.000161 -0.000161 10 H -0.001180 0.023696 0.001274 0.484828 -0.023775 -0.023775 11 H 0.001347 0.000537 -0.000161 -0.023775 0.574719 -0.043394 12 H 0.001347 0.000537 -0.000161 -0.023775 -0.043394 0.574719 Mulliken charges: 1 1 C -0.321838 2 N -0.347121 3 C -0.312992 4 H 0.166910 5 H 0.160336 6 H 0.160336 7 C 0.349623 8 O -0.467985 9 H 0.099501 10 H 0.203808 11 H 0.154711 12 H 0.154711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191392 2 N -0.347121 3 C 0.174589 7 C 0.449124 8 O -0.467985 APT charges: 1 1 C 0.287715 2 N -0.728051 3 C 0.367719 4 H 0.006178 5 H -0.048997 6 H -0.048997 7 C 1.004617 8 O -0.765906 9 H -0.057337 10 H 0.062553 11 H -0.039747 12 H -0.039747 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.270774 2 N -0.728051 3 C 0.275902 7 C 0.947281 8 O -0.765906 Electronic spatial extent (au): = 443.7190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1326 Y= 3.8263 Z= 0.0000 Tot= 3.8286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4424 YY= -36.1892 ZZ= -30.7524 XY= -0.6134 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0190 YY= -4.7279 ZZ= 0.7089 XY= -0.6134 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3406 YYY= 13.3589 ZZZ= 0.0000 XYY= 0.6364 XXY= -1.7958 XXZ= -0.0000 XZZ= 0.5556 YZZ= -1.0044 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.9487 YYYY= -354.4035 ZZZZ= -41.8071 XXXY= -4.1362 XXXZ= -0.0000 YYYX= -9.2349 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -85.1099 XXZZ= -39.4672 YYZZ= -58.6880 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.2679 N-N= 1.811918228628D+02 E-N=-9.413478412127D+02 KE= 2.461812979439D+02 Symmetry A' KE= 2.350719234157D+02 Symmetry A" KE= 1.110937452819D+01 Exact polarizability: 44.310 1.621 52.840 0.000 0.000 29.558 Approx polarizability: 57.026 1.203 80.930 -0.000 0.000 40.451 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.7839 -0.0012 -0.0012 -0.0001 0.5733 12.4332 Low frequencies --- 119.8217 177.2186 232.4877 Diagonal vibrational polarizability: 5.0648964 7.7489160 5.5804674 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 -- 119.8214 177.2184 232.4875 Red. masses -- 1.5799 1.1409 1.4446 Frc consts -- 0.0134 0.0211 0.0460 IR Inten -- 0.0422 0.1943 1.7468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 0.05 2 7 -0.00 -0.00 0.16 -0.00 -0.00 -0.07 0.00 0.00 -0.15 3 6 0.00 0.00 -0.06 0.00 0.00 0.06 -0.00 -0.00 0.06 4 1 0.00 0.00 0.17 0.00 0.00 -0.25 -0.00 0.00 0.62 5 1 0.16 0.22 -0.25 -0.23 -0.20 0.27 0.45 0.03 -0.10 6 1 -0.16 -0.22 -0.25 0.23 0.20 0.27 -0.45 -0.03 -0.10 7 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.02 0.00 -0.00 -0.06 8 8 0.00 0.00 -0.11 0.00 -0.00 0.03 -0.00 0.00 0.05 9 1 -0.00 -0.00 0.08 0.00 0.00 -0.03 -0.00 -0.00 -0.10 10 1 -0.00 -0.00 0.43 0.00 0.00 0.44 0.00 -0.00 0.25 11 1 -0.07 -0.40 -0.25 0.05 -0.39 -0.22 0.14 -0.13 0.04 12 1 0.07 0.40 -0.25 -0.05 0.39 -0.22 -0.14 0.13 0.04 4 5 6 A' A" A' Frequencies -- 323.9543 337.2337 395.0593 Red. masses -- 3.8739 2.3597 2.4030 Frc consts -- 0.2395 0.1581 0.2210 IR Inten -- 11.7748 16.8360 1.5926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.28 0.00 0.00 0.00 0.08 -0.13 0.13 -0.00 2 7 -0.13 0.05 -0.00 0.00 -0.00 -0.16 -0.11 -0.07 0.00 3 6 0.00 0.12 -0.00 0.00 -0.00 -0.05 0.20 0.08 0.00 4 1 -0.02 0.23 -0.00 0.00 -0.00 -0.09 0.15 0.45 0.00 5 1 0.06 0.09 -0.00 -0.01 -0.04 -0.01 0.42 -0.01 -0.01 6 1 0.06 0.09 0.00 0.01 0.04 -0.01 0.42 -0.01 0.01 7 6 -0.03 0.01 0.00 -0.00 -0.00 0.24 -0.05 -0.11 -0.00 8 8 0.27 0.13 -0.00 -0.00 -0.00 -0.14 0.05 -0.08 0.00 9 1 -0.06 -0.21 0.00 0.00 0.00 0.86 -0.06 -0.17 -0.00 10 1 -0.44 -0.37 0.00 0.00 0.00 0.13 0.10 0.21 -0.00 11 1 -0.01 -0.40 -0.00 0.18 -0.00 0.16 -0.24 0.23 0.01 12 1 -0.01 -0.40 0.00 -0.18 0.00 0.16 -0.24 0.23 -0.01 7 8 9 A' A' A" Frequencies -- 663.0417 881.6210 1019.5889 Red. masses -- 5.1623 3.8933 1.6033 Frc consts -- 1.3371 1.7829 0.9820 IR Inten -- 7.5876 1.5902 0.5188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.00 0.34 -0.02 0.00 -0.00 -0.00 -0.01 2 7 0.01 -0.16 0.00 -0.07 -0.09 0.00 0.00 0.00 0.05 3 6 0.13 -0.36 0.00 -0.09 0.14 -0.00 0.00 0.00 0.00 4 1 0.13 -0.34 0.00 -0.11 0.26 0.00 0.00 -0.00 -0.02 5 1 0.12 -0.33 -0.00 -0.06 0.13 -0.00 -0.01 0.01 -0.00 6 1 0.12 -0.33 0.00 -0.06 0.13 0.00 0.01 -0.01 -0.00 7 6 -0.19 0.14 -0.00 -0.29 -0.11 -0.00 -0.00 -0.00 -0.22 8 8 0.07 0.32 0.00 0.06 0.05 0.00 -0.00 -0.00 0.06 9 1 -0.19 0.14 -0.00 -0.31 -0.27 0.00 0.00 0.00 0.96 10 1 0.24 0.11 -0.00 0.60 0.06 -0.00 0.00 0.00 0.04 11 1 -0.21 0.17 0.01 0.19 0.10 0.01 0.09 0.02 0.03 12 1 -0.21 0.17 -0.01 0.19 0.10 -0.01 -0.09 -0.02 0.03 10 11 12 A' A' A" Frequencies -- 1093.3660 1108.0151 1141.2308 Red. masses -- 1.3619 1.7601 1.2183 Frc consts -- 0.9592 1.2732 0.9349 IR Inten -- 2.9281 116.1993 0.0441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.00 0.01 -0.10 0.00 0.00 -0.00 -0.09 2 7 0.05 -0.02 -0.00 -0.02 -0.09 0.00 -0.00 -0.00 -0.00 3 6 0.06 0.10 0.00 -0.14 0.02 -0.00 -0.00 0.00 0.10 4 1 0.13 -0.45 -0.00 -0.20 0.53 0.00 -0.00 0.00 -0.20 5 1 -0.31 0.20 0.05 0.26 -0.11 -0.04 -0.15 0.44 -0.14 6 1 -0.31 0.20 -0.05 0.26 -0.11 0.04 0.15 -0.44 -0.14 7 6 -0.00 -0.00 0.00 0.14 0.08 -0.00 0.00 0.00 0.01 8 8 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.00 -0.00 0.00 9 1 0.00 0.01 -0.00 0.15 0.22 0.00 0.00 0.00 -0.12 10 1 0.46 0.08 -0.00 0.45 0.04 -0.00 0.00 0.00 0.19 11 1 -0.30 0.19 0.05 -0.24 0.16 0.04 0.44 0.05 0.13 12 1 -0.30 0.19 -0.05 -0.24 0.16 -0.04 -0.44 -0.05 0.13 13 14 15 A" A' A' Frequencies -- 1189.6538 1292.2269 1430.8964 Red. masses -- 1.3620 4.4629 1.8712 Frc consts -- 1.1357 4.3908 2.2573 IR Inten -- 2.1998 39.0136 82.9557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 -0.17 0.11 -0.00 0.09 0.06 0.00 2 7 0.00 0.00 0.10 0.32 -0.27 -0.00 -0.17 -0.13 -0.00 3 6 0.00 0.00 -0.10 -0.12 0.15 0.00 0.07 0.05 -0.00 4 1 0.00 -0.00 0.20 -0.13 0.28 -0.00 0.08 -0.12 0.00 5 1 0.12 -0.42 0.14 -0.03 0.12 -0.02 -0.28 -0.04 0.15 6 1 -0.12 0.42 0.14 -0.03 0.12 0.02 -0.28 -0.04 -0.15 7 6 0.00 0.00 0.03 -0.12 -0.06 0.00 0.06 0.04 -0.00 8 8 -0.00 -0.00 -0.01 0.04 0.05 -0.00 0.02 -0.01 -0.00 9 1 0.00 -0.00 -0.10 -0.03 0.50 -0.00 0.15 0.74 0.00 10 1 0.00 0.00 0.20 -0.41 0.02 0.00 -0.20 -0.04 -0.00 11 1 0.45 0.07 0.14 0.15 -0.24 -0.07 -0.05 -0.14 -0.15 12 1 -0.45 -0.07 0.14 0.15 -0.24 0.07 -0.05 -0.14 0.15 16 17 18 A' A' A' Frequencies -- 1451.4542 1456.6742 1492.8101 Red. masses -- 1.4661 1.2487 1.1959 Frc consts -- 1.8197 1.5611 1.5701 IR Inten -- 14.1772 8.5394 7.9845 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 -0.09 -0.02 0.00 -0.03 0.02 -0.00 2 7 0.05 0.09 -0.00 -0.02 0.07 -0.00 -0.01 -0.02 0.00 3 6 0.01 -0.09 -0.00 0.00 -0.03 -0.00 0.06 -0.08 0.00 4 1 -0.05 0.36 0.00 -0.01 0.02 0.00 -0.04 0.58 -0.00 5 1 -0.10 0.18 -0.12 0.03 -0.03 -0.01 -0.38 0.28 -0.09 6 1 -0.10 0.18 0.12 0.03 -0.03 0.01 -0.38 0.28 0.09 7 6 -0.09 -0.02 0.00 -0.04 -0.03 0.00 0.05 0.00 -0.00 8 8 0.05 -0.06 0.00 0.03 -0.03 0.00 -0.03 0.03 0.00 9 1 -0.01 0.54 -0.00 0.03 0.54 -0.00 0.02 -0.26 -0.00 10 1 -0.31 -0.16 -0.00 0.55 0.19 -0.00 0.19 0.09 0.00 11 1 -0.27 0.28 0.05 0.38 -0.11 0.14 0.04 -0.18 -0.08 12 1 -0.27 0.28 -0.05 0.38 -0.11 -0.14 0.04 -0.18 0.08 19 20 21 A" A" A' Frequencies -- 1504.8806 1527.3975 1532.5706 Red. masses -- 1.0422 1.0443 1.0647 Frc consts -- 1.3906 1.4355 1.4734 IR Inten -- 3.6535 14.1976 15.1666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 -0.00 -0.00 -0.05 -0.02 -0.03 0.00 2 7 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.03 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.01 0.03 0.02 0.00 4 1 0.00 0.00 0.69 -0.00 0.00 0.18 -0.01 0.23 -0.00 5 1 -0.46 0.10 0.05 -0.12 0.03 0.01 -0.23 -0.23 0.23 6 1 0.46 -0.10 0.05 0.12 -0.03 0.01 -0.23 -0.23 -0.23 7 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 9 1 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.10 0.00 10 1 0.00 0.00 -0.19 -0.00 -0.00 0.71 -0.20 -0.08 -0.00 11 1 0.07 -0.10 -0.02 -0.28 0.36 0.05 0.25 0.34 0.32 12 1 -0.07 0.10 -0.02 0.28 -0.36 0.05 0.25 0.34 -0.32 22 23 24 A' A' A' Frequencies -- 1565.5184 1803.0254 2962.5599 Red. masses -- 1.1646 8.0811 1.0846 Frc consts -- 1.6817 15.4784 5.6086 IR Inten -- 14.6379 396.4874 99.0510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 0.03 -0.00 -0.00 -0.00 0.00 2 7 -0.06 -0.07 0.00 0.00 -0.12 -0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 4 1 0.03 -0.25 0.00 0.02 0.02 -0.00 -0.05 -0.01 -0.00 5 1 0.14 0.43 -0.32 -0.06 0.08 -0.06 0.01 0.02 0.03 6 1 0.14 0.43 0.32 -0.06 0.08 0.06 0.01 0.02 -0.03 7 6 0.04 0.00 0.00 -0.18 0.62 0.00 -0.08 0.01 0.00 8 8 -0.01 0.02 0.00 0.15 -0.36 -0.00 0.00 -0.00 -0.00 9 1 0.05 0.02 -0.00 -0.32 -0.44 0.00 0.98 -0.13 -0.00 10 1 -0.16 -0.05 -0.00 0.07 0.07 0.00 0.01 -0.02 0.00 11 1 0.23 0.20 0.21 0.18 -0.05 0.06 0.01 0.01 -0.02 12 1 0.23 0.20 -0.21 0.18 -0.05 -0.06 0.01 0.01 0.02 25 26 27 A' A' A" Frequencies -- 3025.7453 3035.7446 3072.8460 Red. masses -- 1.0360 1.0380 1.1050 Frc consts -- 5.5880 5.6363 6.1477 IR Inten -- 46.9616 58.4545 51.1454 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 0.04 0.03 0.00 0.00 0.00 -0.02 2 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.05 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.09 4 1 -0.32 -0.05 -0.00 0.14 0.02 -0.00 -0.00 0.00 -0.02 5 1 0.15 0.31 0.50 -0.06 -0.13 -0.21 0.19 0.37 0.56 6 1 0.15 0.31 -0.50 -0.06 -0.13 0.21 -0.19 -0.37 0.56 7 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 -0.04 0.01 -0.00 0.06 -0.01 -0.00 0.00 -0.00 -0.00 10 1 -0.03 0.11 -0.00 -0.08 0.26 0.00 0.00 -0.00 -0.00 11 1 -0.09 -0.12 0.22 -0.21 -0.28 0.51 -0.04 -0.06 0.10 12 1 -0.09 -0.12 -0.22 -0.21 -0.28 -0.51 0.04 0.06 0.10 28 29 30 A" A' A' Frequencies -- 3082.0806 3133.0618 3176.7184 Red. masses -- 1.1052 1.0992 1.0974 Frc consts -- 6.1854 6.3570 6.5246 IR Inten -- 25.4349 18.3927 1.0719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 0.00 -0.00 0.00 0.01 -0.09 -0.00 2 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.02 -0.09 -0.03 -0.00 0.00 0.00 -0.00 4 1 0.00 0.00 0.01 0.93 0.13 -0.00 -0.03 -0.01 -0.00 5 1 -0.03 -0.06 -0.10 0.05 0.12 0.20 -0.00 -0.00 -0.00 6 1 0.03 0.06 -0.10 0.05 0.12 -0.20 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.00 10 1 -0.00 0.00 -0.02 -0.01 0.03 0.00 -0.29 0.91 0.00 11 1 -0.24 -0.33 0.56 0.01 0.00 -0.01 0.06 0.08 -0.16 12 1 0.24 0.33 0.56 0.01 0.00 0.01 0.06 0.08 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 73.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 202.517334 432.967033 612.686842 X 0.073024 0.997330 0.000000 Y 0.997330 -0.073024 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42769 0.20005 0.14137 Rotational constants (GHZ): 8.91154 4.16831 2.94562 Zero-point vibrational energy 270526.5 (Joules/Mol) 64.65739 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.40 254.98 334.50 466.10 485.20 (Kelvin) 568.40 953.97 1268.46 1466.96 1573.11 1594.19 1641.98 1711.65 1859.23 2058.74 2088.32 2095.83 2147.82 2165.19 2197.58 2205.03 2252.43 2594.15 4262.46 4353.37 4367.76 4421.14 4434.43 4507.78 4570.59 Zero-point correction= 0.103038 (Hartree/Particle) Thermal correction to Energy= 0.109120 Thermal correction to Enthalpy= 0.110064 Thermal correction to Gibbs Free Energy= 0.073942 Sum of electronic and zero-point Energies= -248.409207 Sum of electronic and thermal Energies= -248.403125 Sum of electronic and thermal Enthalpies= -248.402180 Sum of electronic and thermal Free Energies= -248.438303 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.474 19.860 76.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.782 Rotational 0.889 2.981 25.488 Vibrational 66.697 13.898 11.756 Vibration 1 0.609 1.933 3.103 Vibration 2 0.628 1.870 2.358 Vibration 3 0.653 1.791 1.860 Vibration 4 0.709 1.628 1.290 Vibration 5 0.718 1.601 1.225 Vibration 6 0.762 1.481 0.981 Q Log10(Q) Ln(Q) Total Bot 0.975123D-34 -34.010941 -78.313085 Total V=0 0.241690D+14 13.383258 30.816091 Vib (Bot) 0.478880D-46 -46.319773 -106.655219 Vib (Bot) 1 0.170559D+01 0.231874 0.533909 Vib (Bot) 2 0.113443D+01 0.054778 0.126131 Vib (Bot) 3 0.846251D+00 -0.072501 -0.166939 Vib (Bot) 4 0.578897D+00 -0.237399 -0.546632 Vib (Bot) 5 0.551571D+00 -0.258398 -0.594984 Vib (Bot) 6 0.452788D+00 -0.344105 -0.792330 Vib (V=0) 0.118693D+02 1.074426 2.473957 Vib (V=0) 1 0.227737D+01 0.357433 0.823019 Vib (V=0) 2 0.173973D+01 0.240482 0.553730 Vib (V=0) 3 0.148292D+01 0.171119 0.394016 Vib (V=0) 4 0.126493D+01 0.102067 0.235018 Vib (V=0) 5 0.124447D+01 0.094983 0.218707 Vib (V=0) 6 0.117455D+01 0.069871 0.160885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245419D+08 7.389909 17.015894 Rotational 0.829704D+05 4.918923 11.326240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007955 0.000000000 -0.000012153 2 7 0.000024435 0.000000000 -0.000062297 3 6 0.000048065 0.000000000 -0.000105476 4 1 -0.000009526 -0.000000000 0.000004440 5 1 0.000023010 0.000001020 0.000031269 6 1 0.000023010 -0.000001020 0.000031269 7 6 -0.000003189 0.000000000 -0.000020818 8 8 -0.000136953 -0.000000000 0.000091490 9 1 -0.000019984 0.000000000 -0.000108107 10 1 0.000068381 -0.000000000 0.000066312 11 1 -0.000012602 0.000002861 0.000042036 12 1 -0.000012602 -0.000002861 0.000042036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136953 RMS 0.000045292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213736 RMS 0.000059802 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00127 0.00226 0.00467 0.01833 0.06310 Eigenvalues --- 0.06403 0.06469 0.06553 0.08604 0.13054 Eigenvalues --- 0.13565 0.15071 0.16295 0.17269 0.17805 Eigenvalues --- 0.18283 0.21569 0.22347 0.27223 0.32113 Eigenvalues --- 0.32726 0.32922 0.32995 0.33323 0.34602 Eigenvalues --- 0.35549 0.37458 0.39452 0.46182 0.84890 Angle between quadratic step and forces= 26.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033561 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74537 -0.00014 0.00000 -0.00029 -0.00029 2.74508 R2 2.06098 -0.00009 0.00000 -0.00020 -0.00020 2.06078 R3 2.07476 -0.00002 0.00000 -0.00006 -0.00006 2.07470 R4 2.07476 -0.00002 0.00000 -0.00006 -0.00006 2.07470 R5 2.73749 0.00005 0.00000 0.00010 0.00010 2.73758 R6 2.58132 0.00012 0.00000 0.00018 0.00018 2.58149 R7 2.06708 0.00001 0.00000 0.00004 0.00004 2.06712 R8 2.07576 0.00000 0.00000 0.00001 0.00001 2.07577 R9 2.07576 0.00000 0.00000 0.00001 0.00001 2.07577 R10 2.30512 0.00008 0.00000 0.00006 0.00006 2.30518 R11 2.09415 -0.00011 0.00000 -0.00032 -0.00032 2.09382 A1 1.88410 -0.00005 0.00000 -0.00024 -0.00024 1.88386 A2 1.93252 -0.00004 0.00000 -0.00018 -0.00018 1.93234 A3 1.93252 -0.00004 0.00000 -0.00018 -0.00018 1.93234 A4 1.91154 0.00004 0.00000 0.00012 0.00012 1.91166 A5 1.91154 0.00004 0.00000 0.00012 0.00012 1.91166 A6 1.89161 0.00005 0.00000 0.00035 0.00035 1.89195 A7 2.05961 -0.00008 0.00000 -0.00026 -0.00026 2.05936 A8 2.09552 0.00006 0.00000 0.00023 0.00023 2.09576 A9 2.12805 0.00002 0.00000 0.00002 0.00002 2.12807 A10 1.91357 -0.00004 0.00000 -0.00019 -0.00019 1.91338 A11 1.93886 0.00005 0.00000 0.00027 0.00027 1.93913 A12 1.93886 0.00005 0.00000 0.00027 0.00027 1.93913 A13 1.89219 -0.00002 0.00000 -0.00019 -0.00019 1.89199 A14 1.89219 -0.00002 0.00000 -0.00019 -0.00019 1.89199 A15 1.88689 -0.00003 0.00000 0.00001 0.00001 1.88690 A16 2.19349 0.00021 0.00000 0.00066 0.00066 2.19415 A17 1.95133 -0.00010 0.00000 -0.00028 -0.00028 1.95104 A18 2.13837 -0.00011 0.00000 -0.00037 -0.00037 2.13800 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.04930 -0.00001 0.00000 -0.00010 -0.00010 -1.04941 D4 2.09229 -0.00001 0.00000 -0.00010 -0.00010 2.09219 D5 1.04930 0.00001 0.00000 0.00010 0.00010 1.04941 D6 -2.09229 0.00001 0.00000 0.00010 0.00010 -2.09219 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.05055 -0.00002 0.00000 -0.00019 -0.00019 -1.05075 D9 1.05055 0.00002 0.00000 0.00019 0.00019 1.05075 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.09104 -0.00002 0.00000 -0.00019 -0.00019 2.09085 D12 -2.09104 0.00002 0.00000 0.00019 0.00019 -2.09085 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-2.390821D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4528 -DE/DX = -0.0001 ! ! R2 R(1,10) 1.0906 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0979 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4486 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.366 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0984 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0984 -DE/DX = 0.0 ! ! R10 R(7,8) 1.2198 -DE/DX = 0.0001 ! ! R11 R(7,9) 1.1082 -DE/DX = -0.0001 ! ! A1 A(2,1,10) 107.9512 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.725 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.725 -DE/DX = 0.0 ! ! A4 A(10,1,11) 109.5231 -DE/DX = 0.0 ! ! A5 A(10,1,12) 109.5231 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.3811 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.007 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 120.0647 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 121.9282 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.6395 -DE/DX = 0.0 ! ! A11 A(2,3,5) 111.0884 -DE/DX = 0.0001 ! ! A12 A(2,3,6) 111.0884 -DE/DX = 0.0001 ! ! A13 A(4,3,5) 108.4143 -DE/DX = 0.0 ! ! A14 A(4,3,6) 108.4143 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.1108 -DE/DX = 0.0 ! ! A16 A(2,7,8) 125.6776 -DE/DX = 0.0002 ! ! A17 A(2,7,9) 111.8028 -DE/DX = -0.0001 ! ! A18 A(8,7,9) 122.5196 -DE/DX = -0.0001 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -60.1206 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 119.8794 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 60.1206 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -119.8794 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -60.1923 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 60.1923 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 119.8077 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -119.8077 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.150627D+01 0.382857D+01 0.127707D+02 x 0.150207D+01 0.381788D+01 0.127351D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112488D+00 0.285915D+00 0.953711D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.422358D+02 0.625871D+01 0.696375D+01 aniso 0.205944D+02 0.305178D+01 0.339556D+01 xx 0.529566D+02 0.784736D+01 0.873137D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.295575D+02 0.437997D+01 0.487337D+01 zx -0.127408D+01 -0.188799D+00 -0.210067D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.441934D+02 0.654878D+01 0.728650D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.14367074 0.00000000 0.01209692 7 -2.88612285 0.00000000 0.13859159 6 -4.05886522 -0.00000000 2.61215233 1 -6.11563022 -0.00000000 2.40589323 1 -3.50890976 -1.68050766 3.69946034 1 -3.50890976 1.68050766 3.69946034 6 -4.28086659 -0.00000000 -2.03347696 8 -3.43166917 -0.00000000 -4.17647321 1 -6.33721093 -0.00000000 -1.63738139 1 0.40052539 0.00000000 -1.97574349 1 0.63431402 1.68256467 0.94395155 1 0.63431403 -1.68256467 0.94395155 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.150627D+01 0.382857D+01 0.127707D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.150627D+01 0.382857D+01 0.127707D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.422358D+02 0.625871D+01 0.696375D+01 aniso 0.205944D+02 0.305178D+01 0.339556D+01 xx 0.444320D+02 0.658414D+01 0.732585D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.295575D+02 0.437997D+01 0.487337D+01 zx 0.191247D+01 0.283400D+00 0.315325D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.527180D+02 0.781200D+01 0.869202D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C3H7N1O1\BESSELMAN\21-Oct-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C3H7ON N,N-dimethylformamide\\0,1\C,0.0007058622,0.0000000007,0. 0762930341\N,-0.0409209914,-0.0000000005,1.5284826307\C,1.2180306442,- 0.0000000016,2.2450900403\H,1.0279072193,-0.0000000024,3.3222928842\H, 1.8135360788,-0.8892863585,1.9978477563\H,1.8135360795,0.8892863553,1. 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TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 3 minutes 30.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:05:15 2020.