Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/123259/Gau-1425901.inp" -scrdir="/scratch/webmo-1704971/123259/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1425903. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ----------------------- C4H6O but-3-en-2-one Cs ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 O 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.54 B3 1.309 B4 1.09 B5 1.09 B6 1.09 B7 1.275 B8 1.09 B9 1.09 B10 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 109.47122 A8 109.47122 A9 109.47122 D1 180. D2 180. D3 0. D4 0. D5 180. D6 180. D7 -60. D8 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.09 estimate D2E/DX2 ! ! R3 R(1,10) 1.09 estimate D2E/DX2 ! ! R4 R(1,11) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.309 estimate D2E/DX2 ! ! R8 R(3,7) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.09 estimate D2E/DX2 ! ! R10 R(4,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,8) 120.0 estimate D2E/DX2 ! ! D5 D(11,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(11,1,2,8) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(8,2,3,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 0.0 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(7,3,4,6) 180.0 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= 49 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.619000 5 1 0 2.277647 0.000000 4.164000 6 1 0 0.389711 0.000000 4.164000 7 1 0 2.277647 0.000000 1.765000 8 8 0 -1.104182 0.000000 2.177500 9 1 0 -1.027662 0.000000 -0.363333 10 1 0 0.513831 0.889981 -0.363333 11 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.856924 2.470008 1.309000 0.000000 5 H 4.746216 3.474630 2.080479 1.090000 0.000000 6 H 4.182197 2.652782 2.080479 1.090000 1.887935 7 H 2.881475 2.288733 1.090000 2.080479 2.399000 8 O 2.441460 1.275000 2.441460 2.832153 3.922111 9 H 1.090000 2.163046 3.566881 4.629785 5.605516 10 H 1.090000 2.163046 2.934438 4.162114 4.939621 11 H 1.090000 2.163046 2.934438 4.162114 4.939621 6 7 8 9 10 6 H 0.000000 7 H 3.052786 0.000000 8 O 2.485538 3.406894 0.000000 9 H 4.744017 3.931268 2.541985 0.000000 10 H 4.615649 2.903948 3.140998 1.779963 0.000000 11 H 4.615649 2.903948 3.140998 1.779963 1.779963 11 11 H 0.000000 Stoichiometry C4H6O Framework group CS[SG(C4H4O),X(H2)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318834 1.874658 0.000000 2 6 0 -0.318834 0.334658 0.000000 3 6 0 1.014845 -0.435342 0.000000 4 6 0 1.014845 -1.744342 0.000000 5 1 0 1.958813 -2.289342 0.000000 6 1 0 0.070877 -2.289342 0.000000 7 1 0 1.958813 0.109658 0.000000 8 8 0 -1.423016 -0.302842 0.000000 9 1 0 -1.346496 2.237991 0.000000 10 1 0 0.194997 2.237991 0.889981 11 1 0 0.194997 2.237991 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9899093 3.8553738 2.8315691 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 157.6401865847 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 171 RedAO= T EigKep= 2.29D-05 NBF= 121 50 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 121 50 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -231.304827315 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0053 ********************************************************************** 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') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11844 -10.28024 -10.19421 -10.19088 -10.18504 Alpha occ. eigenvalues -- -1.01797 -0.80197 -0.74974 -0.62456 -0.53595 Alpha occ. eigenvalues -- -0.49383 -0.46166 -0.44964 -0.41800 -0.40758 Alpha occ. eigenvalues -- -0.37728 -0.36696 -0.29504 -0.26286 Alpha virt. eigenvalues -- -0.07603 -0.00034 0.01708 0.02466 0.03318 Alpha virt. eigenvalues -- 0.04903 0.05227 0.05817 0.07734 0.08115 Alpha virt. eigenvalues -- 0.08386 0.10017 0.10475 0.11521 0.13086 Alpha virt. eigenvalues -- 0.14834 0.15821 0.16243 0.17153 0.18968 Alpha virt. eigenvalues -- 0.19737 0.20492 0.21503 0.22960 0.25681 Alpha virt. eigenvalues -- 0.27523 0.28314 0.29076 0.31045 0.33049 Alpha virt. eigenvalues -- 0.37453 0.40495 0.40846 0.42479 0.44768 Alpha virt. eigenvalues -- 0.48884 0.50643 0.51065 0.52233 0.54395 Alpha virt. eigenvalues -- 0.54948 0.55731 0.57934 0.61626 0.62718 Alpha virt. eigenvalues -- 0.63962 0.65064 0.66099 0.66705 0.68154 Alpha virt. eigenvalues -- 0.73963 0.74328 0.75161 0.78893 0.79891 Alpha virt. eigenvalues -- 0.80776 0.82593 0.91391 0.94473 0.96940 Alpha virt. eigenvalues -- 1.03688 1.04893 1.05632 1.08554 1.10828 Alpha virt. eigenvalues -- 1.12861 1.18763 1.18953 1.22242 1.23393 Alpha virt. eigenvalues -- 1.27199 1.30476 1.31879 1.38394 1.39777 Alpha virt. eigenvalues -- 1.43379 1.49284 1.58334 1.62250 1.66915 Alpha virt. eigenvalues -- 1.68164 1.69354 1.77539 1.78062 1.84092 Alpha virt. eigenvalues -- 1.89816 1.97026 1.97251 2.07928 2.08454 Alpha virt. eigenvalues -- 2.13970 2.19866 2.21502 2.25810 2.33536 Alpha virt. eigenvalues -- 2.35309 2.37830 2.38125 2.43619 2.54889 Alpha virt. eigenvalues -- 2.61318 2.63657 2.65252 2.71591 2.74012 Alpha virt. eigenvalues -- 2.79646 2.80818 2.83277 2.90036 2.93829 Alpha virt. eigenvalues -- 3.04390 3.06610 3.10574 3.13007 3.20516 Alpha virt. eigenvalues -- 3.23062 3.24634 3.33275 3.33616 3.38556 Alpha virt. eigenvalues -- 3.39466 3.47091 3.47855 3.50090 3.52510 Alpha virt. eigenvalues -- 3.59466 3.60541 3.67112 3.68550 3.71364 Alpha virt. eigenvalues -- 3.77054 3.83031 3.95168 4.06614 4.17240 Alpha virt. eigenvalues -- 4.19460 4.25280 4.45239 4.90565 5.04826 Alpha virt. eigenvalues -- 5.27804 5.87238 6.79955 6.84020 7.01940 Alpha virt. eigenvalues -- 7.23223 7.23762 23.74252 23.85133 24.02211 Alpha virt. eigenvalues -- 24.16249 49.98288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416424 0.202691 -0.198080 -0.056974 0.003604 0.004713 2 C 0.202691 4.805968 0.194084 0.027961 0.013103 0.000898 3 C -0.198080 0.194084 5.220226 0.565986 -0.022181 -0.054230 4 C -0.056974 0.027961 0.565986 4.958118 0.374064 0.413748 5 H 0.003604 0.013103 -0.022181 0.374064 0.568810 -0.033955 6 H 0.004713 0.000898 -0.054230 0.413748 -0.033955 0.518339 7 H 0.011309 -0.016340 0.351068 -0.025610 -0.010836 0.007351 8 O -0.081450 0.471438 -0.097089 -0.033256 0.000613 0.006011 9 H 0.436206 -0.056757 0.001799 0.000957 0.000012 -0.000025 10 H 0.388313 -0.033824 0.008221 -0.001131 -0.000024 -0.000007 11 H 0.388313 -0.033824 0.008221 -0.001131 -0.000024 -0.000007 7 8 9 10 11 1 C 0.011309 -0.081450 0.436206 0.388313 0.388313 2 C -0.016340 0.471438 -0.056757 -0.033824 -0.033824 3 C 0.351068 -0.097089 0.001799 0.008221 0.008221 4 C -0.025610 -0.033256 0.000957 -0.001131 -0.001131 5 H -0.010836 0.000613 0.000012 -0.000024 -0.000024 6 H 0.007351 0.006011 -0.000025 -0.000007 -0.000007 7 H 0.587339 0.004622 -0.000192 0.000417 0.000417 8 O 0.004622 8.191809 0.002942 0.001818 0.001818 9 H -0.000192 0.002942 0.511548 -0.023585 -0.023585 10 H 0.000417 0.001818 -0.023585 0.551935 -0.029824 11 H 0.000417 0.001818 -0.023585 -0.029824 0.551935 Mulliken charges: 1 1 C -0.515069 2 C 0.424603 3 C 0.021976 4 C -0.222729 5 H 0.106813 6 H 0.137164 7 H 0.090454 8 O -0.469275 9 H 0.150681 10 H 0.137691 11 H 0.137691 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089006 2 C 0.424603 3 C 0.112429 4 C 0.021248 8 O -0.469275 Electronic spatial extent (au): = 454.6916 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8494 Y= 1.1184 Z= -0.0000 Tot= 3.0610 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1734 YY= -26.4030 ZZ= -31.6393 XY= -2.2017 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7682 YY= 4.0022 ZZ= -1.2341 XY= -2.2017 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8101 YYY= -3.6346 ZZZ= 0.0000 XYY= 0.0010 XXY= 0.0220 XXZ= -0.0000 XZZ= -2.8736 YZZ= 2.8540 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -214.8392 YYYY= -347.3752 ZZZZ= -41.5386 XXXY= 42.7455 XXXZ= -0.0000 YYYX= 43.9980 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -87.2306 XXZZ= -45.6611 YYZZ= -67.5274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.6938 N-N= 1.576401865847D+02 E-N=-8.546226491049D+02 KE= 2.300793557085D+02 Symmetry A' KE= 2.222069536055D+02 Symmetry A" KE= 7.872402102982D+00 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 -0.002019569 -0.000000000 0.020290839 2 6 -0.050219478 0.000000000 0.033158847 3 6 -0.019162050 0.000000000 -0.036498838 4 6 0.002188249 0.000000000 0.025453876 5 1 -0.005590262 0.000000000 0.000943349 6 1 0.004759591 0.000000000 -0.000300282 7 1 -0.005400367 0.000000000 -0.003002158 8 8 0.068120225 -0.000000000 -0.038315770 9 1 0.001131409 0.000000000 0.001873577 10 1 0.003096127 0.000123901 -0.001801721 11 1 0.003096127 -0.000123901 -0.001801721 ------------------------------------------------------------------- Cartesian Forces: Max 0.068120225 RMS 0.019556716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078151762 RMS 0.014451228 Search for a local minimum. Step number 1 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01765 0.03293 Eigenvalues --- 0.03293 0.07243 0.07243 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.64754 0.74643 RFO step: Lambda=-1.39263368D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04991352 RMS(Int)= 0.00057284 Iteration 2 RMS(Cart)= 0.00066613 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000315 ClnCor: largest displacement from symmetrization is 2.65D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01856 0.00000 -0.06205 -0.06205 2.84813 R2 2.05980 -0.00169 0.00000 -0.00467 -0.00467 2.05513 R3 2.05980 0.00216 0.00000 0.00597 0.00597 2.06577 R4 2.05980 0.00216 0.00000 0.00597 0.00597 2.06577 R5 2.91018 -0.02680 0.00000 -0.08959 -0.08959 2.82059 R6 2.40940 -0.07815 0.00000 -0.10278 -0.10278 2.30662 R7 2.47365 0.02610 0.00000 0.03945 0.03945 2.51310 R8 2.05980 -0.00318 0.00000 -0.00877 -0.00877 2.05103 R9 2.05980 -0.00437 0.00000 -0.01207 -0.01207 2.04773 R10 2.05980 -0.00427 0.00000 -0.01180 -0.01180 2.04800 A1 1.91063 -0.00186 0.00000 -0.00713 -0.00712 1.90351 A2 1.91063 0.00140 0.00000 0.00624 0.00625 1.91688 A3 1.91063 0.00140 0.00000 0.00624 0.00625 1.91688 A4 1.91063 0.00100 0.00000 0.00932 0.00933 1.91996 A5 1.91063 0.00100 0.00000 0.00932 0.00933 1.91996 A6 1.91063 -0.00293 0.00000 -0.02400 -0.02399 1.88664 A7 2.09440 -0.00818 0.00000 -0.03100 -0.03100 2.06340 A8 2.09440 0.00515 0.00000 0.01950 0.01950 2.11390 A9 2.09440 0.00303 0.00000 0.01149 0.01149 2.10589 A10 2.09440 0.00383 0.00000 0.01636 0.01636 2.11076 A11 2.09440 -0.00737 0.00000 -0.03956 -0.03956 2.05483 A12 2.09440 0.00354 0.00000 0.02320 0.02320 2.11760 A13 2.09440 0.00351 0.00000 0.02015 0.02015 2.11455 A14 2.09440 0.00043 0.00000 0.00248 0.00248 2.09687 A15 2.09440 -0.00394 0.00000 -0.02263 -0.02263 2.07177 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 0.00094 0.00000 0.01088 0.01088 -1.03632 D4 2.09440 0.00094 0.00000 0.01088 0.01088 2.10527 D5 1.04720 -0.00094 0.00000 -0.01088 -0.01088 1.03632 D6 -2.09440 -0.00094 0.00000 -0.01088 -0.01088 -2.10527 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.078152 0.000450 NO RMS Force 0.014451 0.000300 NO Maximum Displacement 0.148193 0.001800 NO RMS Displacement 0.049925 0.001200 NO Predicted change in Energy=-7.176069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016881 0.000000 0.038730 2 6 0 -0.012879 0.000000 1.545600 3 6 0 1.288057 0.000000 2.277304 4 6 0 1.324773 0.000000 3.606675 5 1 0 2.267225 0.000000 4.141466 6 1 0 0.402938 0.000000 4.176542 7 1 0 2.199226 0.000000 1.687582 8 8 0 -1.070106 0.000000 2.155648 9 1 0 -1.003792 0.000000 -0.336695 10 1 0 0.547929 0.884925 -0.321676 11 1 0 0.547929 -0.884925 -0.321676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507163 0.000000 3 C 2.574316 1.492590 0.000000 4 C 3.800107 2.457101 1.329878 0.000000 5 H 4.679369 3.455054 2.105676 1.083613 0.000000 6 H 4.155783 2.663600 2.095361 1.083756 1.864616 7 H 2.735205 2.216657 1.085358 2.108930 2.454826 8 O 2.379681 1.220610 2.361298 2.800165 3.883458 9 H 1.087528 2.127191 3.476430 4.579561 5.545582 10 H 1.093159 2.141101 2.843515 4.101039 4.864022 11 H 1.093159 2.141101 2.843515 4.101039 4.864022 6 7 8 9 10 6 H 0.000000 7 H 3.069458 0.000000 8 O 2.500774 3.302669 0.000000 9 H 4.727389 3.789066 2.493226 0.000000 10 H 4.586729 2.747179 3.088408 1.786380 0.000000 11 H 4.586729 2.747179 3.088408 1.786380 1.769850 11 11 H 0.000000 Stoichiometry C4H6O Framework group CS[SG(C4H4O),X(H2)] Deg. of freedom 18 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 1.096695 1.497914 -0.000000 2 6 0 0.000000 0.464085 -0.000000 3 6 0 0.388472 -0.977065 0.000000 4 6 0 -0.534949 -1.934075 0.000000 5 1 0 -0.256889 -2.981405 0.000000 6 1 0 -1.587264 -1.674923 -0.000000 7 1 0 1.447496 -1.214701 0.000000 8 8 0 -1.175802 0.791769 -0.000000 9 1 0 0.650084 2.489507 -0.000000 10 1 0 1.725841 1.371111 0.884925 11 1 0 1.725841 1.371111 -0.884925 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4522271 3.9877189 2.9394754 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.4899699001 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 171 RedAO= T EigKep= 2.08D-05 NBF= 121 50 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 121 50 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123259/Gau-1425903.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.921707 0.000000 0.000000 0.387888 Ang= 45.65 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') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -231.312509202 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0042 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 0.000217989 -0.000000000 0.001580193 2 6 -0.009821680 -0.000000000 0.008167816 3 6 -0.000416087 -0.000000000 -0.002161519 4 6 0.003137007 -0.000000000 -0.000405921 5 1 -0.000795577 0.000000000 0.000693722 6 1 0.000308797 -0.000000000 0.000086012 7 1 0.000429975 0.000000000 0.000358820 8 8 0.004708338 0.000000000 -0.004411675 9 1 0.000252899 0.000000000 -0.001140273 10 1 0.000989169 -0.000415145 -0.001383587 11 1 0.000989169 0.000415145 -0.001383587 ------------------------------------------------------------------- Cartesian Forces: Max 0.009821680 RMS 0.002647070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006322664 RMS 0.001914599 Search for a local minimum. Step number 2 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.68D-03 DEPred=-7.18D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2456D-01 Trust test= 1.07D+00 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01819 0.03293 Eigenvalues --- 0.03293 0.07188 0.07219 0.15728 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16239 0.21589 Eigenvalues --- 0.23845 0.25030 0.28502 0.31140 0.34772 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34892 Eigenvalues --- 0.65037 0.71077 RFO step: Lambda=-5.17492249D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.05304. Iteration 1 RMS(Cart)= 0.02336485 RMS(Int)= 0.00023890 Iteration 2 RMS(Cart)= 0.00041463 RMS(Int)= 0.00002408 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002408 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84813 0.00238 -0.00329 0.01066 0.00737 2.85550 R2 2.05513 0.00016 -0.00025 0.00060 0.00036 2.05549 R3 2.06577 0.00060 0.00032 0.00165 0.00196 2.06773 R4 2.06577 0.00060 0.00032 0.00165 0.00196 2.06773 R5 2.82059 0.00162 -0.00475 0.00873 0.00398 2.82457 R6 2.30662 -0.00628 -0.00545 -0.00665 -0.01210 2.29452 R7 2.51310 0.00045 0.00209 -0.00016 0.00194 2.51504 R8 2.05103 0.00017 -0.00047 0.00075 0.00028 2.05131 R9 2.04773 -0.00035 -0.00064 -0.00072 -0.00136 2.04637 R10 2.04800 -0.00022 -0.00063 -0.00033 -0.00095 2.04705 A1 1.90351 0.00147 -0.00038 0.01252 0.01206 1.91557 A2 1.91688 0.00117 0.00033 0.00613 0.00642 1.92331 A3 1.91688 0.00117 0.00033 0.00613 0.00642 1.92331 A4 1.91996 -0.00089 0.00049 -0.00373 -0.00331 1.91665 A5 1.91996 -0.00089 0.00049 -0.00373 -0.00331 1.91665 A6 1.88664 -0.00204 -0.00127 -0.01751 -0.01878 1.86786 A7 2.06340 -0.00632 -0.00164 -0.02556 -0.02720 2.03619 A8 2.11390 0.00147 0.00103 0.00553 0.00657 2.12047 A9 2.10589 0.00485 0.00061 0.02003 0.02064 2.12652 A10 2.11076 0.00302 0.00087 0.01384 0.01471 2.12546 A11 2.05483 -0.00096 -0.00210 -0.00199 -0.00409 2.05074 A12 2.11760 -0.00206 0.00123 -0.01185 -0.01062 2.10698 A13 2.11455 0.00120 0.00107 0.00701 0.00808 2.12262 A14 2.09687 -0.00036 0.00013 -0.00245 -0.00232 2.09455 A15 2.07177 -0.00084 -0.00120 -0.00455 -0.00575 2.06601 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 -1.03632 0.00054 0.00058 0.00699 0.00760 -1.02872 D4 2.10527 0.00054 0.00058 0.00699 0.00760 2.11287 D5 1.03632 -0.00054 -0.00058 -0.00699 -0.00760 1.02872 D6 -2.10527 -0.00054 -0.00058 -0.00699 -0.00760 -2.11287 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.006323 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.054525 0.001800 NO RMS Displacement 0.023468 0.001200 NO Predicted change in Energy=-2.883688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019701 0.000000 0.045331 2 6 0 -0.039538 0.000000 1.555232 3 6 0 1.268861 -0.000000 2.277870 4 6 0 1.335449 -0.000000 3.607106 5 1 0 2.284856 -0.000000 4.127959 6 1 0 0.425688 -0.000000 4.195129 7 1 0 2.173120 -0.000000 1.677334 8 8 0 -1.098959 0.000000 2.148463 9 1 0 -0.988804 0.000000 -0.362154 10 1 0 0.563904 0.879696 -0.311385 11 1 0 0.563904 -0.879696 -0.311385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511063 0.000000 3 C 2.558248 1.494696 0.000000 4 C 3.797030 2.469975 1.330903 0.000000 5 H 4.668917 3.467237 2.110705 1.082895 0.000000 6 H 4.169610 2.680576 2.094474 1.083252 1.860380 7 H 2.701971 2.216024 1.085507 2.103737 2.453171 8 O 2.382134 1.214205 2.371354 2.837954 3.920282 9 H 1.087716 2.139504 3.473727 4.599693 5.556795 10 H 1.094198 2.149946 2.824017 4.089465 4.841830 11 H 1.094198 2.149946 2.824017 4.089465 4.841830 6 7 8 9 10 6 H 0.000000 7 H 3.064769 0.000000 8 O 2.552135 3.305822 0.000000 9 H 4.771752 3.762615 2.513032 0.000000 10 H 4.593652 2.705262 3.096745 1.785314 0.000000 11 H 4.593652 2.705262 3.096745 1.785314 1.759392 11 11 H 0.000000 Stoichiometry C4H6O Framework group CS[SG(C4H4O),X(H2)] Deg. of freedom 18 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 1.157850 1.441476 0.000000 2 6 0 -0.000000 0.470551 0.000000 3 6 0 0.344271 -0.983956 0.000000 4 6 0 -0.595234 -1.926629 0.000000 5 1 0 -0.342823 -2.979696 0.000000 6 1 0 -1.642088 -1.648183 0.000000 7 1 0 1.396693 -1.249918 0.000000 8 8 0 -1.151295 0.856315 0.000000 9 1 0 0.781774 2.462110 0.000000 10 1 0 1.787741 1.278256 0.879696 11 1 0 1.787741 1.278256 -0.879696 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3151210 3.9830425 2.9253755 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.3113287831 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 171 RedAO= T EigKep= 2.07D-05 NBF= 121 50 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 121 50 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123259/Gau-1425903.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999810 0.000000 -0.000000 0.019479 Ang= 2.23 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') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -231.312824045 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0041 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 0.000278173 -0.000000000 -0.000241035 2 6 -0.000534728 -0.000000000 0.000391510 3 6 0.000369228 -0.000000000 0.000850772 4 6 0.000334543 0.000000000 -0.001804134 5 1 -0.000120968 0.000000000 0.000278757 6 1 -0.000257404 0.000000000 0.000517780 7 1 -0.000005767 -0.000000000 -0.000185075 8 8 -0.000451223 -0.000000000 0.000766197 9 1 0.000028569 -0.000000000 -0.000391408 10 1 0.000179788 -0.000021143 -0.000091681 11 1 0.000179788 0.000021143 -0.000091681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804134 RMS 0.000436573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412413 RMS 0.000423530 Search for a local minimum. Step number 3 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.15D-04 DEPred=-2.88D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 8.4853D-01 1.5654D-01 Trust test= 1.09D+00 RLast= 5.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01813 0.03293 Eigenvalues --- 0.03293 0.06992 0.07077 0.14880 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.16339 0.20608 Eigenvalues --- 0.22642 0.25963 0.28514 0.30225 0.34759 Eigenvalues --- 0.34813 0.34813 0.34813 0.34837 0.34981 Eigenvalues --- 0.65339 0.76262 RFO step: Lambda=-2.20194619D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.13484. Iteration 1 RMS(Cart)= 0.00614549 RMS(Int)= 0.00001943 Iteration 2 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 ClnCor: largest displacement from symmetrization is 8.89D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85550 0.00084 0.00099 0.00219 0.00318 2.85868 R2 2.05549 0.00012 0.00005 0.00032 0.00037 2.05586 R3 2.06773 0.00010 0.00026 0.00016 0.00043 2.06816 R4 2.06773 0.00010 0.00026 0.00016 0.00043 2.06816 R5 2.82457 0.00011 0.00054 -0.00048 0.00006 2.82462 R6 2.29452 0.00077 -0.00163 0.00174 0.00011 2.29462 R7 2.51504 -0.00101 0.00026 -0.00169 -0.00143 2.51361 R8 2.05131 0.00010 0.00004 0.00023 0.00027 2.05158 R9 2.04637 0.00003 -0.00018 0.00016 -0.00003 2.04635 R10 2.04705 0.00050 -0.00013 0.00163 0.00150 2.04855 A1 1.91557 0.00059 0.00163 0.00369 0.00531 1.92088 A2 1.92331 -0.00004 0.00087 -0.00133 -0.00047 1.92283 A3 1.92331 -0.00004 0.00087 -0.00133 -0.00047 1.92283 A4 1.91665 -0.00017 -0.00045 -0.00001 -0.00047 1.91618 A5 1.91665 -0.00017 -0.00045 -0.00001 -0.00047 1.91618 A6 1.86786 -0.00019 -0.00253 -0.00115 -0.00369 1.86418 A7 2.03619 -0.00141 -0.00367 -0.00371 -0.00737 2.02882 A8 2.12047 0.00122 0.00089 0.00490 0.00579 2.12626 A9 2.12652 0.00019 0.00278 -0.00120 0.00158 2.12811 A10 2.12546 0.00011 0.00198 -0.00087 0.00111 2.12657 A11 2.05074 -0.00022 -0.00055 -0.00118 -0.00173 2.04901 A12 2.10698 0.00011 -0.00143 0.00205 0.00062 2.10760 A13 2.12262 0.00021 0.00109 0.00075 0.00184 2.12446 A14 2.09455 0.00020 -0.00031 0.00163 0.00131 2.09586 A15 2.06601 -0.00041 -0.00078 -0.00238 -0.00315 2.06286 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 -1.02872 0.00015 0.00102 0.00152 0.00255 -1.02617 D4 2.11287 0.00015 0.00102 0.00152 0.00255 2.11542 D5 1.02872 -0.00015 -0.00102 -0.00152 -0.00255 1.02617 D6 -2.11287 -0.00015 -0.00102 -0.00152 -0.00255 -2.11542 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.015940 0.001800 NO RMS Displacement 0.006159 0.001200 NO Predicted change in Energy=-1.540092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020365 0.000000 0.046787 2 6 0 -0.045660 0.000000 1.558093 3 6 0 1.264877 -0.000000 2.276913 4 6 0 1.336789 -0.000000 3.605113 5 1 0 2.287325 -0.000000 4.123874 6 1 0 0.429521 -0.000000 4.198428 7 1 0 2.166447 -0.000000 1.672091 8 8 0 -1.104331 0.000000 2.152774 9 1 0 -0.984298 0.000000 -0.370589 10 1 0 0.568572 0.878677 -0.306992 11 1 0 0.568572 -0.878677 -0.306992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512748 0.000000 3 C 2.553874 1.494727 0.000000 4 C 3.794029 2.470112 1.330145 0.000000 5 H 4.664948 3.467859 2.111081 1.082882 0.000000 6 H 4.171754 2.682753 2.095242 1.084047 1.859299 7 H 2.692077 2.215042 1.085651 2.103546 2.454760 8 O 2.387493 1.214261 2.372458 2.840484 3.922826 9 H 1.087912 2.144961 3.473911 4.603657 5.559111 10 H 1.094424 2.151255 2.816643 4.082499 4.833090 11 H 1.094424 2.151255 2.816643 4.082499 4.833090 6 7 8 9 10 6 H 0.000000 7 H 3.065826 0.000000 8 O 2.556834 3.305910 0.000000 9 H 4.782761 3.754962 2.526217 0.000000 10 H 4.592409 2.691106 3.101794 1.785364 0.000000 11 H 4.592409 2.691106 3.101794 1.785364 1.757355 11 11 H 0.000000 Stoichiometry C4H6O Framework group CS[SG(C4H4O),X(H2)] Deg. of freedom 18 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 1.171860 1.428946 0.000000 2 6 0 -0.000000 0.472312 0.000000 3 6 0 0.335813 -0.984204 0.000000 4 6 0 -0.607583 -1.921910 0.000000 5 1 0 -0.362076 -2.976594 0.000000 6 1 0 -1.654252 -1.639704 0.000000 7 1 0 1.387277 -1.254498 0.000000 8 8 0 -1.148462 0.866603 0.000000 9 1 0 0.814661 2.456546 0.000000 10 1 0 1.800773 1.255282 0.878677 11 1 0 1.800773 1.255282 -0.878677 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2628102 3.9896076 2.9245602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.2708258822 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 171 RedAO= T EigKep= 2.06D-05 NBF= 121 50 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 121 50 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123259/Gau-1425903.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.004077 Ang= 0.47 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') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') 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) = -231.312840259 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0042 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 -0.000093932 0.000000000 -0.000025847 2 6 -0.000064202 0.000000000 -0.000235881 3 6 0.000316943 -0.000000000 0.000427285 4 6 -0.000094158 0.000000000 -0.000465557 5 1 0.000015728 0.000000000 0.000120022 6 1 0.000048874 0.000000000 0.000078076 7 1 -0.000035073 0.000000000 -0.000035861 8 8 -0.000049206 -0.000000000 -0.000014367 9 1 0.000028356 -0.000000000 -0.000085007 10 1 -0.000036665 0.000042183 0.000118569 11 1 -0.000036665 -0.000042183 0.000118569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465557 RMS 0.000140191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280625 RMS 0.000091705 Search for a local minimum. Step number 4 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.62D-05 DEPred=-1.54D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 8.4853D-01 4.1753D-02 Trust test= 1.05D+00 RLast= 1.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01814 0.03293 Eigenvalues --- 0.03293 0.06802 0.07034 0.13326 0.16000 Eigenvalues --- 0.16000 0.16023 0.16170 0.16570 0.21487 Eigenvalues --- 0.22725 0.25996 0.29863 0.30522 0.34792 Eigenvalues --- 0.34813 0.34813 0.34821 0.34839 0.35094 Eigenvalues --- 0.64276 0.74148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.53345075D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10787 -0.10787 Iteration 1 RMS(Cart)= 0.00100009 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 7.68D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85868 -0.00013 0.00034 -0.00070 -0.00035 2.85832 R2 2.05586 0.00001 0.00004 -0.00001 0.00003 2.05589 R3 2.06816 -0.00002 0.00005 -0.00009 -0.00004 2.06812 R4 2.06816 -0.00002 0.00005 -0.00009 -0.00004 2.06812 R5 2.82462 0.00028 0.00001 0.00100 0.00101 2.82564 R6 2.29462 0.00004 0.00001 -0.00002 -0.00001 2.29461 R7 2.51361 -0.00027 -0.00015 -0.00032 -0.00047 2.51314 R8 2.05158 -0.00001 0.00003 -0.00005 -0.00002 2.05156 R9 2.04635 0.00007 -0.00000 0.00021 0.00020 2.04655 R10 2.04855 0.00000 0.00016 -0.00010 0.00006 2.04861 A1 1.92088 0.00019 0.00057 0.00097 0.00154 1.92242 A2 1.92283 -0.00017 -0.00005 -0.00110 -0.00116 1.92168 A3 1.92283 -0.00017 -0.00005 -0.00110 -0.00116 1.92168 A4 1.91618 0.00000 -0.00005 0.00011 0.00006 1.91624 A5 1.91618 0.00000 -0.00005 0.00011 0.00006 1.91624 A6 1.86418 0.00015 -0.00040 0.00102 0.00062 1.86480 A7 2.02882 -0.00003 -0.00080 0.00028 -0.00051 2.02831 A8 2.12626 -0.00003 0.00062 -0.00048 0.00015 2.12640 A9 2.12811 0.00006 0.00017 0.00020 0.00037 2.12848 A10 2.12657 -0.00000 0.00012 -0.00002 0.00010 2.12667 A11 2.04901 -0.00005 -0.00019 -0.00024 -0.00043 2.04858 A12 2.10760 0.00005 0.00007 0.00027 0.00033 2.10794 A13 2.12446 0.00007 0.00020 0.00037 0.00057 2.12504 A14 2.09586 0.00006 0.00014 0.00029 0.00043 2.09629 A15 2.06286 -0.00013 -0.00034 -0.00066 -0.00100 2.06186 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 -1.02617 0.00001 0.00027 0.00004 0.00032 -1.02585 D4 2.11542 0.00001 0.00027 0.00004 0.00032 2.11574 D5 1.02617 -0.00001 -0.00027 -0.00004 -0.00032 1.02585 D6 -2.11542 -0.00001 -0.00027 -0.00004 -0.00032 -2.11574 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.003263 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-7.666869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020084 0.000000 0.046904 2 6 0 -0.046373 0.000000 1.558003 3 6 0 1.264793 -0.000000 2.276788 4 6 0 1.337115 -0.000000 3.604715 5 1 0 2.287616 -0.000000 4.123766 6 1 0 0.430267 -0.000000 4.198728 7 1 0 2.165960 -0.000000 1.671384 8 8 0 -1.105124 0.000000 2.152528 9 1 0 -0.983831 0.000000 -0.372316 10 1 0 0.568836 0.878861 -0.305500 11 1 0 0.568836 -0.878861 -0.305500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512560 0.000000 3 C 2.553758 1.495262 0.000000 4 C 3.793756 2.470438 1.329895 0.000000 5 H 4.665030 3.468522 2.111279 1.082990 0.000000 6 H 4.172037 2.683396 2.095302 1.084078 1.858861 7 H 2.691415 2.215237 1.085641 2.103510 2.455399 8 O 2.387414 1.214254 2.373172 2.841369 3.923833 9 H 1.087930 2.145917 3.474775 4.604732 5.560317 10 H 1.094401 2.150238 2.815131 4.080738 4.831667 11 H 1.094401 2.150238 2.815131 4.080738 4.831667 6 7 8 9 10 6 H 0.000000 7 H 3.065958 0.000000 8 O 2.558194 3.306280 0.000000 9 H 4.784779 3.754716 2.527756 0.000000 10 H 4.591260 2.689102 3.101038 1.785395 0.000000 11 H 4.591260 2.689102 3.101038 1.785395 1.757722 11 11 H 0.000000 Stoichiometry C4H6O Framework group CS[SG(C4H4O),X(H2)] Deg. of freedom 18 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 1.172655 1.428010 0.000000 2 6 0 0.000000 0.472647 0.000000 3 6 0 0.335249 -0.984547 -0.000000 4 6 0 -0.608319 -1.921724 -0.000000 5 1 0 -0.363783 -2.976745 -0.000000 6 1 0 -1.655035 -1.639572 -0.000000 7 1 0 1.386693 -1.254881 -0.000000 8 8 0 -1.148125 0.867897 0.000000 9 1 0 0.818042 2.456524 0.000000 10 1 0 1.800783 1.252589 0.878861 11 1 0 1.800783 1.252589 -0.878861 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2592034 3.9895217 2.9242432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.2647429438 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 171 RedAO= T EigKep= 2.06D-05 NBF= 121 50 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 121 50 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123259/Gau-1425903.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000322 Ang= 0.04 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') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') 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) = -231.312841093 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0042 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 0.000018353 0.000000000 -0.000020730 2 6 -0.000062787 -0.000000000 -0.000093780 3 6 0.000065703 0.000000000 0.000095737 4 6 -0.000053227 0.000000000 -0.000101226 5 1 -0.000004431 -0.000000000 0.000027483 6 1 0.000019859 -0.000000000 0.000018531 7 1 -0.000017312 0.000000000 -0.000016919 8 8 0.000040380 0.000000000 0.000040087 9 1 0.000018799 -0.000000000 0.000016864 10 1 -0.000012668 0.000012532 0.000016977 11 1 -0.000012668 -0.000012532 0.000016977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101226 RMS 0.000037840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070149 RMS 0.000023495 Search for a local minimum. Step number 5 out of a maximum of 49 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= -8.34D-07 DEPred=-7.67D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.08D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01815 0.03293 Eigenvalues --- 0.03293 0.07029 0.07046 0.11957 0.15742 Eigenvalues --- 0.16000 0.16016 0.16095 0.16499 0.21115 Eigenvalues --- 0.22649 0.25785 0.29754 0.32188 0.34733 Eigenvalues --- 0.34794 0.34813 0.34831 0.35032 0.35257 Eigenvalues --- 0.63009 0.75984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.01678545D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14919 -0.15994 0.01075 Iteration 1 RMS(Cart)= 0.00018419 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85832 -0.00003 -0.00009 -0.00002 -0.00011 2.85821 R2 2.05589 -0.00002 0.00000 -0.00007 -0.00007 2.05582 R3 2.06812 -0.00000 -0.00001 0.00000 -0.00001 2.06811 R4 2.06812 -0.00000 -0.00001 0.00000 -0.00001 2.06811 R5 2.82564 0.00002 0.00015 0.00001 0.00016 2.82580 R6 2.29461 -0.00002 -0.00000 -0.00001 -0.00001 2.29459 R7 2.51314 -0.00006 -0.00006 -0.00007 -0.00013 2.51301 R8 2.05156 -0.00000 -0.00001 -0.00001 -0.00001 2.05155 R9 2.04655 0.00001 0.00003 0.00001 0.00004 2.04659 R10 2.04861 -0.00001 -0.00001 -0.00001 -0.00002 2.04859 A1 1.92242 -0.00001 0.00017 -0.00018 -0.00000 1.92241 A2 1.92168 -0.00002 -0.00017 0.00001 -0.00016 1.92152 A3 1.92168 -0.00002 -0.00017 0.00001 -0.00016 1.92152 A4 1.91624 0.00001 0.00001 0.00000 0.00002 1.91626 A5 1.91624 0.00001 0.00001 0.00000 0.00002 1.91626 A6 1.86480 0.00003 0.00013 0.00016 0.00029 1.86509 A7 2.02831 0.00001 0.00000 0.00001 0.00001 2.02832 A8 2.12640 0.00006 -0.00004 0.00029 0.00025 2.12665 A9 2.12848 -0.00007 0.00004 -0.00030 -0.00026 2.12821 A10 2.12667 -0.00004 0.00000 -0.00019 -0.00019 2.12648 A11 2.04858 -0.00000 -0.00005 -0.00003 -0.00008 2.04850 A12 2.10794 0.00005 0.00004 0.00023 0.00027 2.10821 A13 2.12504 0.00002 0.00007 0.00010 0.00016 2.12520 A14 2.09629 0.00002 0.00005 0.00009 0.00014 2.09643 A15 2.06186 -0.00004 -0.00012 -0.00019 -0.00030 2.06156 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 -1.02585 -0.00001 0.00002 -0.00010 -0.00008 -1.02594 D4 2.11574 -0.00001 0.00002 -0.00010 -0.00008 2.11566 D5 1.02585 0.00001 -0.00002 0.00010 0.00008 1.02594 D6 -2.11574 0.00001 -0.00002 0.00010 0.00008 -2.11566 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-5.082763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5126 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4953 -DE/DX = 0.0 ! ! R6 R(2,8) 1.2143 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3299 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.083 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.1465 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.104 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.104 -DE/DX = 0.0 ! ! A4 A(9,1,10) 109.7925 -DE/DX = 0.0 ! ! A5 A(9,1,11) 109.7925 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.8451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2134 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.8339 -DE/DX = 0.0001 ! ! A9 A(3,2,8) 121.9526 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 121.849 -DE/DX = 0.0 ! ! A11 A(2,3,7) 117.3751 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7758 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.7556 -DE/DX = 0.0 ! ! A14 A(3,4,6) 120.1087 -DE/DX = 0.0 ! ! A15 A(5,4,6) 118.1358 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -58.777 -DE/DX = 0.0 ! ! D4 D(10,1,2,8) 121.223 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 58.777 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) -121.223 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020084 0.000000 0.046904 2 6 0 -0.046373 0.000000 1.558003 3 6 0 1.264793 -0.000000 2.276788 4 6 0 1.337115 -0.000000 3.604715 5 1 0 2.287616 -0.000000 4.123766 6 1 0 0.430267 -0.000000 4.198728 7 1 0 2.165960 -0.000000 1.671384 8 8 0 -1.105124 0.000000 2.152528 9 1 0 -0.983831 0.000000 -0.372316 10 1 0 0.568836 0.878861 -0.305500 11 1 0 0.568836 -0.878861 -0.305500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512560 0.000000 3 C 2.553758 1.495262 0.000000 4 C 3.793756 2.470438 1.329895 0.000000 5 H 4.665030 3.468522 2.111279 1.082990 0.000000 6 H 4.172037 2.683396 2.095302 1.084078 1.858861 7 H 2.691415 2.215237 1.085641 2.103510 2.455399 8 O 2.387414 1.214254 2.373172 2.841369 3.923833 9 H 1.087930 2.145917 3.474775 4.604732 5.560317 10 H 1.094401 2.150238 2.815131 4.080738 4.831667 11 H 1.094401 2.150238 2.815131 4.080738 4.831667 6 7 8 9 10 6 H 0.000000 7 H 3.065958 0.000000 8 O 2.558194 3.306280 0.000000 9 H 4.784779 3.754716 2.527756 0.000000 10 H 4.591260 2.689102 3.101038 1.785395 0.000000 11 H 4.591260 2.689102 3.101038 1.785395 1.757722 11 11 H 0.000000 Stoichiometry C4H6O Framework group CS[SG(C4H4O),X(H2)] Deg. of freedom 18 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 1.172655 1.428010 -0.000000 2 6 0 -0.000000 0.472647 -0.000000 3 6 0 0.335249 -0.984547 0.000000 4 6 0 -0.608319 -1.921724 0.000000 5 1 0 -0.363783 -2.976745 0.000000 6 1 0 -1.655035 -1.639572 0.000000 7 1 0 1.386693 -1.254881 -0.000000 8 8 0 -1.148125 0.867897 0.000000 9 1 0 0.818042 2.456524 -0.000000 10 1 0 1.800783 1.252589 0.878861 11 1 0 1.800783 1.252589 -0.878861 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2592034 3.9895217 2.9242432 ********************************************************************** 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') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11532 -10.26650 -10.19368 -10.18976 -10.17875 Alpha occ. eigenvalues -- -1.04904 -0.80198 -0.75084 -0.63095 -0.53301 Alpha occ. eigenvalues -- -0.49724 -0.46705 -0.45176 -0.42739 -0.40358 Alpha occ. eigenvalues -- -0.38408 -0.37491 -0.29371 -0.26193 Alpha virt. eigenvalues -- -0.07245 -0.00044 0.01800 0.02974 0.03369 Alpha virt. eigenvalues -- 0.05181 0.05228 0.05827 0.07902 0.08209 Alpha virt. eigenvalues -- 0.08386 0.10106 0.10396 0.11769 0.13122 Alpha virt. eigenvalues -- 0.14832 0.16082 0.16552 0.17291 0.19815 Alpha virt. eigenvalues -- 0.20070 0.20535 0.22382 0.23347 0.26130 Alpha virt. eigenvalues -- 0.28122 0.28475 0.29816 0.31863 0.33173 Alpha virt. eigenvalues -- 0.37770 0.40544 0.41378 0.43965 0.45736 Alpha virt. eigenvalues -- 0.49634 0.51033 0.51410 0.52412 0.54751 Alpha virt. eigenvalues -- 0.55055 0.56582 0.57690 0.62016 0.63407 Alpha virt. eigenvalues -- 0.64496 0.65933 0.66194 0.66694 0.68454 Alpha virt. eigenvalues -- 0.74941 0.75273 0.76305 0.78806 0.80128 Alpha virt. eigenvalues -- 0.80767 0.83194 0.91370 0.95273 0.97918 Alpha virt. eigenvalues -- 1.04009 1.05530 1.06288 1.08462 1.11025 Alpha virt. eigenvalues -- 1.12341 1.19060 1.20100 1.21763 1.24634 Alpha virt. eigenvalues -- 1.27986 1.30985 1.31759 1.37761 1.41397 Alpha virt. eigenvalues -- 1.44050 1.53960 1.60124 1.63341 1.69096 Alpha virt. eigenvalues -- 1.69163 1.70837 1.78524 1.80312 1.85253 Alpha virt. eigenvalues -- 1.91694 1.97728 2.00747 2.07766 2.11683 Alpha virt. eigenvalues -- 2.16640 2.19691 2.25108 2.26810 2.33413 Alpha virt. eigenvalues -- 2.35714 2.39716 2.40667 2.46160 2.58763 Alpha virt. eigenvalues -- 2.62251 2.64652 2.65979 2.74054 2.75096 Alpha virt. eigenvalues -- 2.79948 2.82428 2.84729 2.90296 2.97189 Alpha virt. eigenvalues -- 3.07283 3.09244 3.11505 3.13740 3.21852 Alpha virt. eigenvalues -- 3.24146 3.25724 3.34810 3.35714 3.36884 Alpha virt. eigenvalues -- 3.38460 3.47866 3.48281 3.50483 3.51409 Alpha virt. eigenvalues -- 3.56699 3.62582 3.66603 3.67552 3.69127 Alpha virt. eigenvalues -- 3.78437 3.84748 3.99176 4.11072 4.18666 Alpha virt. eigenvalues -- 4.23716 4.26730 4.52436 4.89684 5.06365 Alpha virt. eigenvalues -- 5.31966 6.02004 6.81035 6.84945 7.05108 Alpha virt. eigenvalues -- 7.22597 7.27615 23.78526 23.95797 24.05489 Alpha virt. eigenvalues -- 24.11672 50.02158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.395072 0.199703 -0.179104 -0.059377 0.003865 0.003743 2 C 0.199703 4.827317 0.221478 0.039736 0.008656 0.001397 3 C -0.179104 0.221478 5.168229 0.525560 -0.012341 -0.051709 4 C -0.059377 0.039736 0.525560 4.999027 0.371635 0.412618 5 H 0.003865 0.008656 -0.012341 0.371635 0.565055 -0.035662 6 H 0.003743 0.001397 -0.051709 0.412618 -0.035662 0.524726 7 H 0.008004 -0.023535 0.355783 -0.019073 -0.009525 0.007192 8 O -0.066500 0.423954 -0.090247 -0.029432 0.000380 0.005870 9 H 0.439879 -0.064613 0.005821 -0.000297 0.000012 -0.000012 10 H 0.391792 -0.037578 0.008376 -0.000452 -0.000028 -0.000010 11 H 0.391792 -0.037578 0.008376 -0.000452 -0.000028 -0.000010 7 8 9 10 11 1 C 0.008004 -0.066500 0.439879 0.391792 0.391792 2 C -0.023535 0.423954 -0.064613 -0.037578 -0.037578 3 C 0.355783 -0.090247 0.005821 0.008376 0.008376 4 C -0.019073 -0.029432 -0.000297 -0.000452 -0.000452 5 H -0.009525 0.000380 0.000012 -0.000028 -0.000028 6 H 0.007192 0.005870 -0.000012 -0.000010 -0.000010 7 H 0.589810 0.004679 -0.000065 0.000257 0.000257 8 O 0.004679 8.202554 0.005299 0.001315 0.001315 9 H -0.000065 0.005299 0.514388 -0.022659 -0.022659 10 H 0.000257 0.001315 -0.022659 0.553429 -0.032319 11 H 0.000257 0.001315 -0.022659 -0.032319 0.553429 Mulliken charges: 1 1 C -0.528870 2 C 0.441062 3 C 0.039777 4 C -0.239492 5 H 0.107980 6 H 0.131856 7 H 0.086215 8 O -0.459186 9 H 0.144905 10 H 0.137876 11 H 0.137876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108214 2 C 0.441062 3 C 0.125993 4 C 0.000345 8 O -0.459186 Electronic spatial extent (au): = 442.9788 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5337 Y= -1.4036 Z= -0.0000 Tot= 2.8965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4505 YY= -28.2175 ZZ= -31.5431 XY= 3.5392 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0468 YY= 2.1862 ZZ= -1.1394 XY= 3.5392 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2843 YYY= -4.3056 ZZZ= -0.0000 XYY= 0.3748 XXY= -3.6339 XXZ= 0.0000 XZZ= -0.0662 YZZ= 4.0227 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.2756 YYYY= -339.1489 ZZZZ= -41.3778 XXXY= -36.8678 XXXZ= 0.0000 YYYX= -35.5373 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -94.7752 XXZZ= -36.7176 YYZZ= -74.0447 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -13.2323 N-N= 1.602647429438D+02 E-N=-8.600478735303D+02 KE= 2.303558583371D+02 Symmetry A' KE= 2.224723753041D+02 Symmetry A" KE= 7.883483033078D+00 B after Tr= 0.018383 -0.000000 0.005146 Rot= 1.000000 0.000000 -0.000672 -0.000000 Ang= -0.08 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 O,2,B7,1,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.51256008 B2=1.49526181 B3=1.32989474 B4=1.08298987 B5=1.08407823 B6=1.08564073 B7=1.21425377 B8=1.08792963 B9=1.09440132 B10=1.09440132 A1=116.21344113 A2=121.84902534 A3=121.75555446 A4=120.1086582 A5=117.37513168 A6=121.8339093 A7=110.14647484 A8=110.10404034 A9=110.10404034 D1=180. D2=180. D3=0. D4=0. D5=180. D6=180. D7=-58.77704874 D8=58.77704874 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H6O1\BESSELMAN\22-Mar -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H6O but- 3-en-2-one Cs\\0,1\C,0.0200842528,0.,0.0469040129\C,-0.0463729825,0.,1 .5580034294\C,1.2647933029,0.,2.2767877275\C,1.3371150911,0.,3.6047145 204\H,2.287616083,0.,4.1237664708\H,0.4302668993,0.,4.1987279678\H,2.1 659601345,0.,1.6713836098\O,-1.1051235326,0.,2.1525280258\H,-0.9838308 475,0.,-0.3723159216\H,0.5688362543,0.8788611648,-0.3054999214\H,0.568 8362543,-0.8788611648,-0.3054999214\\Version=ES64L-G16RevC.01\State=1- A'\HF=-231.3128411\RMSD=9.134e-09\RMSF=3.784e-05\Dipole=1.0753374,0.,- 0.3771605\Quadrupole=-2.0515308,-0.8471285,2.8986593,0.,1.4973498,0.\P G=CS [SG(C4H4O1),X(H2)]\\@ The archive entry for this job was punched. ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 55.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 57.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 22 07:58:58 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/123259/Gau-1425903.chk" ----------------------- C4H6O but-3-en-2-one Cs ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0200842528,0.,0.0469040129 C,0,-0.0463729825,0.,1.5580034294 C,0,1.2647933029,0.,2.2767877275 C,0,1.3371150911,0.,3.6047145204 H,0,2.287616083,0.,4.1237664708 H,0,0.4302668993,0.,4.1987279678 H,0,2.1659601345,0.,1.6713836098 O,0,-1.1051235326,0.,2.1525280258 H,0,-0.9838308475,0.,-0.3723159216 H,0,0.5688362543,0.8788611648,-0.3054999214 H,0,0.5688362543,-0.8788611648,-0.3054999214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5126 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4953 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.2143 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3299 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.083 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 110.1465 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.104 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.104 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 109.7925 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 109.7925 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.8451 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.2134 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.8339 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 121.9526 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.849 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 117.3751 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.7758 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.7556 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 120.1087 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 118.1358 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -58.777 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,8) 121.223 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) 58.777 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,8) -121.223 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 180.0 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 0.020084 0.000000 0.046904 2 6 0 -0.046373 0.000000 1.558003 3 6 0 1.264793 -0.000000 2.276788 4 6 0 1.337115 -0.000000 3.604715 5 1 0 2.287616 -0.000000 4.123766 6 1 0 0.430267 -0.000000 4.198728 7 1 0 2.165960 -0.000000 1.671384 8 8 0 -1.105124 0.000000 2.152528 9 1 0 -0.983831 0.000000 -0.372316 10 1 0 0.568836 0.878861 -0.305500 11 1 0 0.568836 -0.878861 -0.305500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512560 0.000000 3 C 2.553758 1.495262 0.000000 4 C 3.793756 2.470438 1.329895 0.000000 5 H 4.665030 3.468522 2.111279 1.082990 0.000000 6 H 4.172037 2.683396 2.095302 1.084078 1.858861 7 H 2.691415 2.215237 1.085641 2.103510 2.455399 8 O 2.387414 1.214254 2.373172 2.841369 3.923833 9 H 1.087930 2.145917 3.474775 4.604732 5.560317 10 H 1.094401 2.150238 2.815131 4.080738 4.831667 11 H 1.094401 2.150238 2.815131 4.080738 4.831667 6 7 8 9 10 6 H 0.000000 7 H 3.065958 0.000000 8 O 2.558194 3.306280 0.000000 9 H 4.784779 3.754716 2.527756 0.000000 10 H 4.591260 2.689102 3.101038 1.785395 0.000000 11 H 4.591260 2.689102 3.101038 1.785395 1.757722 11 11 H 0.000000 Stoichiometry C4H6O Framework group CS[SG(C4H4O),X(H2)] Deg. of freedom 18 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 1.172655 1.428010 0.000000 2 6 0 -0.000000 0.472647 0.000000 3 6 0 0.335249 -0.984547 0.000000 4 6 0 -0.608319 -1.921724 0.000000 5 1 0 -0.363783 -2.976745 0.000000 6 1 0 -1.655035 -1.639572 0.000000 7 1 0 1.386693 -1.254881 0.000000 8 8 0 -1.148125 0.867897 0.000000 9 1 0 0.818042 2.456524 0.000000 10 1 0 1.800783 1.252589 0.878861 11 1 0 1.800783 1.252589 -0.878861 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2592034 3.9895217 2.9242432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.2647429438 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+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= 171 RedAO= T EigKep= 2.06D-05 NBF= 121 50 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 121 50 Initial guess from the checkpoint file: "/scratch/webmo-1704971/123259/Gau-1425903.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') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') 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) = -231.312841093 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 171 NBasis= 171 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 171 NOA= 19 NOB= 19 NVA= 152 NVB= 152 **** Warning!!: The largest alpha MO coefficient is 0.57693199D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 8.75D-15 3.03D-09 XBig12= 5.86D+01 5.70D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 8.75D-15 3.03D-09 XBig12= 1.54D+01 8.91D-01. 33 vectors produced by pass 2 Test12= 8.75D-15 3.03D-09 XBig12= 1.75D-01 8.10D-02. 33 vectors produced by pass 3 Test12= 8.75D-15 3.03D-09 XBig12= 4.06D-04 3.06D-03. 33 vectors produced by pass 4 Test12= 8.75D-15 3.03D-09 XBig12= 6.69D-07 1.40D-04. 25 vectors produced by pass 5 Test12= 8.75D-15 3.03D-09 XBig12= 1.03D-09 5.22D-06. 5 vectors produced by pass 6 Test12= 8.75D-15 3.03D-09 XBig12= 1.27D-12 2.29D-07. 2 vectors produced by pass 7 Test12= 8.75D-15 3.03D-09 XBig12= 1.37D-15 9.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 197 with 33 vectors. Isotropic polarizability for W= 0.000000 52.69 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') Virtual (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.11532 -10.26650 -10.19368 -10.18976 -10.17875 Alpha occ. eigenvalues -- -1.04904 -0.80198 -0.75084 -0.63095 -0.53301 Alpha occ. eigenvalues -- -0.49724 -0.46705 -0.45176 -0.42739 -0.40358 Alpha occ. eigenvalues -- -0.38408 -0.37491 -0.29371 -0.26194 Alpha virt. eigenvalues -- -0.07245 -0.00044 0.01800 0.02974 0.03369 Alpha virt. eigenvalues -- 0.05181 0.05228 0.05827 0.07902 0.08209 Alpha virt. eigenvalues -- 0.08386 0.10106 0.10396 0.11769 0.13122 Alpha virt. eigenvalues -- 0.14832 0.16082 0.16552 0.17291 0.19815 Alpha virt. eigenvalues -- 0.20070 0.20535 0.22382 0.23347 0.26130 Alpha virt. eigenvalues -- 0.28122 0.28475 0.29816 0.31863 0.33173 Alpha virt. eigenvalues -- 0.37770 0.40544 0.41378 0.43965 0.45736 Alpha virt. eigenvalues -- 0.49634 0.51033 0.51410 0.52412 0.54751 Alpha virt. eigenvalues -- 0.55055 0.56582 0.57690 0.62016 0.63407 Alpha virt. eigenvalues -- 0.64496 0.65933 0.66194 0.66694 0.68454 Alpha virt. eigenvalues -- 0.74941 0.75273 0.76305 0.78806 0.80128 Alpha virt. eigenvalues -- 0.80767 0.83194 0.91370 0.95273 0.97918 Alpha virt. eigenvalues -- 1.04009 1.05530 1.06288 1.08462 1.11025 Alpha virt. eigenvalues -- 1.12341 1.19060 1.20100 1.21763 1.24634 Alpha virt. eigenvalues -- 1.27986 1.30985 1.31759 1.37761 1.41397 Alpha virt. eigenvalues -- 1.44050 1.53960 1.60124 1.63341 1.69096 Alpha virt. eigenvalues -- 1.69163 1.70837 1.78524 1.80312 1.85253 Alpha virt. eigenvalues -- 1.91694 1.97728 2.00747 2.07766 2.11683 Alpha virt. eigenvalues -- 2.16640 2.19691 2.25108 2.26810 2.33413 Alpha virt. eigenvalues -- 2.35714 2.39716 2.40667 2.46160 2.58763 Alpha virt. eigenvalues -- 2.62251 2.64652 2.65979 2.74054 2.75096 Alpha virt. eigenvalues -- 2.79948 2.82428 2.84729 2.90296 2.97189 Alpha virt. eigenvalues -- 3.07283 3.09244 3.11505 3.13740 3.21852 Alpha virt. eigenvalues -- 3.24146 3.25724 3.34810 3.35714 3.36884 Alpha virt. eigenvalues -- 3.38460 3.47866 3.48281 3.50483 3.51409 Alpha virt. eigenvalues -- 3.56699 3.62582 3.66603 3.67552 3.69127 Alpha virt. eigenvalues -- 3.78437 3.84748 3.99176 4.11072 4.18666 Alpha virt. eigenvalues -- 4.23716 4.26730 4.52436 4.89684 5.06365 Alpha virt. eigenvalues -- 5.31966 6.02004 6.81035 6.84945 7.05108 Alpha virt. eigenvalues -- 7.22597 7.27615 23.78526 23.95797 24.05489 Alpha virt. eigenvalues -- 24.11672 50.02158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.395073 0.199703 -0.179103 -0.059377 0.003865 0.003743 2 C 0.199703 4.827318 0.221478 0.039736 0.008656 0.001397 3 C -0.179103 0.221478 5.168228 0.525560 -0.012341 -0.051709 4 C -0.059377 0.039736 0.525560 4.999027 0.371635 0.412618 5 H 0.003865 0.008656 -0.012341 0.371635 0.565055 -0.035662 6 H 0.003743 0.001397 -0.051709 0.412618 -0.035662 0.524726 7 H 0.008004 -0.023535 0.355783 -0.019072 -0.009525 0.007192 8 O -0.066500 0.423954 -0.090247 -0.029432 0.000380 0.005870 9 H 0.439879 -0.064613 0.005821 -0.000297 0.000012 -0.000012 10 H 0.391792 -0.037578 0.008376 -0.000452 -0.000028 -0.000010 11 H 0.391792 -0.037578 0.008376 -0.000452 -0.000028 -0.000010 7 8 9 10 11 1 C 0.008004 -0.066500 0.439879 0.391792 0.391792 2 C -0.023535 0.423954 -0.064613 -0.037578 -0.037578 3 C 0.355783 -0.090247 0.005821 0.008376 0.008376 4 C -0.019072 -0.029432 -0.000297 -0.000452 -0.000452 5 H -0.009525 0.000380 0.000012 -0.000028 -0.000028 6 H 0.007192 0.005870 -0.000012 -0.000010 -0.000010 7 H 0.589810 0.004679 -0.000065 0.000257 0.000257 8 O 0.004679 8.202553 0.005299 0.001315 0.001315 9 H -0.000065 0.005299 0.514388 -0.022659 -0.022659 10 H 0.000257 0.001315 -0.022659 0.553429 -0.032319 11 H 0.000257 0.001315 -0.022659 -0.032319 0.553429 Mulliken charges: 1 1 C -0.528870 2 C 0.441061 3 C 0.039777 4 C -0.239492 5 H 0.107980 6 H 0.131856 7 H 0.086215 8 O -0.459185 9 H 0.144905 10 H 0.137876 11 H 0.137876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108214 2 C 0.441061 3 C 0.125993 4 C 0.000345 8 O -0.459185 APT charges: 1 1 C -0.117041 2 C 0.899906 3 C -0.269633 4 C -0.006099 5 H 0.043319 6 H 0.071918 7 H 0.024641 8 O -0.696287 9 H 0.015289 10 H 0.016993 11 H 0.016993 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067766 2 C 0.899906 3 C -0.244992 4 C 0.109138 8 O -0.696287 Electronic spatial extent (au): = 442.9788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5337 Y= -1.4036 Z= 0.0000 Tot= 2.8965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4505 YY= -28.2175 ZZ= -31.5431 XY= 3.5392 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0468 YY= 2.1862 ZZ= -1.1394 XY= 3.5392 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2843 YYY= -4.3055 ZZZ= -0.0000 XYY= 0.3748 XXY= -3.6339 XXZ= -0.0000 XZZ= -0.0662 YZZ= 4.0227 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.2755 YYYY= -339.1488 ZZZZ= -41.3778 XXXY= -36.8677 XXXZ= 0.0000 YYYX= -35.5373 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -94.7752 XXZZ= -36.7176 YYZZ= -74.0447 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -13.2323 N-N= 1.602647429438D+02 E-N=-8.600478803836D+02 KE= 2.303558606502D+02 Symmetry A' KE= 2.224723771619D+02 Symmetry A" KE= 7.883483488324D+00 Exact polarizability: 56.332 7.093 65.422 0.000 0.000 36.320 Approx polarizability: 85.325 6.870 87.534 0.000 0.000 52.698 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 --- -0.0013 -0.0012 -0.0011 3.9727 4.1867 7.2576 Low frequencies --- 90.9266 125.3518 268.4686 Diagonal vibrational polarizability: 2.6971003 6.8148773 5.0397759 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 -- 90.9243 125.3516 268.4686 Red. masses -- 2.2295 1.0722 2.9330 Frc consts -- 0.0109 0.0099 0.1246 IR Inten -- 0.8988 0.0003 4.3859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.14 0.00 0.00 0.00 0.06 -0.14 0.00 2 6 -0.00 0.00 0.06 0.00 -0.00 0.02 -0.12 0.06 0.00 3 6 -0.00 0.00 0.21 -0.00 -0.00 0.05 -0.08 0.07 -0.00 4 6 0.00 -0.00 -0.18 -0.00 0.00 -0.01 0.16 -0.18 0.00 5 1 0.00 -0.00 -0.13 -0.00 0.00 0.02 0.49 -0.10 -0.00 6 1 0.00 -0.00 -0.58 -0.00 0.00 -0.08 0.07 -0.52 0.00 7 1 0.00 0.00 0.57 -0.00 -0.00 0.13 -0.04 0.24 -0.00 8 8 -0.00 0.00 0.08 0.00 -0.00 -0.04 -0.07 0.21 -0.00 9 1 0.00 -0.00 -0.34 -0.00 0.00 0.51 0.29 -0.06 0.00 10 1 0.00 0.18 -0.10 0.36 -0.34 -0.33 0.02 -0.29 -0.00 11 1 -0.00 -0.18 -0.10 -0.36 0.34 -0.33 0.02 -0.29 0.00 4 5 6 A' A" A' Frequencies -- 416.4062 459.5035 601.0315 Red. masses -- 2.9662 1.6313 3.5808 Frc consts -- 0.3030 0.2029 0.7621 IR Inten -- 3.6098 0.4351 12.3629 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.18 0.00 -0.00 0.00 -0.01 -0.25 -0.17 -0.00 2 6 -0.08 0.03 0.00 0.00 -0.00 0.20 -0.04 -0.12 -0.00 3 6 0.11 0.13 0.00 -0.00 -0.00 0.05 0.19 -0.09 0.00 4 6 0.06 0.22 -0.00 -0.00 -0.00 -0.03 0.07 0.07 -0.00 5 1 -0.09 0.18 -0.00 -0.00 -0.00 -0.60 -0.33 -0.02 -0.00 6 1 0.11 0.39 0.00 -0.00 -0.00 0.44 0.18 0.49 0.00 7 1 0.12 0.19 -0.00 -0.00 -0.00 -0.42 0.21 0.02 -0.00 8 8 -0.14 -0.14 -0.00 0.00 0.00 -0.10 0.07 0.23 -0.00 9 1 0.45 -0.05 0.00 -0.00 0.00 -0.21 -0.45 -0.24 0.00 10 1 0.00 -0.44 -0.01 0.18 0.20 -0.11 -0.22 -0.07 0.00 11 1 0.00 -0.44 0.01 -0.18 -0.20 -0.11 -0.22 -0.07 -0.00 7 8 9 A" A' A' Frequencies -- 683.3933 777.3084 958.9764 Red. masses -- 1.6535 2.7257 1.6731 Frc consts -- 0.4550 0.9703 0.9065 IR Inten -- 8.9205 3.5808 30.5265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 -0.11 -0.14 -0.00 0.16 -0.05 0.00 2 6 -0.00 0.00 -0.16 0.11 -0.08 0.00 -0.08 -0.12 -0.00 3 6 -0.00 0.00 0.17 -0.14 0.21 0.00 -0.03 0.04 -0.00 4 6 0.00 0.00 -0.01 -0.01 0.12 -0.00 0.03 0.01 -0.00 5 1 0.00 0.00 -0.59 0.55 0.25 -0.00 -0.12 -0.02 -0.00 6 1 -0.00 -0.00 0.32 -0.14 -0.41 0.00 0.08 0.18 0.00 7 1 -0.00 0.00 -0.25 -0.16 0.13 0.00 0.04 0.32 0.00 8 8 -0.00 -0.00 0.04 0.13 -0.06 -0.00 -0.07 0.02 0.00 9 1 0.00 0.00 0.23 -0.42 -0.25 0.00 -0.45 -0.25 -0.00 10 1 -0.30 -0.28 0.12 -0.09 0.03 0.01 0.22 0.46 0.06 11 1 0.30 0.28 0.12 -0.09 0.03 -0.01 0.22 0.46 -0.06 10 11 12 A" A" A" Frequencies -- 1011.9273 1021.4395 1046.7003 Red. masses -- 1.3774 1.0811 1.8889 Frc consts -- 0.8310 0.6646 1.2193 IR Inten -- 17.6307 35.8037 0.7514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.16 2 6 -0.00 -0.00 0.03 0.00 0.00 0.01 -0.00 0.00 0.21 3 6 -0.00 0.00 0.08 -0.00 -0.00 -0.07 -0.00 0.00 -0.07 4 6 0.00 -0.00 -0.16 0.00 -0.00 -0.03 0.00 0.00 0.04 5 1 -0.00 -0.00 0.78 -0.00 -0.00 -0.14 0.00 0.00 0.04 6 1 0.00 0.00 0.50 0.00 0.00 0.62 0.00 -0.00 -0.28 7 1 -0.00 0.00 -0.29 -0.00 -0.00 0.76 -0.00 -0.00 -0.03 8 8 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 9 1 0.00 0.00 0.05 0.00 0.00 0.04 0.00 -0.00 0.34 10 1 -0.07 -0.05 0.02 -0.05 -0.03 0.02 -0.48 -0.32 0.14 11 1 0.07 0.05 0.02 0.05 0.03 0.02 0.48 0.32 0.14 13 14 15 A' A' A' Frequencies -- 1087.1750 1196.1196 1330.3654 Red. masses -- 1.6176 2.5947 1.3701 Frc consts -- 1.1265 2.1872 1.4287 IR Inten -- 9.3416 95.3531 2.6011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.00 0.03 -0.16 0.00 0.00 -0.02 0.00 2 6 0.05 0.04 0.00 0.10 0.32 -0.00 0.01 0.05 0.00 3 6 -0.12 0.09 0.00 0.03 -0.01 0.00 0.12 -0.03 -0.00 4 6 0.05 -0.12 0.00 0.01 -0.05 -0.00 -0.12 -0.01 0.00 5 1 -0.54 -0.25 -0.00 -0.18 -0.10 0.00 -0.11 -0.02 -0.00 6 1 0.19 0.44 -0.00 0.03 0.01 0.00 -0.26 -0.50 -0.00 7 1 0.01 0.58 -0.00 -0.07 -0.45 -0.00 0.32 0.73 0.00 8 8 0.07 -0.05 -0.00 -0.06 -0.03 -0.00 0.00 -0.01 -0.00 9 1 0.05 0.03 0.00 -0.61 -0.37 -0.00 -0.05 -0.04 -0.00 10 1 -0.06 -0.11 -0.01 -0.09 0.15 0.12 -0.04 0.01 0.04 11 1 -0.06 -0.11 0.01 -0.09 0.15 -0.12 -0.04 0.01 -0.04 16 17 18 A' A' A' Frequencies -- 1385.3388 1438.8757 1464.9365 Red. masses -- 1.2827 1.2527 1.0604 Frc consts -- 1.4504 1.5280 1.3408 IR Inten -- 28.8307 66.4249 18.2348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.10 0.00 -0.01 -0.03 0.00 0.02 -0.05 0.00 2 6 0.02 0.03 0.00 0.02 0.06 0.00 -0.02 -0.01 0.00 3 6 0.01 0.01 -0.00 -0.04 -0.12 -0.00 -0.00 0.01 -0.00 4 6 -0.00 -0.01 0.00 -0.05 -0.01 -0.00 0.01 0.00 -0.00 5 1 -0.09 -0.03 -0.00 0.69 0.18 0.00 -0.08 -0.02 0.00 6 1 -0.02 -0.06 0.00 0.11 0.55 -0.00 -0.00 -0.05 -0.00 7 1 -0.00 -0.04 0.00 0.08 0.34 0.00 -0.03 -0.07 0.00 8 8 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 -0.00 -0.00 9 1 0.46 0.11 -0.00 0.07 0.00 -0.00 0.44 0.11 -0.00 10 1 0.40 0.38 -0.26 -0.02 0.09 0.03 -0.40 0.32 0.36 11 1 0.40 0.38 0.26 -0.02 0.09 -0.03 -0.40 0.32 -0.36 19 20 21 A" A' A' Frequencies -- 1474.1142 1663.4707 1761.5193 Red. masses -- 1.0474 4.9176 8.2784 Frc consts -- 1.3410 8.0173 15.1347 IR Inten -- 9.3526 63.8544 126.2388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.00 0.00 0.00 -0.04 0.01 0.00 2 6 -0.00 0.00 -0.02 0.15 -0.12 -0.00 0.59 -0.16 -0.00 3 6 -0.00 -0.00 0.01 0.22 0.33 0.00 -0.15 -0.15 0.00 4 6 0.00 0.00 -0.00 -0.25 -0.27 0.00 0.13 0.12 0.00 5 1 -0.00 -0.00 -0.01 0.43 -0.16 0.00 -0.26 0.06 -0.00 6 1 -0.00 -0.00 0.01 -0.07 0.53 -0.00 0.06 -0.25 -0.00 7 1 -0.00 -0.00 -0.01 0.09 -0.35 -0.00 -0.04 0.37 -0.00 8 8 0.00 -0.00 0.00 -0.12 0.05 -0.00 -0.37 0.12 -0.00 9 1 0.00 0.00 0.73 0.08 0.03 0.00 0.22 0.08 -0.00 10 1 0.00 0.48 0.06 -0.06 -0.01 0.04 -0.15 -0.02 0.09 11 1 -0.00 -0.48 0.06 -0.06 -0.01 -0.04 -0.15 -0.02 -0.09 22 23 24 A' A" A' Frequencies -- 3023.0412 3074.1219 3137.3490 Red. masses -- 1.0380 1.0984 1.0586 Frc consts -- 5.5890 6.1155 6.1389 IR Inten -- 2.4549 7.9760 8.7638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 -0.00 0.00 -0.09 0.01 -0.01 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.00 5 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.63 0.00 6 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.63 -0.17 -0.00 7 1 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.34 -0.09 -0.00 8 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.13 0.34 -0.00 0.00 -0.00 -0.02 -0.05 0.14 0.00 10 1 0.37 -0.11 0.53 0.41 -0.12 0.56 -0.02 0.00 -0.03 11 1 0.37 -0.11 -0.53 -0.41 0.12 0.56 -0.02 0.00 0.03 25 26 27 A' A' A' Frequencies -- 3139.6320 3152.2401 3229.6150 Red. masses -- 1.0996 1.0919 1.1174 Frc consts -- 6.3862 6.3923 6.8670 IR Inten -- 6.9619 10.1228 1.8374 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.08 0.02 -0.00 0.01 -0.00 -0.00 4 6 0.01 0.01 0.00 0.03 0.01 -0.00 0.07 -0.07 0.00 5 1 0.03 -0.12 0.00 0.04 -0.15 0.00 -0.16 0.71 0.00 6 1 -0.12 0.03 0.00 -0.32 0.09 0.00 -0.65 0.16 0.00 7 1 -0.01 0.00 -0.00 0.90 -0.23 0.00 -0.11 0.03 -0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.30 0.87 -0.00 0.02 -0.04 -0.00 -0.00 0.00 -0.00 10 1 -0.13 0.03 -0.20 0.01 -0.00 0.02 -0.00 0.00 -0.00 11 1 -0.13 0.03 0.20 0.01 -0.00 -0.02 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 Molecular mass: 70.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 175.914360 452.370318 617.165225 X 0.311518 0.950240 0.000000 Y 0.950240 -0.311518 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49236 0.19147 0.14034 Rotational constants (GHZ): 10.25920 3.98952 2.92424 Zero-point vibrational energy 233387.5 (Joules/Mol) 55.78095 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.82 180.35 386.27 599.12 661.12 (Kelvin) 864.75 983.25 1118.37 1379.75 1455.94 1469.62 1505.97 1564.20 1720.95 1914.10 1993.19 2070.22 2107.72 2120.92 2393.36 2534.43 4349.48 4422.98 4513.95 4517.23 4535.37 4646.70 Zero-point correction= 0.088893 (Hartree/Particle) Thermal correction to Energy= 0.094765 Thermal correction to Enthalpy= 0.095709 Thermal correction to Gibbs Free Energy= 0.059810 Sum of electronic and zero-point Energies= -231.223948 Sum of electronic and thermal Energies= -231.218076 Sum of electronic and thermal Enthalpies= -231.217132 Sum of electronic and thermal Free Energies= -231.253031 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.466 19.477 75.556 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.657 Rotational 0.889 2.981 25.399 Vibrational 57.688 13.515 11.500 Vibration 1 0.602 1.956 3.640 Vibration 2 0.610 1.928 3.016 Vibration 3 0.673 1.731 1.606 Vibration 4 0.780 1.435 0.904 Vibration 5 0.817 1.340 0.768 Vibration 6 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.308576D-27 -27.510638 -63.345584 Total V=0 0.238280D+14 13.377088 30.801884 Vib (Bot) 0.168822D-39 -39.772572 -91.579732 Vib (Bot) 1 0.226091D+01 0.354283 0.815767 Vib (Bot) 2 0.162821D+01 0.211710 0.487480 Vib (Bot) 3 0.720426D+00 -0.142411 -0.327912 Vib (Bot) 4 0.422833D+00 -0.373831 -0.860778 Vib (Bot) 5 0.370308D+00 -0.431437 -0.993421 Vib (Bot) 6 0.248175D+00 -0.605242 -1.393621 Vib (V=0) 0.130363D+02 1.115154 2.567736 Vib (V=0) 1 0.281554D+01 0.449561 1.035153 Vib (V=0) 2 0.220325D+01 0.343064 0.789934 Vib (V=0) 3 0.137693D+01 0.138913 0.319859 Vib (V=0) 4 0.115482D+01 0.062514 0.143943 Vib (V=0) 5 0.112220D+01 0.050069 0.115287 Vib (V=0) 6 0.105820D+01 0.024569 0.056572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230404D+08 7.362490 16.952761 Rotational 0.793312D+05 4.899444 11.281387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018341 0.000000000 -0.000020791 2 6 -0.000062722 0.000000000 -0.000093736 3 6 0.000065734 -0.000000000 0.000095788 4 6 -0.000053294 0.000000000 -0.000101220 5 1 -0.000004420 -0.000000000 0.000027483 6 1 0.000019893 0.000000000 0.000018509 7 1 -0.000017287 -0.000000000 -0.000016945 8 8 0.000040292 0.000000000 0.000040126 9 1 0.000018770 -0.000000000 0.000016852 10 1 -0.000012653 0.000012554 0.000016968 11 1 -0.000012653 -0.000012554 0.000016968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101220 RMS 0.000037840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070146 RMS 0.000023492 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 --- 0.00104 0.00284 0.02178 0.02956 0.03602 Eigenvalues --- 0.04527 0.05369 0.05523 0.10143 0.10716 Eigenvalues --- 0.12035 0.12553 0.12878 0.13057 0.16824 Eigenvalues --- 0.21095 0.21328 0.29388 0.32121 0.32974 Eigenvalues --- 0.33854 0.34848 0.35242 0.35885 0.35975 Eigenvalues --- 0.61220 0.81449 Angle between quadratic step and forces= 27.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023390 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85832 -0.00003 0.00000 -0.00012 -0.00012 2.85820 R2 2.05589 -0.00002 0.00000 -0.00006 -0.00006 2.05583 R3 2.06812 -0.00000 0.00000 -0.00002 -0.00002 2.06810 R4 2.06812 -0.00000 0.00000 -0.00002 -0.00002 2.06810 R5 2.82564 0.00002 0.00000 0.00021 0.00021 2.82584 R6 2.29461 -0.00002 0.00000 -0.00003 -0.00003 2.29458 R7 2.51314 -0.00006 0.00000 -0.00013 -0.00013 2.51301 R8 2.05156 -0.00000 0.00000 -0.00002 -0.00002 2.05155 R9 2.04655 0.00001 0.00000 0.00004 0.00004 2.04659 R10 2.04861 -0.00001 0.00000 -0.00002 -0.00002 2.04859 A1 1.92242 -0.00001 0.00000 -0.00006 -0.00006 1.92235 A2 1.92168 -0.00002 0.00000 -0.00014 -0.00014 1.92154 A3 1.92168 -0.00002 0.00000 -0.00014 -0.00014 1.92154 A4 1.91624 0.00001 0.00000 0.00002 0.00002 1.91626 A5 1.91624 0.00001 0.00000 0.00002 0.00002 1.91626 A6 1.86480 0.00003 0.00000 0.00033 0.00033 1.86512 A7 2.02831 0.00001 0.00000 0.00004 0.00004 2.02835 A8 2.12640 0.00006 0.00000 0.00024 0.00024 2.12664 A9 2.12848 -0.00007 0.00000 -0.00028 -0.00028 2.12819 A10 2.12667 -0.00004 0.00000 -0.00025 -0.00025 2.12641 A11 2.04858 -0.00000 0.00000 -0.00007 -0.00007 2.04852 A12 2.10794 0.00005 0.00000 0.00032 0.00032 2.10826 A13 2.12504 0.00002 0.00000 0.00021 0.00021 2.12524 A14 2.09629 0.00002 0.00000 0.00014 0.00014 2.09643 A15 2.06186 -0.00004 0.00000 -0.00035 -0.00035 2.06151 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 -1.02585 -0.00001 0.00000 -0.00011 -0.00011 -1.02597 D4 2.11574 -0.00001 0.00000 -0.00011 -0.00011 2.11563 D5 1.02585 0.00001 0.00000 0.00011 0.00011 1.02597 D6 -2.11574 0.00001 0.00000 0.00011 0.00011 -2.11563 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-5.731400D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5126 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4953 -DE/DX = 0.0 ! ! R6 R(2,8) 1.2143 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3299 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.083 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0841 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.1465 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.104 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.104 -DE/DX = 0.0 ! ! A4 A(9,1,10) 109.7925 -DE/DX = 0.0 ! ! A5 A(9,1,11) 109.7925 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.8451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2134 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.8339 -DE/DX = 0.0001 ! ! A9 A(3,2,8) 121.9526 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 121.849 -DE/DX = 0.0 ! ! A11 A(2,3,7) 117.3751 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7758 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.7556 -DE/DX = 0.0 ! ! A14 A(3,4,6) 120.1087 -DE/DX = 0.0 ! ! A15 A(5,4,6) 118.1358 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -58.777 -DE/DX = 0.0 ! ! D4 D(10,1,2,8) 121.223 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) 58.777 -DE/DX = 0.0 ! ! D6 D(11,1,2,8) -121.223 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 180.0 -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 0.113956D+01 0.289648D+01 0.966160D+01 x 0.107534D+01 0.273323D+01 0.911709D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.377160D+00 -0.958644D+00 -0.319769D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.526912D+02 0.780803D+01 0.868761D+01 aniso 0.285646D+02 0.423283D+01 0.470966D+01 xx 0.543552D+02 0.805461D+01 0.896196D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.363202D+02 0.538210D+01 0.598840D+01 zx 0.533297D+01 0.790264D+00 0.879287D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.673982D+02 0.998739D+01 0.111125D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.09620188 -0.00000000 0.00647902 6 2.74926564 0.00000000 -1.05713301 6 4.85107657 0.00000000 0.83141293 6 7.26430062 0.00000000 0.12983871 1 8.78436906 0.00000000 1.50015847 1 7.75637944 0.00000000 -1.85879531 1 4.33513227 0.00000000 2.81704002 8 3.14724996 -0.00000000 -3.31696267 1 -1.27925109 -0.00000000 -1.52152912 1 -0.18900116 -1.66080690 1.20543475 1 -0.18900116 1.66080690 1.20543475 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113956D+01 0.289648D+01 0.966160D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113956D+01 0.289648D+01 0.966160D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.526912D+02 0.780803D+01 0.868761D+01 aniso 0.285646D+02 0.423283D+01 0.470966D+01 xx 0.693006D+02 0.102693D+02 0.114261D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.363202D+02 0.538210D+01 0.598840D+01 zx 0.910615D-01 0.134939D-01 0.150140D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.524528D+02 0.777270D+01 0.864830D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H6O1\BESSELMAN\22-Mar -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H6O but-3-en-2-one Cs\\0,1\C,0.0200842528,0.,0.0469040 129\C,-0.0463729825,0.,1.5580034294\C,1.2647933029,0.,2.2767877275\C,1 .3371150911,0.,3.6047145204\H,2.287616083,0.,4.1237664708\H,0.43026689 93,0.,4.1987279678\H,2.1659601345,0.,1.6713836098\O,-1.1051235326,0.,2 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LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 3 minutes 52.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 54.1 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 22 08:02:52 2024.