Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672926/Gau-29028.inp" -scrdir="/scratch/webmo-13362/672926/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29029. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #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; ------------------------- C3H5O(-1) acetone enolate ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54406 B2 1.38335 B3 1.08554 B4 1.08442 B5 1.27154 B6 1.09582 B7 1.09582 B8 1.09539 A1 117.02551 A2 120.22608 A3 121.52961 A4 115.2657 A5 109.16128 A6 109.16128 A7 113.40377 D1 -180. D2 0. D3 180. D4 121.62799 D5 -121.62799 D6 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5441 estimate D2E/DX2 ! ! R2 R(1,7) 1.0958 estimate D2E/DX2 ! ! R3 R(1,8) 1.0958 estimate D2E/DX2 ! ! R4 R(1,9) 1.0954 estimate D2E/DX2 ! ! R5 R(2,3) 1.3834 estimate D2E/DX2 ! ! R6 R(2,6) 1.2715 estimate D2E/DX2 ! ! R7 R(3,4) 1.0855 estimate D2E/DX2 ! ! R8 R(3,5) 1.0844 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.1613 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.1613 estimate D2E/DX2 ! ! A3 A(2,1,9) 113.4038 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.085 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.9184 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.9184 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.0255 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.2657 estimate D2E/DX2 ! ! A9 A(3,2,6) 127.7088 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.2261 estimate D2E/DX2 ! ! A11 A(2,3,5) 121.5296 estimate D2E/DX2 ! ! A12 A(4,3,5) 118.2443 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 121.628 estimate D2E/DX2 ! ! D2 D(7,1,2,6) -58.372 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -121.628 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 58.372 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 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= 40 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 1.544062 3 6 0 1.232299 0.000000 2.172641 4 1 0 1.292906 0.000000 3.256484 5 1 0 2.157467 0.000000 1.606920 6 8 0 -1.149899 0.000000 2.086775 7 1 0 -0.542815 -0.881368 -0.359680 8 1 0 -0.542815 0.881368 -0.359680 9 1 0 1.005269 0.000000 -0.435097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544062 0.000000 3 C 2.497784 1.383355 0.000000 4 H 3.503754 2.145692 1.085536 0.000000 5 H 2.690141 2.158383 1.084425 1.862398 0.000000 6 O 2.382624 1.271537 2.383745 2.708416 3.341996 7 H 1.095823 2.166954 3.215663 4.150099 3.454830 8 H 1.095823 2.166954 3.215663 4.150099 3.454830 9 H 1.095388 2.219828 2.617602 3.702770 2.344653 6 7 8 9 6 O 0.000000 7 H 2.670300 0.000000 8 H 2.670300 1.762736 0.000000 9 H 3.317317 1.782992 1.782992 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 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 -0.447841 -1.303675 0.000000 2 6 0 -0.000000 0.174014 0.000000 3 6 0 1.361641 0.418156 -0.000000 4 1 0 1.734001 1.437831 -0.000000 5 1 0 2.082958 -0.391583 -0.000000 6 8 0 -0.943061 1.026916 0.000000 7 1 0 -1.071644 -1.490456 0.881368 8 1 0 -1.071644 -1.490456 -0.881368 9 1 0 0.388020 -2.011638 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4629385 9.4011623 5.1085874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.5450172973 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 7.66D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=69692413. 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. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -192.624607946 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0041 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.85082 -10.01543 -9.98544 -9.92948 -0.76918 Alpha occ. eigenvalues -- -0.55111 -0.48140 -0.31222 -0.24739 -0.24187 Alpha occ. eigenvalues -- -0.23968 -0.18254 -0.15832 -0.12793 -0.02195 Alpha occ. eigenvalues -- 0.01182 Alpha virt. eigenvalues -- 0.13786 0.15991 0.18073 0.18257 0.19227 Alpha virt. eigenvalues -- 0.20316 0.21490 0.24251 0.24866 0.26085 Alpha virt. eigenvalues -- 0.26268 0.26698 0.28624 0.33698 0.34202 Alpha virt. eigenvalues -- 0.35706 0.38114 0.39118 0.41880 0.43353 Alpha virt. eigenvalues -- 0.45019 0.47191 0.50415 0.54336 0.57292 Alpha virt. eigenvalues -- 0.59100 0.60663 0.65155 0.67809 0.72173 Alpha virt. eigenvalues -- 0.72970 0.74593 0.78038 0.78378 0.80279 Alpha virt. eigenvalues -- 0.82348 0.83668 0.87323 0.88563 0.89242 Alpha virt. eigenvalues -- 0.94342 0.97493 0.99540 1.02475 1.05669 Alpha virt. eigenvalues -- 1.08902 1.20805 1.23435 1.27420 1.28357 Alpha virt. eigenvalues -- 1.31186 1.34867 1.35101 1.41447 1.44094 Alpha virt. eigenvalues -- 1.45080 1.49094 1.56899 1.63040 1.66416 Alpha virt. eigenvalues -- 1.69562 1.86241 1.90060 1.91491 1.95831 Alpha virt. eigenvalues -- 1.97640 2.02206 2.02941 2.09636 2.21225 Alpha virt. eigenvalues -- 2.31819 2.32631 2.41343 2.42052 2.49292 Alpha virt. eigenvalues -- 2.50132 2.51041 2.54962 2.63412 2.69778 Alpha virt. eigenvalues -- 2.78143 2.80696 2.83818 2.96314 3.00444 Alpha virt. eigenvalues -- 3.02953 3.07679 3.11813 3.31866 3.35771 Alpha virt. eigenvalues -- 3.39062 3.40902 3.42450 3.51835 3.52511 Alpha virt. eigenvalues -- 3.58393 3.59795 3.64921 3.69455 3.78502 Alpha virt. eigenvalues -- 3.82558 3.84442 3.89029 3.99581 4.12890 Alpha virt. eigenvalues -- 4.35306 4.38031 4.43472 4.47968 4.95053 Alpha virt. eigenvalues -- 5.30443 5.47792 6.16444 7.05874 7.09734 Alpha virt. eigenvalues -- 7.28362 7.47337 7.47733 24.07305 24.15334 Alpha virt. eigenvalues -- 24.33690 50.26506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.493496 0.726259 -1.816369 0.023326 0.076007 -0.270954 2 C 0.726259 5.592332 -1.103310 -0.023193 0.054394 0.658660 3 C -1.816369 -1.103310 8.924923 0.379329 0.209887 -0.219354 4 H 0.023326 -0.023193 0.379329 0.648645 -0.053604 -0.004078 5 H 0.076007 0.054394 0.209887 -0.053604 0.694299 0.009293 6 O -0.270954 0.658660 -0.219354 -0.004078 0.009293 8.498486 7 H 0.406269 -0.033720 -0.017725 -0.000460 0.000908 0.002146 8 H 0.406269 -0.033720 -0.017725 -0.000460 0.000908 0.002146 9 H 0.289561 -0.068031 0.135506 0.000249 -0.007413 0.013371 7 8 9 1 C 0.406269 0.406269 0.289561 2 C -0.033720 -0.033720 -0.068031 3 C -0.017725 -0.017725 0.135506 4 H -0.000460 -0.000460 0.000249 5 H 0.000908 0.000908 -0.007413 6 O 0.002146 0.002146 0.013371 7 H 0.649577 -0.047152 -0.039862 8 H -0.047152 0.649577 -0.039862 9 H -0.039862 -0.039862 0.653668 Mulliken charges: 1 1 C -0.333864 2 C 0.230328 3 C -0.475162 4 H 0.030245 5 H 0.015321 6 O -0.689717 7 H 0.080018 8 H 0.080018 9 H 0.062813 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111016 2 C 0.230328 3 C -0.429596 6 O -0.689717 Electronic spatial extent (au): = 296.8252 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2649 Y= -3.2549 Z= -0.0000 Tot= 3.2657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7673 YY= -35.1031 ZZ= -31.6251 XY= 1.8246 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9355 YY= -0.2713 ZZ= 3.2067 XY= 1.8246 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7202 YYY= 1.7435 ZZZ= 0.0000 XYY= 2.9728 XXY= -4.9590 XXZ= 0.0000 XZZ= -7.9792 YZZ= -0.9861 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.4897 YYYY= -227.6076 ZZZZ= -58.6145 XXXY= -15.2522 XXXZ= 0.0000 YYYX= -13.1909 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -74.8375 XXZZ= -53.8645 YYZZ= -45.7518 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -5.6206 N-N= 1.115450172973D+02 E-N=-6.802871361454D+02 KE= 1.918291758917D+02 Symmetry A' KE= 1.838766777963D+02 Symmetry A" KE= 7.952498095471D+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 0.000165820 -0.000000000 0.000085771 2 6 0.000039497 -0.000000000 -0.000028439 3 6 0.000018420 -0.000000000 0.000013328 4 1 -0.000004472 0.000000000 0.000015953 5 1 -0.000008456 0.000000000 0.000005758 6 8 -0.000009883 0.000000000 -0.000001210 7 1 -0.000109864 0.000128208 -0.000052639 8 1 -0.000109864 -0.000128208 -0.000052639 9 1 0.000018802 -0.000000000 0.000014117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165820 RMS 0.000061260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181950 RMS 0.000049360 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01198 0.02309 0.02309 0.06686 Eigenvalues --- 0.07309 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25000 0.25000 0.28162 0.34148 Eigenvalues --- 0.34148 0.34197 0.35334 0.35465 0.48494 Eigenvalues --- 0.75761 RFO step: Lambda=-7.07036995D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054195 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91785 0.00001 0.00000 0.00002 0.00002 2.91787 R2 2.07080 -0.00003 0.00000 -0.00009 -0.00009 2.07071 R3 2.07080 -0.00003 0.00000 -0.00009 -0.00009 2.07071 R4 2.06998 0.00001 0.00000 0.00003 0.00003 2.07002 R5 2.61416 0.00002 0.00000 0.00004 0.00004 2.61420 R6 2.40286 0.00001 0.00000 0.00001 0.00001 2.40287 R7 2.05137 0.00002 0.00000 0.00004 0.00004 2.05141 R8 2.04927 -0.00001 0.00000 -0.00003 -0.00003 2.04924 A1 1.90522 0.00007 0.00000 0.00026 0.00026 1.90548 A2 1.90522 0.00007 0.00000 0.00026 0.00026 1.90548 A3 1.97927 -0.00002 0.00000 0.00025 0.00025 1.97952 A4 1.86899 -0.00018 0.00000 -0.00187 -0.00187 1.86712 A5 1.90098 0.00003 0.00000 0.00049 0.00049 1.90147 A6 1.90098 0.00003 0.00000 0.00049 0.00049 1.90147 A7 2.04248 0.00006 0.00000 0.00025 0.00025 2.04273 A8 2.01177 -0.00004 0.00000 -0.00015 -0.00015 2.01161 A9 2.22894 -0.00002 0.00000 -0.00010 -0.00010 2.22884 A10 2.09834 -0.00001 0.00000 -0.00005 -0.00005 2.09829 A11 2.12109 0.00000 0.00000 0.00003 0.00003 2.12112 A12 2.06375 0.00000 0.00000 0.00002 0.00002 2.06377 D1 2.12281 0.00007 0.00000 0.00098 0.00098 2.12378 D2 -1.01878 0.00007 0.00000 0.00098 0.00098 -1.01781 D3 -2.12281 -0.00007 0.00000 -0.00098 -0.00098 -2.12378 D4 1.01878 -0.00007 0.00000 -0.00098 -0.00098 1.01781 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-3.535555D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5441 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,6) 1.2715 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.1613 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 109.1613 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 113.4038 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.085 -DE/DX = -0.0002 ! ! A5 A(7,1,9) 108.9184 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.9184 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0255 -DE/DX = 0.0001 ! ! A8 A(1,2,6) 115.2657 -DE/DX = 0.0 ! ! A9 A(3,2,6) 127.7088 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2261 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.5296 -DE/DX = 0.0 ! ! A12 A(4,3,5) 118.2443 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 121.628 -DE/DX = 0.0001 ! ! D2 D(7,1,2,6) -58.372 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) -121.628 -DE/DX = -0.0001 ! ! D4 D(8,1,2,6) 58.372 -DE/DX = -0.0001 ! ! D5 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.544062 3 6 0 1.232299 -0.000000 2.172641 4 1 0 1.292906 0.000000 3.256484 5 1 0 2.157467 -0.000000 1.606920 6 8 0 -1.149899 0.000000 2.086775 7 1 0 -0.542815 -0.881368 -0.359680 8 1 0 -0.542815 0.881368 -0.359680 9 1 0 1.005269 -0.000000 -0.435097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544062 0.000000 3 C 2.497784 1.383355 0.000000 4 H 3.503754 2.145692 1.085536 0.000000 5 H 2.690141 2.158383 1.084425 1.862398 0.000000 6 O 2.382624 1.271537 2.383745 2.708416 3.341996 7 H 1.095823 2.166954 3.215663 4.150099 3.454830 8 H 1.095823 2.166954 3.215663 4.150099 3.454830 9 H 1.095388 2.219828 2.617602 3.702770 2.344653 6 7 8 9 6 O 0.000000 7 H 2.670300 0.000000 8 H 2.670300 1.762736 0.000000 9 H 3.317317 1.782992 1.782992 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 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 -0.447841 -1.303675 -0.000000 2 6 0 -0.000000 0.174014 0.000000 3 6 0 1.361641 0.418156 -0.000000 4 1 0 1.734001 1.437831 0.000000 5 1 0 2.082958 -0.391583 -0.000000 6 8 0 -0.943061 1.026916 0.000000 7 1 0 -1.071644 -1.490456 0.881368 8 1 0 -1.071644 -1.490456 -0.881368 9 1 0 0.388020 -2.011638 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4629385 9.4011623 5.1085874 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 O,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.54406196 B2=1.38335491 B3=1.08553647 B4=1.0844246 B5=1.27153693 B6=1.09582262 B7=1.09582262 B8=1.09538836 A1=117.0255088 A2=120.2260813 A3=121.5296142 A4=115.2657024 A5=109.16128129 A6=109.16128129 A7=113.4037694 D1=180. D2=0. D3=180. D4=121.62799295 D5=-121.62799295 D6=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C3H5O1(1-)\BESSELMAN\25 -Dec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C3H5O( -1) acetone enolate\\-1,1\C,0.,-0.0000000003,0.\C,0.,0.0000000057,1.54 406196\C,1.2322985211,-0.0000000006,2.172640644\H,1.2929056306,0.00000 00032,3.2564839051\H,2.1574671889,-0.0000000093,1.6069201671\O,-1.1498 99427,0.0000000158,2.0867750262\H,-0.5428149295,-0.8813679151,-0.35968 00931\H,-0.5428149171,0.8813679193,-0.3596800999\H,1.0052691084,-0.000 0000091,-0.435097311\\Version=ES64L-G16RevC.01\State=1-A'\HF=-192.6246 079\RMSD=5.263e-09\RMSF=6.126e-05\Dipole=0.4711568,0.,-1.1953134\Quadr upole=-2.768879,2.3841218,0.3847572,0.,0.578493,0.\PG=CS [SG(C3H3O1),X (H2)]\\@ The archive entry for this job was punched. LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 1 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:12:54 2021. 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-13362/672926/Gau-29029.chk" ------------------------- C3H5O(-1) acetone enolate ------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000003,0. C,0,0.,0.0000000057,1.54406196 C,0,1.2322985211,-0.0000000006,2.172640644 H,0,1.2929056306,0.0000000032,3.2564839051 H,0,2.1574671889,-0.0000000093,1.6069201671 O,0,-1.149899427,0.0000000158,2.0867750262 H,0,-0.5428149295,-0.8813679151,-0.3596800931 H,0,-0.5428149171,0.8813679193,-0.3596800999 H,0,1.0052691084,-0.0000000091,-0.435097311 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5441 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.2715 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.1613 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.1613 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 113.4038 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.085 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.9184 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.9184 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.0255 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 115.2657 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 127.7088 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.2261 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 121.5296 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 118.2443 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 121.628 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -58.372 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -121.628 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 58.372 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 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 0.000000 -0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.544062 3 6 0 1.232299 -0.000000 2.172641 4 1 0 1.292906 0.000000 3.256484 5 1 0 2.157467 -0.000000 1.606920 6 8 0 -1.149899 0.000000 2.086775 7 1 0 -0.542815 -0.881368 -0.359680 8 1 0 -0.542815 0.881368 -0.359680 9 1 0 1.005269 -0.000000 -0.435097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544062 0.000000 3 C 2.497784 1.383355 0.000000 4 H 3.503754 2.145692 1.085536 0.000000 5 H 2.690141 2.158383 1.084425 1.862398 0.000000 6 O 2.382624 1.271537 2.383745 2.708416 3.341996 7 H 1.095823 2.166954 3.215663 4.150099 3.454830 8 H 1.095823 2.166954 3.215663 4.150099 3.454830 9 H 1.095388 2.219828 2.617602 3.702770 2.344653 6 7 8 9 6 O 0.000000 7 H 2.670300 0.000000 8 H 2.670300 1.762736 0.000000 9 H 3.317317 1.782992 1.782992 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 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 -0.447841 -1.303675 -0.000000 2 6 0 -0.000000 0.174014 0.000000 3 6 0 1.361641 0.418156 -0.000000 4 1 0 1.734001 1.437831 0.000000 5 1 0 2.082958 -0.391583 -0.000000 6 8 0 -0.943061 1.026916 0.000000 7 1 0 -1.071644 -1.490456 0.881368 8 1 0 -1.071644 -1.490456 -0.881368 9 1 0 0.388020 -2.011638 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4629385 9.4011623 5.1085874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.5450172973 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 7.66D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/672926/Gau-29029.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=69692413. 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) = -192.624607946 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 138 NBasis= 138 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 138 NOA= 16 NOB= 16 NVA= 122 NVB= 122 **** Warning!!: The largest alpha MO coefficient is 0.37397036D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=69696542. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.23D-15 3.70D-09 XBig12= 9.29D+01 4.81D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.23D-15 3.70D-09 XBig12= 2.21D+01 1.95D+00. 27 vectors produced by pass 2 Test12= 7.23D-15 3.70D-09 XBig12= 2.03D-01 1.07D-01. 27 vectors produced by pass 3 Test12= 7.23D-15 3.70D-09 XBig12= 1.51D-03 7.69D-03. 27 vectors produced by pass 4 Test12= 7.23D-15 3.70D-09 XBig12= 3.56D-06 5.50D-04. 22 vectors produced by pass 5 Test12= 7.23D-15 3.70D-09 XBig12= 5.16D-09 2.49D-05. 10 vectors produced by pass 6 Test12= 7.23D-15 3.70D-09 XBig12= 6.46D-12 5.33D-07. 3 vectors produced by pass 7 Test12= 7.23D-15 3.70D-09 XBig12= 6.76D-15 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 64.03 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.85082 -10.01543 -9.98544 -9.92948 -0.76918 Alpha occ. eigenvalues -- -0.55111 -0.48140 -0.31222 -0.24739 -0.24187 Alpha occ. eigenvalues -- -0.23968 -0.18254 -0.15832 -0.12793 -0.02195 Alpha occ. eigenvalues -- 0.01182 Alpha virt. eigenvalues -- 0.13786 0.15991 0.18073 0.18257 0.19227 Alpha virt. eigenvalues -- 0.20316 0.21490 0.24251 0.24866 0.26085 Alpha virt. eigenvalues -- 0.26268 0.26698 0.28624 0.33698 0.34202 Alpha virt. eigenvalues -- 0.35706 0.38114 0.39118 0.41880 0.43353 Alpha virt. eigenvalues -- 0.45019 0.47191 0.50415 0.54336 0.57292 Alpha virt. eigenvalues -- 0.59100 0.60663 0.65155 0.67809 0.72173 Alpha virt. eigenvalues -- 0.72970 0.74593 0.78038 0.78378 0.80279 Alpha virt. eigenvalues -- 0.82348 0.83668 0.87323 0.88563 0.89242 Alpha virt. eigenvalues -- 0.94342 0.97493 0.99540 1.02475 1.05669 Alpha virt. eigenvalues -- 1.08902 1.20805 1.23435 1.27420 1.28357 Alpha virt. eigenvalues -- 1.31186 1.34867 1.35101 1.41447 1.44094 Alpha virt. eigenvalues -- 1.45080 1.49094 1.56899 1.63040 1.66416 Alpha virt. eigenvalues -- 1.69562 1.86241 1.90060 1.91491 1.95831 Alpha virt. eigenvalues -- 1.97640 2.02206 2.02941 2.09636 2.21225 Alpha virt. eigenvalues -- 2.31819 2.32631 2.41343 2.42052 2.49292 Alpha virt. eigenvalues -- 2.50132 2.51041 2.54962 2.63412 2.69778 Alpha virt. eigenvalues -- 2.78143 2.80696 2.83818 2.96314 3.00444 Alpha virt. eigenvalues -- 3.02953 3.07679 3.11813 3.31866 3.35771 Alpha virt. eigenvalues -- 3.39062 3.40902 3.42450 3.51835 3.52511 Alpha virt. eigenvalues -- 3.58393 3.59795 3.64921 3.69455 3.78502 Alpha virt. eigenvalues -- 3.82558 3.84442 3.89029 3.99581 4.12890 Alpha virt. eigenvalues -- 4.35306 4.38031 4.43472 4.47968 4.95053 Alpha virt. eigenvalues -- 5.30443 5.47792 6.16444 7.05874 7.09734 Alpha virt. eigenvalues -- 7.28362 7.47337 7.47733 24.07305 24.15334 Alpha virt. eigenvalues -- 24.33690 50.26506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.493497 0.726259 -1.816369 0.023326 0.076007 -0.270954 2 C 0.726259 5.592332 -1.103311 -0.023193 0.054394 0.658660 3 C -1.816369 -1.103311 8.924924 0.379329 0.209887 -0.219354 4 H 0.023326 -0.023193 0.379329 0.648645 -0.053604 -0.004078 5 H 0.076007 0.054394 0.209887 -0.053604 0.694299 0.009293 6 O -0.270954 0.658660 -0.219354 -0.004078 0.009293 8.498486 7 H 0.406269 -0.033720 -0.017725 -0.000460 0.000908 0.002146 8 H 0.406269 -0.033720 -0.017725 -0.000460 0.000908 0.002146 9 H 0.289560 -0.068031 0.135506 0.000249 -0.007413 0.013371 7 8 9 1 C 0.406269 0.406269 0.289560 2 C -0.033720 -0.033720 -0.068031 3 C -0.017725 -0.017725 0.135506 4 H -0.000460 -0.000460 0.000249 5 H 0.000908 0.000908 -0.007413 6 O 0.002146 0.002146 0.013371 7 H 0.649577 -0.047152 -0.039862 8 H -0.047152 0.649577 -0.039862 9 H -0.039862 -0.039862 0.653668 Mulliken charges: 1 1 C -0.333864 2 C 0.230328 3 C -0.475162 4 H 0.030245 5 H 0.015321 6 O -0.689717 7 H 0.080018 8 H 0.080018 9 H 0.062813 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111016 2 C 0.230328 3 C -0.429596 6 O -0.689717 APT charges: 1 1 C 0.026349 2 C 0.952716 3 C -0.708599 4 H -0.018881 5 H 0.002347 6 O -1.059258 7 H -0.063236 8 H -0.063236 9 H -0.068203 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.168327 2 C 0.952716 3 C -0.725132 6 O -1.059258 Electronic spatial extent (au): = 296.8252 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2649 Y= -3.2549 Z= -0.0000 Tot= 3.2657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7673 YY= -35.1031 ZZ= -31.6251 XY= 1.8246 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9355 YY= -0.2713 ZZ= 3.2067 XY= 1.8246 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.7202 YYY= 1.7435 ZZZ= 0.0000 XYY= 2.9728 XXY= -4.9590 XXZ= 0.0000 XZZ= -7.9792 YZZ= -0.9861 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.4897 YYYY= -227.6076 ZZZZ= -58.6145 XXXY= -15.2522 XXXZ= 0.0000 YYYX= -13.1909 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -74.8375 XXZZ= -53.8645 YYZZ= -45.7518 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -5.6206 N-N= 1.115450172973D+02 E-N=-6.802871353079D+02 KE= 1.918291756082D+02 Symmetry A' KE= 1.838766776256D+02 Symmetry A" KE= 7.952497982560D+00 Exact polarizability: 75.901 5.006 61.612 -0.000 -0.000 54.586 Approx polarizability: 106.214 -1.157 77.258 -0.000 -0.000 70.183 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 --- -3.8781 -3.2061 -0.0000 0.0001 0.0008 11.0263 Low frequencies --- 174.1704 423.5372 512.1187 Diagonal vibrational polarizability: 9.1286249 4.5994021 16.1520301 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 -- 174.1679 423.5372 512.1187 Red. masses -- 1.0654 2.2712 3.1855 Frc consts -- 0.0190 0.2400 0.4922 IR Inten -- 0.1256 3.7879 9.6022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.18 -0.02 0.00 -0.04 -0.22 0.00 2 6 -0.00 0.00 0.02 -0.11 0.07 0.00 -0.07 -0.11 0.00 3 6 -0.00 -0.00 -0.05 -0.07 -0.17 0.00 -0.13 0.10 0.00 4 1 0.00 -0.00 -0.12 0.23 -0.28 -0.00 -0.56 0.25 -0.00 5 1 -0.00 -0.00 -0.05 -0.29 -0.36 -0.00 0.17 0.37 -0.00 6 8 -0.00 0.00 0.04 -0.05 0.15 -0.00 0.20 0.19 -0.00 7 1 -0.48 0.14 -0.31 0.25 -0.27 0.01 0.01 -0.36 0.01 8 1 0.48 -0.14 -0.31 0.25 -0.27 -0.01 0.01 -0.36 -0.01 9 1 0.00 0.00 0.54 0.43 0.29 -0.00 0.10 -0.06 -0.00 4 5 6 A" A" A" Frequencies -- 516.8326 529.1386 699.9264 Red. masses -- 1.2268 1.5667 1.5335 Frc consts -- 0.1931 0.2584 0.4426 IR Inten -- 151.2293 1.7066 8.2993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 2 6 -0.00 -0.00 -0.01 0.00 -0.00 0.21 0.00 -0.00 0.17 3 6 -0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 -0.00 -0.10 4 1 -0.00 0.00 0.46 -0.00 0.00 -0.67 -0.00 0.00 0.78 5 1 -0.00 0.00 0.88 0.00 0.00 0.33 0.00 0.00 -0.53 6 8 0.00 0.00 0.03 0.00 -0.00 -0.06 0.00 -0.00 -0.08 7 1 -0.00 0.02 0.00 -0.07 -0.37 -0.14 -0.06 -0.16 -0.05 8 1 0.00 -0.02 0.00 0.07 0.37 -0.14 0.06 0.16 -0.05 9 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.28 0.00 0.00 -0.03 7 8 9 A' A' A" Frequencies -- 798.9092 970.4058 1030.3831 Red. masses -- 2.9179 1.5277 1.6191 Frc consts -- 1.0973 0.8476 1.0128 IR Inten -- 12.1804 7.7332 0.8328 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.28 -0.00 -0.14 0.04 0.00 0.00 -0.00 -0.16 2 6 -0.04 -0.18 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.17 3 6 -0.15 -0.12 0.00 0.15 -0.04 0.00 0.00 -0.00 -0.02 4 1 -0.64 0.06 -0.00 -0.10 0.06 0.00 -0.00 0.00 -0.12 5 1 0.16 0.17 0.00 0.43 0.21 0.00 0.00 0.00 0.04 6 8 0.09 -0.06 0.00 -0.05 -0.01 0.00 -0.00 0.00 -0.03 7 1 0.11 0.24 0.01 0.06 -0.38 0.05 0.28 0.56 0.17 8 1 0.11 0.24 -0.01 0.06 -0.38 -0.05 -0.28 -0.56 0.17 9 1 0.20 0.43 -0.00 0.31 0.56 -0.00 -0.00 -0.00 0.30 10 11 12 A' A' A' Frequencies -- 1046.3018 1287.5955 1346.5973 Red. masses -- 1.7601 2.5504 1.2957 Frc consts -- 1.1353 2.4913 1.3843 IR Inten -- 35.7149 89.5110 26.9734 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.00 -0.04 -0.00 -0.00 -0.05 -0.14 -0.00 2 6 0.01 0.02 -0.00 0.14 0.29 -0.00 0.01 0.05 0.00 3 6 0.08 -0.14 0.00 -0.09 -0.09 0.00 -0.01 -0.02 -0.00 4 1 -0.50 0.09 0.00 -0.76 0.14 -0.00 -0.06 0.00 -0.00 5 1 0.55 0.28 -0.00 -0.25 -0.18 0.00 0.01 0.01 0.00 6 8 -0.12 0.10 0.00 0.06 -0.10 0.00 0.01 -0.01 0.00 7 1 -0.05 0.21 -0.04 0.06 -0.27 0.02 0.10 0.52 0.22 8 1 -0.05 0.21 0.04 0.06 -0.27 -0.02 0.10 0.52 -0.22 9 1 -0.21 -0.40 -0.00 -0.08 -0.08 0.00 0.38 0.41 0.00 13 14 15 A' A" A' Frequencies -- 1447.5683 1462.5777 1473.7347 Red. masses -- 1.6295 1.0502 1.0857 Frc consts -- 2.0118 1.3236 1.3893 IR Inten -- 115.7969 2.9889 16.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.00 0.00 -0.00 -0.06 -0.05 0.03 -0.00 2 6 -0.10 0.14 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 3 6 -0.09 -0.05 -0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 4 1 0.46 -0.23 0.00 -0.00 0.00 0.00 0.22 -0.11 0.00 5 1 0.53 0.49 -0.00 -0.00 -0.00 0.01 0.19 0.20 -0.00 6 8 0.08 -0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.23 -0.01 -0.17 0.26 -0.40 0.06 0.49 -0.04 0.35 8 1 -0.23 -0.01 0.17 -0.26 0.40 0.06 0.49 -0.04 -0.35 9 1 0.04 0.01 0.00 0.00 0.00 0.73 -0.25 -0.25 0.00 16 17 18 A' A' A" Frequencies -- 1573.1450 2983.3089 3035.8554 Red. masses -- 4.4534 1.0319 1.1003 Frc consts -- 6.4936 5.4110 5.9746 IR Inten -- 577.7588 84.0324 43.1550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.02 0.04 -0.00 -0.00 0.00 -0.09 2 6 0.45 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.26 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.38 -0.29 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 5 1 0.14 0.34 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 6 8 -0.13 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.24 -0.10 -0.17 -0.32 -0.08 0.47 -0.41 -0.11 0.56 8 1 -0.24 -0.10 0.17 -0.32 -0.08 -0.47 0.41 0.11 0.56 9 1 0.24 0.29 -0.00 0.46 -0.36 -0.00 0.00 -0.00 -0.02 19 20 21 A' A' A' Frequencies -- 3046.6167 3103.1307 3181.3854 Red. masses -- 1.1017 1.0535 1.1151 Frc consts -- 6.0251 5.9770 6.6496 IR Inten -- 78.3503 24.5509 67.8391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 3 6 0.01 -0.00 -0.00 -0.06 -0.02 -0.00 0.02 -0.10 -0.00 4 1 -0.00 -0.02 -0.00 0.24 0.69 -0.00 0.24 0.63 0.00 5 1 -0.05 0.05 0.00 0.44 -0.52 0.00 -0.49 0.54 -0.00 6 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.22 0.07 -0.35 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 8 1 0.22 0.07 0.35 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 9 1 0.62 -0.51 0.00 0.05 -0.04 -0.00 -0.03 0.03 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 57.03404 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 172.488944 191.970008 353.275977 X 0.596535 0.802587 0.000000 Y 0.802587 -0.596535 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50214 0.45118 0.24517 Rotational constants (GHZ): 10.46294 9.40116 5.10859 Zero-point vibrational energy 183287.3 (Joules/Mol) 43.80671 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 250.59 609.38 736.82 743.61 761.31 (Kelvin) 1007.04 1149.45 1396.20 1482.49 1505.39 1852.56 1937.45 2082.73 2104.32 2120.38 2263.40 4292.32 4367.92 4383.40 4464.71 4577.30 Zero-point correction= 0.069810 (Hartree/Particle) Thermal correction to Energy= 0.074501 Thermal correction to Enthalpy= 0.075446 Thermal correction to Gibbs Free Energy= 0.043134 Sum of electronic and zero-point Energies= -192.554798 Sum of electronic and thermal Energies= -192.550107 Sum of electronic and thermal Enthalpies= -192.549162 Sum of electronic and thermal Free Energies= -192.581474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.750 16.040 68.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.044 Rotational 0.889 2.981 23.974 Vibrational 44.973 10.079 5.987 Vibration 1 0.627 1.874 2.390 Vibration 2 0.786 1.419 0.880 Vibration 3 0.867 1.223 0.629 Vibration 4 0.872 1.213 0.617 Vibration 5 0.884 1.186 0.589 Q Log10(Q) Ln(Q) Total Bot 0.144401D-19 -19.840431 -45.684280 Total V=0 0.186256D+13 12.270110 28.252972 Vib (Bot) 0.220300D-31 -31.656986 -72.892903 Vib (Bot) 1 0.115549D+01 0.062765 0.144522 Vib (Bot) 2 0.413455D+00 -0.383572 -0.883208 Vib (Bot) 3 0.317459D+00 -0.498312 -1.147405 Vib (Bot) 4 0.313219D+00 -0.504152 -1.160852 Vib (Bot) 5 0.302486D+00 -0.519295 -1.195720 Vib (V=0) 0.284155D+01 0.453555 1.044348 Vib (V=0) 1 0.175903D+01 0.245273 0.564761 Vib (V=0) 2 0.114880D+01 0.060245 0.138720 Vib (V=0) 3 0.109227D+01 0.038329 0.088256 Vib (V=0) 4 0.109001D+01 0.037429 0.086183 Vib (V=0) 5 0.108438D+01 0.035181 0.081007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.169299D+08 7.228655 16.644593 Rotational 0.387168D+05 4.587900 10.564030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165823 -0.000000000 0.000085773 2 6 0.000039481 -0.000000000 -0.000028426 3 6 0.000018421 -0.000000000 0.000013324 4 1 -0.000004473 0.000000000 0.000015949 5 1 -0.000008456 0.000000000 0.000005757 6 8 -0.000009870 0.000000000 -0.000001216 7 1 -0.000109864 0.000128208 -0.000052639 8 1 -0.000109864 -0.000128208 -0.000052639 9 1 0.000018802 -0.000000000 0.000014117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165823 RMS 0.000061260 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181950 RMS 0.000049359 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 --- 0.00201 0.01171 0.02297 0.03874 0.05466 Eigenvalues --- 0.05821 0.09653 0.11114 0.11163 0.12762 Eigenvalues --- 0.13153 0.17883 0.23329 0.27981 0.32067 Eigenvalues --- 0.32777 0.33304 0.35139 0.35346 0.43193 Eigenvalues --- 0.61114 Angle between quadratic step and forces= 25.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061063 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.20D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91785 0.00001 0.00000 -0.00018 -0.00018 2.91768 R2 2.07080 -0.00003 0.00000 -0.00001 -0.00001 2.07080 R3 2.07080 -0.00003 0.00000 -0.00001 -0.00001 2.07080 R4 2.06998 0.00001 0.00000 -0.00002 -0.00002 2.06996 R5 2.61416 0.00002 0.00000 0.00003 0.00003 2.61419 R6 2.40286 0.00001 0.00000 0.00005 0.00005 2.40291 R7 2.05137 0.00002 0.00000 0.00003 0.00003 2.05140 R8 2.04927 -0.00001 0.00000 -0.00002 -0.00002 2.04924 A1 1.90522 0.00007 0.00000 0.00030 0.00030 1.90552 A2 1.90522 0.00007 0.00000 0.00030 0.00030 1.90552 A3 1.97927 -0.00002 0.00000 0.00035 0.00035 1.97962 A4 1.86899 -0.00018 0.00000 -0.00229 -0.00229 1.86669 A5 1.90098 0.00003 0.00000 0.00059 0.00059 1.90157 A6 1.90098 0.00003 0.00000 0.00059 0.00059 1.90157 A7 2.04248 0.00006 0.00000 0.00022 0.00022 2.04270 A8 2.01177 -0.00004 0.00000 -0.00010 -0.00010 2.01166 A9 2.22894 -0.00002 0.00000 -0.00012 -0.00012 2.22882 A10 2.09834 -0.00001 0.00000 -0.00010 -0.00010 2.09824 A11 2.12109 0.00000 0.00000 0.00004 0.00004 2.12113 A12 2.06375 0.00000 0.00000 0.00007 0.00007 2.06382 D1 2.12281 0.00007 0.00000 0.00121 0.00121 2.12401 D2 -1.01878 0.00007 0.00000 0.00121 0.00121 -1.01758 D3 -2.12281 -0.00007 0.00000 -0.00121 -0.00121 -2.12401 D4 1.01878 -0.00007 0.00000 -0.00121 -0.00121 1.01758 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-4.245981D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5441 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,6) 1.2715 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0844 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.1613 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 109.1613 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 113.4038 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.085 -DE/DX = -0.0002 ! ! A5 A(7,1,9) 108.9184 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.9184 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0255 -DE/DX = 0.0001 ! ! A8 A(1,2,6) 115.2657 -DE/DX = 0.0 ! ! A9 A(3,2,6) 127.7088 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2261 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.5296 -DE/DX = 0.0 ! ! A12 A(4,3,5) 118.2443 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 121.628 -DE/DX = 0.0001 ! ! D2 D(7,1,2,6) -58.372 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) -121.628 -DE/DX = -0.0001 ! ! D4 D(8,1,2,6) 58.372 -DE/DX = -0.0001 ! ! D5 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 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 0.128482D+01 0.326569D+01 0.108932D+02 x 0.471157D+00 0.119756D+01 0.399463D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.119531D+01 -0.303818D+01 -0.101343D+02 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 0.640332D+02 0.948874D+01 0.105576D+02 aniso 0.207151D+02 0.306967D+01 0.341546D+01 xx 0.719205D+02 0.106575D+02 0.118581D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.545857D+02 0.808877D+01 0.899997D+01 zx 0.812958D+01 0.120468D+01 0.134039D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.655933D+02 0.971993D+01 0.108149D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 6 1.07000686 0.00000001 -2.71458258 6 3.67207835 0.00000002 -2.96571297 1 4.52971409 0.00000003 -4.82919520 1 4.90656376 0.00000003 -1.33000674 8 -0.57551665 -0.00000000 -4.46557430 1 -1.20356318 1.66554397 0.25618508 1 -1.20356316 -1.66554399 0.25618508 1 1.46582777 0.00000001 1.46156856 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.128482D+01 0.326569D+01 0.108932D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.128482D+01 0.326569D+01 0.108932D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.640332D+02 0.948874D+01 0.105576D+02 aniso 0.207151D+02 0.306967D+01 0.341546D+01 xx 0.766167D+02 0.113534D+02 0.126324D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.545857D+02 0.808877D+01 0.899997D+01 zx -0.378450D+01 -0.560805D+00 -0.623979D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.608971D+02 0.902403D+01 0.100406D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C3H5O1(1-)\BESSELMAN\25 -Dec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\C3H5O(-1) acetone enolate\\-1,1\C,0.,-0.0000000003,0 .\C,0.,0.0000000057,1.54406196\C,1.2322985211,-0.0000000006,2.17264064 4\H,1.2929056306,0.0000000032,3.2564839051\H,2.1574671889,-0.000000009 3,1.6069201671\O,-1.149899427,0.0000000158,2.0867750262\H,-0.542814929 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job was punched. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 7 minutes 5.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:13:30 2021.