Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385733/Gau-236012.inp" -scrdir="/scratch/webmo-1704971/385733/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 236013. 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 11-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ------------------------ C3H4O cyclopropanone C2v ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.46741 B2 1.19593 B3 1.57555 B4 1.08467 B5 1.08467 B6 1.08467 B7 1.08467 A1 147.53067 A2 57.53067 A3 117.5483 A4 117.5483 A5 118.80839 A6 118.80839 D1 180. D2 108.1966 D3 -108.1966 D4 -73.99753 D5 73.99753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 estimate D2E/DX2 ! ! R2 R(1,4) 1.5756 estimate D2E/DX2 ! ! R3 R(1,7) 1.0847 estimate D2E/DX2 ! ! R4 R(1,8) 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.1959 estimate D2E/DX2 ! ! R6 R(2,4) 1.4674 estimate D2E/DX2 ! ! R7 R(4,5) 1.0847 estimate D2E/DX2 ! ! R8 R(4,6) 1.0847 estimate D2E/DX2 ! ! A1 A(2,1,7) 118.8084 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.8084 estimate D2E/DX2 ! ! A3 A(4,1,7) 117.5483 estimate D2E/DX2 ! ! A4 A(4,1,8) 117.5483 estimate D2E/DX2 ! ! A5 A(7,1,8) 114.7637 estimate D2E/DX2 ! ! A6 A(1,2,3) 147.5307 estimate D2E/DX2 ! ! A7 A(3,2,4) 147.5307 estimate D2E/DX2 ! ! A8 A(1,4,5) 117.5483 estimate D2E/DX2 ! ! A9 A(1,4,6) 117.5483 estimate D2E/DX2 ! ! A10 A(2,4,5) 118.8084 estimate D2E/DX2 ! ! A11 A(2,4,6) 118.8084 estimate D2E/DX2 ! ! A12 A(5,4,6) 114.7637 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -73.9975 estimate D2E/DX2 ! ! D2 D(8,1,2,3) 73.9975 estimate D2E/DX2 ! ! D3 D(7,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,4,6) 143.6068 estimate D2E/DX2 ! ! D5 D(8,1,4,5) -143.6068 estimate D2E/DX2 ! ! D6 D(8,1,4,6) 0.0 estimate D2E/DX2 ! ! D7 D(3,2,4,5) 73.9975 estimate D2E/DX2 ! ! D8 D(3,2,4,6) -73.9975 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= 38 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 1.467411 3 8 0 0.642034 0.000000 2.476395 4 6 0 -1.329262 -0.000000 0.845833 5 1 0 -1.913723 0.913600 0.861776 6 1 0 -1.913723 -0.913600 0.861776 7 1 0 0.262013 0.913600 -0.522684 8 1 0 0.262013 -0.913600 -0.522684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467411 0.000000 3 O 2.558269 1.195933 0.000000 4 C 1.575554 1.467411 2.558269 0.000000 5 H 2.289030 2.205402 3.158094 1.084673 0.000000 6 H 2.289030 2.205402 3.158094 1.084673 1.827200 7 H 1.084673 2.205402 3.158094 2.289030 2.578868 8 H 1.084673 2.205402 3.158094 2.289030 3.160573 6 7 8 6 H 0.000000 7 H 3.160573 0.000000 8 H 2.578868 1.827200 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.787777 -0.856618 2 6 0 0.000000 0.000000 0.381406 3 8 0 0.000000 0.000000 1.577339 4 6 0 0.000000 0.787777 -0.856618 5 1 0 0.913600 1.289434 -1.156934 6 1 0 -0.913600 1.289434 -1.156934 7 1 0 0.913600 -1.289434 -1.156934 8 1 0 -0.913600 -1.289434 -1.156934 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2462519 7.4829141 5.8922746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547984853 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=54040783. 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) = -191.944390212 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14090 -10.28177 -10.19942 -10.19923 -1.06862 Alpha occ. eigenvalues -- -0.87723 -0.64127 -0.56263 -0.51236 -0.48176 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38676 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01894 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14912 0.16723 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20028 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41151 0.43769 0.44858 0.46464 0.52511 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57396 0.59023 0.61649 Alpha virt. eigenvalues -- 0.61690 0.64720 0.65485 0.74106 0.76225 Alpha virt. eigenvalues -- 0.76531 0.88896 0.92549 0.93738 0.93872 Alpha virt. eigenvalues -- 0.95646 0.96366 1.09355 1.09431 1.09966 Alpha virt. eigenvalues -- 1.10855 1.16605 1.18051 1.23037 1.23356 Alpha virt. eigenvalues -- 1.27909 1.30822 1.48372 1.51118 1.59925 Alpha virt. eigenvalues -- 1.65023 1.66354 1.75604 1.75943 1.85872 Alpha virt. eigenvalues -- 1.90826 2.03571 2.15108 2.18959 2.19171 Alpha virt. eigenvalues -- 2.28295 2.30830 2.33167 2.35877 2.37658 Alpha virt. eigenvalues -- 2.54508 2.55463 2.57441 2.74054 2.74192 Alpha virt. eigenvalues -- 2.80594 2.84488 2.90218 2.93476 3.04238 Alpha virt. eigenvalues -- 3.08727 3.11516 3.15230 3.15920 3.30923 Alpha virt. eigenvalues -- 3.39094 3.39599 3.42097 3.42706 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60964 3.67558 3.72307 3.88519 Alpha virt. eigenvalues -- 4.00585 4.09521 4.22347 4.39634 4.80375 Alpha virt. eigenvalues -- 5.05465 5.21571 5.95708 6.78174 6.79069 Alpha virt. eigenvalues -- 7.10533 7.20612 7.21236 23.88153 23.97729 Alpha virt. eigenvalues -- 24.17232 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026893 0.253987 -0.063439 0.179610 -0.024729 -0.024729 2 C 0.253987 4.932357 0.376053 0.253987 0.005449 0.005449 3 O -0.063439 0.376053 8.113081 -0.063439 0.004187 0.004187 4 C 0.179610 0.253987 -0.063439 5.026893 0.382057 0.382057 5 H -0.024729 0.005449 0.004187 0.382057 0.558204 -0.030153 6 H -0.024729 0.005449 0.004187 0.382057 -0.030153 0.558204 7 H 0.382057 0.005449 0.004187 -0.024729 -0.007958 0.002794 8 H 0.382057 0.005449 0.004187 -0.024729 0.002794 -0.007958 7 8 1 C 0.382057 0.382057 2 C 0.005449 0.005449 3 O 0.004187 0.004187 4 C -0.024729 -0.024729 5 H -0.007958 0.002794 6 H 0.002794 -0.007958 7 H 0.558204 -0.030153 8 H -0.030153 0.558204 Mulliken charges: 1 1 C -0.111707 2 C 0.161820 3 O -0.379003 4 C -0.111707 5 H 0.110149 6 H 0.110149 7 H 0.110149 8 H 0.110149 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108592 2 C 0.161820 3 O -0.379003 4 C 0.108592 Electronic spatial extent (au): = 241.7070 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1886 ZZ= -28.6692 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3272 ZZ= -4.1534 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.1789 XYY= -0.0000 XXY= -0.0000 XXZ= -0.2845 XZZ= -0.0000 YZZ= -0.0000 YYZ= -1.4814 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8845 YYYY= -93.3409 ZZZZ= -202.1112 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.2672 XXZZ= -34.0458 YYZZ= -45.1588 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.088547984853D+02 E-N=-6.658920589027D+02 KE= 1.911782176664D+02 Symmetry A1 KE= 1.411649481469D+02 Symmetry A2 KE= 2.149930601683D+00 Symmetry B1 KE= 5.720563249271D+00 Symmetry B2 KE= 4.214277566862D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006034 -0.000000000 0.000000471 2 6 0.000014914 0.000000000 0.000023437 3 8 -0.000005196 -0.000000000 -0.000008165 4 6 0.000002983 0.000000000 -0.000005266 5 1 0.000002864 -0.000001290 -0.000005502 6 1 0.000002864 0.000001290 -0.000005502 7 1 -0.000006198 -0.000001290 0.000000264 8 1 -0.000006198 0.000001290 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023437 RMS 0.000006768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020013 RMS 0.000006026 Search for a local minimum. Step number 1 out of a maximum of 38 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 --- 0.01197 0.02081 0.03343 0.03345 0.09269 Eigenvalues --- 0.12281 0.12366 0.16000 0.16000 0.24940 Eigenvalues --- 0.25000 0.32625 0.35099 0.35436 0.35436 Eigenvalues --- 0.35436 0.35436 1.06893 RFO step: Lambda= 0.00000000D+00 EMin= 1.19703304D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008461 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77301 0.00001 0.00000 0.00003 0.00003 2.77303 R2 2.97737 -0.00002 0.00000 -0.00008 -0.00008 2.97728 R3 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04973 R4 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04973 R5 2.25999 -0.00001 0.00000 -0.00001 -0.00001 2.25998 R6 2.77301 0.00001 0.00000 0.00003 0.00003 2.77303 R7 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04973 R8 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04973 A1 2.07360 -0.00000 0.00000 0.00004 0.00004 2.07364 A2 2.07360 -0.00000 0.00000 0.00004 0.00004 2.07364 A3 2.05160 -0.00000 0.00000 -0.00006 -0.00006 2.05154 A4 2.05160 -0.00000 0.00000 -0.00006 -0.00006 2.05154 A5 2.00300 0.00000 0.00000 0.00001 0.00001 2.00301 A6 2.57490 0.00001 0.00000 0.00002 0.00002 2.57492 A7 2.57490 0.00001 0.00000 0.00002 0.00002 2.57492 A8 2.05160 -0.00000 0.00000 -0.00006 -0.00006 2.05154 A9 2.05160 -0.00000 0.00000 -0.00006 -0.00006 2.05154 A10 2.07360 -0.00000 0.00000 0.00004 0.00004 2.07364 A11 2.07360 -0.00000 0.00000 0.00004 0.00004 2.07364 A12 2.00300 0.00000 0.00000 0.00001 0.00001 2.00301 D1 -1.29150 -0.00000 0.00000 -0.00009 -0.00009 -1.29159 D2 1.29150 0.00000 0.00000 0.00009 0.00009 1.29159 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.50641 -0.00001 0.00000 -0.00019 -0.00019 2.50622 D5 -2.50641 0.00001 0.00000 0.00019 0.00019 -2.50622 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.29150 0.00000 0.00000 0.00009 0.00009 1.29159 D8 -1.29150 -0.00000 0.00000 -0.00009 -0.00009 -1.29159 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-3.699115D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5756 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1959 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4674 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8084 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8084 -DE/DX = 0.0 ! ! A3 A(4,1,7) 117.5483 -DE/DX = 0.0 ! ! A4 A(4,1,8) 117.5483 -DE/DX = 0.0 ! ! A5 A(7,1,8) 114.7637 -DE/DX = 0.0 ! ! A6 A(1,2,3) 147.5307 -DE/DX = 0.0 ! ! A7 A(3,2,4) 147.5307 -DE/DX = 0.0 ! ! A8 A(1,4,5) 117.5483 -DE/DX = 0.0 ! ! A9 A(1,4,6) 117.5483 -DE/DX = 0.0 ! ! A10 A(2,4,5) 118.8084 -DE/DX = 0.0 ! ! A11 A(2,4,6) 118.8084 -DE/DX = 0.0 ! ! A12 A(5,4,6) 114.7637 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -73.9975 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 73.9975 -DE/DX = 0.0 ! ! D3 D(7,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,4,6) 143.6068 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) -143.6068 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) 73.9975 -DE/DX = 0.0 ! ! D8 D(3,2,4,6) -73.9975 -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 1.467411 3 8 0 0.642034 0.000000 2.476395 4 6 0 -1.329262 -0.000000 0.845833 5 1 0 -1.913723 0.913600 0.861776 6 1 0 -1.913723 -0.913600 0.861776 7 1 0 0.262013 0.913600 -0.522684 8 1 0 0.262013 -0.913600 -0.522684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467411 0.000000 3 O 2.558269 1.195933 0.000000 4 C 1.575554 1.467411 2.558269 0.000000 5 H 2.289030 2.205402 3.158094 1.084673 0.000000 6 H 2.289030 2.205402 3.158094 1.084673 1.827200 7 H 1.084673 2.205402 3.158094 2.289030 2.578868 8 H 1.084673 2.205402 3.158094 2.289030 3.160573 6 7 8 6 H 0.000000 7 H 3.160573 0.000000 8 H 2.578868 1.827200 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.787777 -0.856618 2 6 0 0.000000 0.000000 0.381406 3 8 0 0.000000 0.000000 1.577339 4 6 0 0.000000 0.787777 -0.856618 5 1 0 0.913600 1.289434 -1.156934 6 1 0 -0.913600 1.289434 -1.156934 7 1 0 0.913600 -1.289434 -1.156934 8 1 0 -0.913600 -1.289434 -1.156934 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2462519 7.4829141 5.8922746 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 O,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.46741134 B2=1.195933 B3=1.575554 B4=1.08467258 B5=1.08467258 B6=1.08467258 B7=1.08467258 A1=147.53066748 A2=57.53066748 A3=117.5483035 A4=117.5483035 A5=118.80839155 A6=118.80839155 D1=180. D2=108.1966034 D3=-108.1966034 D4=-73.99753301 D5=73.99753301 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H4O1\ESSELMAN\11-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H4O cyclopropanone C2v\\0,1 \C,0.,0.0000000004,0.\C,-0.0000000003,-0.0000000042,1.4674113382\O,0.6 420343649,0.0000000019,2.4763947894\C,-1.329261687,-0.0000000215,0.845 8331823\H,-1.9137234122,0.9135999573,0.8617761993\H,-1.9137233857,-0.9 136000174,0.8617761936\H,0.2620131395,0.9135999931,-0.5226842041\H,0.2 62013166,-0.9135999815,-0.5226842098\\Version=ES64L-G16RevC.01\State=1 -A1\HF=-191.9443902\RMSD=2.973e-09\RMSF=6.768e-06\Dipole=-0.6439664,0. ,-1.0120197\Quadrupole=-0.1875803,2.1011577,-1.9135774,0.,-1.8455458,0 .\PG=C02V [C2(C1O1),SGV(C2),X(H4)]\\@ The archive entry for this job was punched. ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 46.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 11 18:42:41 2026. 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-1704971/385733/Gau-236013.chk" ------------------------ C3H4O cyclopropanone C2v ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0000000004,0. C,0,-0.0000000003,-0.0000000042,1.4674113382 O,0,0.6420343649,0.0000000019,2.4763947894 C,0,-1.329261687,-0.0000000215,0.8458331823 H,0,-1.9137234122,0.9135999573,0.8617761993 H,0,-1.9137233857,-0.9136000174,0.8617761936 H,0,0.2620131395,0.9135999931,-0.5226842041 H,0,0.262013166,-0.9135999815,-0.5226842098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5756 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0847 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0847 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1959 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4674 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0847 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8084 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.8084 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 117.5483 calculate D2E/DX2 analytically ! ! A4 A(4,1,8) 117.5483 calculate D2E/DX2 analytically ! ! A5 A(7,1,8) 114.7637 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 147.5307 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 147.5307 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.5483 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 117.5483 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 118.8084 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 118.8084 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 114.7637 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -73.9975 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 73.9975 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,4,6) 143.6068 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,5) -143.6068 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,2,4,5) 73.9975 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,6) -73.9975 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 1.467411 3 8 0 0.642034 0.000000 2.476395 4 6 0 -1.329262 -0.000000 0.845833 5 1 0 -1.913723 0.913600 0.861776 6 1 0 -1.913723 -0.913600 0.861776 7 1 0 0.262013 0.913600 -0.522684 8 1 0 0.262013 -0.913600 -0.522684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467411 0.000000 3 O 2.558269 1.195933 0.000000 4 C 1.575554 1.467411 2.558269 0.000000 5 H 2.289030 2.205402 3.158094 1.084673 0.000000 6 H 2.289030 2.205402 3.158094 1.084673 1.827200 7 H 1.084673 2.205402 3.158094 2.289030 2.578868 8 H 1.084673 2.205402 3.158094 2.289030 3.160573 6 7 8 6 H 0.000000 7 H 3.160573 0.000000 8 H 2.578868 1.827200 0.000000 Stoichiometry C3H4O Framework group C2V[C2(CO),SGV(C2),X(H4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.787777 -0.856618 2 6 0 -0.000000 0.000000 0.381406 3 8 0 -0.000000 0.000000 1.577339 4 6 0 0.000000 0.787777 -0.856618 5 1 0 0.913600 1.289434 -1.156934 6 1 0 -0.913600 1.289434 -1.156934 7 1 0 0.913600 -1.289434 -1.156934 8 1 0 -0.913600 -1.289434 -1.156934 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2462519 7.4829141 5.8922746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 108.8547984853 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-05 NBF= 51 18 26 37 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 51 18 26 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385733/Gau-236013.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=54040783. 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) = -191.944390212 A.U. after 1 cycles NFock= 1 Conv=0.54D-09 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 132 NOA= 15 NOB= 15 NVA= 117 NVB= 117 **** Warning!!: The largest alpha MO coefficient is 0.54790471D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=53992472. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.17D-14 6.67D-09 XBig12= 3.76D+01 3.97D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.17D-14 6.67D-09 XBig12= 1.54D+01 1.07D+00. 15 vectors produced by pass 2 Test12= 1.17D-14 6.67D-09 XBig12= 3.68D-01 1.23D-01. 15 vectors produced by pass 3 Test12= 1.17D-14 6.67D-09 XBig12= 7.31D-03 2.10D-02. 15 vectors produced by pass 4 Test12= 1.17D-14 6.67D-09 XBig12= 4.62D-05 1.58D-03. 15 vectors produced by pass 5 Test12= 1.17D-14 6.67D-09 XBig12= 2.15D-07 1.17D-04. 8 vectors produced by pass 6 Test12= 1.17D-14 6.67D-09 XBig12= 3.40D-10 2.88D-06. 3 vectors produced by pass 7 Test12= 1.17D-14 6.67D-09 XBig12= 8.56D-13 1.91D-07. 1 vectors produced by pass 8 Test12= 1.17D-14 6.67D-09 XBig12= 2.35D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.63D-15 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 37.26 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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14090 -10.28177 -10.19942 -10.19923 -1.06862 Alpha occ. eigenvalues -- -0.87723 -0.64127 -0.56263 -0.51236 -0.48176 Alpha occ. eigenvalues -- -0.43223 -0.40343 -0.38676 -0.34065 -0.25117 Alpha virt. eigenvalues -- -0.04773 0.00181 0.01894 0.03804 0.03809 Alpha virt. eigenvalues -- 0.06621 0.06996 0.07324 0.07976 0.08933 Alpha virt. eigenvalues -- 0.11511 0.13563 0.14912 0.16723 0.18397 Alpha virt. eigenvalues -- 0.19264 0.20028 0.22033 0.24756 0.27542 Alpha virt. eigenvalues -- 0.28065 0.28334 0.29974 0.32131 0.37893 Alpha virt. eigenvalues -- 0.41151 0.43769 0.44858 0.46464 0.52511 Alpha virt. eigenvalues -- 0.52904 0.55712 0.57396 0.59023 0.61649 Alpha virt. eigenvalues -- 0.61690 0.64720 0.65485 0.74106 0.76225 Alpha virt. eigenvalues -- 0.76531 0.88896 0.92549 0.93738 0.93872 Alpha virt. eigenvalues -- 0.95646 0.96366 1.09355 1.09431 1.09966 Alpha virt. eigenvalues -- 1.10855 1.16605 1.18051 1.23037 1.23356 Alpha virt. eigenvalues -- 1.27909 1.30822 1.48372 1.51118 1.59925 Alpha virt. eigenvalues -- 1.65023 1.66354 1.75604 1.75943 1.85872 Alpha virt. eigenvalues -- 1.90826 2.03571 2.15108 2.18959 2.19171 Alpha virt. eigenvalues -- 2.28295 2.30830 2.33167 2.35877 2.37658 Alpha virt. eigenvalues -- 2.54508 2.55463 2.57441 2.74054 2.74192 Alpha virt. eigenvalues -- 2.80594 2.84488 2.90218 2.93476 3.04238 Alpha virt. eigenvalues -- 3.08727 3.11516 3.15230 3.15920 3.30923 Alpha virt. eigenvalues -- 3.39094 3.39599 3.42097 3.42706 3.46928 Alpha virt. eigenvalues -- 3.57289 3.60964 3.67558 3.72307 3.88519 Alpha virt. eigenvalues -- 4.00585 4.09521 4.22347 4.39634 4.80375 Alpha virt. eigenvalues -- 5.05465 5.21571 5.95708 6.78174 6.79069 Alpha virt. eigenvalues -- 7.10533 7.20612 7.21236 23.88153 23.97729 Alpha virt. eigenvalues -- 24.17232 49.99050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.026893 0.253987 -0.063439 0.179610 -0.024729 -0.024729 2 C 0.253987 4.932357 0.376053 0.253987 0.005449 0.005449 3 O -0.063439 0.376053 8.113081 -0.063439 0.004187 0.004187 4 C 0.179610 0.253987 -0.063439 5.026893 0.382057 0.382057 5 H -0.024729 0.005449 0.004187 0.382057 0.558204 -0.030153 6 H -0.024729 0.005449 0.004187 0.382057 -0.030153 0.558204 7 H 0.382057 0.005449 0.004187 -0.024729 -0.007958 0.002794 8 H 0.382057 0.005449 0.004187 -0.024729 0.002794 -0.007958 7 8 1 C 0.382057 0.382057 2 C 0.005449 0.005449 3 O 0.004187 0.004187 4 C -0.024729 -0.024729 5 H -0.007958 0.002794 6 H 0.002794 -0.007958 7 H 0.558204 -0.030153 8 H -0.030153 0.558204 Mulliken charges: 1 1 C -0.111707 2 C 0.161820 3 O -0.379003 4 C -0.111707 5 H 0.110149 6 H 0.110149 7 H 0.110149 8 H 0.110149 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108592 2 C 0.161820 3 O -0.379003 4 C 0.108592 APT charges: 1 1 C -0.170534 2 C 0.911557 3 O -0.711179 4 C -0.170534 5 H 0.035173 6 H 0.035173 7 H 0.035173 8 H 0.035173 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.100189 2 C 0.911557 3 O -0.711179 4 C -0.100189 Electronic spatial extent (au): = 241.7070 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.0489 Tot= 3.0489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6897 YY= -23.1886 ZZ= -28.6692 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8261 YY= 1.3272 ZZ= -4.1534 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.1789 XYY= -0.0000 XXY= -0.0000 XXZ= -0.2845 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4814 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.8845 YYYY= -93.3409 ZZZZ= -202.1112 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -18.2672 XXZZ= -34.0458 YYZZ= -45.1588 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.088547984853D+02 E-N=-6.658920592787D+02 KE= 1.911782179229D+02 Symmetry A1 KE= 1.411649482172D+02 Symmetry A2 KE= 2.149930615444D+00 Symmetry B1 KE= 5.720563344436D+00 Symmetry B2 KE= 4.214277574581D+01 Exact polarizability: 28.947 0.000 38.479 -0.000 0.000 44.359 Approx polarizability: 40.941 0.000 52.592 0.000 0.000 66.725 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 --- -2.0612 -0.6418 0.0003 0.0007 0.0030 4.7008 Low frequencies --- 306.4148 503.4654 645.9916 Diagonal vibrational polarizability: 1.3809918 3.5214973 3.5433422 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 B1 B2 A2 Frequencies -- 306.4148 503.4654 645.9916 Red. masses -- 2.3153 3.8383 1.1220 Frc consts -- 0.1281 0.5732 0.2759 IR Inten -- 4.6150 1.2057 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.07 -0.24 0.07 -0.00 0.00 2 6 0.29 0.00 -0.00 0.00 -0.22 0.00 -0.00 0.00 -0.00 3 8 -0.16 -0.00 -0.00 -0.00 0.26 0.00 0.00 -0.00 -0.00 4 6 -0.03 0.00 -0.00 -0.00 -0.07 0.24 -0.07 0.00 0.00 5 1 -0.09 -0.14 -0.44 0.00 0.04 0.44 0.16 -0.14 0.45 6 1 -0.09 0.14 0.44 -0.00 0.04 0.44 0.16 0.14 -0.45 7 1 -0.09 0.14 -0.44 -0.00 0.04 -0.44 -0.16 -0.14 -0.45 8 1 -0.09 -0.14 0.44 0.00 0.04 -0.44 -0.16 0.14 0.45 4 5 6 B1 A1 B2 Frequencies -- 702.6826 709.6480 950.7471 Red. masses -- 1.0568 4.3556 3.6129 Frc consts -- 0.3074 1.2924 1.9242 IR Inten -- 0.9360 3.0214 100.4963 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.00 -0.00 0.22 -0.20 -0.00 -0.17 -0.05 2 6 0.04 0.00 0.00 -0.00 -0.00 0.19 0.00 0.41 -0.00 3 8 -0.02 0.00 0.00 0.00 -0.00 0.25 -0.00 -0.07 -0.00 4 6 0.03 -0.00 -0.00 -0.00 -0.22 -0.20 -0.00 -0.17 0.05 5 1 -0.22 0.45 0.01 -0.04 -0.24 -0.35 -0.02 0.09 0.43 6 1 -0.22 -0.45 -0.01 0.04 -0.24 -0.35 0.02 0.09 0.43 7 1 -0.22 -0.45 0.01 -0.04 0.24 -0.35 0.02 0.09 -0.43 8 1 -0.22 0.45 -0.01 0.04 0.24 -0.35 -0.02 0.09 -0.43 7 8 9 A1 A1 B2 Frequencies -- 1006.6381 1047.9049 1061.8580 Red. masses -- 1.4745 2.8319 1.8955 Frc consts -- 0.8803 1.8322 1.2592 IR Inten -- 19.5491 5.6435 13.0062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.05 0.00 -0.19 -0.16 0.00 -0.00 0.19 2 6 -0.00 0.00 -0.02 -0.00 0.00 0.06 -0.00 -0.11 -0.00 3 8 0.00 -0.00 -0.03 0.00 -0.00 0.17 0.00 0.01 -0.00 4 6 0.00 -0.13 -0.05 0.00 0.19 -0.16 0.00 -0.00 -0.19 5 1 0.00 0.17 0.46 -0.03 0.44 0.11 0.03 0.29 0.38 6 1 -0.00 0.17 0.46 0.03 0.44 0.11 -0.03 0.29 0.38 7 1 0.00 -0.17 0.46 -0.03 -0.44 0.11 -0.03 0.29 -0.38 8 1 -0.00 -0.17 0.46 0.03 -0.44 0.11 0.03 0.29 -0.38 10 11 12 B1 A2 B2 Frequencies -- 1106.4562 1161.0123 1418.0864 Red. masses -- 1.7045 1.2141 1.0895 Frc consts -- 1.2295 0.9642 1.2909 IR Inten -- 0.1144 0.0000 6.2839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.00 -0.10 0.00 0.00 -0.00 -0.05 -0.02 2 6 0.21 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 3 8 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.10 0.00 -0.00 0.10 -0.00 0.00 -0.00 -0.05 0.02 5 1 0.07 -0.01 0.48 -0.05 0.43 0.25 -0.29 0.36 -0.19 6 1 0.07 0.01 -0.48 -0.05 -0.43 -0.25 0.29 0.36 -0.19 7 1 0.07 0.01 0.48 0.05 0.43 -0.25 0.29 0.36 0.19 8 1 0.07 -0.01 -0.48 0.05 -0.43 0.25 -0.29 0.36 0.19 13 14 15 A1 A1 B2 Frequencies -- 1434.8987 1912.3086 3108.6785 Red. masses -- 1.1653 12.4653 1.0499 Frc consts -- 1.4136 26.8576 5.9778 IR Inten -- 3.9200 362.8983 2.5261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.05 -0.00 -0.06 -0.10 -0.00 -0.04 -0.02 2 6 -0.00 -0.00 0.01 -0.00 -0.00 0.83 -0.00 -0.00 -0.00 3 8 0.00 0.00 -0.03 -0.00 0.00 -0.49 0.00 0.00 -0.00 4 6 0.00 -0.06 0.05 -0.00 0.06 -0.10 -0.00 -0.04 0.02 5 1 -0.29 0.34 -0.21 0.10 0.01 0.04 0.42 0.22 -0.14 6 1 0.29 0.34 -0.21 -0.10 0.01 0.04 -0.42 0.22 -0.14 7 1 -0.29 -0.34 -0.21 0.10 -0.01 0.04 -0.42 0.22 0.14 8 1 0.29 -0.34 -0.21 -0.10 -0.01 0.04 0.42 0.22 0.14 16 17 18 A1 A2 B1 Frequencies -- 3108.7966 3186.0122 3199.0719 Red. masses -- 1.0558 1.1170 1.1143 Frc consts -- 6.0120 6.6805 6.7190 IR Inten -- 0.9377 0.0000 1.7829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.02 0.07 0.00 -0.00 -0.07 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 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.04 0.02 -0.07 -0.00 0.00 -0.07 0.00 -0.00 5 1 0.43 0.22 -0.14 0.42 0.23 -0.14 0.42 0.23 -0.14 6 1 -0.43 0.22 -0.14 0.42 -0.23 0.14 0.42 -0.23 0.14 7 1 0.43 -0.22 -0.14 -0.42 0.23 0.14 0.42 -0.23 -0.14 8 1 -0.43 -0.22 -0.14 -0.42 -0.23 -0.14 0.42 0.23 0.14 ------------------- - 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 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 56.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 89.139522 241.181601 306.289392 X -0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.97167 0.35912 0.28278 Rotational constants (GHZ): 20.24625 7.48291 5.89227 Zero-point vibrational energy 158927.9 (Joules/Mol) 37.98468 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 440.86 724.37 929.44 1011.00 1021.03 (Kelvin) 1367.91 1448.33 1507.70 1527.78 1591.94 1670.44 2040.31 2064.50 2751.39 4472.70 4472.86 4583.96 4602.75 Zero-point correction= 0.060532 (Hartree/Particle) Thermal correction to Energy= 0.064554 Thermal correction to Enthalpy= 0.065498 Thermal correction to Gibbs Free Energy= 0.035317 Sum of electronic and zero-point Energies= -191.883858 Sum of electronic and thermal Energies= -191.879837 Sum of electronic and thermal Enthalpies= -191.878892 Sum of electronic and thermal Free Energies= -191.909073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.508 13.599 63.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.991 Rotational 0.889 2.981 22.025 Vibrational 38.731 7.638 3.504 Vibration 1 0.697 1.662 1.382 Vibration 2 0.859 1.242 0.650 Q Log10(Q) Ln(Q) Total Bot 0.569243D-16 -16.244702 -37.404809 Total V=0 0.396520D+12 11.598265 26.705991 Vib (Bot) 0.237776D-27 -27.623832 -63.606224 Vib (Bot) 1 0.618392D+00 -0.208736 -0.480633 Vib (Bot) 2 0.325438D+00 -0.487532 -1.122584 Vib (V=0) 0.165629D+01 0.219135 0.504577 Vib (V=0) 1 0.129524D+01 0.112351 0.258697 Vib (V=0) 2 0.109658D+01 0.040041 0.092198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164832D+08 7.217041 16.617851 Rotational 0.145241D+05 4.162089 9.583564 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006029 -0.000000000 0.000000476 2 6 0.000014913 0.000000000 0.000023436 3 8 -0.000005201 -0.000000000 -0.000008174 4 6 0.000002985 0.000000000 -0.000005260 5 1 0.000002864 -0.000001290 -0.000005503 6 1 0.000002864 0.000001290 -0.000005503 7 1 -0.000006198 -0.000001290 0.000000264 8 1 -0.000006198 0.000001290 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023436 RMS 0.000006768 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020010 RMS 0.000006025 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 --- 0.00349 0.01066 0.03507 0.04001 0.06303 Eigenvalues --- 0.06346 0.06501 0.06521 0.13937 0.20301 Eigenvalues --- 0.22636 0.23840 0.27029 0.34741 0.35213 Eigenvalues --- 0.35291 0.35457 0.87357 Angle between quadratic step and forces= 43.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.77D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77301 0.00001 0.00000 0.00003 0.00003 2.77304 R2 2.97737 -0.00002 0.00000 -0.00008 -0.00008 2.97729 R3 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04973 R4 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04973 R5 2.25999 -0.00001 0.00000 -0.00002 -0.00002 2.25997 R6 2.77301 0.00001 0.00000 0.00003 0.00003 2.77304 R7 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04973 R8 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04973 A1 2.07360 -0.00000 0.00000 0.00002 0.00002 2.07362 A2 2.07360 -0.00000 0.00000 0.00002 0.00002 2.07362 A3 2.05160 -0.00000 0.00000 -0.00004 -0.00004 2.05156 A4 2.05160 -0.00000 0.00000 -0.00004 -0.00004 2.05156 A5 2.00300 0.00000 0.00000 0.00001 0.00001 2.00302 A6 2.57490 0.00001 0.00000 0.00002 0.00002 2.57492 A7 2.57490 0.00001 0.00000 0.00002 0.00002 2.57492 A8 2.05160 -0.00000 0.00000 -0.00004 -0.00004 2.05156 A9 2.05160 -0.00000 0.00000 -0.00004 -0.00004 2.05156 A10 2.07360 -0.00000 0.00000 0.00002 0.00002 2.07362 A11 2.07360 -0.00000 0.00000 0.00002 0.00002 2.07362 A12 2.00300 0.00000 0.00000 0.00001 0.00001 2.00302 D1 -1.29150 -0.00000 0.00000 -0.00006 -0.00006 -1.29156 D2 1.29150 0.00000 0.00000 0.00006 0.00006 1.29156 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 2.50641 -0.00001 0.00000 -0.00012 -0.00012 2.50629 D5 -2.50641 0.00001 0.00000 0.00012 0.00012 -2.50629 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.29150 0.00000 0.00000 0.00006 0.00006 1.29156 D8 -1.29150 -0.00000 0.00000 -0.00006 -0.00006 -1.29156 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-2.941982D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4674 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5756 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0847 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1959 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4674 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8084 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8084 -DE/DX = 0.0 ! ! A3 A(4,1,7) 117.5483 -DE/DX = 0.0 ! ! A4 A(4,1,8) 117.5483 -DE/DX = 0.0 ! ! A5 A(7,1,8) 114.7637 -DE/DX = 0.0 ! ! A6 A(1,2,3) 147.5307 -DE/DX = 0.0 ! ! A7 A(3,2,4) 147.5307 -DE/DX = 0.0 ! ! A8 A(1,4,5) 117.5483 -DE/DX = 0.0 ! ! A9 A(1,4,6) 117.5483 -DE/DX = 0.0 ! ! A10 A(2,4,5) 118.8084 -DE/DX = 0.0 ! ! A11 A(2,4,6) 118.8084 -DE/DX = 0.0 ! ! A12 A(5,4,6) 114.7637 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -73.9975 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 73.9975 -DE/DX = 0.0 ! ! D3 D(7,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,4,6) 143.6068 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) -143.6068 -DE/DX = 0.0 ! ! D6 D(8,1,4,6) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,4,5) 73.9975 -DE/DX = 0.0 ! ! D8 D(3,2,4,6) -73.9975 -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 0.119953D+01 0.304891D+01 0.101701D+02 x -0.643966D+00 -0.163680D+01 -0.545977D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.101202D+01 -0.257230D+01 -0.858026D+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 0.372615D+02 0.552158D+01 0.614359D+01 aniso 0.134716D+02 0.199628D+01 0.222116D+01 xx 0.401734D+02 0.595308D+01 0.662369D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.289468D+02 0.428948D+01 0.477269D+01 zx 0.266337D+01 0.394671D+00 0.439130D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.426642D+02 0.632218D+01 0.703438D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 6 -1.48868278 0.00000002 -2.33952630 8 -1.48868278 0.00000002 -4.59951213 6 -2.97736555 0.00000005 -0.00000000 1 -3.92535992 -1.72645370 0.56751571 1 -3.92535986 1.72645382 0.56751571 1 0.94799431 -1.72645378 0.56751571 1 0.94799436 1.72645375 0.56751571 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119953D+01 0.304891D+01 0.101701D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119953D+01 0.304891D+01 0.101701D+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 0.372615D+02 0.552158D+01 0.614359D+01 aniso 0.134716D+02 0.199628D+01 0.222116D+01 xx 0.384786D+02 0.570194D+01 0.634427D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.289468D+02 0.428948D+01 0.477269D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.443590D+02 0.657332D+01 0.731380D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H4O1\ESSELMAN\11-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C3H4O cyclopropanone C2v\\0,1\C,0.,0.0000000004,0.\C,-0.0 000000003,-0.0000000042,1.4674113382\O,0.6420343649,0.0000000019,2.476 3947894\C,-1.329261687,-0.0000000215,0.8458331823\H,-1.9137234122,0.91 35999573,0.8617761993\H,-1.9137233857,-0.9136000174,0.8617761936\H,0.2 620131395,0.9135999931,-0.5226842041\H,0.262013166,-0.9135999815,-0.52 26842098\\Version=ES64L-G16RevC.01\State=1-A1\HF=-191.9443902\RMSD=5.4 46e-10\RMSF=6.768e-06\ZeroPoint=0.0605324\Thermal=0.0645536\ETot=-191. 8798366\HTot=-191.8788924\GTot=-191.9090732\Dipole=-0.6439664,0.,-1.01 20198\DipoleDeriv=-0.0745831,0.,-0.0017647,0.,0.1054832,0.,0.1512377,0 .,-0.5425027,1.1492836,0.,0.3284476,0.,0.1289321,0.,0.3284475,0.,1.456 4554,-0.7109405,0.,-0.4077298,0.,-0.3303373,0.,-0.4077298,0.,-1.092258 9,-0.5158995,0.,-0.0551269,0.,0.1054832,0.,-0.2081294,0.,-0.1011863,0. 0127795,0.0240889,0.0284638,0.0524292,-0.0023903,-0.0083348,0.0160038, -0.0175214,0.0951285,0.0127795,-0.0240889,0.0284638,-0.0524292,-0.0023 903,0.0083348,0.0160038,0.0175214,0.0951285,0.0632902,-0.0260757,0.039 6232,-0.0297585,-0.0023903,0.0439627,0.0520832,0.0143992,0.0446178,0.0 632902,0.0260757,0.0396232,0.0297585,-0.0023903,-0.0439627,0.0520832,- 0.0143992,0.0446178\Polar=40.1733595,0.0000001,28.9468406,2.6633694,0. 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82,-0.00067867,0.00582725,-0.01607169,-0.01309810,-0.05929712,0.263818 67,0.03538017,-0.12229213,-0.10774376,0.00992043,-0.02482932,-0.007623 27,-0.00162901,0.00281517,-0.00168271,0.00232514,0.00774623,-0.0057676 3,-0.00253198,0.00000773,-0.00110156,0.00215769,-0.00088487,0.00236581 ,-0.00448521,0.01309810,0.01024297,-0.04113722,0.12433910,0.11131015\\ 0.00000603,0.,-0.00000048,-0.00001491,0.,-0.00002344,0.00000520,0.,0.0 0000817,-0.00000299,0.,0.00000526,-0.00000286,0.00000129,0.00000550,-0 .00000286,-0.00000129,0.00000550,0.00000620,0.00000129,-0.00000026,0.0 0000620,-0.00000129,-0.00000026\\\@ The archive entry for this job was punched. NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 2 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 11 18:42:51 2026.