Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385422/Gau-16232.inp" -scrdir="/scratch/webmo-1704971/385422/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16233. 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 5-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; ---- C2H4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.309 B2 1.09 B3 1.09 B4 1.09 B5 1.09 A1 120. A2 120. A3 120. A4 120. D1 180. D2 0. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.09 estimate D2E/DX2 ! ! R5 R(2,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 25 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 1.309000 3 1 0 0.943968 0.000000 1.854000 4 1 0 -0.943968 0.000000 1.854000 5 1 0 0.943968 0.000000 -0.545000 6 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 H 2.080479 1.090000 0.000000 4 H 2.080479 1.090000 1.887935 0.000000 5 H 1.090000 2.080479 2.399000 3.052786 0.000000 6 H 1.090000 2.080479 3.052786 2.399000 1.887935 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.654500 2 6 0 0.000000 -0.000000 -0.654500 3 1 0 0.000000 0.943968 -1.199500 4 1 0 -0.000000 -0.943968 -1.199500 5 1 0 -0.000000 0.943968 1.199500 6 1 0 -0.000000 -0.943968 1.199500 --------------------------------------------------------------------- Rotational constants (GHZ): 140.6882430 31.4268507 25.6885571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 11 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 11 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.6579165794 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 78 RedAO= T EigKep= 1.19D-04 NBF= 18 3 7 11 3 18 11 7 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 3 18 11 7 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3U) (AG) (B3G) (AG) (B2G) (B2U) (B1U) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B1G) (B1U) (B3U) (B2U) (B2G) (B1U) (AG) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (B1U) (AG) (AU) (B2U) (AG) (B2U) (B1U) (B3U) (B3G) (AG) (B1U) (B2G) (AG) (B3U) (B3G) (B2U) (B1G) (AG) (AU) (B3G) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=19254003. 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) = -78.6165139425 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (AG) (B1U) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B3U) (B1U) (B1G) (B2U) (B2G) (AG) (B1U) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (B1U) (AG) (AU) (B2U) (AG) (B2U) (B1U) (B3G) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B3G) (B2U) (B1G) (AG) (AU) (B3G) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17014 -10.16909 -0.77211 -0.57772 -0.48182 Alpha occ. eigenvalues -- -0.42259 -0.36082 -0.28434 Alpha virt. eigenvalues -- -0.00623 0.02095 0.03378 0.04085 0.06586 Alpha virt. eigenvalues -- 0.08149 0.08369 0.12530 0.13182 0.15139 Alpha virt. eigenvalues -- 0.16902 0.20028 0.27742 0.31152 0.40198 Alpha virt. eigenvalues -- 0.40995 0.49453 0.52068 0.52458 0.53041 Alpha virt. eigenvalues -- 0.57112 0.59443 0.63727 0.64587 0.70054 Alpha virt. eigenvalues -- 0.74434 0.76175 0.78067 0.82544 0.84190 Alpha virt. eigenvalues -- 1.02831 1.08056 1.18213 1.24292 1.25807 Alpha virt. eigenvalues -- 1.40599 1.68184 1.68948 1.69269 1.70022 Alpha virt. eigenvalues -- 2.01674 2.07714 2.09872 2.13079 2.19273 Alpha virt. eigenvalues -- 2.22736 2.47586 2.61399 2.63026 2.71129 Alpha virt. eigenvalues -- 2.76031 2.78103 2.87426 2.95714 3.04474 Alpha virt. eigenvalues -- 3.05934 3.17577 3.20282 3.23446 3.32804 Alpha virt. eigenvalues -- 3.39394 3.52082 3.68550 3.73639 3.77723 Alpha virt. eigenvalues -- 3.99457 4.18548 4.93240 23.74652 24.15128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.811052 0.625075 -0.041101 -0.041101 0.411116 0.411116 2 C 0.625075 4.811052 0.411116 0.411116 -0.041101 -0.041101 3 H -0.041101 0.411116 0.586375 -0.039875 -0.012889 0.008296 4 H -0.041101 0.411116 -0.039875 0.586375 0.008296 -0.012889 5 H 0.411116 -0.041101 -0.012889 0.008296 0.586375 -0.039875 6 H 0.411116 -0.041101 0.008296 -0.012889 -0.039875 0.586375 Mulliken charges: 1 1 C -0.176158 2 C -0.176158 3 H 0.088079 4 H 0.088079 5 H 0.088079 6 H 0.088079 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 Electronic spatial extent (au): = 81.9514 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8259 YY= -12.2439 ZZ= -12.7036 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2347 YY= 1.3473 ZZ= 0.8875 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.6135 YYYY= -28.1773 ZZZZ= -69.0670 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.8844 XXZZ= -15.6442 YYZZ= -13.6359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.365791657943D+01 E-N=-2.491510063443D+02 KE= 7.825346180855D+01 Symmetry AG KE= 3.767017813718D+01 Symmetry B1G KE= 1.116993685836D-33 Symmetry B2G KE= 9.199588308611D-32 Symmetry B3G KE= 2.120309025571D+00 Symmetry AU KE= 2.468049566938D-33 Symmetry B1U KE= 3.448319468511D+01 Symmetry B2U KE= 1.901439287499D+00 Symmetry B3U KE= 2.078340673185D+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 -0.000000000 -0.000000000 -0.018758186 2 6 -0.000000000 -0.000000000 0.018758186 3 1 -0.006224311 0.000000000 0.002688340 4 1 0.006224311 0.000000000 0.002688340 5 1 -0.006224311 0.000000000 -0.002688340 6 1 0.006224311 0.000000000 -0.002688340 ------------------------------------------------------------------- Cartesian Forces: Max 0.018758186 RMS 0.007022250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024134866 RMS 0.007372980 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64754 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.64754 RFO step: Lambda=-2.11638180D-03 EMin= 3.29251135D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03348573 RMS(Int)= 0.00030346 Iteration 2 RMS(Cart)= 0.00029861 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.02413 0.00000 0.03715 0.03715 2.51080 R2 2.05980 -0.00405 0.00000 -0.01155 -0.01155 2.04825 R3 2.05980 -0.00405 0.00000 -0.01155 -0.01155 2.04825 R4 2.05980 -0.00405 0.00000 -0.01155 -0.01155 2.04825 R5 2.05980 -0.00405 0.00000 -0.01155 -0.01155 2.04825 A1 2.09440 0.00374 0.00000 0.02304 0.02304 2.11744 A2 2.09440 0.00374 0.00000 0.02304 0.02304 2.11744 A3 2.09440 -0.00747 0.00000 -0.04608 -0.04608 2.04831 A4 2.09440 0.00374 0.00000 0.02304 0.02304 2.11744 A5 2.09440 0.00374 0.00000 0.02304 0.02304 2.11744 A6 2.09440 -0.00747 0.00000 -0.04608 -0.04608 2.04831 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.024135 0.000450 NO RMS Force 0.007373 0.000300 NO Maximum Displacement 0.053394 0.001800 NO RMS Displacement 0.033404 0.001200 NO Predicted change in Energy=-1.066957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.009829 2 6 0 -0.000000 0.000000 1.318829 3 1 0 0.925938 0.000000 1.882255 4 1 0 -0.925938 0.000000 1.882255 5 1 0 0.925938 -0.000000 -0.573255 6 1 0 -0.925938 -0.000000 -0.573255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328659 0.000000 3 H 2.106501 1.083887 0.000000 4 H 2.106501 1.083887 1.851877 0.000000 5 H 1.083887 2.106501 2.455510 3.075545 0.000000 6 H 1.083887 2.106501 3.075545 2.455510 1.851877 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664329 2 6 0 0.000000 0.000000 -0.664329 3 1 0 0.000000 0.925938 -1.227755 4 1 0 -0.000000 -0.925938 -1.227755 5 1 0 -0.000000 0.925938 1.227755 6 1 0 -0.000000 -0.925938 1.227755 --------------------------------------------------------------------- Rotational constants (GHZ): 146.2203914 30.3190092 25.1119998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 11 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 11 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4310888073 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 78 RedAO= T EigKep= 1.32D-04 NBF= 18 3 7 11 3 18 11 7 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 3 18 11 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385422/Gau-16233.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (AG) (B1U) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (AG) (B3U) (B1U) (B1G) (B2U) (B2G) (AG) (B1U) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (B1U) (AG) (AU) (B2U) (AG) (B2U) (B1U) (B3G) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B3G) (B2U) (B1G) (AG) (AU) (B3G) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19254003. 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) = -78.6176032021 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0051 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 0.000000000 -0.000000000 0.004670890 2 6 -0.000000000 -0.000000000 -0.004670890 3 1 -0.000473164 0.000000000 0.000882025 4 1 0.000473164 0.000000000 0.000882025 5 1 -0.000473164 0.000000000 -0.000882025 6 1 0.000473164 0.000000000 -0.000882025 ------------------------------------------------------------------- Cartesian Forces: Max 0.004670890 RMS 0.001626889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002906840 RMS 0.000967786 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-03 DEPred=-1.07D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 5.0454D-01 2.7306D-01 Trust test= 1.02D+00 RLast= 9.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.73059 R2 -0.00831 0.34867 R3 -0.00831 0.00054 0.34867 R4 -0.00831 0.00054 0.00054 0.34867 R5 -0.00831 0.00054 0.00054 0.00054 0.34867 A1 -0.00175 0.00092 0.00092 0.00092 0.00092 A2 -0.00175 0.00092 0.00092 0.00092 0.00092 A3 0.00350 -0.00184 -0.00184 -0.00184 -0.00184 A4 -0.00175 0.00092 0.00092 0.00092 0.00092 A5 -0.00175 0.00092 0.00092 0.00092 0.00092 A6 0.00350 -0.00184 -0.00184 -0.00184 -0.00184 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.15810 A2 -0.00190 0.15810 A3 0.00380 0.00380 0.15239 A4 -0.00190 -0.00190 0.00380 0.15810 A5 -0.00190 -0.00190 0.00380 -0.00190 0.15810 A6 0.00380 0.00380 -0.00761 0.00380 0.00380 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15239 D1 -0.00000 0.03293 D2 0.00000 -0.00000 0.03293 D3 -0.00000 0.00000 -0.00000 0.03293 D4 -0.00000 0.00000 -0.00000 0.00000 0.03293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.13693 0.16000 Eigenvalues --- 0.16000 0.16000 0.34813 0.34813 0.34813 Eigenvalues --- 0.34975 0.73139 RFO step: Lambda=-4.89200243D-05 EMin= 3.29251135D-02 Quartic linear search produced a step of 0.03931. Iteration 1 RMS(Cart)= 0.00449970 RMS(Int)= 0.00001305 Iteration 2 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51080 -0.00291 0.00146 -0.00529 -0.00383 2.50697 R2 2.04825 0.00005 -0.00045 0.00035 -0.00010 2.04815 R3 2.04825 0.00005 -0.00045 0.00035 -0.00010 2.04815 R4 2.04825 0.00005 -0.00045 0.00035 -0.00010 2.04815 R5 2.04825 0.00005 -0.00045 0.00035 -0.00010 2.04815 A1 2.11744 0.00068 0.00091 0.00406 0.00497 2.12240 A2 2.11744 0.00068 0.00091 0.00406 0.00497 2.12240 A3 2.04831 -0.00136 -0.00181 -0.00812 -0.00993 2.03838 A4 2.11744 0.00068 0.00091 0.00406 0.00497 2.12240 A5 2.11744 0.00068 0.00091 0.00406 0.00497 2.12240 A6 2.04831 -0.00136 -0.00181 -0.00812 -0.00993 2.03838 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.006711 0.001800 NO RMS Displacement 0.004501 0.001200 NO Predicted change in Energy=-2.574879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.008817 2 6 0 -0.000000 0.000000 1.317817 3 1 0 0.923083 0.000000 1.885806 4 1 0 -0.923083 0.000000 1.885806 5 1 0 0.923083 -0.000000 -0.576806 6 1 0 -0.923083 -0.000000 -0.576806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326633 0.000000 3 H 2.107529 1.083833 0.000000 4 H 2.107529 1.083833 1.846166 0.000000 5 H 1.083833 2.107529 2.462612 3.077790 0.000000 6 H 1.083833 2.107529 3.077790 2.462612 1.846166 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.663317 2 6 0 0.000000 -0.000000 -0.663317 3 1 0 -0.000000 0.923083 -1.231306 4 1 0 -0.000000 -0.923083 -1.231306 5 1 0 -0.000000 0.923083 1.231306 6 1 0 -0.000000 -0.923083 1.231306 --------------------------------------------------------------------- Rotational constants (GHZ): 147.1263231 30.3136832 25.1349222 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 11 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 11 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4508913869 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 78 RedAO= T EigKep= 1.31D-04 NBF= 18 3 7 11 3 18 11 7 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 3 18 11 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385422/Gau-16233.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (AG) (B1U) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B3U) (B1G) (B2U) (B2G) (B1U) (AG) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B3G) (B2U) (AG) (B1G) (AU) (B3G) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=19254003. 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) = -78.6176362995 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0050 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 -0.000000000 -0.000000000 0.001812349 2 6 0.000000000 -0.000000000 -0.001812349 3 1 0.000043524 0.000000000 0.000312870 4 1 -0.000043524 0.000000000 0.000312870 5 1 0.000043524 0.000000000 -0.000312870 6 1 -0.000043524 0.000000000 -0.000312870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812349 RMS 0.000622198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186609 RMS 0.000356067 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-05 DEPred=-2.57D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 5.0454D-01 5.2882D-02 Trust test= 1.29D+00 RLast= 1.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65980 R2 -0.00216 0.34992 R3 -0.00216 0.00179 0.34992 R4 -0.00216 0.00179 0.00179 0.34992 R5 -0.00216 0.00179 0.00179 0.00179 0.34992 A1 0.01350 -0.00200 -0.00200 -0.00200 -0.00200 A2 0.01350 -0.00200 -0.00200 -0.00200 -0.00200 A3 -0.02701 0.00400 0.00400 0.00400 0.00400 A4 0.01350 -0.00200 -0.00200 -0.00200 -0.00200 A5 0.01350 -0.00200 -0.00200 -0.00200 -0.00200 A6 -0.02701 0.00400 0.00400 0.00400 0.00400 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.15618 A2 -0.00382 0.15618 A3 0.00764 0.00764 0.14471 A4 -0.00382 -0.00382 0.00764 0.15618 A5 -0.00382 -0.00382 0.00764 -0.00382 0.15618 A6 0.00764 0.00764 -0.01529 0.00764 0.00764 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.14471 D1 -0.00000 0.03293 D2 0.00000 -0.00000 0.03293 D3 -0.00000 0.00000 -0.00000 0.03293 D4 0.00000 -0.00000 0.00000 -0.00000 0.03293 ITU= 1 1 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.10942 0.16000 Eigenvalues --- 0.16000 0.16000 0.34813 0.34813 0.34813 Eigenvalues --- 0.35594 0.66388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.70699454D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36557 -0.36557 Iteration 1 RMS(Cart)= 0.00143968 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50697 -0.00119 -0.00140 -0.00082 -0.00222 2.50475 R2 2.04815 0.00020 -0.00004 0.00071 0.00067 2.04882 R3 2.04815 0.00020 -0.00004 0.00071 0.00067 2.04882 R4 2.04815 0.00020 -0.00004 0.00071 0.00067 2.04882 R5 2.04815 0.00020 -0.00004 0.00071 0.00067 2.04882 A1 2.12240 0.00017 0.00182 -0.00005 0.00177 2.12417 A2 2.12240 0.00017 0.00182 -0.00005 0.00177 2.12417 A3 2.03838 -0.00033 -0.00363 0.00010 -0.00354 2.03484 A4 2.12240 0.00017 0.00182 -0.00005 0.00177 2.12417 A5 2.12240 0.00017 0.00182 -0.00005 0.00177 2.12417 A6 2.03838 -0.00033 -0.00363 0.00010 -0.00354 2.03484 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.002323 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-3.353631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.008228 2 6 0 -0.000000 0.000000 1.317228 3 1 0 0.922380 0.000000 1.887035 4 1 0 -0.922380 0.000000 1.887035 5 1 0 0.922380 -0.000000 -0.578035 6 1 0 -0.922380 -0.000000 -0.578035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325456 0.000000 3 H 2.107797 1.084189 0.000000 4 H 2.107797 1.084189 1.844760 0.000000 5 H 1.084189 2.107797 2.465071 3.078914 0.000000 6 H 1.084189 2.107797 3.078914 2.465071 1.844760 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662728 2 6 0 0.000000 0.000000 -0.662728 3 1 0 -0.000000 0.922380 -1.232535 4 1 0 -0.000000 -0.922380 -1.232535 5 1 0 -0.000000 0.922380 1.232535 6 1 0 -0.000000 -0.922380 1.232535 --------------------------------------------------------------------- Rotational constants (GHZ): 147.3506681 30.3255361 25.1496143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 11 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 11 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4589136154 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 78 RedAO= T EigKep= 1.31D-04 NBF= 18 3 7 11 3 18 11 7 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 3 18 11 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385422/Gau-16233.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (AG) (B1U) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B3U) (B1G) (B2U) (B2G) (AG) (B1U) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B3G) (B2U) (AG) (B1G) (AU) (B3G) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=19254003. 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) = -78.6176396730 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0050 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 0.000000000 -0.000000000 0.000046280 2 6 0.000000000 -0.000000000 -0.000046280 3 1 0.000009730 0.000000000 -0.000001645 4 1 -0.000009730 0.000000000 -0.000001645 5 1 0.000009730 0.000000000 0.000001645 6 1 -0.000009730 0.000000000 0.000001645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046280 RMS 0.000016113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049571 RMS 0.000013939 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.37D-06 DEPred=-3.35D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-03 DXNew= 5.0454D-01 1.9954D-02 Trust test= 1.01D+00 RLast= 6.65D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63698 R2 0.00574 0.34813 R3 0.00574 0.00001 0.34813 R4 0.00574 0.00001 0.00001 0.34813 R5 0.00574 0.00001 0.00001 0.00001 0.34813 A1 0.01245 -0.00130 -0.00130 -0.00130 -0.00130 A2 0.01245 -0.00130 -0.00130 -0.00130 -0.00130 A3 -0.02489 0.00259 0.00259 0.00259 0.00259 A4 0.01245 -0.00130 -0.00130 -0.00130 -0.00130 A5 0.01245 -0.00130 -0.00130 -0.00130 -0.00130 A6 -0.02489 0.00259 0.00259 0.00259 0.00259 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.15619 A2 -0.00381 0.15619 A3 0.00762 0.00762 0.14475 A4 -0.00381 -0.00381 0.00762 0.15619 A5 -0.00381 -0.00381 0.00762 -0.00381 0.15619 A6 0.00762 0.00762 -0.01525 0.00762 0.00762 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.14475 D1 -0.00000 0.03293 D2 0.00000 -0.00000 0.03293 D3 -0.00000 0.00000 -0.00000 0.03293 D4 0.00000 -0.00000 0.00000 -0.00000 0.03293 ITU= 1 1 1 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.11031 0.16000 Eigenvalues --- 0.16000 0.16000 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.64091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.50386734D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04896 -0.07194 0.02298 Iteration 1 RMS(Cart)= 0.00005041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.89D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50475 -0.00005 -0.00002 -0.00005 -0.00007 2.50468 R2 2.04882 0.00001 0.00004 -0.00001 0.00002 2.04884 R3 2.04882 0.00001 0.00004 -0.00001 0.00002 2.04884 R4 2.04882 0.00001 0.00004 -0.00001 0.00002 2.04884 R5 2.04882 0.00001 0.00004 -0.00001 0.00002 2.04884 A1 2.12417 -0.00000 -0.00003 -0.00000 -0.00003 2.12414 A2 2.12417 -0.00000 -0.00003 -0.00000 -0.00003 2.12414 A3 2.03484 0.00001 0.00006 0.00001 0.00006 2.03491 A4 2.12417 -0.00000 -0.00003 -0.00000 -0.00003 2.12414 A5 2.12417 -0.00000 -0.00003 -0.00000 -0.00003 2.12414 A6 2.03484 0.00001 0.00006 0.00001 0.00006 2.03491 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.890078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3255 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0842 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.706 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.706 -DE/DX = 0.0 ! ! A3 A(5,1,6) 116.588 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.706 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.706 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.588 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -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 -0.008228 2 6 0 0.000000 0.000000 1.317228 3 1 0 0.922380 0.000000 1.887035 4 1 0 -0.922380 0.000000 1.887035 5 1 0 0.922380 -0.000000 -0.578035 6 1 0 -0.922380 -0.000000 -0.578035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325456 0.000000 3 H 2.107797 1.084189 0.000000 4 H 2.107797 1.084189 1.844760 0.000000 5 H 1.084189 2.107797 2.465071 3.078914 0.000000 6 H 1.084189 2.107797 3.078914 2.465071 1.844760 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662728 2 6 0 0.000000 0.000000 -0.662728 3 1 0 0.000000 0.922380 -1.232535 4 1 0 -0.000000 -0.922380 -1.232535 5 1 0 -0.000000 0.922380 1.232535 6 1 0 -0.000000 -0.922380 1.232535 --------------------------------------------------------------------- Rotational constants (GHZ): 147.3506681 30.3255361 25.1496143 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (AG) (B1U) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B3U) (B1G) (B2U) (B2G) (AG) (B1U) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B3G) (B2U) (AG) (B1G) (AU) (B3G) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17272 -10.17179 -0.76788 -0.58516 -0.47580 Alpha occ. eigenvalues -- -0.42881 -0.36109 -0.28177 Alpha virt. eigenvalues -- -0.01025 0.02025 0.03237 0.04284 0.06629 Alpha virt. eigenvalues -- 0.08148 0.08480 0.12387 0.13872 0.15212 Alpha virt. eigenvalues -- 0.16506 0.20174 0.27655 0.30956 0.40241 Alpha virt. eigenvalues -- 0.40519 0.49544 0.51732 0.52213 0.53355 Alpha virt. eigenvalues -- 0.56725 0.59354 0.64727 0.64791 0.69373 Alpha virt. eigenvalues -- 0.73589 0.76093 0.76635 0.82136 0.83610 Alpha virt. eigenvalues -- 1.05120 1.10316 1.17280 1.23164 1.24118 Alpha virt. eigenvalues -- 1.39455 1.65501 1.67023 1.71700 1.72607 Alpha virt. eigenvalues -- 1.99529 2.10580 2.13234 2.13287 2.20110 Alpha virt. eigenvalues -- 2.23818 2.47280 2.58198 2.59184 2.71202 Alpha virt. eigenvalues -- 2.78343 2.78401 2.86550 2.96395 3.06221 Alpha virt. eigenvalues -- 3.08390 3.17529 3.20056 3.20736 3.32297 Alpha virt. eigenvalues -- 3.33983 3.51246 3.66067 3.72397 3.77158 Alpha virt. eigenvalues -- 4.02184 4.21255 4.89327 23.76322 24.11095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.802677 0.631919 -0.037879 -0.037879 0.410245 0.410245 2 C 0.631919 4.802677 0.410245 0.410245 -0.037879 -0.037879 3 H -0.037879 0.410245 0.584401 -0.042741 -0.011330 0.007640 4 H -0.037879 0.410245 -0.042741 0.584401 0.007640 -0.011330 5 H 0.410245 -0.037879 -0.011330 0.007640 0.584401 -0.042741 6 H 0.410245 -0.037879 0.007640 -0.011330 -0.042741 0.584401 Mulliken charges: 1 1 C -0.179329 2 C -0.179329 3 H 0.089664 4 H 0.089664 5 H 0.089664 6 H 0.089664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 82.9238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8617 YY= -12.4472 ZZ= -12.3782 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2993 YY= 1.1152 ZZ= 1.1841 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.7960 YYYY= -27.9863 ZZZZ= -69.6699 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.8052 XXZZ= -15.9702 YYZZ= -13.7429 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.345891361538D+01 E-N=-2.487191657041D+02 KE= 7.822802273933D+01 Symmetry AG KE= 3.763058647755D+01 Symmetry B1G KE= 1.323814880912D-33 Symmetry B2G KE= 1.058172177036D-31 Symmetry B3G KE= 2.128785441575D+00 Symmetry AU KE= 2.582269438357D-33 Symmetry B1U KE= 3.448438345993D+01 Symmetry B2U KE= 1.914782152794D+00 Symmetry B3U KE= 2.069485207480D+00 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 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.32545636 B2=1.08418885 B3=1.08418885 B4=1.08418885 B5=1.08418885 A1=121.70600374 A2=121.70600374 A3=121.70600374 A4=121.70600374 D1=180. D2=0. D3=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4\ESSELMAN\05-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4\\0,1\C,0.,0.,-0.008228181\ C,0.,0.,1.317228181\H,0.9223802131,0.,1.8870353389\H,-0.9223802131,0., 1.8870353389\H,0.9223802131,0.,-0.5780353389\H,-0.9223802131,0.,-0.578 0353389\\Version=ES64L-G16RevC.01\State=1-AG\HF=-78.6176397\RMSD=1.573 e-09\RMSF=1.611e-05\Dipole=0.,0.,0.\Quadrupole=0.8291305,-1.7095065,0. 8803759,0.,0.,0.\PG=D02H [C2"(C1.C1),SG(H4)]\\@ The archive entry for this job was punched. NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 1 minutes 17.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:53:52 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-1704971/385422/Gau-16233.chk" ---- C2H4 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,-0.008228181 C,0,0.,0.,1.317228181 H,0,0.9223802131,0.,1.8870353389 H,0,-0.9223802131,0.,1.8870353389 H,0,0.9223802131,0.,-0.5780353389 H,0,-0.9223802131,0.,-0.5780353389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3255 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0842 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0842 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.706 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.706 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 116.588 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.706 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.706 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 116.588 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.008228 2 6 0 0.000000 0.000000 1.317228 3 1 0 0.922380 0.000000 1.887035 4 1 0 -0.922380 0.000000 1.887035 5 1 0 0.922380 -0.000000 -0.578035 6 1 0 -0.922380 -0.000000 -0.578035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325456 0.000000 3 H 2.107797 1.084189 0.000000 4 H 2.107797 1.084189 1.844760 0.000000 5 H 1.084189 2.107797 2.465071 3.078914 0.000000 6 H 1.084189 2.107797 3.078914 2.465071 1.844760 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662728 2 6 0 0.000000 0.000000 -0.662728 3 1 0 0.000000 0.922380 -1.232535 4 1 0 -0.000000 -0.922380 -1.232535 5 1 0 -0.000000 0.922380 1.232535 6 1 0 -0.000000 -0.922380 1.232535 --------------------------------------------------------------------- Rotational constants (GHZ): 147.3506681 30.3255361 25.1496143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 11 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 18 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 11 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 18 symmetry adapted basis functions of B1U symmetry. There are 11 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4589136154 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 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= 78 RedAO= T EigKep= 1.31D-04 NBF= 18 3 7 11 3 18 11 7 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 3 18 11 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385422/Gau-16233.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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (AG) (B1U) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B3U) (B1G) (B2U) (B2G) (AG) (B1U) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B3G) (B2U) (AG) (B1G) (AU) (B3G) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) Keep R1 ints in memory in symmetry-blocked form, NReq=19254003. 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) = -78.6176396730 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 78 NOA= 8 NOB= 8 NVA= 70 NVB= 70 **** Warning!!: The largest alpha MO coefficient is 0.41086841D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=19203594. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 6.22D-15 1.11D-08 XBig12= 3.59D+01 5.11D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.22D-15 1.11D-08 XBig12= 9.76D+00 1.23D+00. 9 vectors produced by pass 2 Test12= 6.22D-15 1.11D-08 XBig12= 5.52D-01 2.39D-01. 9 vectors produced by pass 3 Test12= 6.22D-15 1.11D-08 XBig12= 2.69D-03 1.57D-02. 9 vectors produced by pass 4 Test12= 6.22D-15 1.11D-08 XBig12= 2.09D-05 1.46D-03. 8 vectors produced by pass 5 Test12= 6.22D-15 1.11D-08 XBig12= 5.22D-08 6.80D-05. 4 vectors produced by pass 6 Test12= 6.22D-15 1.11D-08 XBig12= 1.07D-10 2.93D-06. 1 vectors produced by pass 7 Test12= 6.22D-15 1.11D-08 XBig12= 2.80D-13 1.43D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 25.72 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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (AG) (B1U) (B2U) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B3U) (B1G) (B2U) (B2G) (AG) (B1U) (B3G) (B3U) (AU) (B3G) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1U) (B1U) (B2U) (B1G) (B3U) (B2G) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B2U) (B3G) (B1U) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B3G) (B2U) (AG) (B1G) (AU) (B3G) (B1U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17272 -10.17179 -0.76788 -0.58516 -0.47580 Alpha occ. eigenvalues -- -0.42881 -0.36109 -0.28177 Alpha virt. eigenvalues -- -0.01025 0.02025 0.03237 0.04284 0.06629 Alpha virt. eigenvalues -- 0.08148 0.08480 0.12387 0.13872 0.15212 Alpha virt. eigenvalues -- 0.16506 0.20174 0.27655 0.30956 0.40241 Alpha virt. eigenvalues -- 0.40519 0.49544 0.51732 0.52213 0.53355 Alpha virt. eigenvalues -- 0.56725 0.59354 0.64727 0.64791 0.69373 Alpha virt. eigenvalues -- 0.73589 0.76093 0.76635 0.82136 0.83610 Alpha virt. eigenvalues -- 1.05120 1.10316 1.17280 1.23164 1.24118 Alpha virt. eigenvalues -- 1.39455 1.65501 1.67023 1.71700 1.72607 Alpha virt. eigenvalues -- 1.99529 2.10580 2.13234 2.13287 2.20110 Alpha virt. eigenvalues -- 2.23818 2.47280 2.58198 2.59184 2.71202 Alpha virt. eigenvalues -- 2.78343 2.78401 2.86550 2.96395 3.06221 Alpha virt. eigenvalues -- 3.08390 3.17529 3.20056 3.20736 3.32297 Alpha virt. eigenvalues -- 3.33983 3.51246 3.66067 3.72397 3.77158 Alpha virt. eigenvalues -- 4.02184 4.21255 4.89327 23.76322 24.11095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.802677 0.631919 -0.037879 -0.037879 0.410245 0.410245 2 C 0.631919 4.802677 0.410245 0.410245 -0.037879 -0.037879 3 H -0.037879 0.410245 0.584401 -0.042741 -0.011330 0.007640 4 H -0.037879 0.410245 -0.042741 0.584401 0.007640 -0.011330 5 H 0.410245 -0.037879 -0.011330 0.007640 0.584401 -0.042741 6 H 0.410245 -0.037879 0.007640 -0.011330 -0.042741 0.584401 Mulliken charges: 1 1 C -0.179329 2 C -0.179329 3 H 0.089664 4 H 0.089664 5 H 0.089664 6 H 0.089664 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 APT charges: 1 1 C -0.068889 2 C -0.068889 3 H 0.034445 4 H 0.034445 5 H 0.034445 6 H 0.034445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C -0.000000 Electronic spatial extent (au): = 82.9238 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8617 YY= -12.4472 ZZ= -12.3782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2993 YY= 1.1152 ZZ= 1.1841 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.7960 YYYY= -27.9863 ZZZZ= -69.6699 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.8052 XXZZ= -15.9702 YYZZ= -13.7429 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.345891361538D+01 E-N=-2.487191655517D+02 KE= 7.822802268130D+01 Symmetry AG KE= 3.763058645539D+01 Symmetry B1G KE= 1.139319728360D-33 Symmetry B2G KE= 8.299362256397D-32 Symmetry B3G KE= 2.128785426250D+00 Symmetry AU KE= 2.468203765565D-33 Symmetry B1U KE= 3.448438345082D+01 Symmetry B2U KE= 1.914782136534D+00 Symmetry B3U KE= 2.069485212307D+00 Exact polarizability: 19.885 0.000 22.529 -0.000 -0.000 34.744 Approx polarizability: 25.776 0.000 29.086 -0.000 -0.000 51.507 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 --- -16.9809 -0.0016 -0.0011 -0.0008 2.2203 3.9249 Low frequencies --- 838.0072 974.1206 976.2956 Diagonal vibrational polarizability: 2.9612842 0.0633545 0.1638033 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 B2U B3U B2G Frequencies -- 838.0072 974.1206 976.2956 Red. masses -- 1.0426 1.1607 1.5192 Frc consts -- 0.4314 0.6489 0.8532 IR Inten -- 0.2570 104.4173 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.00 -0.08 0.00 -0.00 0.15 0.00 -0.00 2 6 -0.00 -0.04 -0.00 -0.08 -0.00 0.00 -0.15 -0.00 0.00 3 1 0.00 0.24 0.44 0.50 -0.00 0.00 0.49 -0.00 0.00 4 1 -0.00 0.24 -0.44 0.50 0.00 0.00 0.49 0.00 0.00 5 1 -0.00 0.24 -0.44 0.50 -0.00 -0.00 -0.49 0.00 0.00 6 1 0.00 0.24 0.44 0.50 0.00 -0.00 -0.49 -0.00 -0.00 4 5 6 AU B3G AG Frequencies -- 1058.1362 1247.3756 1379.6110 Red. masses -- 1.0078 1.5261 1.2348 Frc consts -- 0.6648 1.3990 1.3847 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.15 -0.00 -0.00 -0.00 -0.10 2 6 -0.00 0.00 -0.00 0.00 -0.15 -0.00 0.00 -0.00 0.10 3 1 0.50 -0.00 -0.00 -0.00 0.14 0.47 -0.00 0.19 0.45 4 1 -0.50 -0.00 -0.00 -0.00 0.14 -0.47 -0.00 -0.19 0.45 5 1 -0.50 0.00 0.00 -0.00 -0.14 0.47 -0.00 0.19 -0.45 6 1 0.50 0.00 -0.00 0.00 -0.14 -0.47 0.00 -0.19 -0.45 7 8 9 B1U AG B1U Frequencies -- 1478.3502 1686.3244 3123.6947 Red. masses -- 1.1119 3.0789 1.0477 Frc consts -- 1.4318 5.1586 6.0234 IR Inten -- 9.5385 0.0000 16.8063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.07 0.00 0.00 0.31 0.00 -0.00 0.04 2 6 0.00 0.00 -0.07 -0.00 0.00 -0.31 -0.00 0.00 0.04 3 1 -0.00 0.28 0.41 0.00 0.38 0.25 0.00 0.43 -0.25 4 1 -0.00 -0.28 0.41 0.00 -0.38 0.25 0.00 -0.43 -0.25 5 1 -0.00 -0.28 0.41 -0.00 0.38 -0.25 -0.00 -0.43 -0.25 6 1 -0.00 0.28 0.41 -0.00 -0.38 -0.25 -0.00 0.43 -0.25 10 11 12 AG B3G B2U Frequencies -- 3136.2119 3193.4235 3221.4553 Red. masses -- 1.0716 1.1147 1.1178 Frc consts -- 6.2100 6.6979 6.8349 IR Inten -- 0.0000 0.0000 20.6336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 0.00 0.07 0.00 -0.00 -0.07 -0.00 2 6 -0.00 0.00 0.05 0.00 -0.07 0.00 0.00 -0.07 0.00 3 1 0.00 0.43 -0.26 0.00 0.42 -0.26 -0.00 0.42 -0.26 4 1 0.00 -0.43 -0.26 -0.00 0.42 0.26 -0.00 0.42 0.26 5 1 0.00 0.43 0.26 -0.00 -0.42 -0.26 -0.00 0.42 0.26 6 1 0.00 -0.43 0.26 0.00 -0.42 0.26 0.00 0.42 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.247934 59.512261 71.760194 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 4. Rotational temperatures (Kelvin) 7.07172 1.45540 1.20699 Rotational constants (GHZ): 147.35067 30.32554 25.14961 Zero-point vibrational energy 133461.4 (Joules/Mol) 31.89804 (Kcal/Mol) Vibrational temperatures: 1205.71 1401.54 1404.67 1522.42 1794.70 (Kelvin) 1984.95 2127.02 2426.24 4494.30 4512.31 4594.62 4634.96 Zero-point correction= 0.050833 (Hartree/Particle) Thermal correction to Energy= 0.053873 Thermal correction to Enthalpy= 0.054818 Thermal correction to Gibbs Free Energy= 0.029968 Sum of electronic and zero-point Energies= -78.566807 Sum of electronic and thermal Energies= -78.563766 Sum of electronic and thermal Enthalpies= -78.562822 Sum of electronic and thermal Free Energies= -78.587672 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.806 8.089 52.301 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.843 Vibrational 32.029 2.127 0.531 Q Log10(Q) Ln(Q) Total Bot 0.164379D-13 -13.784152 -31.739184 Total V=0 0.395619D+10 9.597277 22.098548 Vib (Bot) 0.435378D-23 -23.361133 -53.790997 Vib (V=0) 0.104784D+01 0.020296 0.046734 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583336D+07 6.765919 15.579104 Rotational 0.647235D+03 2.811062 6.472710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 0.000046283 2 6 -0.000000000 -0.000000000 -0.000046283 3 1 0.000009729 0.000000000 -0.000001646 4 1 -0.000009729 0.000000000 -0.000001646 5 1 0.000009729 0.000000000 0.000001646 6 1 -0.000009729 0.000000000 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046283 RMS 0.000016114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049575 RMS 0.000013940 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62695 R2 0.00757 0.35445 R3 0.00757 0.00246 0.35445 R4 0.00757 0.00078 -0.00058 0.35445 R5 0.00757 -0.00058 0.00078 0.00246 0.35445 A1 0.01095 0.00503 -0.01158 -0.00337 0.00429 A2 0.01095 -0.01158 0.00503 0.00429 -0.00337 A3 -0.02191 0.00655 0.00655 -0.00092 -0.00092 A4 0.01095 -0.00337 0.00429 0.00503 -0.01158 A5 0.01095 0.00429 -0.00337 -0.01158 0.00503 A6 -0.02191 -0.00092 -0.00092 0.00655 0.00655 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.08178 A2 -0.04557 0.08178 A3 -0.03621 -0.03621 0.07243 A4 -0.00898 0.01030 -0.00133 0.08178 A5 0.01030 -0.00898 -0.00133 -0.04557 0.08178 A6 -0.00133 -0.00133 0.00266 -0.03621 -0.03621 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 -0.00000 A6 D1 D2 D3 D4 A6 0.07243 D1 -0.00000 0.02558 D2 0.00000 0.00811 0.03165 D3 -0.00000 0.00811 -0.01543 0.03165 D4 0.00000 -0.00936 0.00811 0.00811 0.02558 ITU= 0 Eigenvalues --- 0.03244 0.03493 0.04707 0.10399 0.10774 Eigenvalues --- 0.10936 0.14378 0.35348 0.35367 0.35683 Eigenvalues --- 0.35737 0.63049 Angle between quadratic step and forces= 36.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.74D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50475 -0.00005 0.00000 -0.00007 -0.00007 2.50468 R2 2.04882 0.00001 0.00000 0.00002 0.00002 2.04884 R3 2.04882 0.00001 0.00000 0.00002 0.00002 2.04884 R4 2.04882 0.00001 0.00000 0.00002 0.00002 2.04884 R5 2.04882 0.00001 0.00000 0.00002 0.00002 2.04884 A1 2.12417 -0.00000 0.00000 -0.00003 -0.00003 2.12414 A2 2.12417 -0.00000 0.00000 -0.00003 -0.00003 2.12414 A3 2.03484 0.00001 0.00000 0.00006 0.00006 2.03491 A4 2.12417 -0.00000 0.00000 -0.00003 -0.00003 2.12414 A5 2.12417 -0.00000 0.00000 -0.00003 -0.00003 2.12414 A6 2.03484 0.00001 0.00000 0.00006 0.00006 2.03491 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.966783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3255 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0842 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.706 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.706 -DE/DX = 0.0 ! ! A3 A(5,1,6) 116.588 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.706 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.706 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.588 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.257196D+02 0.381125D+01 0.424058D+01 aniso 0.137297D+02 0.203453D+01 0.226372D+01 xx 0.225291D+02 0.333847D+01 0.371455D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.198851D+02 0.294667D+01 0.327861D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.347445D+02 0.514860D+01 0.572859D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4\ESSELMAN\05-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C2H4\\0,1\C,0.,0.,-0.008228181\C,0.,0.,1.317228181\H,0.9223 802131,0.,1.8870353389\H,-0.9223802131,0.,1.8870353389\H,0.9223802131, 0.,-0.5780353389\H,-0.9223802131,0.,-0.5780353389\\Version=ES64L-G16Re vC.01\State=1-AG\HF=-78.6176397\RMSD=2.170e-10\RMSF=1.611e-05\ZeroPoin t=0.0508328\Thermal=0.0538735\ETot=-78.5637662\HTot=-78.562822\GTot=-7 8.587672\Dipole=0.,0.,0.\DipoleDeriv=0.1092194,0.,0.,0.,-0.3040095,0., 0.,0.,-0.0118776,0.1092194,0.,0.,0.,-0.3040095,0.,0.,0.,-0.0118776,-0. 0546097,0.,-0.0822654,0.,0.1520048,0.,-0.043772,0.,0.0059388,-0.054609 7,0.,0.0822653,0.,0.1520048,0.,0.043772,0.,0.0059388,-0.0546097,0.,0.0 822653,0.,0.1520048,0.,0.043772,0.,0.0059388,-0.0546097,0.,-0.0822653, 0.,0.1520048,0.,-0.043772,0.,0.0059388\Polar=22.5291329,0.,19.8850828, 0.,0.,34.7444801\Quadrupole=0.8291305,-1.7095064,0.8803759,0.,0.,0.\PG =D02H [C2"(C1.C1),SG(H4)]\NImag=0\\0.63240888,0.,0.11054093,0.,0.,0.84 885502,-0.11448721,0.,0.,0.63240888,0.,-0.04856829,0.,0.,0.11054093,0. ,0.,-0.56310836,0.,0.,0.84885502,0.00371609,0.,0.00141456,-0.26267692, 0.,-0.12256885,0.27212691,0.,0.00588989,0.,0.,-0.03687622,0.,0.,0.0241 6718,-0.03038736,0.,-0.01429652,-0.11804553,0.,-0.12857681,0.13401176, 0.,0.13631181,0.00371609,0.,-0.00141456,-0.26267692,0.,0.12256884,-0.0 1622482,0.,0.01343422,0.27212691,0.,0.00588989,0.,0.,-0.03687622,0.,0. ,0.00282111,0.,0.,0.02416718,0.03038736,0.,-0.01429652,0.11804553,0.,- 0.12857681,-0.01343422,0.,0.00988780,-0.13401176,0.,0.13631181,-0.2626 7692,0.,0.12256885,0.00371609,0.,-0.00141456,0.00139055,0.,0.00020508, 0.00166819,0.,-0.00078183,0.27212691,0.,-0.03687622,0.,0.,0.00588989,0 .,0.,-0.00867952,0.,0.,0.01267755,0.,0.,0.02416718,0.11804553,0.,-0.12 857681,0.03038736,0.,-0.01429652,-0.00020508,0.,0.00148404,-0.00078183 ,0.,-0.00481032,-0.13401176,0.,0.13631181,-0.26267692,0.,-0.12256884,0 .00371609,0.,0.00141456,0.00166819,0.,0.00078183,0.00139055,0.,-0.0002 0508,-0.01622482,0.,-0.01343422,0.27212691,0.,-0.03687622,0.,0.,0.0058 8989,0.,0.,0.01267755,0.,0.,-0.00867952,0.,0.,0.00282111,0.,0.,0.02416 718,-0.11804553,0.,-0.12857681,-0.03038736,0.,-0.01429652,0.00078183,0 .,-0.00481032,0.00020508,0.,0.00148404,0.01343422,0.,0.00988780,0.1340 1176,0.,0.13631181\\0.,0.,-0.00004628,0.,0.,0.00004628,-0.00000973,0., 0.00000165,0.00000973,0.,0.00000165,-0.00000973,0.,-0.00000165,0.00000 973,0.,-0.00000165\\\@ The archive entry for this job was punched. We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 52.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:53:56 2026.