Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385418/Gau-12466.inp" -scrdir="/scratch/webmo-1704971/385418/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12467. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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; ------------------------- C2H6 staggered-ethane D3h ------------------------- 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 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -60.0 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= 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 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 1 0 -1.027662 0.000000 -0.363333 7 1 0 0.513831 0.889981 -0.363333 8 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 H 1.090000 2.163046 3.059760 2.488748 2.488748 7 H 1.090000 2.163046 2.488748 2.488748 3.059760 8 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.770000 2 6 0 -0.000000 -0.000000 -0.770000 3 1 0 -0.000000 -1.027662 -1.133333 4 1 0 -0.889981 0.513831 -1.133333 5 1 0 0.889981 0.513831 -1.133333 6 1 0 0.000000 1.027662 1.133333 7 1 0 -0.889981 -0.513831 1.133333 8 1 0 0.889981 -0.513831 1.133333 --------------------------------------------------------------------- Rotational constants (GHZ): 79.1371367 20.0629786 20.0629786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2333805189 Hartrees. NAtoms= 8 NActive= 8 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= 90 RedAO= T EigKep= 1.81D-04 NBF= 30 15 15 30 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 15 30 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (A2U) (A1G) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A2U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=23092514. 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) = -79.8575021105 A.U. after 8 cycles NFock= 8 Conv=0.89D-09 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A2U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.15662 -10.15640 -0.75464 -0.61464 -0.44056 Alpha occ. eigenvalues -- -0.44056 -0.36063 -0.34882 -0.34882 Alpha virt. eigenvalues -- 0.00943 0.03073 0.04786 0.04786 0.07887 Alpha virt. eigenvalues -- 0.08474 0.08474 0.13445 0.14443 0.14443 Alpha virt. eigenvalues -- 0.17641 0.17641 0.21949 0.23531 0.25325 Alpha virt. eigenvalues -- 0.39334 0.39334 0.44179 0.44179 0.44501 Alpha virt. eigenvalues -- 0.53362 0.57364 0.57364 0.57459 0.57459 Alpha virt. eigenvalues -- 0.64832 0.65866 0.65866 0.70960 0.79588 Alpha virt. eigenvalues -- 0.88503 0.93230 0.93230 1.03332 1.03332 Alpha virt. eigenvalues -- 1.18198 1.18198 1.24071 1.26961 1.45135 Alpha virt. eigenvalues -- 1.46063 1.69701 1.69701 1.74313 1.74313 Alpha virt. eigenvalues -- 1.78883 1.93827 2.13141 2.13141 2.21221 Alpha virt. eigenvalues -- 2.21221 2.31447 2.35625 2.36138 2.36138 Alpha virt. eigenvalues -- 2.41012 2.41012 2.66596 2.66596 2.67627 Alpha virt. eigenvalues -- 2.67627 2.78319 2.78624 3.11654 3.18124 Alpha virt. eigenvalues -- 3.18124 3.25602 3.25602 3.36621 3.36621 Alpha virt. eigenvalues -- 3.38124 3.46834 3.46834 3.55603 4.20992 Alpha virt. eigenvalues -- 4.20992 4.26500 4.26500 4.42838 23.91822 Alpha virt. eigenvalues -- 24.03120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973142 0.222973 -0.044071 -0.044071 -0.044071 0.418575 2 C 0.222973 4.973142 0.418575 0.418575 0.418575 -0.044071 3 H -0.044071 0.418575 0.587291 -0.031840 -0.031840 0.008406 4 H -0.044071 0.418575 -0.031840 0.587291 -0.031840 -0.006532 5 H -0.044071 0.418575 -0.031840 -0.031840 0.587291 -0.006532 6 H 0.418575 -0.044071 0.008406 -0.006532 -0.006532 0.587291 7 H 0.418575 -0.044071 -0.006532 -0.006532 0.008406 -0.031840 8 H 0.418575 -0.044071 -0.006532 0.008406 -0.006532 -0.031840 7 8 1 C 0.418575 0.418575 2 C -0.044071 -0.044071 3 H -0.006532 -0.006532 4 H -0.006532 0.008406 5 H 0.008406 -0.006532 6 H -0.031840 -0.031840 7 H 0.587291 -0.031840 8 H -0.031840 0.587291 Mulliken charges: 1 1 C -0.319628 2 C -0.319628 3 H 0.106543 4 H 0.106543 5 H 0.106543 6 H 0.106543 7 H 0.106543 8 H 0.106543 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): = 109.7164 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= -14.9251 YY= -14.9251 ZZ= -16.0958 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3902 YY= 0.3902 ZZ= -0.7805 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= -30.8029 YYYY= -30.8029 ZZZZ= -97.9360 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 1.3965 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.2676 XXZZ= -20.3118 YYZZ= -20.3118 XXYZ= -1.3965 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.223338051890D+01 E-N=-2.687334972964D+02 KE= 7.942875902830D+01 Symmetry AG KE= 3.911980508191D+01 Symmetry BG KE= 2.123149483896D+00 Symmetry AU KE= 1.834932894069D+00 Symmetry BU KE= 3.635087156843D+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 -0.000000000 -0.000000000 0.011954597 2 6 -0.000000000 -0.000000000 -0.011954597 3 1 -0.000479259 0.000000000 0.004327104 4 1 0.000239629 -0.000415050 0.004327104 5 1 0.000239629 0.000415050 0.004327104 6 1 0.000479259 0.000000000 -0.004327104 7 1 -0.000239629 -0.000415050 -0.004327104 8 1 -0.000239629 0.000415050 -0.004327104 ------------------------------------------------------------------- Cartesian Forces: Max 0.011954597 RMS 0.004080165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004366146 RMS 0.002901353 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-1.43753033D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02624699 RMS(Int)= 0.00040217 Iteration 2 RMS(Cart)= 0.00032031 RMS(Int)= 0.00024158 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024158 ClnCor: largest displacement from symmetrization is 1.13D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00103 0.00000 0.00358 0.00358 2.91376 R2 2.05980 0.00099 0.00000 0.00283 0.00283 2.06264 R3 2.05980 0.00099 0.00000 0.00283 0.00283 2.06264 R4 2.05980 0.00099 0.00000 0.00283 0.00283 2.06264 R5 2.05980 0.00099 0.00000 0.00283 0.00283 2.06264 R6 2.05980 0.00099 0.00000 0.00283 0.00283 2.06264 R7 2.05980 0.00099 0.00000 0.00283 0.00283 2.06264 A1 1.91063 0.00437 0.00000 0.02705 0.02667 1.93730 A2 1.91063 0.00437 0.00000 0.02705 0.02667 1.93730 A3 1.91063 0.00437 0.00000 0.02705 0.02667 1.93730 A4 1.91063 -0.00437 0.00000 -0.02705 -0.02740 1.88323 A5 1.91063 -0.00437 0.00000 -0.02705 -0.02740 1.88323 A6 1.91063 -0.00437 0.00000 -0.02705 -0.02740 1.88323 A7 1.91063 0.00437 0.00000 0.02705 0.02667 1.93730 A8 1.91063 0.00437 0.00000 0.02705 0.02667 1.93730 A9 1.91063 0.00437 0.00000 0.02705 0.02667 1.93730 A10 1.91063 -0.00437 0.00000 -0.02705 -0.02740 1.88323 A11 1.91063 -0.00437 0.00000 -0.02705 -0.02740 1.88323 A12 1.91063 -0.00437 0.00000 -0.02705 -0.02740 1.88323 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 -0.00000 0.00000 -1.04720 D3 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 -0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 -0.00000 0.00000 1.04720 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.004366 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.054343 0.001800 NO RMS Displacement 0.026274 0.001200 NO Predicted change in Energy=-7.249821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000948 2 6 0 0.000000 0.000000 1.540948 3 1 0 1.019009 0.000000 1.932090 4 1 0 -0.509504 0.882487 1.932090 5 1 0 -0.509504 -0.882487 1.932090 6 1 0 -1.019009 -0.000000 -0.392090 7 1 0 0.509504 0.882487 -0.392090 8 1 0 0.509504 -0.882487 -0.392090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541896 0.000000 3 H 2.185181 1.091499 0.000000 4 H 2.185181 1.091499 1.764975 0.000000 5 H 2.185181 1.091499 1.764975 1.764975 0.000000 6 H 1.091499 2.185181 3.091170 2.537754 2.537754 7 H 1.091499 2.185181 2.537754 2.537754 3.091170 8 H 1.091499 2.185181 2.537754 3.091170 2.537754 6 7 8 6 H 0.000000 7 H 1.764975 0.000000 8 H 1.764975 1.764975 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.770948 2 6 0 -0.000000 -0.000000 -0.770948 3 1 0 0.000000 -1.019009 -1.162090 4 1 0 -0.882487 0.509504 -1.162090 5 1 0 0.882487 0.509504 -1.162090 6 1 0 0.000000 1.019009 1.162090 7 1 0 -0.882487 -0.509504 1.162090 8 1 0 0.882487 -0.509504 1.162090 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4868807 19.7643040 19.7643040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0901888153 Hartrees. NAtoms= 8 NActive= 8 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= 90 RedAO= T EigKep= 1.84D-04 NBF= 30 15 15 30 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 15 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385418/Gau-12467.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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A2U) (A1G) 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=23092514. 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) = -79.8582839150 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0057 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 0.007289552 2 6 0.000000000 -0.000000000 -0.007289552 3 1 0.000293836 0.000000000 0.000611800 4 1 -0.000146918 0.000254470 0.000611800 5 1 -0.000146918 -0.000254470 0.000611800 6 1 -0.000293836 0.000000000 -0.000611800 7 1 0.000146918 0.000254470 -0.000611800 8 1 0.000146918 -0.000254470 -0.000611800 ------------------------------------------------------------------- Cartesian Forces: Max 0.007289552 RMS 0.002131500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005454152 RMS 0.001099221 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.82D-04 DEPred=-7.25D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 5.0454D-01 2.8196D-01 Trust test= 1.08D+00 RLast= 9.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05437 0.05437 0.05437 0.05437 Eigenvalues --- 0.12520 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.33370 0.34602 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-1.37350787D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.11239. Iteration 1 RMS(Cart)= 0.00307768 RMS(Int)= 0.00003934 Iteration 2 RMS(Cart)= 0.00001967 RMS(Int)= 0.00003610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003610 ClnCor: largest displacement from symmetrization is 2.66D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91376 -0.00545 0.00040 -0.02132 -0.02092 2.89284 R2 2.06264 0.00049 0.00032 0.00153 0.00185 2.06448 R3 2.06264 0.00049 0.00032 0.00153 0.00185 2.06448 R4 2.06264 0.00049 0.00032 0.00153 0.00185 2.06448 R5 2.06264 0.00049 0.00032 0.00153 0.00185 2.06448 R6 2.06264 0.00049 0.00032 0.00153 0.00185 2.06448 R7 2.06264 0.00049 0.00032 0.00153 0.00185 2.06448 A1 1.93730 0.00045 0.00300 0.00278 0.00572 1.94302 A2 1.93730 0.00045 0.00300 0.00278 0.00572 1.94302 A3 1.93730 0.00045 0.00300 0.00278 0.00572 1.94302 A4 1.88323 -0.00048 -0.00308 -0.00293 -0.00606 1.87717 A5 1.88323 -0.00048 -0.00308 -0.00293 -0.00606 1.87717 A6 1.88323 -0.00048 -0.00308 -0.00293 -0.00606 1.87717 A7 1.93730 0.00045 0.00300 0.00278 0.00572 1.94302 A8 1.93730 0.00045 0.00300 0.00278 0.00572 1.94302 A9 1.93730 0.00045 0.00300 0.00278 0.00572 1.94302 A10 1.88323 -0.00048 -0.00308 -0.00293 -0.00606 1.87717 A11 1.88323 -0.00048 -0.00308 -0.00293 -0.00606 1.87717 A12 1.88323 -0.00048 -0.00308 -0.00293 -0.00606 1.87717 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D4 -1.04720 0.00000 -0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 -0.00000 0.00000 -0.00000 -0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.005454 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.010458 0.001800 NO RMS Displacement 0.003083 0.001200 NO Predicted change in Energy=-7.580717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.004586 2 6 0 0.000000 -0.000000 1.535414 3 1 0 1.017667 0.000000 1.932733 4 1 0 -0.508834 0.881326 1.932733 5 1 0 -0.508834 -0.881326 1.932733 6 1 0 -1.017667 -0.000000 -0.392733 7 1 0 0.508834 0.881326 -0.392733 8 1 0 0.508834 -0.881326 -0.392733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530827 0.000000 3 H 2.180228 1.092478 0.000000 4 H 2.180228 1.092478 1.762651 0.000000 5 H 2.180228 1.092478 1.762651 1.762651 0.000000 6 H 1.092478 2.180228 3.090368 2.538392 2.538392 7 H 1.092478 2.180228 2.538392 2.538392 3.090368 8 H 1.092478 2.180228 2.538392 3.090368 2.538392 6 7 8 6 H 0.000000 7 H 1.762651 0.000000 8 H 1.762651 1.762651 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765414 2 6 0 -0.000000 -0.000000 -0.765414 3 1 0 -0.000000 -1.017667 -1.162733 4 1 0 -0.881326 0.508834 -1.162733 5 1 0 0.881326 0.508834 -1.162733 6 1 0 0.000000 1.017667 1.162733 7 1 0 -0.881326 -0.508834 1.162733 8 1 0 0.881326 -0.508834 1.162733 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6992160 19.9226965 19.9226965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1858781677 Hartrees. NAtoms= 8 NActive= 8 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= 90 RedAO= T EigKep= 1.78D-04 NBF= 30 15 15 30 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 15 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385418/Gau-12467.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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A2U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=23092514. 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) = -79.8583716587 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0056 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 0.001098911 2 6 0.000000000 -0.000000000 -0.001098911 3 1 0.000091832 0.000000000 0.000038838 4 1 -0.000045916 0.000079529 0.000038838 5 1 -0.000045916 -0.000079529 0.000038838 6 1 -0.000091832 0.000000000 -0.000038838 7 1 0.000045916 0.000079529 -0.000038838 8 1 0.000045916 -0.000079529 -0.000038838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098911 RMS 0.000321122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982397 RMS 0.000191311 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.77D-05 DEPred=-7.58D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 5.0454D-01 8.8730D-02 Trust test= 1.16D+00 RLast= 2.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05376 0.05376 0.05376 0.05376 Eigenvalues --- 0.12029 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.30497 0.34566 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-5.52394161D-07 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.16265. Iteration 1 RMS(Cart)= 0.00065948 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000173 ClnCor: largest displacement from symmetrization is 4.12D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89284 -0.00098 -0.00340 -0.00051 -0.00392 2.88893 R2 2.06448 0.00010 0.00030 0.00008 0.00038 2.06487 R3 2.06448 0.00010 0.00030 0.00008 0.00038 2.06487 R4 2.06448 0.00010 0.00030 0.00008 0.00038 2.06487 R5 2.06448 0.00010 0.00030 0.00008 0.00038 2.06487 R6 2.06448 0.00010 0.00030 0.00008 0.00038 2.06487 R7 2.06448 0.00010 0.00030 0.00008 0.00038 2.06487 A1 1.94302 0.00000 0.00093 -0.00043 0.00049 1.94351 A2 1.94302 0.00000 0.00093 -0.00043 0.00049 1.94351 A3 1.94302 0.00000 0.00093 -0.00043 0.00049 1.94351 A4 1.87717 -0.00000 -0.00099 0.00046 -0.00053 1.87664 A5 1.87717 -0.00000 -0.00099 0.00046 -0.00053 1.87664 A6 1.87717 -0.00000 -0.00099 0.00046 -0.00053 1.87664 A7 1.94302 0.00000 0.00093 -0.00043 0.00049 1.94351 A8 1.94302 0.00000 0.00093 -0.00043 0.00049 1.94351 A9 1.94302 0.00000 0.00093 -0.00043 0.00049 1.94351 A10 1.87717 -0.00000 -0.00099 0.00046 -0.00053 1.87664 A11 1.87717 -0.00000 -0.00099 0.00046 -0.00053 1.87664 A12 1.87717 -0.00000 -0.00099 0.00046 -0.00053 1.87664 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 D3 1.04720 -0.00000 -0.00000 -0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 -0.00000 0.00000 -1.04720 D5 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 -0.00000 0.00000 1.04720 D8 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 -1.04720 -0.00000 -0.00000 -0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-2.087172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.005623 2 6 0 0.000000 -0.000000 1.534377 3 1 0 1.017659 0.000000 1.932274 4 1 0 -0.508830 0.881319 1.932274 5 1 0 -0.508830 -0.881319 1.932274 6 1 0 -1.017659 -0.000000 -0.392274 7 1 0 0.508830 0.881319 -0.392274 8 1 0 0.508830 -0.881319 -0.392274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528755 0.000000 3 H 2.178902 1.092681 0.000000 4 H 2.178902 1.092681 1.762637 0.000000 5 H 2.178902 1.092681 1.762637 1.762637 0.000000 6 H 1.092681 2.178902 3.089667 2.537548 2.537548 7 H 1.092681 2.178902 2.537548 2.537548 3.089667 8 H 1.092681 2.178902 2.537548 3.089667 2.537548 6 7 8 6 H 0.000000 7 H 1.762637 0.000000 8 H 1.762637 1.762637 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764377 2 6 0 -0.000000 -0.000000 -0.764377 3 1 0 0.000000 -1.017659 -1.162274 4 1 0 -0.881319 0.508830 -1.162274 5 1 0 0.881319 0.508830 -1.162274 6 1 0 0.000000 1.017659 1.162274 7 1 0 -0.881319 -0.508830 1.162274 8 1 0 0.881319 -0.508830 1.162274 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7004948 19.9577412 19.9577412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2053778744 Hartrees. NAtoms= 8 NActive= 8 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= 90 RedAO= T EigKep= 1.76D-04 NBF= 30 15 15 30 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 15 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385418/Gau-12467.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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A2U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=23092514. 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) = -79.8583737057 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0056 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 -0.000002503 2 6 0.000000000 -0.000000000 0.000002503 3 1 0.000003687 0.000000000 -0.000000795 4 1 -0.000001844 0.000003193 -0.000000795 5 1 -0.000001844 -0.000003193 -0.000000795 6 1 -0.000003687 0.000000000 0.000000795 7 1 0.000001844 0.000003193 0.000000795 8 1 0.000001844 -0.000003193 0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003687 RMS 0.000002020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003145 RMS 0.000001993 Search for a local minimum. Step number 4 out of a maximum of 38 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= -2.05D-06 DEPred=-2.09D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-03 DXNew= 5.0454D-01 1.3199D-02 Trust test= 9.81D-01 RLast= 4.40D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.05371 0.05371 0.05371 0.05371 Eigenvalues --- 0.12075 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29884 0.34565 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.17728118D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99413 0.00587 Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.82D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88893 0.00000 0.00002 -0.00001 0.00001 2.88894 R2 2.06487 0.00000 -0.00000 0.00001 0.00001 2.06488 R3 2.06487 0.00000 -0.00000 0.00001 0.00001 2.06488 R4 2.06487 0.00000 -0.00000 0.00001 0.00001 2.06488 R5 2.06487 0.00000 -0.00000 0.00001 0.00001 2.06488 R6 2.06487 0.00000 -0.00000 0.00001 0.00001 2.06488 R7 2.06487 0.00000 -0.00000 0.00001 0.00001 2.06488 A1 1.94351 -0.00000 -0.00000 -0.00001 -0.00001 1.94350 A2 1.94351 -0.00000 -0.00000 -0.00001 -0.00001 1.94350 A3 1.94351 -0.00000 -0.00000 -0.00001 -0.00001 1.94350 A4 1.87664 0.00000 0.00000 0.00001 0.00002 1.87665 A5 1.87664 0.00000 0.00000 0.00001 0.00002 1.87665 A6 1.87664 0.00000 0.00000 0.00001 0.00002 1.87665 A7 1.94351 -0.00000 -0.00000 -0.00001 -0.00001 1.94350 A8 1.94351 -0.00000 -0.00000 -0.00001 -0.00001 1.94350 A9 1.94351 -0.00000 -0.00000 -0.00001 -0.00001 1.94350 A10 1.87664 0.00000 0.00000 0.00001 0.00002 1.87665 A11 1.87664 0.00000 0.00000 0.00001 0.00002 1.87665 A12 1.87664 0.00000 0.00000 0.00001 0.00002 1.87665 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 -0.00000 -0.00000 -1.04720 D3 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 -0.00000 -0.00000 -1.04720 D5 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 -0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-2.671313D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5288 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3551 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3551 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.3551 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.5234 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5234 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.5234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3551 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3551 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.3551 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.5234 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5234 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5234 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -60.0 -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 0.005623 2 6 0 0.000000 -0.000000 1.534377 3 1 0 1.017659 0.000000 1.932274 4 1 0 -0.508830 0.881319 1.932274 5 1 0 -0.508830 -0.881319 1.932274 6 1 0 -1.017659 -0.000000 -0.392274 7 1 0 0.508830 0.881319 -0.392274 8 1 0 0.508830 -0.881319 -0.392274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528755 0.000000 3 H 2.178902 1.092681 0.000000 4 H 2.178902 1.092681 1.762637 0.000000 5 H 2.178902 1.092681 1.762637 1.762637 0.000000 6 H 1.092681 2.178902 3.089667 2.537548 2.537548 7 H 1.092681 2.178902 2.537548 2.537548 3.089667 8 H 1.092681 2.178902 2.537548 3.089667 2.537548 6 7 8 6 H 0.000000 7 H 1.762637 0.000000 8 H 1.762637 1.762637 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764377 2 6 0 -0.000000 -0.000000 -0.764377 3 1 0 0.000000 -1.017659 -1.162274 4 1 0 -0.881319 0.508830 -1.162274 5 1 0 0.881319 0.508830 -1.162274 6 1 0 0.000000 1.017659 1.162274 7 1 0 -0.881319 -0.508830 1.162274 8 1 0 0.881319 -0.508830 1.162274 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7004948 19.9577412 19.9577412 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A2U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.15776 -10.15753 -0.75454 -0.61792 -0.43691 Alpha occ. eigenvalues -- -0.43691 -0.37129 -0.34599 -0.34599 Alpha virt. eigenvalues -- 0.00959 0.02942 0.04863 0.04863 0.07941 Alpha virt. eigenvalues -- 0.08471 0.08471 0.13470 0.14783 0.14783 Alpha virt. eigenvalues -- 0.17107 0.17107 0.22064 0.23879 0.25494 Alpha virt. eigenvalues -- 0.39177 0.39177 0.44728 0.44728 0.44749 Alpha virt. eigenvalues -- 0.53516 0.57110 0.57110 0.57504 0.57504 Alpha virt. eigenvalues -- 0.64450 0.66103 0.66103 0.71474 0.79406 Alpha virt. eigenvalues -- 0.89469 0.90916 0.90916 1.04053 1.04053 Alpha virt. eigenvalues -- 1.18457 1.18457 1.24508 1.27011 1.46375 Alpha virt. eigenvalues -- 1.47064 1.70760 1.70760 1.72283 1.72283 Alpha virt. eigenvalues -- 1.83305 1.95536 2.11348 2.11348 2.21503 Alpha virt. eigenvalues -- 2.21503 2.31106 2.35639 2.36669 2.36669 Alpha virt. eigenvalues -- 2.44656 2.44656 2.64239 2.64239 2.69573 Alpha virt. eigenvalues -- 2.69573 2.77560 2.77808 3.14777 3.19549 Alpha virt. eigenvalues -- 3.19549 3.23735 3.23735 3.31735 3.36338 Alpha virt. eigenvalues -- 3.36338 3.46344 3.46344 3.55618 4.21571 Alpha virt. eigenvalues -- 4.21571 4.24171 4.24171 4.46022 23.91552 Alpha virt. eigenvalues -- 24.03664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.966786 0.229379 -0.042592 -0.042592 -0.042592 0.417856 2 C 0.229379 4.966786 0.417856 0.417856 0.417856 -0.042592 3 H -0.042592 0.417856 0.588212 -0.033216 -0.033216 0.008095 4 H -0.042592 0.417856 -0.033216 0.588212 -0.033216 -0.006228 5 H -0.042592 0.417856 -0.033216 -0.033216 0.588212 -0.006228 6 H 0.417856 -0.042592 0.008095 -0.006228 -0.006228 0.588212 7 H 0.417856 -0.042592 -0.006228 -0.006228 0.008095 -0.033216 8 H 0.417856 -0.042592 -0.006228 0.008095 -0.006228 -0.033216 7 8 1 C 0.417856 0.417856 2 C -0.042592 -0.042592 3 H -0.006228 -0.006228 4 H -0.006228 0.008095 5 H 0.008095 -0.006228 6 H -0.033216 -0.033216 7 H 0.588212 -0.033216 8 H -0.033216 0.588212 Mulliken charges: 1 1 C -0.321955 2 C -0.321955 3 H 0.107318 4 H 0.107318 5 H 0.107318 6 H 0.107318 7 H 0.107318 8 H 0.107318 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): = 110.2431 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= -15.0409 YY= -15.0409 ZZ= -15.7450 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2347 YY= 0.2347 ZZ= -0.4694 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= -30.8943 YYYY= -30.8943 ZZZZ= -97.7513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.3808 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -10.2981 XXZZ= -20.3422 YYZZ= -20.3422 XXYZ= -1.3808 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.220537787437D+01 E-N=-2.686611039989D+02 KE= 7.941512451586D+01 Symmetry AG KE= 3.913299098069D+01 Symmetry BG KE= 2.112696549373D+00 Symmetry AU KE= 1.838511949185D+00 Symmetry BU KE= 3.633092503661D+01 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,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.52875485 B2=1.09268085 B3=1.09268085 B4=1.09268085 B5=1.09268085 B6=1.09268085 B7=1.09268085 A1=111.35508885 A2=111.35508885 A3=111.35508885 A4=111.35508885 A5=111.35508885 A6=111.35508885 D1=120. D2=-120. D3=180. D4=-60. D5=60. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6\ESSELMAN\05-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6 staggered-ethane D3h\\0,1\ C,0.,0.,0.0056225747\C,0.,0.,1.5343774253\H,1.0176590623,0.,1.93227373 27\H,-0.5088295311,0.8813186003,1.9322737327\H,-0.5088295311,-0.881318 6003,1.9322737327\H,-1.0176590623,0.,-0.3922737327\H,0.5088295311,0.88 13186003,-0.3922737327\H,0.5088295311,-0.8813186003,-0.3922737327\\Ver sion=ES64L-G16RevC.01\State=1-A1G\HF=-79.8583737\RMSD=1.590e-09\RMSF=2 .020e-06\Dipole=0.,0.,0.\Quadrupole=0.1745028,0.1745028,-0.3490056,0., 0.,0.\PG=D03D [C3(C1.C1),3SGD(H2)]\\@ The archive entry for this job was punched. UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 41.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:51:10 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-1704971/385418/Gau-12467.chk" ------------------------- C2H6 staggered-ethane D3h ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0056225747 C,0,0.,0.,1.5343774253 H,0,1.0176590623,0.,1.9322737327 H,0,-0.5088295311,0.8813186003,1.9322737327 H,0,-0.5088295311,-0.8813186003,1.9322737327 H,0,-1.0176590623,0.,-0.3922737327 H,0,0.5088295311,0.8813186003,-0.3922737327 H,0,0.5088295311,-0.8813186003,-0.3922737327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5288 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0927 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3551 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.3551 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.3551 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.5234 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.5234 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.5234 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3551 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.3551 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.3551 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.5234 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.5234 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.5234 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -60.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 60.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 60.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -60.0 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 0.005623 2 6 0 0.000000 -0.000000 1.534377 3 1 0 1.017659 0.000000 1.932274 4 1 0 -0.508830 0.881319 1.932274 5 1 0 -0.508830 -0.881319 1.932274 6 1 0 -1.017659 -0.000000 -0.392274 7 1 0 0.508830 0.881319 -0.392274 8 1 0 0.508830 -0.881319 -0.392274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528755 0.000000 3 H 2.178902 1.092681 0.000000 4 H 2.178902 1.092681 1.762637 0.000000 5 H 2.178902 1.092681 1.762637 1.762637 0.000000 6 H 1.092681 2.178902 3.089667 2.537548 2.537548 7 H 1.092681 2.178902 2.537548 2.537548 3.089667 8 H 1.092681 2.178902 2.537548 3.089667 2.537548 6 7 8 6 H 0.000000 7 H 1.762637 0.000000 8 H 1.762637 1.762637 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764377 2 6 0 -0.000000 -0.000000 -0.764377 3 1 0 0.000000 -1.017659 -1.162274 4 1 0 -0.881319 0.508830 -1.162274 5 1 0 0.881319 0.508830 -1.162274 6 1 0 0.000000 1.017659 1.162274 7 1 0 -0.881319 -0.508830 1.162274 8 1 0 0.881319 -0.508830 1.162274 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7004948 19.9577412 19.9577412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of BU symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2053778744 Hartrees. NAtoms= 8 NActive= 8 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= 90 RedAO= T EigKep= 1.76D-04 NBF= 30 15 15 30 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 30 15 15 30 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385418/Gau-12467.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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A2U) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=23092514. 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) = -79.8583737057 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 90 NOA= 9 NOB= 9 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.32401452D+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=23044141. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.10D-15 1.11D-08 XBig12= 1.50D+01 1.91D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.10D-15 1.11D-08 XBig12= 9.76D-01 3.80D-01. 9 vectors produced by pass 2 Test12= 8.10D-15 1.11D-08 XBig12= 1.84D-02 3.72D-02. 9 vectors produced by pass 3 Test12= 8.10D-15 1.11D-08 XBig12= 4.49D-04 6.51D-03. 9 vectors produced by pass 4 Test12= 8.10D-15 1.11D-08 XBig12= 1.70D-06 3.48D-04. 8 vectors produced by pass 5 Test12= 8.10D-15 1.11D-08 XBig12= 4.54D-09 1.62D-05. 5 vectors produced by pass 6 Test12= 8.10D-15 1.11D-08 XBig12= 6.95D-12 8.60D-07. 2 vectors produced by pass 7 Test12= 8.10D-15 1.11D-08 XBig12= 1.73D-14 5.57D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 60 with 9 vectors. Isotropic polarizability for W= 0.000000 26.82 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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (EG) (EG) (EU) (EU) (A1G) (A2U) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) (EG) (EG) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A2U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.15776 -10.15753 -0.75454 -0.61792 -0.43691 Alpha occ. eigenvalues -- -0.43691 -0.37129 -0.34599 -0.34599 Alpha virt. eigenvalues -- 0.00959 0.02942 0.04863 0.04863 0.07941 Alpha virt. eigenvalues -- 0.08471 0.08471 0.13470 0.14783 0.14783 Alpha virt. eigenvalues -- 0.17107 0.17107 0.22064 0.23879 0.25494 Alpha virt. eigenvalues -- 0.39177 0.39177 0.44728 0.44728 0.44749 Alpha virt. eigenvalues -- 0.53516 0.57110 0.57110 0.57504 0.57504 Alpha virt. eigenvalues -- 0.64450 0.66103 0.66103 0.71474 0.79406 Alpha virt. eigenvalues -- 0.89469 0.90916 0.90916 1.04053 1.04053 Alpha virt. eigenvalues -- 1.18457 1.18457 1.24508 1.27011 1.46375 Alpha virt. eigenvalues -- 1.47064 1.70760 1.70760 1.72283 1.72283 Alpha virt. eigenvalues -- 1.83305 1.95536 2.11348 2.11348 2.21503 Alpha virt. eigenvalues -- 2.21503 2.31106 2.35639 2.36669 2.36669 Alpha virt. eigenvalues -- 2.44656 2.44656 2.64239 2.64239 2.69573 Alpha virt. eigenvalues -- 2.69573 2.77560 2.77808 3.14777 3.19549 Alpha virt. eigenvalues -- 3.19549 3.23735 3.23735 3.31735 3.36338 Alpha virt. eigenvalues -- 3.36338 3.46344 3.46344 3.55618 4.21571 Alpha virt. eigenvalues -- 4.21571 4.24171 4.24171 4.46022 23.91552 Alpha virt. eigenvalues -- 24.03664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.966786 0.229379 -0.042592 -0.042592 -0.042592 0.417856 2 C 0.229379 4.966786 0.417856 0.417856 0.417856 -0.042592 3 H -0.042592 0.417856 0.588212 -0.033216 -0.033216 0.008095 4 H -0.042592 0.417856 -0.033216 0.588212 -0.033216 -0.006228 5 H -0.042592 0.417856 -0.033216 -0.033216 0.588212 -0.006228 6 H 0.417856 -0.042592 0.008095 -0.006228 -0.006228 0.588212 7 H 0.417856 -0.042592 -0.006228 -0.006228 0.008095 -0.033216 8 H 0.417856 -0.042592 -0.006228 0.008095 -0.006228 -0.033216 7 8 1 C 0.417856 0.417856 2 C -0.042592 -0.042592 3 H -0.006228 -0.006228 4 H -0.006228 0.008095 5 H 0.008095 -0.006228 6 H -0.033216 -0.033216 7 H 0.588212 -0.033216 8 H -0.033216 0.588212 Mulliken charges: 1 1 C -0.321955 2 C -0.321955 3 H 0.107318 4 H 0.107318 5 H 0.107318 6 H 0.107318 7 H 0.107318 8 H 0.107318 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 0.086925 2 C 0.086925 3 H -0.028975 4 H -0.028975 5 H -0.028975 6 H -0.028975 7 H -0.028975 8 H -0.028975 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): = 110.2431 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= -15.0409 YY= -15.0409 ZZ= -15.7450 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2347 YY= 0.2347 ZZ= -0.4694 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= -30.8943 YYYY= -30.8943 ZZZZ= -97.7513 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.3808 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.2981 XXZZ= -20.3422 YYZZ= -20.3422 XXYZ= -1.3808 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.220537787437D+01 E-N=-2.686611038455D+02 KE= 7.941512446103D+01 Symmetry AG KE= 3.913299096264D+01 Symmetry BG KE= 2.112696538190D+00 Symmetry AU KE= 1.838511938269D+00 Symmetry BU KE= 3.633092502194D+01 Exact polarizability: 25.810 -0.000 25.809 0.000 -0.000 28.843 Approx polarizability: 34.460 -0.000 34.460 0.000 0.000 34.066 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 --- -2.6886 -2.6873 -0.0010 -0.0009 -0.0008 2.4441 Low frequencies --- 305.4179 827.2939 827.2940 Diagonal vibrational polarizability: 0.4657840 0.4657834 0.2063952 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 A1U EU EU Frequencies -- 305.4179 827.2939 827.2940 Red. masses -- 1.0078 1.0582 1.0582 Frc consts -- 0.0554 0.4267 0.4267 IR Inten -- 0.0000 3.8299 3.8298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.05 0.00 -0.05 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.05 0.00 -0.05 -0.00 0.00 3 1 0.41 0.00 -0.00 0.00 -0.16 0.51 0.22 0.00 -0.00 4 1 -0.20 -0.35 0.00 -0.03 -0.21 -0.25 0.17 0.03 -0.44 5 1 -0.20 0.35 -0.00 0.03 -0.21 -0.25 0.17 -0.03 0.44 6 1 0.41 0.00 -0.00 0.00 -0.16 0.51 0.22 0.00 -0.00 7 1 -0.20 0.35 -0.00 0.03 -0.21 -0.25 0.17 -0.03 0.44 8 1 -0.20 -0.35 0.00 -0.03 -0.21 -0.25 0.17 0.03 -0.44 4 5 6 A1G EG EG Frequencies -- 992.8975 1221.4779 1221.4782 Red. masses -- 3.3792 1.4694 1.4694 Frc consts -- 1.9628 1.2917 1.2917 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 0.33 0.14 -0.00 -0.00 0.00 0.14 0.00 2 6 0.00 0.00 -0.33 -0.14 0.00 0.00 -0.00 -0.14 -0.00 3 1 0.00 0.01 -0.36 0.26 -0.00 0.00 0.00 0.06 -0.50 4 1 0.01 -0.01 -0.36 0.11 0.09 -0.43 0.09 0.21 0.25 5 1 -0.01 -0.01 -0.36 0.11 -0.09 0.43 -0.09 0.21 0.25 6 1 0.00 -0.01 0.36 -0.26 0.00 -0.00 -0.00 -0.06 0.50 7 1 0.01 0.01 0.36 -0.11 0.09 -0.43 0.09 -0.21 -0.25 8 1 -0.01 0.01 0.36 -0.11 -0.09 0.43 -0.09 -0.21 -0.25 7 8 9 A2U A1G EG Frequencies -- 1412.0250 1422.9051 1503.0949 Red. masses -- 1.1983 1.2401 1.0179 Frc consts -- 1.4077 1.4793 1.3550 IR Inten -- 1.6243 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 0.00 0.00 0.10 0.02 -0.00 0.00 2 6 -0.00 0.00 -0.09 -0.00 -0.00 -0.10 -0.02 0.00 -0.00 3 1 0.00 -0.17 0.37 0.00 -0.17 0.37 0.48 0.00 -0.00 4 1 -0.14 0.08 0.37 -0.15 0.09 0.37 0.03 0.26 0.25 5 1 0.14 0.08 0.37 0.15 0.09 0.37 0.03 -0.26 -0.25 6 1 0.00 -0.17 0.37 -0.00 0.17 -0.37 -0.48 -0.00 0.00 7 1 0.14 0.08 0.37 -0.15 -0.09 -0.37 -0.03 0.26 0.25 8 1 -0.14 0.08 0.37 0.15 -0.09 -0.37 -0.03 -0.26 -0.25 10 11 12 EG EU EU Frequencies -- 1503.0950 1505.6121 1505.6124 Red. masses -- 1.0179 1.0618 1.0618 Frc consts -- 1.3550 1.4181 1.4181 IR Inten -- 0.0000 10.8706 10.8707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.05 0.00 0.00 -0.00 -0.05 -0.00 2 6 -0.00 -0.02 0.00 -0.05 0.00 0.00 -0.00 -0.05 -0.00 3 1 0.00 -0.12 0.29 0.52 0.00 -0.00 0.00 -0.12 0.23 4 1 0.26 0.33 -0.15 0.04 0.28 0.20 0.28 0.36 -0.11 5 1 -0.26 0.33 -0.15 0.04 -0.28 -0.20 -0.28 0.36 -0.11 6 1 -0.00 0.12 -0.29 0.52 0.00 -0.00 0.00 -0.12 0.23 7 1 0.26 -0.33 0.15 0.04 -0.28 -0.20 -0.28 0.36 -0.11 8 1 -0.26 -0.33 0.15 0.04 0.28 0.20 0.28 0.36 -0.11 13 14 15 A1G A2U EG Frequencies -- 3024.0050 3025.0887 3067.5677 Red. masses -- 1.0357 1.0341 1.1012 Frc consts -- 5.5803 5.5754 6.1051 IR Inten -- 0.0000 62.7298 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.00 -0.00 -0.03 0.00 0.07 -0.00 2 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.03 -0.00 -0.07 0.00 3 1 -0.00 0.38 0.14 -0.00 0.38 0.14 -0.00 0.54 0.20 4 1 0.33 -0.19 0.14 0.33 -0.19 0.14 -0.24 0.12 -0.10 5 1 -0.33 -0.19 0.14 -0.33 -0.19 0.14 0.24 0.12 -0.10 6 1 -0.00 -0.38 -0.14 0.00 0.38 0.14 0.00 -0.54 -0.20 7 1 0.33 0.19 -0.14 -0.33 -0.19 0.14 -0.24 -0.12 0.10 8 1 -0.33 0.19 -0.14 0.33 -0.19 0.14 0.24 -0.12 0.10 16 17 18 EG EU EU Frequencies -- 3067.5678 3092.8596 3092.8597 Red. masses -- 1.1012 1.1025 1.1025 Frc consts -- 6.1051 6.2140 6.2140 IR Inten -- 0.0000 66.1661 66.1651 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 0.00 -0.07 -0.00 -0.00 0.00 -0.07 0.00 2 6 -0.07 0.00 0.00 -0.07 -0.00 0.00 0.00 -0.07 0.00 3 1 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.54 0.21 4 1 0.40 -0.24 0.18 0.40 -0.24 0.18 -0.24 0.12 -0.10 5 1 0.40 0.24 -0.18 0.40 0.24 -0.18 0.24 0.12 -0.10 6 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.54 0.21 7 1 -0.40 -0.24 0.18 0.40 0.24 -0.18 0.24 0.12 -0.10 8 1 -0.40 0.24 -0.18 0.40 -0.24 0.18 -0.24 0.12 -0.10 ------------------- - 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 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.363447 90.428129 90.428129 X -0.000000 -0.620190 0.784452 Y 0.000000 0.784452 0.620190 Z 1.000000 -0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.87301 0.95782 0.95782 Rotational constants (GHZ): 80.70049 19.95774 19.95774 Zero-point vibrational energy 195099.9 (Joules/Mol) 46.62999 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 439.43 1190.29 1190.29 1428.56 1757.43 (Kelvin) 1757.43 2031.59 2047.24 2162.62 2162.62 2166.24 2166.24 4350.87 4352.43 4413.55 4413.55 4449.94 4449.94 Zero-point correction= 0.074310 (Hartree/Particle) Thermal correction to Energy= 0.077799 Thermal correction to Enthalpy= 0.078743 Thermal correction to Gibbs Free Energy= 0.052884 Sum of electronic and zero-point Energies= -79.784064 Sum of electronic and thermal Energies= -79.780575 Sum of electronic and thermal Enthalpies= -79.779630 Sum of electronic and thermal Free Energies= -79.805490 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.820 10.102 54.426 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.281 Vibrational 47.042 4.140 2.011 Vibration 1 0.696 1.663 1.387 Q Log10(Q) Ln(Q) Total Bot 0.473392D-24 -24.324779 -56.009874 Total V=0 0.716544D+10 9.855243 22.692535 Vib (Bot) 0.906357D-34 -34.042701 -78.386215 Vib (Bot) 1 0.620765D+00 -0.207073 -0.476803 Vib (V=0) 0.137190D+01 0.137321 0.316193 Vib (V=0) 1 0.129709D+01 0.112969 0.260121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647373D+07 6.811154 15.683263 Rotational 0.806803D+03 2.906767 6.693079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 -0.000002505 2 6 0.000000000 -0.000000000 0.000002505 3 1 0.000003686 0.000000000 -0.000000795 4 1 -0.000001843 0.000003192 -0.000000795 5 1 -0.000001843 -0.000003192 -0.000000795 6 1 -0.000003686 0.000000000 0.000000795 7 1 0.000001843 0.000003192 0.000000795 8 1 0.000001843 -0.000003192 0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003686 RMS 0.000002019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003143 RMS 0.000001993 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 --- 0.00219 0.04464 0.04464 0.04654 0.04654 Eigenvalues --- 0.11785 0.12273 0.12273 0.12404 0.17583 Eigenvalues --- 0.17583 0.29719 0.32856 0.32856 0.33122 Eigenvalues --- 0.33122 0.34078 0.34321 Angle between quadratic step and forces= 27.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.59D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88893 0.00000 0.00000 0.00001 0.00001 2.88894 R2 2.06487 0.00000 0.00000 0.00001 0.00001 2.06488 R3 2.06487 0.00000 0.00000 0.00001 0.00001 2.06488 R4 2.06487 0.00000 0.00000 0.00001 0.00001 2.06488 R5 2.06487 0.00000 0.00000 0.00001 0.00001 2.06488 R6 2.06487 0.00000 0.00000 0.00001 0.00001 2.06488 R7 2.06487 0.00000 0.00000 0.00001 0.00001 2.06488 A1 1.94351 -0.00000 0.00000 -0.00002 -0.00002 1.94350 A2 1.94351 -0.00000 0.00000 -0.00002 -0.00002 1.94350 A3 1.94351 -0.00000 0.00000 -0.00002 -0.00002 1.94350 A4 1.87664 0.00000 0.00000 0.00002 0.00002 1.87665 A5 1.87664 0.00000 0.00000 0.00002 0.00002 1.87665 A6 1.87664 0.00000 0.00000 0.00002 0.00002 1.87665 A7 1.94351 -0.00000 0.00000 -0.00002 -0.00002 1.94350 A8 1.94351 -0.00000 0.00000 -0.00002 -0.00002 1.94350 A9 1.94351 -0.00000 0.00000 -0.00002 -0.00002 1.94350 A10 1.87664 0.00000 0.00000 0.00002 0.00002 1.87665 A11 1.87664 0.00000 0.00000 0.00002 0.00002 1.87665 A12 1.87664 0.00000 0.00000 0.00002 0.00002 1.87665 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 -0.00000 0.00000 1.04720 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-2.736709D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5288 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3551 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3551 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.3551 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.5234 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.5234 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.5234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3551 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3551 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.3551 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.5234 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5234 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5234 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -60.0 -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 0.268205D+02 0.397439D+01 0.442210D+01 aniso 0.303311D+01 0.449460D+00 0.500092D+00 xx 0.258094D+02 0.382455D+01 0.425539D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.258096D+02 0.382459D+01 0.425543D+01 zx -0.625085D-04 -0.926280D-05 -0.103063D-04 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.288426D+02 0.427403D+01 0.475550D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6\ESSELMAN\05-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C2H6 staggered-ethane D3h\\0,1\C,0.,0.,0.0056225747\C,0.,0. ,1.5343774253\H,1.0176590623,0.,1.9322737327\H,-0.5088295311,0.8813186 003,1.9322737327\H,-0.5088295311,-0.8813186003,1.9322737327\H,-1.01765 90623,0.,-0.3922737327\H,0.5088295311,0.8813186003,-0.3922737327\H,0.5 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THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 1 minutes 17.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:51:16 2026.