Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/387996/Gau-1305643.inp" -scrdir="/scratch/webmo-1704971/387996/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1305644. 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 20-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 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=-5,124=41/1,2,3; 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=-5,124=41/1,2,3; 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; -------------- Ne2 neon dimer -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ne Ne 1 B1 Variables: B1 2.87321 Add virtual bond connecting atoms Ne2 and Ne1 Dist= 5.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8732 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= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 0.000000 2 10 0 0.000000 0.000000 2.873208 --------------------------------------------------------------------- Stoichiometry Ne2 Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 1.436604 2 10 0 0.000000 0.000000 -1.436604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.1241706 6.1241706 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.4176436555 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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. Nuclear repulsion after empirical dispersion term = 18.4174744397 Hartrees. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 5.42D-02 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 ExpMin= 1.30D-01 ExpMax= 1.40D+04 ExpMxC= 2.12D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -257.920977590 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -30.97156 -30.97156 -1.46188 -1.46061 -0.58267 Alpha occ. eigenvalues -- -0.57739 -0.57739 -0.57541 -0.57541 -0.57016 Alpha virt. eigenvalues -- 0.11316 0.16911 0.20313 0.20313 0.24731 Alpha virt. eigenvalues -- 0.27604 0.27604 0.41471 1.48707 1.48707 Alpha virt. eigenvalues -- 1.49583 1.51229 1.51229 1.56400 1.87365 Alpha virt. eigenvalues -- 1.92568 2.57227 2.57227 2.57228 2.57228 Alpha virt. eigenvalues -- 2.57330 2.57330 2.57392 2.57392 2.57827 Alpha virt. eigenvalues -- 2.61104 7.64224 7.64224 7.66227 7.66227 Alpha virt. eigenvalues -- 7.66617 7.69714 11.78611 11.78611 11.78611 Alpha virt. eigenvalues -- 11.78611 11.78659 11.78659 11.78684 11.78684 Alpha virt. eigenvalues -- 11.78881 11.80125 84.71532 84.73368 Condensed to atoms (all electrons): 1 2 1 Ne 9.995056 0.004944 2 Ne 0.004944 9.995056 Mulliken charges: 1 1 Ne -0.000000 2 Ne -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ne -0.000000 2 Ne -0.000000 Electronic spatial extent (au): = 166.8333 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= -8.7187 YY= -8.7187 ZZ= -8.6989 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0066 YY= -0.0066 ZZ= 0.0132 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= -4.5416 YYYY= -4.5416 ZZZZ= -112.3405 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5139 XXZZ= -19.5005 YYZZ= -19.5005 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.841747443971D+01 E-N=-6.588994017059D+02 KE= 2.573179365840D+02 Symmetry AG KE= 1.112581108745D+02 Symmetry B1G KE= 8.524516087820D-39 Symmetry B2G KE= 8.637224393351D+00 Symmetry B3G KE= 8.637224393351D+00 Symmetry AU KE= 7.932487900814D-39 Symmetry B1U KE= 1.116578915449D+02 Symmetry B2U KE= 8.563742688929D+00 Symmetry B3U KE= 8.563742688929D+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 10 0.000000000 0.000000000 -0.000269972 2 10 -0.000000000 -0.000000000 0.000269972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269972 RMS 0.000155868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269972 RMS 0.000269972 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.02114 ITU= 0 Eigenvalues --- 0.02114 RFO step: Lambda=-3.44635088D-06 EMin= 2.11449582D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00902664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42958 0.00027 0.00000 0.01277 0.01277 5.44234 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000270 0.000300 YES Maximum Displacement 0.006383 0.001800 NO RMS Displacement 0.009027 0.001200 NO Predicted change in Energy=-1.723456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.003378 2 10 0 0.000000 0.000000 2.876586 --------------------------------------------------------------------- Stoichiometry Ne2 Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 1.439982 2 10 0 0.000000 0.000000 -1.439982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.0954745 6.0954745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 18.3744431138 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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. Nuclear repulsion after empirical dispersion term = 18.3742748490 Hartrees. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 5.44D-02 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387996/Gau-1305644.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -257.920980942 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0023 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 10 0.000000000 0.000000000 -0.000255381 2 10 -0.000000000 -0.000000000 0.000255381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255381 RMS 0.000147445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000255381 RMS 0.000255381 Search for a local minimum. Step number 2 out of a maximum of 20 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 DE= -3.35D-06 DEPred=-1.72D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.0454D-01 3.8297D-02 Trust test= 1.95D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.00114 ITU= 1 0 Eigenvalues --- 0.00114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.44666510D-05. Use linear search instead of GDIIS. Linear search step of 0.870 exceeds DXMaxT= 0.300 scaled by 0.690 RFO step: Lambda= 0.00000000D+00 EMin= 1.14295680D-03 Quartic linear search produced a step of 47.00135. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.44234 0.00026 0.60000 0.00000 0.60000 6.04234 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000255 0.000300 YES Maximum Displacement 0.300000 0.001800 NO RMS Displacement 0.424264 0.001200 NO Predicted change in Energy=-5.250340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.162131 2 10 0 0.000000 0.000000 3.035339 --------------------------------------------------------------------- Stoichiometry Ne2 Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 1.598735 2 10 0 0.000000 0.000000 -1.598735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.9450259 4.9450259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.5498747239 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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. Nuclear repulsion after empirical dispersion term = 16.5497520136 Hartrees. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 6.16D-02 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387996/Gau-1305644.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) ExpMin= 1.30D-01 ExpMax= 1.40D+04 ExpMxC= 2.12D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -257.921013844 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0023 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 10 0.000000000 0.000000000 0.000071995 2 10 -0.000000000 -0.000000000 -0.000071995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071995 RMS 0.000041566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071995 RMS 0.000071995 Search for a local minimum. Step number 3 out of a maximum of 20 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 2 3 DE= -3.29D-05 DEPred=-5.25D-05 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 5.0454D-01 1.8000D+00 Trust test= 6.27D-01 RLast= 6.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.00055 ITU= 1 1 Eigenvalues --- 0.00055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.33970930D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78009 0.21991 Iteration 1 RMS(Cart)= 0.09330167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.04D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.04234 -0.00007 -0.13195 0.00000 -0.13195 5.91039 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.065974 0.001800 NO RMS Displacement 0.093302 0.001200 NO Predicted change in Energy=-4.749790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.127219 2 10 0 0.000000 0.000000 3.000427 --------------------------------------------------------------------- Stoichiometry Ne2 Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 1.563823 2 10 0 0.000000 0.000000 -1.563823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.1682841 5.1682841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 16.9193477728 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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. Nuclear repulsion after empirical dispersion term = 16.9192151820 Hartrees. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 6.01D-02 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387996/Gau-1305644.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTU) (DLTG) (DLTU) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU) (DLTG) (DLTU) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) ExpMin= 1.30D-01 ExpMax= 1.40D+04 ExpMxC= 2.12D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -257.921021296 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0023 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 10 0.000000000 0.000000000 0.000038198 2 10 -0.000000000 -0.000000000 -0.000038198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038198 RMS 0.000022053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038198 RMS 0.000038198 Search for a local minimum. Step number 4 out of a maximum of 20 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 3 4 DE= -7.45D-06 DEPred=-4.75D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.4853D-01 3.9585D-01 Trust test= 1.57D+00 RLast= 1.32D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.00026 ITU= 1 1 Eigenvalues --- 0.00026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.57505571D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13021 -1.13021 Iteration 1 RMS(Cart)= 0.10545053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.57D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.91039 -0.00004 -0.14913 0.00000 -0.14913 5.76126 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.074565 0.001800 NO RMS Displacement 0.105451 0.001200 NO Predicted change in Energy=-2.848201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.087761 2 10 0 0.000000 0.000000 2.960969 --------------------------------------------------------------------- Stoichiometry Ne2 Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 1.524365 2 10 0 0.000000 0.000000 -1.524365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.4393078 5.4393078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.3573029259 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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. Nuclear repulsion after empirical dispersion term = 17.3571589510 Hartrees. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 5.84D-02 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387996/Gau-1305644.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTU) (DLTG) (DLTU) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTU) (DLTG) (DLTU) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) ExpMin= 1.30D-01 ExpMax= 1.40D+04 ExpMxC= 2.12D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -257.921022773 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0023 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 10 0.000000000 0.000000000 -0.000025842 2 10 -0.000000000 -0.000000000 0.000025842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025842 RMS 0.000014920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025842 RMS 0.000025842 Search for a local minimum. Step number 5 out of a maximum of 20 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 4 5 DE= -1.48D-06 DEPred=-2.85D-06 R= 5.19D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4739D-01 Trust test= 5.19D-01 RLast= 1.49D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.00043 ITU= 1 1 Eigenvalues --- 0.00043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.54950655D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59647 0.40353 Iteration 1 RMS(Cart)= 0.04255224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.76126 0.00003 0.06018 -0.00000 0.06018 5.82144 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.030089 0.001800 NO RMS Displacement 0.042552 0.001200 NO Predicted change in Energy=-7.775489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.103683 2 10 0 0.000000 0.000000 2.976891 --------------------------------------------------------------------- Stoichiometry Ne2 Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 1.540287 2 10 0 0.000000 0.000000 -1.540287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.3274336 5.3274336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.1778753995 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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. Nuclear repulsion after empirical dispersion term = 17.1777360357 Hartrees. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 5.91D-02 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387996/Gau-1305644.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) ExpMin= 1.30D-01 ExpMax= 1.40D+04 ExpMxC= 2.12D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -257.921023340 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0023 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 10 0.000000000 0.000000000 0.000005584 2 10 -0.000000000 -0.000000000 -0.000005584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005584 RMS 0.000003224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005584 RMS 0.000005584 Search for a local minimum. Step number 6 out of a maximum of 20 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 5 6 DE= -5.67D-07 DEPred=-7.78D-07 R= 7.29D-01 Trust test= 7.29D-01 RLast= 6.02D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.00052 ITU= 0 1 Eigenvalues --- 0.00052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-5.97081972D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82230 0.17770 Iteration 1 RMS(Cart)= 0.00756139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.27D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.82144 -0.00001 -0.01069 0.00000 -0.01069 5.81075 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005347 0.001800 NO RMS Displacement 0.007561 0.001200 NO Predicted change in Energy=-2.985751D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.100854 2 10 0 0.000000 0.000000 2.974062 --------------------------------------------------------------------- Stoichiometry Ne2 Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 1.537458 2 10 0 0.000000 0.000000 -1.537458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.3470596 5.3470596 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.2094875310 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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. Nuclear repulsion after empirical dispersion term = 17.2093473490 Hartrees. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 5.89D-02 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387996/Gau-1305644.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -257.921023373 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0023 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 10 0.000000000 0.000000000 0.000000628 2 10 -0.000000000 -0.000000000 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000628 RMS 0.000000362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000628 RMS 0.000000628 Search for a local minimum. Step number 7 out of a maximum of 20 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 6 7 DE= -3.35D-08 DEPred=-2.99D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.07D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.00046 ITU= 0 0 Eigenvalues --- 0.00046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-8.50454119D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.12667 -0.12667 Iteration 1 RMS(Cart)= 0.00095782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.15D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.81075 -0.00000 -0.00135 -0.00000 -0.00135 5.80939 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-4.252278D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 -0.100854 2 10 0 0.000000 0.000000 2.974062 --------------------------------------------------------------------- Stoichiometry Ne2 Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 1.537458 2 10 0 0.000000 0.000000 -1.537458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.3470596 5.3470596 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -30.97172 -30.97172 -1.46166 -1.46103 -0.58058 Alpha occ. eigenvalues -- -0.57710 -0.57710 -0.57592 -0.57592 -0.57247 Alpha virt. eigenvalues -- 0.11006 0.16689 0.20513 0.20513 0.23503 Alpha virt. eigenvalues -- 0.27041 0.27041 0.40284 1.48337 1.48337 Alpha virt. eigenvalues -- 1.49313 1.51367 1.51367 1.56739 1.85482 Alpha virt. eigenvalues -- 1.93349 2.57219 2.57219 2.57220 2.57220 Alpha virt. eigenvalues -- 2.57273 2.57273 2.57296 2.57296 2.57699 Alpha virt. eigenvalues -- 2.59541 7.63986 7.63986 7.65965 7.66243 Alpha virt. eigenvalues -- 7.66243 7.70073 11.78598 11.78598 11.78598 Alpha virt. eigenvalues -- 11.78598 11.78622 11.78622 11.78631 11.78631 Alpha virt. eigenvalues -- 11.78801 11.79447 84.71218 84.73309 Condensed to atoms (all electrons): 1 2 1 Ne 9.995997 0.004003 2 Ne 0.004003 9.995997 Mulliken charges: 1 1 Ne -0.000000 2 Ne -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ne -0.000000 2 Ne -0.000000 Electronic spatial extent (au): = 188.2535 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= -8.7197 YY= -8.7197 ZZ= -8.6940 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0086 YY= -0.0086 ZZ= 0.0171 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= -4.5428 YYYY= -4.5428 ZZZZ= -128.0065 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5143 XXZZ= -22.1164 YYZZ= -22.1164 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.720934734901D+01 E-N=-6.564802222783D+02 KE= 2.573169741111D+02 Symmetry AG KE= 1.113176406690D+02 Symmetry B1G KE= 2.888102946494D-39 Symmetry B2G KE= 8.625095363563D+00 Symmetry B3G KE= 8.625095363563D+00 Symmetry AU KE= 2.559112228001D-39 Symmetry B1U KE= 1.115954474439D+02 Symmetry B2U KE= 8.576847635522D+00 Symmetry B3U KE= 8.576847635522D+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: Ne Ne,1,B1 Variables: B1=3.07491557 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Ne2\ESSELMAN\20-Jun-202 6\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\Ne2 ne on dimer\\0,1\Ne,0.,0.,-0.100853783\Ne,0.,0.,2.974061783\\Version=ES64 L-G16RevC.01\State=1-SGG\HF=-257.9210234\RMSD=3.314e-09\RMSF=3.625e-07 \Dipole=0.,0.,0.\Quadrupole=-0.0063578,-0.0063578,0.0127155,0.,0.,0.\P G=D*H [C*(Ne1.Ne1)]\\@ The archive entry for this job was punched. WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 1 minutes 42.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 20 09:44:05 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=1,124=41,140=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-1704971/387996/Gau-1305644.chk" -------------- Ne2 neon dimer -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Ne,0,0.,0.,-0.100853783 Ne,0,0.,0.,2.974061783 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0749 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 10 0 0.000000 0.000000 -0.100854 2 10 0 0.000000 0.000000 2.974062 --------------------------------------------------------------------- Stoichiometry Ne2 Framework group D*H[C*(Ne.Ne)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 10 0 0.000000 0.000000 1.537458 2 10 0 0.000000 0.000000 -1.537458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.3470596 5.3470596 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 17.2094875310 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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. Nuclear repulsion after empirical dispersion term = 17.2093473490 Hartrees. One-electron integrals computed using PRISM. NBasis= 54 RedAO= T EigKep= 5.89D-02 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/387996/Gau-1305644.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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -257.921023373 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -V/T= 2.0023 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=15150654. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 7.33D-15 1.67D-08 XBig12= 7.13D-01 6.42D-01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 7.33D-15 1.67D-08 XBig12= 8.91D-03 3.59D-02. 6 vectors produced by pass 2 Test12= 7.33D-15 1.67D-08 XBig12= 8.78D-05 2.96D-03. 6 vectors produced by pass 3 Test12= 7.33D-15 1.67D-08 XBig12= 2.94D-05 1.86D-03. 4 vectors produced by pass 4 Test12= 7.33D-15 1.67D-08 XBig12= 1.42D-07 2.60D-04. 4 vectors produced by pass 5 Test12= 7.33D-15 1.67D-08 XBig12= 3.17D-11 3.26D-06. 1 vectors produced by pass 6 Test12= 7.33D-15 1.67D-08 XBig12= 4.89D-14 9.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.54D-17 Solved reduced A of dimension 33 with 6 vectors. Isotropic polarizability for W= 0.000000 3.09 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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -30.97172 -30.97172 -1.46166 -1.46103 -0.58058 Alpha occ. eigenvalues -- -0.57710 -0.57710 -0.57592 -0.57592 -0.57247 Alpha virt. eigenvalues -- 0.11006 0.16689 0.20513 0.20513 0.23503 Alpha virt. eigenvalues -- 0.27041 0.27041 0.40284 1.48337 1.48337 Alpha virt. eigenvalues -- 1.49313 1.51367 1.51367 1.56739 1.85482 Alpha virt. eigenvalues -- 1.93349 2.57219 2.57219 2.57220 2.57220 Alpha virt. eigenvalues -- 2.57273 2.57273 2.57296 2.57296 2.57699 Alpha virt. eigenvalues -- 2.59541 7.63986 7.63986 7.65965 7.66243 Alpha virt. eigenvalues -- 7.66243 7.70073 11.78598 11.78598 11.78598 Alpha virt. eigenvalues -- 11.78598 11.78622 11.78622 11.78631 11.78631 Alpha virt. eigenvalues -- 11.78801 11.79447 84.71218 84.73309 Condensed to atoms (all electrons): 1 2 1 Ne 9.995997 0.004003 2 Ne 0.004003 9.995997 Mulliken charges: 1 1 Ne 0.000000 2 Ne 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ne 0.000000 2 Ne 0.000000 APT charges: 1 1 Ne 0.000000 2 Ne 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ne 0.000000 2 Ne 0.000000 Electronic spatial extent (au): = 188.2535 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= -8.7197 YY= -8.7197 ZZ= -8.6940 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0086 YY= -0.0086 ZZ= 0.0171 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= -4.5428 YYYY= -4.5428 ZZZZ= -128.0065 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.5143 XXZZ= -22.1164 YYZZ= -22.1164 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.720934734901D+01 E-N=-6.564802242312D+02 KE= 2.573169752228D+02 Symmetry AG KE= 1.113176410103D+02 Symmetry B1G KE= 2.888154320218D-39 Symmetry B2G KE= 8.625095482295D+00 Symmetry B3G KE= 8.625095482295D+00 Symmetry AU KE= 2.559080472478D-39 Symmetry B1U KE= 1.115954477516D+02 Symmetry B2U KE= 8.576847748155D+00 Symmetry B3U KE= 8.576847748155D+00 Exact polarizability: 2.990 0.000 2.990 0.000 0.000 3.300 Approx polarizability: 3.127 -0.000 3.127 -0.000 -0.000 3.364 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 --- -6.5708 -6.5708 0.0012 0.0012 0.0020 35.4759 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 35.4759 Red. masses -- 19.9924 Frc consts -- 0.0148 IR Inten -- 0.0000 Atom AN X Y Z 1 10 -0.00 0.00 0.71 2 10 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 10 and mass 19.99244 Atom 2 has atomic number 10 and mass 19.99244 Molecular mass: 39.98488 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 337.520309 337.520309 X -0.000000 1.000000 -0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.25662 Rotational constant (GHZ): 5.347060 Zero-point vibrational energy 212.2 (Joules/Mol) 0.05072 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.04 (Kelvin) Zero-point correction= 0.000081 (Hartree/Particle) Thermal correction to Energy= 0.003307 Thermal correction to Enthalpy= 0.004251 Thermal correction to Gibbs Free Energy= -0.022887 Sum of electronic and zero-point Energies= -257.920943 Sum of electronic and thermal Energies= -257.917716 Sum of electronic and thermal Enthalpies= -257.916772 Sum of electronic and thermal Free Energies= -257.943911 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.075 6.950 57.118 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.986 Rotational 0.592 1.987 14.635 Vibrational 0.594 1.982 5.497 Vibration 1 0.594 1.982 5.497 Q Log10(Q) Ln(Q) Total Bot 0.336816D+11 10.527393 24.240218 Total V=0 0.366917D+11 10.564567 24.325815 Vib (Bot) 0.583416D+01 0.765978 1.763730 Vib (Bot) 1 0.583416D+01 0.765978 1.763730 Vib (V=0) 0.635555D+01 0.803153 1.849328 Vib (V=0) 1 0.635555D+01 0.803153 1.849328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.993797D+07 6.997298 16.111873 Rotational 0.580921D+03 2.764117 6.364615 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 10 0.000000000 -0.000000000 0.000000628 2 10 -0.000000000 0.000000000 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000628 RMS 0.000000363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000628 RMS 0.000000628 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 R1 0.00048 ITU= 0 Eigenvalues --- 0.00048 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.04D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.81075 -0.00000 0.00000 -0.00132 -0.00132 5.80943 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-4.142001D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0749 -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 0.309368D+01 0.458435D+00 0.510078D+00 aniso 0.309952D+00 0.459302D-01 0.511042D-01 xx 0.299036D+01 0.443125D+00 0.493043D+00 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.299036D+01 0.443125D+00 0.493043D+00 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.330031D+01 0.489056D+00 0.544148D+00 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Ne2\ESSELMAN\20-Jun-202 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d ,p) Freq\\Ne2 neon dimer\\0,1\Ne,0.,0.,-0.100853783\Ne,0.,0.,2.9740617 83\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-257.9210234\RMSD=7.423e-1 0\RMSF=3.626e-07\Thermal=0.003307\ETot=-257.9177164\HTot=-257.9167722\ GTot=-257.9439106\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\Polar=2.9903584,0.,2.9903584,0.,0.,3.300 3107\Quadrupole=-0.0063576,-0.0063576,0.0127153,0.,0.,0.\PG=D*H [C*(Ne 1.Ne1)]\NImag=0\\-0.00001633,0.,-0.00001633,0.,0.,0.00047609,0.0000163 3,0.,0.,-0.00001633,0.,0.00001633,0.,0.,-0.00001633,0.,0.,-0.00047609, 0.,0.,0.00047609\\0.,0.,-0.00000063,0.,0.,0.00000063\\\@ The archive entry for this job was punched. I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 29.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 20 09:44:07 2026.