Entering Gaussian System, Link 0=g16 Input=dce-m062x-tol-freq.com Output=dce-m062x-tol-freq.log Initial command: /home/prog/g16/l1.exe "/scratch/manu/Gau-47149.inp" -scrdir="/scratch/manu/" Entering Link 1 = /home/prog/g16/l1.exe PID= 47150. 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: EM64L-G16RevC.01 3-Jul-2019 30-Sep-2025 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=12GB --------------------------------------------------------------------- #p gen integral=grid=ultrafine m062x scrf(solvent=dichloroethane,SMD) --------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,70=32201,72=10,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Sep 30 10:01:16 2025, MaxMem= 1610612736 cpu: 1.0 elap: 0.1 (Enter /home/prog/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.89319 -0.00001 0.00848 C -1.19367 -1.19859 0.00202 C 0.19389 -1.19547 -0.00888 C 0.90763 0.00001 -0.01173 C 0.19388 1.19547 -0.00888 C -1.19368 1.19859 0.00203 H -2.97532 -0.00001 0.01406 H -1.7295 -2.13925 0.0018 H 0.73363 -2.13547 -0.01795 H 0.73361 2.13548 -0.01795 H -1.72952 2.13924 0.00181 C 2.41154 0. 0.00931 H 2.81282 -0.88357 -0.48644 H 2.81282 0.88384 -0.48597 H 2.78302 -0.00028 1.03653 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 15 NQM= 15 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 IAtWgt= 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Sep 30 10:01:16 2025, MaxMem= 1610612736 cpu: 2.5 elap: 0.2 (Enter /home/prog/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893189 -0.000005 0.008477 2 6 0 -1.193670 -1.198594 0.002023 3 6 0 0.193891 -1.195467 -0.008877 4 6 0 0.907631 0.000007 -0.011732 5 6 0 0.193882 1.195473 -0.008878 6 6 0 -1.193683 1.198587 0.002025 7 1 0 -2.975324 -0.000011 0.014061 8 1 0 -1.729496 -2.139255 0.001802 9 1 0 0.733632 -2.135469 -0.017950 10 1 0 0.733612 2.135480 -0.017951 11 1 0 -1.729515 2.139244 0.001805 12 6 0 2.411544 0.000003 0.009314 13 1 0 2.812818 -0.883574 -0.486437 14 1 0 2.812818 0.883841 -0.485971 15 1 0 2.783017 -0.000277 1.036529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387798 0.000000 3 C 2.405272 1.387607 0.000000 4 C 2.800893 2.419153 1.392333 0.000000 5 C 2.405272 2.767124 2.390940 1.392331 0.000000 6 C 1.387794 2.397181 2.767124 2.419154 1.387611 7 H 1.082149 2.147333 3.387265 3.883041 3.387267 8 H 2.145514 1.082568 2.142491 3.395742 3.849663 9 H 3.385424 2.143041 1.083977 2.142562 3.374402 10 H 3.385421 3.851086 3.374402 2.142561 1.083976 11 H 2.145512 3.380576 3.849663 3.395741 2.142492 12 C 4.304733 3.799244 2.519417 1.504060 2.519425 13 H 4.813744 4.048429 2.680321 2.153090 3.377769 14 H 4.813747 4.541654 3.377857 2.153091 2.680216 15 H 4.787880 4.280211 3.037256 2.148470 3.037485 6 7 8 9 10 6 C 0.000000 7 H 2.147330 0.000000 8 H 3.380575 2.475601 0.000000 9 H 3.851087 4.279902 2.463210 0.000000 10 H 2.143043 4.279901 4.933624 4.270949 0.000000 11 H 1.082567 2.475601 4.278499 4.933625 2.463209 12 C 3.799252 5.386870 4.660976 2.715948 2.715964 13 H 4.541590 5.876544 4.737903 2.471788 3.695574 14 H 4.048365 5.876548 5.478106 3.695713 2.471587 15 H 4.280376 5.848413 5.099869 3.141807 3.142204 11 12 13 14 15 11 H 0.000000 12 C 4.660985 0.000000 13 H 5.478010 1.089724 0.000000 14 H 4.737800 1.089724 1.767415 0.000000 15 H 5.100113 1.092320 1.760831 1.760840 0.000000 Stoichiometry C7H8 Framework group C1[X(C7H8)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.893189 -0.000005 0.008477 2 6 0 -1.193670 -1.198594 0.002023 3 6 0 0.193891 -1.195467 -0.008877 4 6 0 0.907631 0.000007 -0.011732 5 6 0 0.193882 1.195473 -0.008878 6 6 0 -1.193683 1.198587 0.002025 7 1 0 -2.975324 -0.000011 0.014061 8 1 0 -1.729496 -2.139255 0.001802 9 1 0 0.733632 -2.135469 -0.017950 10 1 0 0.733612 2.135480 -0.017951 11 1 0 -1.729515 2.139244 0.001805 12 6 0 2.411544 0.000003 0.009314 13 1 0 2.812818 -0.883574 -0.486437 14 1 0 2.812818 0.883841 -0.485971 15 1 0 2.783017 -0.000277 1.036529 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5945337 2.5394740 1.7657476 Leave Link 202 at Tue Sep 30 10:01:16 2025, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /home/prog/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 5 6 12 7 8 9 Centers: 10 11 13 14 15 Def2TZVP **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 265 symmetry adapted basis functions of A symmetry. 265 basis functions, 421 primitive gaussians, 300 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.1941865554 Hartrees. IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiChloroEthane, Eps= 10.125000 Eps(inf)= 2.087447 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.8500 1.000 -1.893189 -0.000005 0.008477 2 C 2 1.8500 1.000 -1.193670 -1.198594 0.002023 3 C 3 1.8500 1.000 0.193891 -1.195467 -0.008877 4 C 4 1.8500 1.000 0.907631 0.000007 -0.011732 5 C 5 1.8500 1.000 0.193882 1.195473 -0.008878 6 C 6 1.8500 1.000 -1.193683 1.198587 0.002025 7 H 7 1.2000 1.000 -2.975324 -0.000011 0.014061 8 H 8 1.2000 1.000 -1.729496 -2.139255 0.001802 9 H 9 1.2000 1.000 0.733632 -2.135469 -0.017950 10 H 10 1.2000 1.000 0.733612 2.135480 -0.017951 11 H 11 1.2000 1.000 -1.729515 2.139244 0.001805 12 C 12 1.8500 1.000 2.411544 0.000003 0.009314 13 H 13 1.2000 1.000 2.812818 -0.883574 -0.486437 14 H 14 1.2000 1.000 2.812818 0.883841 -0.485971 15 H 15 1.2000 1.000 2.783017 -0.000277 1.036529 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 15 GePol: Total number of spheres = 15 GePol: Number of exposed spheres = 15 (100.00%) GePol: Number of points = 1187 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.45D-09 GePol: Maximum weight of points = 0.17992 GePol: Number of points with low weight = 47 GePol: Fraction of low-weight points (<1% of avg) = 3.96% GePol: Cavity surface area = 132.158 Ang**2 GePol: Cavity volume = 110.486 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0042158634 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 270.1899706920 Hartrees. Leave Link 301 at Tue Sep 30 10:01:17 2025, MaxMem= 1610612736 cpu: 1.4 elap: 0.1 (Enter /home/prog/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 265 RedAO= T EigKep= 8.36D-06 NBF= 265 NBsUse= 265 1.00D-06 EigRej= -1.00D+00 NBFU= 265 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 15 MxSgA2= 15. Leave Link 302 at Tue Sep 30 10:01:17 2025, MaxMem= 1610612736 cpu: 8.9 elap: 0.8 (Enter /home/prog/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Sep 30 10:01:17 2025, MaxMem= 1610612736 cpu: 0.8 elap: 0.1 (Enter /home/prog/g16/l401.exe) ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Harris En= -271.475993155922 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Tue Sep 30 10:01:20 2025, MaxMem= 1610612736 cpu: 25.0 elap: 2.1 (Enter /home/prog/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1610425986 LenY= 1610335545 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 970000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 4226907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 596 347. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 530 361. E= -271.326749082982 DIIS: error= 2.97D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -271.326749082982 IErMin= 1 ErrMin= 2.97D-02 ErrMax= 2.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 2.36D-01 IDIUse=3 WtCom= 7.03D-01 WtEn= 2.97D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.329 Goal= None Shift= 0.000 GapD= 0.329 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.98D-03 MaxDP=6.41D-02 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.41D-03 CP: 9.48D-01 E= -271.442811184592 Delta-E= -0.116062101610 Rises=F Damp=T DIIS: error= 7.44D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -271.442811184592 IErMin= 2 ErrMin= 7.44D-03 ErrMax= 7.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 2.36D-01 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.44D-02 Coeff-Com: -0.201D+00 0.120D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.186D+00 0.119D+01 Gap= 0.392 Goal= None Shift= 0.000 RMSDP=1.61D-03 MaxDP=2.54D-02 DE=-1.16D-01 OVMax= 6.52D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.16D-03 CP: 9.14D-01 1.76D+00 E= -271.543793942065 Delta-E= -0.100982757473 Rises=F Damp=F DIIS: error= 3.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -271.543793942065 IErMin= 3 ErrMin= 3.40D-03 ErrMax= 3.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 Coeff-Com: -0.726D-01 0.227D+00 0.846D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.702D-01 0.219D+00 0.851D+00 Gap= 0.319 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=4.64D-03 DE=-1.01D-01 OVMax= 7.14D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.46D-04 CP: 9.11D-01 1.77D+00 9.66D-01 E= -271.544724342258 Delta-E= -0.000930400193 Rises=F Damp=F DIIS: error= 7.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -271.544724342258 IErMin= 4 ErrMin= 7.42D-04 ErrMax= 7.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-05 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.42D-03 Coeff-Com: -0.167D-01 0.404D-01 0.258D+00 0.719D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.166D-01 0.401D-01 0.256D+00 0.721D+00 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=7.57D-04 DE=-9.30D-04 OVMax= 1.86D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 9.11D-01 1.78D+00 9.77D-01 9.72D-01 E= -271.544784313091 Delta-E= -0.000059970833 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -271.544784313091 IErMin= 5 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 7.26D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.249D-02 0.364D-02 0.551D-01 0.275D+00 0.668D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.249D-02 0.363D-02 0.550D-01 0.275D+00 0.669D+00 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=2.54D-04 DE=-6.00D-05 OVMax= 5.99D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.89D-06 CP: 9.11D-01 1.78D+00 9.77D-01 1.01D+00 1.01D+00 E= -271.544790257279 Delta-E= -0.000005944188 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -271.544790257279 IErMin= 6 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 6.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.291D-02-0.148D-01-0.271D-01 0.832D-01 0.960D+00 Coeff: 0.115D-02-0.291D-02-0.148D-01-0.271D-01 0.832D-01 0.960D+00 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=1.25D-04 DE=-5.94D-06 OVMax= 1.25D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.15D-06 CP: 9.11D-01 1.77D+00 9.77D-01 1.02D+00 1.07D+00 CP: 1.13D+00 E= -271.544790450910 Delta-E= -0.000000193631 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -271.544790450910 IErMin= 7 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-03-0.122D-02-0.770D-02-0.212D-01 0.621D-02 0.366D+00 Coeff-Com: 0.658D+00 Coeff: 0.519D-03-0.122D-02-0.770D-02-0.212D-01 0.621D-02 0.366D+00 Coeff: 0.658D+00 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=1.57D-05 DE=-1.94D-07 OVMax= 4.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.97D-07 CP: 9.11D-01 1.77D+00 9.77D-01 1.03D+00 1.08D+00 CP: 1.16D+00 1.01D+00 E= -271.544790472049 Delta-E= -0.000000021139 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -271.544790472049 IErMin= 8 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 2.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-04-0.891D-04-0.884D-03-0.402D-02-0.664D-02 0.117D-01 Coeff-Com: 0.226D+00 0.773D+00 Coeff: 0.387D-04-0.891D-04-0.884D-03-0.402D-02-0.664D-02 0.117D-01 Coeff: 0.226D+00 0.773D+00 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=5.01D-06 DE=-2.11D-08 OVMax= 1.37D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 9.11D-01 1.77D+00 9.77D-01 1.03D+00 1.08D+00 CP: 1.17D+00 1.06D+00 1.05D+00 E= -271.544790474052 Delta-E= -0.000000002003 Rises=F Damp=F DIIS: error= 6.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -271.544790474052 IErMin= 9 ErrMin= 6.08D-07 ErrMax= 6.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-11 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.379D-04 0.155D-03-0.143D-04-0.133D-02-0.131D-01 Coeff-Com: 0.185D-01 0.168D+00 0.828D+00 Coeff: -0.163D-04 0.379D-04 0.155D-03-0.143D-04-0.133D-02-0.131D-01 Coeff: 0.185D-01 0.168D+00 0.828D+00 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=6.27D-08 MaxDP=1.61D-06 DE=-2.00D-09 OVMax= 4.27D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 9.11D-01 1.77D+00 9.77D-01 1.03D+00 1.08D+00 CP: 1.17D+00 1.07D+00 1.11D+00 1.07D+00 E= -271.544790474094 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -271.544790474094 IErMin=10 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 5.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.252D-04 0.143D-03 0.257D-03-0.177D-03-0.743D-02 Coeff-Com: -0.746D-02 0.259D-01 0.415D+00 0.574D+00 Coeff: -0.109D-04 0.252D-04 0.143D-03 0.257D-03-0.177D-03-0.743D-02 Coeff: -0.746D-02 0.259D-01 0.415D+00 0.574D+00 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=5.93D-07 DE=-4.14D-11 OVMax= 2.18D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 9.11D-01 1.77D+00 9.77D-01 1.03D+00 1.08D+00 CP: 1.17D+00 1.08D+00 1.11D+00 1.11D+00 9.37D-01 E= -271.544790474127 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -271.544790474127 IErMin=11 ErrMin= 6.34D-08 ErrMax= 6.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-13 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-05-0.247D-05-0.830D-05-0.743D-05 0.123D-03 0.757D-03 Coeff-Com: -0.228D-02-0.157D-01-0.539D-01 0.719D-01 0.999D+00 Coeff: 0.121D-05-0.247D-05-0.830D-05-0.743D-05 0.123D-03 0.757D-03 Coeff: -0.228D-02-0.157D-01-0.539D-01 0.719D-01 0.999D+00 Gap= 0.320 Goal= None Shift= 0.000 RMSDP=6.37D-09 MaxDP=2.12D-07 DE=-3.35D-11 OVMax= 4.42D-07 Error on total polarization charges = 0.04278 SCF Done: E(RM062X) = -271.544790474 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0051 KE= 2.701800910091D+02 PE=-1.169809623909D+03 EE= 3.578947717334D+02 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.65 (included in total energy above) Leave Link 502 at Tue Sep 30 10:03:02 2025, MaxMem= 1610612736 cpu: 1216.6 elap: 101.9 (Enter /home/prog/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.54503 -10.53578 -10.53567 -10.53327 -10.53264 Alpha occ. eigenvalues -- -10.53260 -10.52207 -0.96156 -0.86681 -0.83875 Alpha occ. eigenvalues -- -0.77066 -0.68432 -0.66056 -0.58229 -0.52493 Alpha occ. eigenvalues -- -0.51798 -0.48390 -0.48072 -0.46735 -0.44065 Alpha occ. eigenvalues -- -0.42488 -0.39322 -0.39068 -0.30742 -0.29616 Alpha virt. eigenvalues -- 0.02348 0.02724 0.08827 0.10288 0.11884 Alpha virt. eigenvalues -- 0.13507 0.14895 0.14929 0.16707 0.17589 Alpha virt. eigenvalues -- 0.17623 0.19718 0.21121 0.22605 0.22852 Alpha virt. eigenvalues -- 0.24947 0.25875 0.27042 0.28031 0.28781 Alpha virt. eigenvalues -- 0.29401 0.31467 0.31702 0.35670 0.35717 Alpha virt. eigenvalues -- 0.36383 0.38109 0.39078 0.39857 0.39868 Alpha virt. eigenvalues -- 0.40772 0.44221 0.45334 0.45383 0.45898 Alpha virt. eigenvalues -- 0.47897 0.49070 0.49158 0.49877 0.52505 Alpha virt. eigenvalues -- 0.54076 0.54584 0.54749 0.55908 0.56967 Alpha virt. eigenvalues -- 0.60133 0.60860 0.64349 0.69186 0.69436 Alpha virt. eigenvalues -- 0.70849 0.74072 0.75648 0.75736 0.79033 Alpha virt. eigenvalues -- 0.79253 0.81936 0.85622 0.87130 0.87411 Alpha virt. eigenvalues -- 0.90262 0.91157 0.93995 0.97247 0.97413 Alpha virt. eigenvalues -- 1.00485 1.03269 1.04465 1.06878 1.07486 Alpha virt. eigenvalues -- 1.11395 1.14507 1.16059 1.16755 1.23349 Alpha virt. eigenvalues -- 1.23600 1.26614 1.26989 1.28063 1.30734 Alpha virt. eigenvalues -- 1.31022 1.33967 1.34854 1.35828 1.42843 Alpha virt. eigenvalues -- 1.47019 1.47584 1.50126 1.50766 1.54472 Alpha virt. eigenvalues -- 1.56663 1.57215 1.58620 1.61241 1.61609 Alpha virt. eigenvalues -- 1.64359 1.65819 1.66197 1.67845 1.71368 Alpha virt. eigenvalues -- 1.73246 1.74335 1.75002 1.77126 1.77988 Alpha virt. eigenvalues -- 1.79217 1.89761 1.91634 1.94685 1.96698 Alpha virt. eigenvalues -- 1.99817 2.02927 2.03961 2.07995 2.10279 Alpha virt. eigenvalues -- 2.10330 2.12647 2.17111 2.19748 2.21218 Alpha virt. eigenvalues -- 2.22199 2.23871 2.26671 2.28538 2.33470 Alpha virt. eigenvalues -- 2.39419 2.39748 2.40808 2.47273 2.49940 Alpha virt. eigenvalues -- 2.52698 2.53280 2.54532 2.57279 2.57504 Alpha virt. eigenvalues -- 2.62344 2.63634 2.66177 2.66696 2.68959 Alpha virt. eigenvalues -- 2.69485 2.69850 2.71250 2.71991 2.76267 Alpha virt. eigenvalues -- 2.78258 2.79250 2.79640 2.80725 2.83236 Alpha virt. eigenvalues -- 2.85106 2.86293 2.86631 2.90096 2.92799 Alpha virt. eigenvalues -- 2.96130 2.99791 3.00844 3.03386 3.03814 Alpha virt. eigenvalues -- 3.04911 3.10083 3.10364 3.14572 3.15098 Alpha virt. eigenvalues -- 3.16110 3.17685 3.19121 3.19261 3.19757 Alpha virt. eigenvalues -- 3.21740 3.22162 3.25816 3.28767 3.31622 Alpha virt. eigenvalues -- 3.32743 3.34172 3.35756 3.35861 3.39379 Alpha virt. eigenvalues -- 3.40504 3.41808 3.43014 3.45514 3.47773 Alpha virt. eigenvalues -- 3.50135 3.51287 3.54351 3.58111 3.58206 Alpha virt. eigenvalues -- 3.64187 3.67322 3.68068 3.71323 3.76534 Alpha virt. eigenvalues -- 3.78013 3.82148 3.86301 3.89045 3.89533 Alpha virt. eigenvalues -- 3.94064 4.02552 4.06421 4.10007 4.10579 Alpha virt. eigenvalues -- 4.12168 4.15003 4.17000 4.18109 4.18598 Alpha virt. eigenvalues -- 4.22068 4.26010 4.29565 4.29683 4.31821 Alpha virt. eigenvalues -- 4.39984 4.45554 4.50701 4.55356 4.62749 Alpha virt. eigenvalues -- 4.64149 4.66454 4.69212 4.84061 4.84327 Alpha virt. eigenvalues -- 4.92228 5.00107 5.17615 5.18836 5.30942 Alpha virt. eigenvalues -- 5.33003 5.40817 5.57237 22.04176 22.52771 Alpha virt. eigenvalues -- 22.71900 22.73285 22.83517 22.92563 23.32625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.977162 0.507913 -0.057504 -0.030965 -0.057503 0.507919 2 C 0.507913 4.957143 0.506220 -0.072301 -0.028636 -0.069502 3 C -0.057504 0.506220 5.061577 0.500394 -0.081000 -0.028636 4 C -0.030965 -0.072301 0.500394 4.997755 0.500423 -0.072304 5 C -0.057503 -0.028636 -0.081000 0.500423 5.061566 0.506204 6 C 0.507919 -0.069502 -0.028636 -0.072304 0.506204 4.957151 7 H 0.415829 -0.031468 0.003502 0.000261 0.003503 -0.031468 8 H -0.033204 0.420367 -0.035614 0.005038 -0.000983 0.004529 9 H 0.004186 -0.028380 0.416044 -0.038411 0.006653 -0.001093 10 H 0.004186 -0.001093 0.006654 -0.038409 0.416042 -0.028379 11 H -0.033203 0.004529 -0.000983 0.005037 -0.035614 0.420366 12 C -0.002193 0.007578 -0.065107 0.269226 -0.065106 0.007583 13 H 0.000118 0.001220 -0.014919 -0.053392 0.011457 -0.000579 14 H 0.000118 -0.000579 0.011461 -0.053400 -0.014919 0.001221 15 H 0.000357 -0.000984 -0.004726 -0.020057 -0.004723 -0.000984 7 8 9 10 11 12 1 C 0.415829 -0.033204 0.004186 0.004186 -0.033203 -0.002193 2 C -0.031468 0.420367 -0.028380 -0.001093 0.004529 0.007578 3 C 0.003502 -0.035614 0.416044 0.006654 -0.000983 -0.065107 4 C 0.000261 0.005038 -0.038411 -0.038409 0.005037 0.269226 5 C 0.003503 -0.000983 0.006653 0.416042 -0.035614 -0.065106 6 C -0.031468 0.004529 -0.001093 -0.028379 0.420366 0.007583 7 H 0.470877 -0.003420 -0.000202 -0.000202 -0.003420 0.000076 8 H -0.003420 0.472031 -0.003541 0.000058 -0.000195 -0.000173 9 H -0.000202 -0.003541 0.472871 -0.000164 0.000058 -0.004501 10 H -0.000202 0.000058 -0.000164 0.472873 -0.003541 -0.004505 11 H -0.003420 -0.000195 0.000058 -0.003541 0.472031 -0.000173 12 C 0.000076 -0.000173 -0.004501 -0.004505 -0.000173 5.094769 13 H -0.000002 -0.000022 0.000186 0.000025 0.000007 0.433008 14 H -0.000002 0.000007 0.000025 0.000187 -0.000022 0.433015 15 H -0.000001 0.000009 0.000415 0.000415 0.000009 0.390484 13 14 15 1 C 0.000118 0.000118 0.000357 2 C 0.001220 -0.000579 -0.000984 3 C -0.014919 0.011461 -0.004726 4 C -0.053392 -0.053400 -0.020057 5 C 0.011457 -0.014919 -0.004723 6 C -0.000579 0.001221 -0.000984 7 H -0.000002 -0.000002 -0.000001 8 H -0.000022 0.000007 0.000009 9 H 0.000186 0.000025 0.000415 10 H 0.000025 0.000187 0.000415 11 H 0.000007 -0.000022 0.000009 12 C 0.433008 0.433015 0.390484 13 H 0.512891 -0.026750 -0.025734 14 H -0.026750 0.512887 -0.025725 15 H -0.025734 -0.025725 0.519404 Mulliken charges: 1 1 C -0.203215 2 C -0.172028 3 C -0.217362 4 C 0.101105 5 C -0.217364 6 C -0.172029 7 H 0.176135 8 H 0.175113 9 H 0.175853 10 H 0.175852 11 H 0.175113 12 C -0.493981 13 H 0.162486 14 H 0.162477 15 H 0.171843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027080 2 C 0.003086 3 C -0.041509 4 C 0.101105 5 C -0.041512 6 C 0.003084 12 C 0.002826 Electronic spatial extent (au): = 711.9564 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5426 Y= -0.0000 Z= 0.0471 Tot= 0.5446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0510 YY= -37.5917 ZZ= -46.5038 XY= -0.0001 XZ= 0.0440 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3312 YY= 2.7905 ZZ= -6.1217 XY= -0.0001 XZ= 0.0440 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2235 YYY= 0.0005 ZZZ= 0.8546 XYY= -1.1195 XXY= -0.0002 XXZ= 0.1880 XZZ= 4.3485 YZZ= -0.0006 YYZ= -0.7433 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.4924 YYYY= -276.3272 ZZZZ= -61.7212 XXXY= -0.0001 XXXZ= -0.1628 YYYX= 0.0014 YYYZ= 0.0000 ZZZX= 2.3041 ZZZY= -0.0001 XXYY= -141.4872 XXZZ= -119.5225 YYZZ= -68.2900 XXYZ= 0.0000 YYXZ= -2.0959 ZZXY= -0.0017 N-N= 2.701899706920D+02 E-N=-1.169809626539D+03 KE= 2.701800910091D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Sep 30 10:03:02 2025, MaxMem= 1610612736 cpu: 3.9 elap: 0.4 (Enter /home/prog/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-ALMANZOR\SP\RM062X\Gen\C7H8\MANU\30-Sep-2025\0\\#p gen integr al=grid=ultrafine m062x scrf(solvent=dichloroethane,SMD)\\Title Card R equired\\0,1\C,0,-1.893189,-0.000005,0.008477\C,0,-1.19367,-1.198594,0 .002023\C,0,0.193891,-1.195467,-0.008877\C,0,0.907631,0.000007,-0.0117 32\C,0,0.193882,1.195473,-0.008878\C,0,-1.193683,1.198587,0.002025\H,0 ,-2.975324,-0.000011,0.014061\H,0,-1.729496,-2.139255,0.001802\H,0,0.7 33632,-2.135469,-0.01795\H,0,0.733612,2.13548,-0.017951\H,0,-1.729515, 2.139244,0.001805\C,0,2.411544,0.000003,0.009314\H,0,2.812818,-0.88357 4,-0.486437\H,0,2.812818,0.883841,-0.485971\H,0,2.783017,-0.000277,1.0 36529\\Version=EM64L-G16RevC.01\State=1-A\HF=-271.5447905\RMSD=6.367e- 09\Dipole=0.2134688,-0.0000188,0.0185422\Quadrupole=2.4766377,2.07466, -4.5512977,-0.0000532,0.0326863,-0.0000021\PG=C01 [X(C7H8)]\\@ The archive entry for this job was punched. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 21 minutes 1.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 30 10:03:02 2025.