Entering Gaussian System, Link 0=g16 Initial command: /opt/shared/g16/l1.exe "/scratch/298577/Gau-23114.inp" -scrdir="/scratch/298577/" Entering Link 1 = /opt/shared/g16/l1.exe PID= 23117. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 8-Jul-2024 ****************************************** %chk=wfn_etileno.chk %mem=4gb %nprocs=4 Will use up to 4 processors via shared memory. ------------------------------------------ #p wb97xd/def2tzvpp opt freq int=ultrafine ------------------------------------------ 1/18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Jul 8 13:02:07 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1 (Enter /opt/shared/g16/l101.exe) ------------------- opt O2 in gas phase ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.40753 2.14971 0. H -5.63481 1.6747 0. Add virtual bond connecting atoms H2 and C1 Dist= 2.49D+00. ITRead= 0 0 MicOpt= -1 -1 NAtoms= 2 NQM= 2 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 IAtWgt= 12 1 AtmWgt= 12.0000000 1.0078250 NucSpn= 0 1 AtZEff= -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 Leave Link 101 at Mon Jul 8 13:02:08 2024, MaxMem= 536870912 cpu: 0.7 elap: 0.2 (Enter /opt/shared/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 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 Leave Link 103 at Mon Jul 8 13:02:14 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.2 (Enter /opt/shared/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.407532 2.149705 0.000000 2 1 0 -5.634815 1.674696 0.000000 --------------------------------------------------------------------- Stoichiometry CH(1+) Framework group C*V[C*(HC)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.188000 2 1 0 0.000000 0.000000 -1.128000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 313.8655995 313.8655995 Leave Link 202 at Mon Jul 8 13:02:15 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 2.4126620555 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 2 NActive= 2 NUniq= 2 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. R6Disp: Grimme-D2 Dispersion energy= -0.0000034383 Hartrees. Nuclear repulsion after empirical dispersion term = 2.4126586172 Hartrees. Leave Link 301 at Mon Jul 8 13:02:16 2024, MaxMem= 536870912 cpu: 0.3 elap: 0.1 (Enter /opt/shared/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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 424. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 45 RedAO= T EigKep= 3.62D-03 NBF= 21 4 10 10 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10 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= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jul 8 13:02:17 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2 (Enter /opt/shared/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 8 13:02:18 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= -36.6843124979312 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Mon Jul 8 13:02:19 2024, MaxMem= 536870912 cpu: 1.0 elap: 0.3 (Enter /opt/shared/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=4567428. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536719278 LenY= 536716236 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. Cycle 1 Pass 0 IDiag 1: E= -37.9264628404787 DIIS: error= 1.09D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -37.9264628404787 IErMin= 1 ErrMin= 1.09D-01 ErrMax= 1.09D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.310 Goal= None Shift= 0.000 GapD= 0.310 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=9.74D-03 MaxDP=1.60D-01 OVMax= 2.54D-01 Cycle 2 Pass 0 IDiag 1: E= -37.9667228704566 Delta-E= -0.040260029978 Rises=F Damp=T DIIS: error= 7.57D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -37.9667228704566 IErMin= 2 ErrMin= 7.57D-02 ErrMax= 7.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-02 BMatP= 1.79D-01 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.222D+01 0.322D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.540D+00 0.154D+01 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=6.86D-03 MaxDP=9.30D-02 DE=-4.03D-02 OVMax= 3.26D-02 Cycle 3 Pass 0 IDiag 1: E= -38.0631117047505 Delta-E= -0.096388834294 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.0631117047505 IErMin= 3 ErrMin= 1.10D-02 ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-03 BMatP= 8.65D-02 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: 0.733D+00-0.871D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.653D+00-0.776D+00 0.112D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.77D-03 MaxDP=4.34D-02 DE=-9.64D-02 OVMax= 3.55D-02 Cycle 4 Pass 0 IDiag 1: E= -38.0668233397614 Delta-E= -0.003711635011 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.0668233397614 IErMin= 4 ErrMin= 1.44D-03 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 3.91D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: -0.178D+00 0.234D+00-0.172D-01 0.961D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.175D+00 0.231D+00-0.170D-01 0.961D+00 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=3.16D-03 DE=-3.71D-03 OVMax= 5.91D-03 Cycle 5 Pass 0 IDiag 1: E= -38.0669153583923 Delta-E= -0.000092018631 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.0669153583923 IErMin= 5 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 6.48D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.204D-01 0.246D-01-0.423D-01-0.491D-01 0.109D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.203D-01 0.245D-01-0.422D-01-0.489D-01 0.109D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=8.77D-05 MaxDP=2.08D-03 DE=-9.20D-05 OVMax= 1.14D-03 Cycle 6 Pass 0 IDiag 1: E= -38.0669185779756 Delta-E= -0.000003219583 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.0669185779756 IErMin= 6 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-02 0.844D-02 0.139D-02 0.792D-02-0.167D+00 0.116D+01 Coeff: -0.599D-02 0.844D-02 0.139D-02 0.792D-02-0.167D+00 0.116D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=9.05D-05 DE=-3.22D-06 OVMax= 1.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -38.0669312936032 Delta-E= -0.000012715628 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.0669312936032 IErMin= 1 ErrMin= 5.51D-05 ErrMax= 5.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=9.05D-05 DE=-1.27D-05 OVMax= 5.79D-05 Cycle 8 Pass 1 IDiag 1: E= -38.0669313142113 Delta-E= -0.000000020608 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.0669313142113 IErMin= 2 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-10 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-01 0.103D+01 Coeff: -0.336D-01 0.103D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=7.29D-07 MaxDP=1.66D-05 DE=-2.06D-08 OVMax= 1.50D-05 Cycle 9 Pass 1 IDiag 1: E= -38.0669313147778 Delta-E= -0.000000000566 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.0669313147778 IErMin= 3 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 5.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.227D+00 0.795D+00 Coeff: -0.225D-01 0.227D+00 0.795D+00 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=4.07D-06 DE=-5.66D-10 OVMax= 5.64D-06 Cycle 10 Pass 1 IDiag 1: E= -38.0669313148521 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.0669313148521 IErMin= 4 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-13 BMatP= 6.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-02-0.624D-01-0.117D+00 0.118D+01 Coeff: 0.406D-02-0.624D-01-0.117D+00 0.118D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=7.21D-07 DE=-7.44D-11 OVMax= 1.04D-06 Cycle 11 Pass 1 IDiag 1: E= -38.0669313148542 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.0669313148542 IErMin= 5 ErrMin= 3.60D-08 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-14 BMatP= 8.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-03-0.879D-05 0.334D-02-0.161D+00 0.116D+01 Coeff: 0.105D-03-0.879D-05 0.334D-02-0.161D+00 0.116D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=1.21D-07 DE=-2.13D-12 OVMax= 1.84D-07 SCF Done: E(RwB97XD) = -38.0669313149 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0073 KE= 3.778952305838D+01 PE=-9.068391900419D+01 EE= 1.241480601378D+01 Leave Link 502 at Mon Jul 8 13:02:20 2024, MaxMem= 536870912 cpu: 2.9 elap: 0.8 (Enter /opt/shared/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -10.91367 -1.09446 -0.78567 Alpha virt. eigenvalues -- -0.44342 -0.44342 -0.18961 0.00418 0.04572 Alpha virt. eigenvalues -- 0.04572 0.06706 0.16165 0.30149 0.30149 Alpha virt. eigenvalues -- 0.41762 0.41762 0.65129 0.74716 0.74716 Alpha virt. eigenvalues -- 0.98348 1.01389 1.11339 1.11339 1.35687 Alpha virt. eigenvalues -- 2.23055 2.24986 2.24986 2.26153 2.26153 Alpha virt. eigenvalues -- 2.33709 2.33709 2.45523 2.59339 2.59339 Alpha virt. eigenvalues -- 2.71696 2.71696 3.02125 3.12184 3.12184 Alpha virt. eigenvalues -- 3.45377 3.45377 3.96856 3.96856 4.11890 Alpha virt. eigenvalues -- 4.77732 21.00230 Condensed to atoms (all electrons): 1 2 1 C 4.990256 0.274776 2 H 0.274776 0.460192 Mulliken charges: 1 1 C 0.734968 2 H 0.265032 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 Electronic spatial extent (au): = 14.1228 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.4647 Tot= 1.4647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0129 YY= -4.0129 ZZ= -3.8396 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0578 YY= -0.0578 ZZ= 0.1156 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -4.3608 XYY= -0.0000 XXY= 0.0000 XXZ= -0.1786 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.1786 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.0366 YYYY= -3.0366 ZZZZ= -7.5704 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1.0122 XXZZ= -2.4176 YYZZ= -2.4176 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.412658617171D+00 E-N=-9.068391923524D+01 KE= 3.778952305838D+01 Symmetry A1 KE= 3.778952305838D+01 Symmetry A2 KE= 1.209468392691D-31 Symmetry B1 KE= 6.359645149807D-32 Symmetry B2 KE= 6.600522368382D-32 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 8 13:02:21 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.3 (Enter /opt/shared/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 424. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jul 8 13:02:22 2024, MaxMem= 536870912 cpu: 0.7 elap: 0.2 (Enter /opt/shared/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 8 13:02:23 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Mon Jul 8 13:02:25 2024, MaxMem= 536870912 cpu: 3.7 elap: 1.0 (Enter /opt/shared/g16/l716.exe) Dipole = 7.60348804D-17-1.48832246D-16-5.76256510D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055762750 -0.021582497 -0.000000000 2 1 0.055762750 0.021582497 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.055762750 RMS 0.034521918 Leave Link 716 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1 (Enter /opt/shared/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059793716 RMS 0.059793716 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59794D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.17821 ITU= 0 Eigenvalues --- 0.17821 RFO step: Lambda=-1.82030280D-02 EMin= 1.78208717D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48688 -0.05979 0.00000 -0.30000 -0.30000 2.18688 Item Value Threshold Converged? Maximum Force 0.059794 0.000450 NO RMS Force 0.059794 0.000300 NO Maximum Displacement 0.139888 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-9.918723D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.481558 2.121054 0.000000 2 1 0 -5.560789 1.703347 -0.000000 --------------------------------------------------------------------- Stoichiometry CH(1+) Framework group C*V[C*(HC)] Deg. of freedom 1 Full point group C*V NOp 4 RotChk: IX=0 Diff= 1.36D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.165321 2 1 0 0.000000 0.000000 -0.991926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 405.8854586 405.8854586 Leave Link 202 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 2.7436352938 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 2 NActive= 2 NUniq= 2 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. R6Disp: Grimme-D2 Dispersion energy= -0.0000015900 Hartrees. Nuclear repulsion after empirical dispersion term = 2.7436337038 Hartrees. Leave Link 301 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1 (Enter /opt/shared/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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 45 RedAO= T EigKep= 1.49D-03 NBF= 21 4 10 10 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10 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= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2 (Enter /opt/shared/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l401.exe) Initial guess from the checkpoint file: "wfn_etileno.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= -36.6769157323512 Leave Link 401 at Mon Jul 8 13:02:26 2024, MaxMem= 536870912 cpu: 1.1 elap: 0.3 (Enter /opt/shared/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=4567428. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536719278 LenY= 536716236 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. Cycle 1 Pass 0 IDiag 1: E= -38.0754377877634 DIIS: error= 1.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.0754377877634 IErMin= 1 ErrMin= 1.19D-02 ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-03 BMatP= 3.33D-03 IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=9.37D-03 MaxDP=1.38D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -37.9611508645894 Delta-E= 0.114286923174 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 1.10D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -38.0754377877634 IErMin= 1 ErrMin= 1.19D-02 ErrMax= 1.10D-01 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-01 BMatP= 3.33D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D+00 0.391D-02 Coeff: 0.996D+00 0.391D-02 Gap= 0.382 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=1.76D-02 DE= 1.14D-01 OVMax= 2.15D-02 Cycle 3 Pass 0 IDiag 1: E= -38.0784937747260 Delta-E= -0.117342910137 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.0784937747260 IErMin= 3 ErrMin= 1.44D-03 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.61D-05 BMatP= 3.33D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-01 0.578D-02 0.105D+01 Coeff: -0.562D-01 0.578D-02 0.105D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=3.55D-03 DE=-1.17D-01 OVMax= 5.47D-03 Cycle 4 Pass 0 IDiag 1: E= -38.0785741759405 Delta-E= -0.000080401215 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.0785741759405 IErMin= 4 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-06 BMatP= 4.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-03-0.252D-03-0.170D+00 0.117D+01 Coeff: -0.763D-03-0.252D-03-0.170D+00 0.117D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=7.38D-05 MaxDP=9.04D-04 DE=-8.04D-05 OVMax= 1.63D-03 Cycle 5 Pass 0 IDiag 1: E= -38.0785790217189 Delta-E= -0.000004845778 Rises=F Damp=F DIIS: error= 5.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.0785790217189 IErMin= 5 ErrMin= 5.84D-05 ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.70D-08 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.291D-03-0.127D-01-0.873D-01 0.110D+01 Coeff: 0.151D-02-0.291D-03-0.127D-01-0.873D-01 0.110D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.71D-04 DE=-4.85D-06 OVMax= 3.18D-04 Cycle 6 Pass 0 IDiag 1: E= -38.0785791558570 Delta-E= -0.000000134138 Rises=F Damp=F DIIS: error= 6.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.0785791558570 IErMin= 6 ErrMin= 6.25D-06 ErrMax= 6.25D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-09 BMatP= 4.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.617D-04 0.344D-02-0.193D-01-0.720D-01 0.109D+01 Coeff: -0.177D-03 0.617D-04 0.344D-02-0.193D-01-0.720D-01 0.109D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=4.34D-05 DE=-1.34D-07 OVMax= 4.06D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -38.0785928190620 Delta-E= -0.000013663205 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.0785928190620 IErMin= 1 ErrMin= 7.87D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.34D-08 BMatP= 8.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=4.34D-05 DE=-1.37D-05 OVMax= 6.47D-05 Cycle 8 Pass 1 IDiag 1: E= -38.0785928589136 Delta-E= -0.000000039852 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.0785928589136 IErMin= 2 ErrMin= 5.28D-06 ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.65D-10 BMatP= 8.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-01 0.103D+01 Coeff: -0.313D-01 0.103D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=2.65D-05 DE=-3.99D-08 OVMax= 1.51D-05 Cycle 9 Pass 1 IDiag 1: E= -38.0785928596931 Delta-E= -0.000000000780 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.0785928596931 IErMin= 3 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.76D-11 BMatP= 9.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-01 0.188D+00 0.830D+00 Coeff: -0.175D-01 0.188D+00 0.830D+00 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=3.35D-06 DE=-7.80D-10 OVMax= 4.74D-06 Cycle 10 Pass 1 IDiag 1: E= -38.0785928597603 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.0785928597603 IErMin= 4 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 6.11D-13 BMatP= 6.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-02-0.385D-01-0.948D-01 0.113D+01 Coeff: 0.216D-02-0.385D-01-0.948D-01 0.113D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=5.88D-07 DE=-6.71D-11 OVMax= 7.47D-07 Cycle 11 Pass 1 IDiag 1: E= -38.0785928597616 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.0785928597616 IErMin= 5 ErrMin= 2.61D-08 ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D-14 BMatP= 6.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.212D-03 0.612D-03-0.170D+00 0.117D+01 Coeff: 0.119D-03-0.212D-03 0.612D-03-0.170D+00 0.117D+01 Gap= 0.352 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=1.30D-07 DE=-1.29D-12 OVMax= 1.68D-07 SCF Done: E(RwB97XD) = -38.0785928598 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0041 KE= 3.792337455359D+01 PE=-9.137905498872D+01 EE= 1.263345387152D+01 Leave Link 502 at Mon Jul 8 13:02:27 2024, MaxMem= 536870912 cpu: 2.9 elap: 0.7 (Enter /opt/shared/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jul 8 13:02:27 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2 (Enter /opt/shared/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 8 13:02:27 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Mon Jul 8 13:02:28 2024, MaxMem= 536870912 cpu: 3.4 elap: 0.9 (Enter /opt/shared/g16/l716.exe) Dipole = 3.84206690D-18-1.18470863D-17-5.77499218D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009803305 -0.003794285 0.000000000 2 1 0.009803305 0.003794285 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009803305 RMS 0.006069085 Leave Link 716 at Mon Jul 8 13:02:28 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Red2BG is reusing G-inverse. Internal Forces: Max 0.010511964 RMS 0.010511964 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10512D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.17D-02 DEPred=-9.92D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.16427 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16427 RFO step: Lambda= 0.00000000D+00 EMin= 1.64272508D-01 Quartic linear search produced a step of 0.13631. Iteration 1 RMS(Cart)= 0.02891669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.91D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 2.60D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18688 -0.01051 -0.04089 -0.00000 -0.04089 2.14599 Item Value Threshold Converged? Maximum Force 0.010512 0.000450 NO RMS Force 0.010512 0.000300 NO Maximum Displacement 0.019069 0.001800 NO RMS Displacement 0.028917 0.001200 NO Predicted change in Energy=-2.925196D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 8 13:02:28 2024, MaxMem= 536870912 cpu: 0.0 elap: 0.0 (Enter /opt/shared/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.491648 2.117149 0.000000 2 1 0 -5.550699 1.707252 -0.000000 --------------------------------------------------------------------- Stoichiometry CH(1+) Framework group C*V[C*(HC)] Deg. of freedom 1 Full point group C*V NOp 4 RotChk: IX=0 Diff= 8.93D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.162229 2 1 0 0.000000 -0.000000 -0.973377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 421.5021399 421.5021399 Leave Link 202 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 2.7959186219 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 2 NActive= 2 NUniq= 2 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. R6Disp: Grimme-D2 Dispersion energy= -0.0000014197 Hartrees. Nuclear repulsion after empirical dispersion term = 2.7959172022 Hartrees. Leave Link 301 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1 (Enter /opt/shared/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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 45 RedAO= T EigKep= 1.33D-03 NBF= 21 4 10 10 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10 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= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2 (Enter /opt/shared/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l401.exe) Initial guess from the checkpoint file: "wfn_etileno.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Mon Jul 8 13:02:29 2024, MaxMem= 536870912 cpu: 0.4 elap: 0.1 (Enter /opt/shared/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=4567428. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536719278 LenY= 536716236 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. Cycle 1 Pass 1 IDiag 1: E= -38.0787299574279 DIIS: error= 1.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.0787299574279 IErMin= 1 ErrMin= 1.79D-03 ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-05 BMatP= 8.87D-05 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.354 Goal= None Shift= 0.000 GapD= 0.354 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.77D-04 MaxDP=5.29D-03 OVMax= 3.27D-03 Cycle 2 Pass 1 IDiag 1: E= -38.0788031503033 Delta-E= -0.000073192875 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.0788031503033 IErMin= 2 ErrMin= 2.19D-04 ErrMax= 2.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 8.87D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Coeff-Com: -0.565D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.564D-01 0.106D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=5.44D-05 MaxDP=8.54D-04 DE=-7.32D-05 OVMax= 8.45D-04 Cycle 3 Pass 1 IDiag 1: E= -38.0788050718346 Delta-E= -0.000001921531 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.0788050718346 IErMin= 3 ErrMin= 4.18D-05 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-03-0.157D+00 0.116D+01 Coeff: -0.781D-03-0.157D+00 0.116D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=2.21D-04 DE=-1.92D-06 OVMax= 2.55D-04 Cycle 4 Pass 1 IDiag 1: E= -38.0788051861012 Delta-E= -0.000000114267 Rises=F Damp=F DIIS: error= 7.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.0788051861012 IErMin= 4 ErrMin= 7.99D-06 ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 4.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02-0.433D-02-0.168D+00 0.117D+01 Coeff: 0.136D-02-0.433D-02-0.168D+00 0.117D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=4.88D-05 DE=-1.14D-07 OVMax= 5.31D-05 Cycle 5 Pass 1 IDiag 1: E= -38.0788051896595 Delta-E= -0.000000003558 Rises=F Damp=F DIIS: error= 6.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.0788051896595 IErMin= 5 ErrMin= 6.62D-07 ErrMax= 6.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.139D-02 0.242D-02-0.108D+00 0.110D+01 Coeff: -0.111D-03 0.139D-02 0.242D-02-0.108D+00 0.110D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=3.38D-06 DE=-3.56D-09 OVMax= 4.04D-06 Cycle 6 Pass 1 IDiag 1: E= -38.0788051896850 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 9.40D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.0788051896850 IErMin= 6 ErrMin= 9.40D-08 ErrMax= 9.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-13 BMatP= 1.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-04 0.471D-03 0.186D-02-0.295D-01 0.141D+00 0.886D+00 Coeff: -0.331D-04 0.471D-03 0.186D-02-0.295D-01 0.141D+00 0.886D+00 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=2.91D-07 DE=-2.55D-11 OVMax= 3.43D-07 Cycle 7 Pass 1 IDiag 1: E= -38.0788051896854 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.0788051896854 IErMin= 7 ErrMin= 1.78D-08 ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-15 BMatP= 3.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-05-0.434D-04-0.624D-04 0.334D-02-0.337D-01-0.651D-02 Coeff-Com: 0.104D+01 Coeff: 0.172D-05-0.434D-04-0.624D-04 0.334D-02-0.337D-01-0.651D-02 Coeff: 0.104D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=5.01D-09 MaxDP=5.67D-08 DE=-3.69D-13 OVMax= 3.81D-08 SCF Done: E(RwB97XD) = -38.0788051897 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0035 KE= 3.794678504253D+01 PE=-9.148903739530D+01 EE= 1.266752996090D+01 Leave Link 502 at Mon Jul 8 13:02:30 2024, MaxMem= 536870912 cpu: 2.9 elap: 0.7 (Enter /opt/shared/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jul 8 13:02:30 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2 (Enter /opt/shared/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 8 13:02:30 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 3.8 elap: 1.0 (Enter /opt/shared/g16/l716.exe) Dipole =-9.35496831D-17 2.03718158D-16-5.78604790D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323939 0.000125378 0.000000000 2 1 -0.000323939 -0.000125378 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323939 RMS 0.000200546 Leave Link 716 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Red2BG is reusing G-inverse. Internal Forces: Max 0.000347356 RMS 0.000347356 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34736D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.12D-04 DEPred=-2.93D-04 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 8.4853D-01 1.2268D-01 Trust test= 7.26D-01 RLast= 4.09D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.26555 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.26555 RFO step: Lambda= 0.00000000D+00 EMin= 2.65545561D-01 Quartic linear search produced a step of -0.03019. Iteration 1 RMS(Cart)= 0.00087307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 5.76D-04 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14599 0.00035 0.00123 0.00000 0.00123 2.14722 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000347 0.000300 NO Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-2.264704D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.491344 2.117267 0.000000 2 1 0 -5.551003 1.707134 -0.000000 --------------------------------------------------------------------- Stoichiometry CH(1+) Framework group C*V[C*(HC)] Deg. of freedom 1 Full point group C*V NOp 4 RotChk: IX=0 Diff= 4.07D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.162323 2 1 0 -0.000000 0.000000 -0.973937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 421.0175272 421.0175272 Leave Link 202 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 2.7943108870 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 2 NActive= 2 NUniq= 2 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. R6Disp: Grimme-D2 Dispersion energy= -0.0000014246 Hartrees. Nuclear repulsion after empirical dispersion term = 2.7943094624 Hartrees. Leave Link 301 at Mon Jul 8 13:02:31 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1 (Enter /opt/shared/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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 45 RedAO= T EigKep= 1.33D-03 NBF= 21 4 10 10 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10 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= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jul 8 13:02:32 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2 (Enter /opt/shared/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 8 13:02:32 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l401.exe) Initial guess from the checkpoint file: "wfn_etileno.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Mon Jul 8 13:02:32 2024, MaxMem= 536870912 cpu: 0.4 elap: 0.1 (Enter /opt/shared/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=4567428. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536719278 LenY= 536716236 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. Cycle 1 Pass 1 IDiag 1: E= -38.0788053326449 DIIS: error= 5.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.0788053326449 IErMin= 1 ErrMin= 5.52D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=8.94D-06 MaxDP=1.72D-04 OVMax= 1.00D-04 Cycle 2 Pass 1 IDiag 1: E= -38.0788054020263 Delta-E= -0.000000069381 Rises=F Damp=F DIIS: error= 6.69D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.0788054020263 IErMin= 2 ErrMin= 6.69D-06 ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 8.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-01 0.106D+01 Coeff: -0.581D-01 0.106D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.79D-05 DE=-6.94D-08 OVMax= 2.63D-05 Cycle 3 Pass 1 IDiag 1: E= -38.0788054038732 Delta-E= -0.000000001847 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.0788054038732 IErMin= 3 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-04-0.165D+00 0.116D+01 Coeff: -0.372D-04-0.165D+00 0.116D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=4.01D-07 MaxDP=6.81D-06 DE=-1.85D-09 OVMax= 7.85D-06 Cycle 4 Pass 1 IDiag 1: E= -38.0788054039819 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.0788054039819 IErMin= 4 ErrMin= 2.52D-07 ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 3.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-02-0.392D-02-0.160D+00 0.116D+01 Coeff: 0.137D-02-0.392D-02-0.160D+00 0.116D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=7.59D-08 MaxDP=1.48D-06 DE=-1.09D-10 OVMax= 1.60D-06 Cycle 5 Pass 1 IDiag 1: E= -38.0788054039851 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.0788054039851 IErMin= 5 ErrMin= 2.50D-08 ErrMax= 2.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-14 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-04 0.115D-02-0.115D-01-0.200D-01 0.103D+01 Coeff: -0.300D-04 0.115D-02-0.115D-01-0.200D-01 0.103D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=8.89D-08 DE=-3.20D-12 OVMax= 1.26D-07 SCF Done: E(RwB97XD) = -38.0788054040 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0035 KE= 3.794605647571D+01 PE=-9.148565549119D+01 EE= 1.266648414912D+01 Leave Link 502 at Mon Jul 8 13:02:33 2024, MaxMem= 536870912 cpu: 2.7 elap: 0.7 (Enter /opt/shared/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Jul 8 13:02:33 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2 (Enter /opt/shared/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 8 13:02:33 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 3.8 elap: 1.0 (Enter /opt/shared/g16/l716.exe) Dipole = 2.18507129D-17-1.30672981D-16-5.78568784D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000021 -0.000000008 0.000000000 2 1 0.000000021 0.000000008 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000021 RMS 0.000000013 Leave Link 716 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Red2BG is reusing G-inverse. Internal Forces: Max 0.000000023 RMS 0.000000023 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22522D-07 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -2.14D-07 DEPred=-2.26D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.23D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.28134 ITU= 0 1 Eigenvalues --- 0.28134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.80411242D-15. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -2.14D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8005286523D-07 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 1.72D-06 Info= 0 Equed=N FErr= 8.88D-16 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 0.99994 0.00006 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.73D-08 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 4.45D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14722 -0.00000 -0.00000 0.00000 -0.00000 2.14722 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.014880D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 2 0.154 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.491344 2.117267 -0.000000 2 1 0 -5.551003 1.707134 0.000000 --------------------------------------------------------------------- Stoichiometry CH(1+) Framework group C*V[C*(HC)] Deg. of freedom 1 Full point group C*V NOp 4 RotChk: IX=0 Diff= 1.91D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.162323 2 1 0 0.000000 0.000000 -0.973937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 421.0175272 421.0175272 Leave Link 202 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -10.90954 -1.13858 -0.80304 Alpha virt. eigenvalues -- -0.45011 -0.45011 -0.13292 0.00696 0.04469 Alpha virt. eigenvalues -- 0.04469 0.06013 0.20133 0.31235 0.31235 Alpha virt. eigenvalues -- 0.41216 0.41216 0.68297 0.79355 0.79355 Alpha virt. eigenvalues -- 0.97783 1.11448 1.11448 1.13926 1.21052 Alpha virt. eigenvalues -- 2.18511 2.21340 2.21340 2.29336 2.29336 Alpha virt. eigenvalues -- 2.33104 2.33104 2.58283 2.59391 2.59391 Alpha virt. eigenvalues -- 2.74543 2.74543 3.21743 3.25509 3.25509 Alpha virt. eigenvalues -- 3.52396 3.52396 4.30092 4.30092 4.39497 Alpha virt. eigenvalues -- 4.76530 21.24500 Condensed to atoms (all electrons): 1 2 1 C 4.908721 0.312939 2 H 0.312939 0.465401 Mulliken charges: 1 1 C 0.778340 2 H 0.221660 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 Electronic spatial extent (au): = 12.9480 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.4706 Tot= 1.4706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8681 YY= -3.8681 ZZ= -4.3638 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1652 YY= 0.1652 ZZ= -0.3305 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -3.4217 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3342 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.3342 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.8588 YYYY= -2.8588 ZZZZ= -7.4483 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -0.9529 XXZZ= -2.0719 YYZZ= -2.0719 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.794309462383D+00 E-N=-9.148565578537D+01 KE= 3.794605647571D+01 Symmetry A1 KE= 3.794605647571D+01 Symmetry A2 KE= 1.209583075761D-31 Symmetry B1 KE= 4.461930195349D-31 Symmetry B2 KE= 2.160649071526D-31 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 8 13:02:34 2024, MaxMem= 536870912 cpu: 0.5 elap: 0.2 (Enter /opt/shared/g16/l9999.exe) 1\1\GINC-IQ01\FOpt\RwB97XD\def2TZVPP\C1H1(1+)\NVILLEGAS\08-Jul-2024\0\ \#p wb97xd/def2tzvpp opt freq int=ultrafine\\opt O2 in gas phase\\1,1\ C,-4.4913437917,2.1172665757,0.\H,-5.5510032037,1.7071344336,0.\\Versi on=ES64L-G16RevB.01\State=1-SG\HF=-38.0788054\RMSD=6.732e-09\RMSF=1.30 0e-08\Dipole=-0.5395648,-0.208834,0.\Quadrupole=-0.1976927,0.0748371,0 .1228556,-0.1240655,0.,0.\PG=C*V [C*(H1C1)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Leave Link 9999 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 Job cpu time: 0 days 0 hours 0 minutes 39.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 8 13:02:37 2024. (Enter /opt/shared/g16/l1.exe) Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l101.exe) Structure from the checkpoint file: "wfn_etileno.chk" ------------------- opt O2 in gas phase ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-4.4913437917,2.1172665757,0. H,0,-5.5510032037,1.7071344336,0. Recover connectivity data from disk. ITRead= 0 0 MicOpt= -1 -1 NAtoms= 2 NQM= 2 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 IAtWgt= 12 1 AtmWgt= 12.0000000 1.0078250 NucSpn= 0 1 AtZEff= 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 Leave Link 101 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.8 elap: 0.2 (Enter /opt/shared/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1363 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 Leave Link 103 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.0 elap: 0.0 (Enter /opt/shared/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.491344 2.117267 0.000000 2 1 0 -5.551003 1.707134 0.000000 --------------------------------------------------------------------- Stoichiometry CH(1+) Framework group C*V[C*(HC)] Deg. of freedom 1 Full point group C*V NOp 4 RotChk: IX=0 Diff= 5.10D-16 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.162323 2 1 0 -0.000000 -0.000000 -0.973937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 421.0175272 421.0175272 Leave Link 202 at Mon Jul 8 13:02:37 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 68 primitive gaussians, 51 cartesian basis functions 3 alpha electrons 3 beta electrons nuclear repulsion energy 2.7943108870 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 2 NActive= 2 NUniq= 2 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. R6Disp: Grimme-D2 Dispersion energy= -0.0000014246 Hartrees. Nuclear repulsion after empirical dispersion term = 2.7943094624 Hartrees. Leave Link 301 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 0.3 elap: 0.1 (Enter /opt/shared/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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 45 RedAO= T EigKep= 1.33D-03 NBF= 21 4 10 10 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 10 10 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= 51 51 51 51 51 MxSgAt= 2 MxSgA2= 2. Leave Link 302 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2 (Enter /opt/shared/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l401.exe) Initial guess from the checkpoint file: "wfn_etileno.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 0.4 elap: 0.1 (Enter /opt/shared/g16/l502.exe) Keep R1 ints in memory in symmetry-blocked form, NReq=4567428. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 536870912 LenX= 536719278 LenY= 536716236 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. Cycle 1 Pass 1 IDiag 1: E= -38.0788054039851 DIIS: error= 3.83D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.0788054039851 IErMin= 1 ErrMin= 3.83D-09 ErrMax= 3.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-16 BMatP= 6.12D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.353 Goal= None Shift= 0.000 RMSDP=1.07D-09 MaxDP=1.44D-08 OVMax= 1.64D-08 SCF Done: E(RwB97XD) = -38.0788054040 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0035 KE= 3.794605634882D+01 PE=-9.148565565849D+01 EE= 1.266648444330D+01 Leave Link 502 at Mon Jul 8 13:02:38 2024, MaxMem= 536870912 cpu: 2.2 elap: 0.6 (Enter /opt/shared/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 3 NBE= 3 NFC= 0 NFV= 0 NROrb= 45 NOA= 3 NOB= 3 NVA= 42 NVB= 42 Leave Link 801 at Mon Jul 8 13:02:39 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l1101.exe) Using compressed storage, NAtomX= 2. Will process 3 centers per pass. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425. LDataN: DoStor=T MaxTD1= 7 Len= 274 R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Mon Jul 8 13:02:40 2024, MaxMem= 536870912 cpu: 0.6 elap: 0.2 (Enter /opt/shared/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jul 8 13:02:41 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.1 (Enter /opt/shared/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 2. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 536870628. G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 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= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Leave Link 1110 at Mon Jul 8 13:02:43 2024, MaxMem= 536870912 cpu: 4.1 elap: 1.1 (Enter /opt/shared/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 590 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=4555545. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 536870912 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.40D-15 1.11D-08 XBig12= 2.87D+00 1.34D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.40D-15 1.11D-08 XBig12= 8.26D-02 1.64D-01. 6 vectors produced by pass 2 Test12= 1.40D-15 1.11D-08 XBig12= 9.90D-04 1.70D-02. 6 vectors produced by pass 3 Test12= 1.40D-15 1.11D-08 XBig12= 2.13D-06 6.51D-04. 6 vectors produced by pass 4 Test12= 1.40D-15 1.11D-08 XBig12= 6.01D-09 3.85D-05. 6 vectors produced by pass 5 Test12= 1.40D-15 1.11D-08 XBig12= 1.68D-11 1.82D-06. 3 vectors produced by pass 6 Test12= 1.40D-15 1.11D-08 XBig12= 1.02D-13 1.58D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 39 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 7.67 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. Leave Link 1002 at Mon Jul 8 13:02:45 2024, MaxMem= 536870912 cpu: 3.9 elap: 1.0 (Enter /opt/shared/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -10.90954 -1.13858 -0.80304 Alpha virt. eigenvalues -- -0.45011 -0.45011 -0.13292 0.00696 0.04469 Alpha virt. eigenvalues -- 0.04469 0.06013 0.20133 0.31235 0.31235 Alpha virt. eigenvalues -- 0.41216 0.41216 0.68297 0.79355 0.79355 Alpha virt. eigenvalues -- 0.97783 1.11448 1.11448 1.13926 1.21052 Alpha virt. eigenvalues -- 2.18511 2.21340 2.21340 2.29336 2.29336 Alpha virt. eigenvalues -- 2.33104 2.33104 2.58283 2.59391 2.59391 Alpha virt. eigenvalues -- 2.74543 2.74543 3.21743 3.25509 3.25509 Alpha virt. eigenvalues -- 3.52396 3.52396 4.30092 4.30092 4.39497 Alpha virt. eigenvalues -- 4.76530 21.24500 Condensed to atoms (all electrons): 1 2 1 C 4.908721 0.312939 2 H 0.312939 0.465401 Mulliken charges: 1 1 C 0.778340 2 H 0.221660 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 APT charges: 1 1 C 0.686507 2 H 0.313493 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 Electronic spatial extent (au): = 12.9480 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.4706 Tot= 1.4706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8681 YY= -3.8681 ZZ= -4.3638 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1652 YY= 0.1652 ZZ= -0.3305 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -3.4217 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3342 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.3342 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.8588 YYYY= -2.8588 ZZZZ= -7.4483 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -0.9529 XXZZ= -2.0719 YYZZ= -2.0719 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.794309462383D+00 E-N=-9.148565558148D+01 KE= 3.794605634882D+01 Symmetry A1 KE= 3.794605634882D+01 Symmetry A2 KE= 1.345154760085D-32 Symmetry B1 KE= 6.822705917071D-32 Symmetry B2 KE= 9.059647312781D-31 Exact polarizability: 7.276 0.000 7.276 0.000 0.000 8.455 Approx polarizability: 7.183 -0.000 7.183 0.000 -0.000 7.461 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jul 8 13:02:45 2024, MaxMem= 536870912 cpu: 0.5 elap: 0.2 (Enter /opt/shared/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 431 LenC2= 154 LenP2D= 425. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Jul 8 13:02:45 2024, MaxMem= 536870912 cpu: 0.8 elap: 0.2 (Enter /opt/shared/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jul 8 13:02:45 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Mon Jul 8 13:02:48 2024, MaxMem= 536870912 cpu: 10.2 elap: 2.6 (Enter /opt/shared/g16/l716.exe) Dipole = 1.42902306D-17-1.09964054D-16-5.78568721D-01 Polarizability= 7.27555113D+00 3.95241557D-16 7.27555113D+00 7.57611709D-12 7.54980333D-13 8.45494240D+00 Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0014 -0.0007 50.8414 50.8414 2825.7306 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0045497 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 SG Frequencies -- 2825.7306 Red. masses -- 1.0848 Frc consts -- 5.1035 IR Inten -- 1.3499 Atom AN X Y Z 1 6 -0.00 0.00 -0.08 2 1 0.00 -0.00 1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 13.00783 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 4.28662 4.28662 X 0.00000 -0.57038 0.82138 Y -0.00000 0.82138 0.57038 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 20.20566 Rotational constant (GHZ): 421.017527 Zero-point vibrational energy 16901.6 (Joules/Mol) 4.03958 (Kcal/Mol) Vibrational temperatures: 4065.60 (Kelvin) Zero-point correction= 0.006437 (Hartree/Particle) Thermal correction to Energy= 0.008798 Thermal correction to Enthalpy= 0.009742 Thermal correction to Gibbs Free Energy= -0.009726 Sum of electronic and zero-point Energies= -38.072368 Sum of electronic and thermal Energies= -38.070007 Sum of electronic and thermal Enthalpies= -38.069063 Sum of electronic and thermal Free Energies= -38.088531 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.521 4.968 40.974 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.638 Rotational 0.592 1.987 7.336 Vibrational 4.040 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.297637D+05 4.473687 10.301045 Total V=0 0.272097D+08 7.434723 17.119083 Vib (Bot) 0.109387D-02 -2.961036 -6.818037 Vib (V=0) 0.100000D+01 0.000001 0.000001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.184400D+07 6.265761 14.427448 Rotational 0.147558D+02 1.168962 2.691634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000023 -0.000000009 -0.000000000 2 1 0.000000023 0.000000009 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000023 RMS 0.000000014 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.244350D+00 2 0.945385D-01 0.366813D-01 3 0.000000D+00 0.000000D+00 0.909469D-04 4 -0.244350D+00 -0.945385D-01 0.000000D+00 0.244350D+00 5 -0.945385D-01 -0.366813D-01 0.000000D+00 0.945385D-01 0.366813D-01 6 0.000000D+00 0.000000D+00 -0.909469D-04 0.000000D+00 0.000000D+00 6 6 0.909469D-04 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 1 0.280941D+00 Leave Link 716 at Mon Jul 8 13:02:48 2024, MaxMem= 536870912 cpu: 0.2 elap: 0.1 (Enter /opt/shared/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000000024 RMS 0.000000024 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 0.28094 ITU= 0 Eigenvalues --- 0.28094 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.01D-08 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.041012D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jul 8 13:02:48 2024, MaxMem= 536870912 cpu: 0.1 elap: 0.0 (Enter /opt/shared/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.578569D+00 0.147057D+01 0.490531D+01 x -0.539565D+00 -0.137144D+01 -0.457462D+01 y -0.208834D+00 -0.530803D+00 -0.177057D+01 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 0.766868D+01 0.113638D+01 0.126439D+01 aniso 0.117939D+01 0.174768D+00 0.194455D+00 xx 0.830129D+01 0.123012D+01 0.136870D+01 yx 0.397002D+00 0.588296D-01 0.654568D-01 yy 0.742921D+01 0.110089D+01 0.122491D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.727555D+01 0.107813D+01 0.119958D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -2.45259563 6.33677730 6.47105743 1 -2.45259563 6.33677730 8.61827735 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.578569D+00 0.147057D+01 0.490531D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.578569D+00 0.147057D+01 0.490531D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.766868D+01 0.113638D+01 0.126439D+01 aniso 0.117939D+01 0.174768D+00 0.194455D+00 xx 0.727555D+01 0.107813D+01 0.119958D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.727555D+01 0.107813D+01 0.119958D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.845494D+01 0.125289D+01 0.139403D+01 ---------------------------------------------------------------------- 1\1\GINC-IQ01\Freq\RwB97XD\def2TZVPP\C1H1(1+)\NVILLEGAS\08-Jul-2024\0\ \#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Fre q\\opt O2 in gas phase\\1,1\C,-4.4913437917,2.1172665757,0.\H,-5.55100 32037,1.7071344336,0.\\Version=ES64L-G16RevB.01\State=1-SG\HF=-38.0788 054\RMSD=1.068e-09\RMSF=1.396e-08\ZeroPoint=0.0064375\Thermal=0.008798 \Dipole=-0.5395648,-0.2088339,0.\DipoleDeriv=0.8475295,0.1010525,0.,0. 1010525,0.6255514,0.,0.,0.,0.5864398,0.1524705,-0.1010525,0.,-0.101052 5,0.3744486,0.,0.,0.,0.4135602\Polar=8.3012862,0.397002,7.4292074,0.,0 .,7.2755511\Quadrupole=-0.1976928,0.0748371,0.1228556,-0.1240655,0.,0. \PG=C*V [C*(H1C1)]\NImag=0\\0.24435037,0.09453853,0.03668128,0.,0.,0.0 0009095,-0.24435037,-0.09453853,0.,0.24435037,-0.09453853,-0.03668128, 0.,0.09453853,0.03668128,0.,0.,-0.00009095,0.,0.,0.00009095\\0.0000000 2,0.,0.,-0.00000002,0.,0.\\\@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 25.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 8 13:02:48 2024.