Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385423/Gau-17376.inp" -scrdir="/scratch/webmo-1704971/385423/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17377. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- C2H2 acetylene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.2009 -0.02669 0. H 2.29063 -0.0509 0. H -1.08973 0.02422 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(2,3) 1.09 estimate D2E/DX2 ! ! A1 L(2,1,4,-3,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-3,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,4,-2,-2) 180.0 estimate D2E/DX2 ! ! A4 L(1,2,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.200904 -0.026687 0.000000 3 1 0 2.290634 -0.050903 0.000000 4 1 0 -1.089731 0.024216 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.201200 0.000000 3 H 2.291200 1.090000 0.000000 4 H 1.090000 2.291200 3.381200 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.600600 2 6 0 0.000000 0.000000 -0.600600 3 1 0 -0.000000 -0.000000 -1.690600 4 1 0 -0.000000 -0.000000 1.690600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.0512803 35.0512803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.6132954425 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.02D-04 NBF= 17 2 7 7 2 17 7 7 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 2 17 7 7 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=16749224. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -77.3568794769 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.18537 -10.18293 -0.75988 -0.56779 -0.50000 Alpha occ. eigenvalues -- -0.30043 -0.30043 Alpha virt. eigenvalues -- 0.01195 0.01195 0.01837 0.01946 0.06677 Alpha virt. eigenvalues -- 0.06677 0.06880 0.13097 0.13300 0.13300 Alpha virt. eigenvalues -- 0.17590 0.20727 0.34690 0.38690 0.50951 Alpha virt. eigenvalues -- 0.50951 0.58476 0.58476 0.59467 0.59467 Alpha virt. eigenvalues -- 0.68984 0.69157 0.73710 0.73710 0.78043 Alpha virt. eigenvalues -- 0.86552 0.88299 0.88299 0.98135 1.11871 Alpha virt. eigenvalues -- 1.11871 1.32484 1.67728 1.83684 1.83684 Alpha virt. eigenvalues -- 2.13674 2.13674 2.52455 2.55556 2.76067 Alpha virt. eigenvalues -- 2.76067 2.83782 2.92528 2.92528 2.94720 Alpha virt. eigenvalues -- 3.04894 3.04894 3.18707 3.18707 3.29030 Alpha virt. eigenvalues -- 3.37291 3.37291 3.52134 3.75858 3.83310 Alpha virt. eigenvalues -- 3.83310 4.72590 23.43284 24.72535 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.785861 0.989153 -0.003463 0.384228 2 C 0.989153 4.785861 0.384228 -0.003463 3 H -0.003463 0.384228 0.462632 0.000826 4 H 0.384228 -0.003463 0.000826 0.462632 Mulliken charges: 1 1 C -0.155778 2 C -0.155778 3 H 0.155778 4 H 0.155778 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 Electronic spatial extent (au): = 61.6167 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9008 YY= -13.9008 ZZ= -6.8272 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3579 YY= -2.3579 ZZ= 4.7157 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.7817 YYYY= -17.7817 ZZZZ= -37.7392 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.9272 XXZZ= -13.0006 YYZZ= -13.0006 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.461329544251D+01 E-N=-2.285613232331D+02 KE= 7.690938709570D+01 Symmetry AG KE= 3.805378682371D+01 Symmetry B1G KE= 1.709083619027D-34 Symmetry B2G KE= 1.980521747133D-30 Symmetry B3G KE= 1.064870956361D-30 Symmetry AU KE= 5.360648807920D-34 Symmetry B1U KE= 3.438492481550D+01 Symmetry B2U KE= 2.235337728246D+00 Symmetry B3U KE= 2.235337728246D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008475703 0.000188349 -0.000000000 2 6 0.008475703 -0.000188349 -0.000000000 3 1 -0.019118797 0.000424862 0.000000000 4 1 0.019118797 -0.000424862 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019118797 RMS 0.008539925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019123517 RMS 0.010985375 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.04222 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00000 0.00235 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.34813 Eigenvalues --- 0.34813 1.04222 RFO step: Lambda=-2.19635169D-03 EMin= 2.34830173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03201894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26994 -0.01065 0.00000 -0.01019 -0.01019 2.25975 R2 2.05980 -0.01912 0.00000 -0.05459 -0.05459 2.00521 R3 2.05980 -0.01912 0.00000 -0.05459 -0.05459 2.00521 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019124 0.000450 NO RMS Force 0.010985 0.000300 NO Maximum Displacement 0.059670 0.001800 NO RMS Displacement 0.032019 0.001200 NO Predicted change in Energy=-1.104835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002696 -0.000060 -0.000000 2 6 0 1.198207 -0.026627 0.000000 3 1 0 2.259058 -0.050201 0.000000 4 1 0 -1.058155 0.023515 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.195806 0.000000 3 H 2.256919 1.061113 0.000000 4 H 1.061113 2.256919 3.318032 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.597903 2 6 0 0.000000 0.000000 -0.597903 3 1 0 -0.000000 -0.000000 -1.659016 4 1 0 -0.000000 -0.000000 1.659016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.7728213 35.7728213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.8885057416 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 9.96D-05 NBF= 17 2 7 7 2 17 7 7 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 2 17 7 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385423/Gau-17377.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=16749224. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -77.3579189839 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001854610 -0.000041214 -0.000000000 2 6 -0.001854610 0.000041214 -0.000000000 3 1 0.001661816 -0.000036929 0.000000000 4 1 -0.001661816 0.000036929 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854610 RMS 0.001016880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001662226 RMS 0.000891482 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.04D-03 DEPred=-1.10D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 5.0454D-01 2.3361D-01 Trust test= 9.41D-01 RLast= 7.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.03652 R2 -0.00103 0.36455 R3 -0.00103 0.01642 0.36455 A1 0.00000 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00000 0.00235 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00235 A4 -0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.34813 Eigenvalues --- 0.38096 1.03652 RFO step: Lambda=-9.09359879D-07 EMin= 2.34830173D-03 Quartic linear search produced a step of -0.07036. Iteration 1 RMS(Cart)= 0.00212385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25975 -0.00019 0.00072 -0.00092 -0.00020 2.25955 R2 2.00521 0.00166 0.00384 0.00023 0.00407 2.00928 R3 2.00521 0.00166 0.00384 0.00023 0.00407 2.00928 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.003971 0.001800 NO RMS Displacement 0.002124 0.001200 NO Predicted change in Energy=-7.236331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002749 -0.000061 -0.000000 2 6 0 1.198155 -0.026626 0.000000 3 1 0 2.261160 -0.050248 0.000000 4 1 0 -1.060256 0.023561 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.195701 0.000000 3 H 2.258969 1.063267 0.000000 4 H 1.063267 2.258969 3.322236 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.597851 2 6 0 0.000000 0.000000 -0.597851 3 1 0 0.000000 -0.000000 -1.661118 4 1 0 -0.000000 -0.000000 1.661118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.7410369 35.7410369 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.8750216707 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 9.96D-05 NBF= 17 2 7 7 2 17 7 7 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 2 17 7 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385423/Gau-17377.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=16749224. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -77.3579256918 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095906 0.000002131 -0.000000000 2 6 0.000095906 -0.000002131 -0.000000000 3 1 -0.000013865 0.000000308 0.000000000 4 1 0.000013865 -0.000000308 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095906 RMS 0.000039570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000082061 RMS 0.000031890 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.71D-06 DEPred=-7.24D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-03 DXNew= 5.0454D-01 1.7282D-02 Trust test= 9.27D-01 RLast= 5.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.03951 R2 -0.00849 0.37971 R3 -0.00849 0.03158 0.37971 A1 0.00000 -0.00000 -0.00000 0.00235 A2 0.00000 -0.00000 -0.00000 0.00000 0.00235 A3 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00235 ITU= 1 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.34813 Eigenvalues --- 0.41106 1.03974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.95691880D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99166 0.00834 Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25955 0.00008 0.00000 0.00008 0.00008 2.25963 R2 2.00928 -0.00001 -0.00003 0.00000 -0.00003 2.00925 R3 2.00928 -0.00001 -0.00003 0.00000 -0.00003 2.00925 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.662749D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1957 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0633 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0633 -DE/DX = 0.0 ! ! A1 L(2,1,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002749 -0.000061 -0.000000 2 6 0 1.198155 -0.026626 0.000000 3 1 0 2.261160 -0.050248 0.000000 4 1 0 -1.060256 0.023561 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.195701 0.000000 3 H 2.258969 1.063267 0.000000 4 H 1.063267 2.258969 3.322236 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.597851 2 6 0 0.000000 0.000000 -0.597851 3 1 0 0.000000 -0.000000 -1.661118 4 1 0 -0.000000 -0.000000 1.661118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.7410369 35.7410369 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.18189 -10.17933 -0.76198 -0.57479 -0.50640 Alpha occ. eigenvalues -- -0.30167 -0.30167 Alpha virt. eigenvalues -- 0.01276 0.01276 0.01826 0.02206 0.06669 Alpha virt. eigenvalues -- 0.06669 0.07153 0.13357 0.13357 0.13756 Alpha virt. eigenvalues -- 0.17809 0.21220 0.34907 0.38818 0.50910 Alpha virt. eigenvalues -- 0.50910 0.58431 0.58431 0.59480 0.59480 Alpha virt. eigenvalues -- 0.69077 0.69264 0.73895 0.73895 0.79216 Alpha virt. eigenvalues -- 0.86798 0.88354 0.88354 1.00479 1.12482 Alpha virt. eigenvalues -- 1.12482 1.30492 1.69224 1.86679 1.86679 Alpha virt. eigenvalues -- 2.16179 2.16179 2.53793 2.59915 2.76692 Alpha virt. eigenvalues -- 2.76692 2.84352 2.91378 2.91378 2.95410 Alpha virt. eigenvalues -- 3.06097 3.06097 3.18524 3.18524 3.31509 Alpha virt. eigenvalues -- 3.37560 3.37560 3.54281 3.76787 3.83626 Alpha virt. eigenvalues -- 3.83626 4.77024 23.46319 24.76467 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.770892 0.989367 -0.006504 0.391164 2 C 0.989367 4.770892 0.391164 -0.006504 3 H -0.006504 0.391164 0.469565 0.000855 4 H 0.391164 -0.006504 0.000855 0.469565 Mulliken charges: 1 1 C -0.144919 2 C -0.144919 3 H 0.144919 4 H 0.144919 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 Electronic spatial extent (au): = 60.7591 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8082 YY= -13.8082 ZZ= -6.9980 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2701 YY= -2.2701 ZZ= 4.5401 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.5838 YYYY= -17.5838 ZZZZ= -37.8234 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.8613 XXZZ= -12.6571 YYZZ= -12.6571 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.487502167074D+01 E-N=-2.291525948405D+02 KE= 7.701108695830D+01 Symmetry AG KE= 3.811493799992D+01 Symmetry B1G KE= 2.674375880120D-34 Symmetry B2G KE= 1.204081873587D-30 Symmetry B3G KE= 2.283458401736D-30 Symmetry AU KE= 6.103377360955D-34 Symmetry B1U KE= 3.441926432227D+01 Symmetry B2U KE= 2.238442318056D+00 Symmetry B3U KE= 2.238442318056D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H2\ESSELMAN\05-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2 acetylene\\0,1\C,0.0027486 416,-0.0000610804,0.\C,1.1981548784,-0.026625661,0.\H,2.2611598996,-0. 0502479926,0.\H,-1.0602563796,0.0235612511,0.\\Version=ES64L-G16RevC.0 1\State=1-SGG\HF=-77.3579257\RMSD=1.634e-09\RMSF=3.957e-05\Dipole=0.,0 .,0.\Quadrupole=3.3729868,-1.6852438,-1.687743,-0.1124607,0.,0.\PG=D*H [C*(H1C1.C1H1)]\\@ The archive entry for this job was punched. Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 0 minutes 57.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:54:40 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385423/Gau-17377.chk" -------------- C2H2 acetylene -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0027486416,-0.0000610804,0. C,0,1.1981548784,-0.026625661,0. H,0,2.2611598996,-0.0502479926,0. H,0,-1.0602563796,0.0235612511,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1957 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0633 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0633 calculate D2E/DX2 analytically ! ! A1 L(2,1,4,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(2,1,4,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A4 L(1,2,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002749 -0.000061 -0.000000 2 6 0 1.198155 -0.026626 0.000000 3 1 0 2.261160 -0.050248 0.000000 4 1 0 -1.060256 0.023561 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.195701 0.000000 3 H 2.258969 1.063267 0.000000 4 H 1.063267 2.258969 3.322236 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.597851 2 6 0 0.000000 -0.000000 -0.597851 3 1 0 0.000000 0.000000 -1.661118 4 1 0 -0.000000 0.000000 1.661118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.7410369 35.7410369 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 7 symmetry adapted cartesian basis functions of B2G symmetry. There are 7 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.8750216707 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 9.96D-05 NBF= 17 2 7 7 2 17 7 7 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7 2 17 7 7 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385423/Gau-17377.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=16749224. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -77.3579256918 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 66 NOA= 7 NOB= 7 NVA= 59 NVB= 59 **** Warning!!: The largest alpha MO coefficient is 0.51753728D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=16696955. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.59D-15 1.11D-08 XBig12= 3.74D+01 3.96D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.59D-15 1.11D-08 XBig12= 2.03D+01 1.62D+00. 9 vectors produced by pass 2 Test12= 4.59D-15 1.11D-08 XBig12= 6.43D-01 2.32D-01. 9 vectors produced by pass 3 Test12= 4.59D-15 1.11D-08 XBig12= 2.76D-03 1.27D-02. 9 vectors produced by pass 4 Test12= 4.59D-15 1.11D-08 XBig12= 8.52D-06 9.66D-04. 7 vectors produced by pass 5 Test12= 4.59D-15 1.11D-08 XBig12= 1.54D-08 3.55D-05. 4 vectors produced by pass 6 Test12= 4.59D-15 1.11D-08 XBig12= 1.32D-11 1.10D-06. 1 vectors produced by pass 7 Test12= 4.59D-15 1.11D-08 XBig12= 1.25D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 57 with 9 vectors. Isotropic polarizability for W= 0.000000 20.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.18189 -10.17933 -0.76198 -0.57479 -0.50640 Alpha occ. eigenvalues -- -0.30167 -0.30167 Alpha virt. eigenvalues -- 0.01276 0.01276 0.01826 0.02206 0.06669 Alpha virt. eigenvalues -- 0.06669 0.07153 0.13357 0.13357 0.13756 Alpha virt. eigenvalues -- 0.17809 0.21220 0.34907 0.38818 0.50910 Alpha virt. eigenvalues -- 0.50910 0.58431 0.58431 0.59480 0.59480 Alpha virt. eigenvalues -- 0.69077 0.69264 0.73895 0.73895 0.79216 Alpha virt. eigenvalues -- 0.86798 0.88354 0.88354 1.00479 1.12482 Alpha virt. eigenvalues -- 1.12482 1.30492 1.69224 1.86679 1.86679 Alpha virt. eigenvalues -- 2.16179 2.16179 2.53793 2.59915 2.76692 Alpha virt. eigenvalues -- 2.76692 2.84352 2.91378 2.91378 2.95410 Alpha virt. eigenvalues -- 3.06097 3.06097 3.18524 3.18524 3.31509 Alpha virt. eigenvalues -- 3.37560 3.37560 3.54281 3.76787 3.83626 Alpha virt. eigenvalues -- 3.83626 4.77024 23.46319 24.76467 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.770892 0.989367 -0.006504 0.391164 2 C 0.989367 4.770892 0.391164 -0.006504 3 H -0.006504 0.391164 0.469565 0.000855 4 H 0.391164 -0.006504 0.000855 0.469565 Mulliken charges: 1 1 C -0.144919 2 C -0.144919 3 H 0.144919 4 H 0.144919 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 APT charges: 1 1 C -0.222814 2 C -0.222814 3 H 0.222814 4 H 0.222814 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 Electronic spatial extent (au): = 60.7591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8082 YY= -13.8082 ZZ= -6.9980 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2701 YY= -2.2701 ZZ= 4.5401 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.5838 YYYY= -17.5838 ZZZZ= -37.8234 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.8613 XXZZ= -12.6571 YYZZ= -12.6571 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.487502167074D+01 E-N=-2.291525951826D+02 KE= 7.701108708779D+01 Symmetry AG KE= 3.811493803191D+01 Symmetry B1G KE= 9.212398218573D-34 Symmetry B2G KE= 5.717420924818D-31 Symmetry B3G KE= 1.867353179320D-31 Symmetry AU KE= 7.806968331253D-34 Symmetry B1U KE= 3.441926434564D+01 Symmetry B2U KE= 2.238442355123D+00 Symmetry B3U KE= 2.238442355123D+00 Exact polarizability: 15.642 0.000 15.642 -0.000 -0.000 30.755 Approx polarizability: 19.816 0.000 19.816 -0.000 -0.000 54.265 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5067 -8.5067 -0.0011 -0.0009 -0.0009 628.7484 Low frequencies --- 628.7484 742.3562 742.3562 Diagonal vibrational polarizability: 5.3625545 5.3625545 0.2158204 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PIG PIG PIU Frequencies -- 628.7483 628.7483 742.3562 Red. masses -- 1.5755 1.5755 1.0848 Frc consts -- 0.3670 0.3670 0.3522 IR Inten -- 0.0000 0.0000 109.8154 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.16 -0.00 0.16 -0.01 -0.00 -0.06 -0.00 0.00 2 6 -0.01 -0.16 0.00 -0.16 0.01 -0.00 -0.06 -0.00 0.00 3 1 0.03 0.69 -0.00 0.69 -0.03 0.00 0.70 0.06 0.00 4 1 -0.03 -0.69 0.00 -0.69 0.03 0.00 0.70 0.06 -0.00 4 5 6 PIU SGG SGU Frequencies -- 742.3562 2064.9968 3408.3378 Red. masses -- 1.0848 3.7973 1.0848 Frc consts -- 0.3522 9.5403 7.4249 IR Inten -- 109.8154 0.0000 93.1632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.00 0.00 0.36 -0.00 -0.00 -0.06 2 6 0.00 -0.06 0.00 -0.00 0.00 -0.36 0.00 0.00 -0.06 3 1 -0.06 0.70 -0.00 0.00 -0.00 -0.61 -0.00 -0.00 0.70 4 1 -0.06 0.70 0.00 0.00 -0.00 0.61 0.00 -0.00 0.70 7 SGG Frequencies -- 3509.3396 Red. masses -- 1.2312 Frc consts -- 8.9336 IR Inten -- 0.0000 Atom AN X Y Z 1 6 0.00 0.00 0.10 2 6 0.00 -0.00 -0.10 3 1 -0.00 0.00 0.70 4 1 -0.00 -0.00 -0.70 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 26.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 50.494931 50.494931 X -0.000000 -0.037145 0.999310 Y -0.000000 0.999310 0.037145 Z 1.000000 -0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.71530 Rotational constant (GHZ): 35.741037 Zero-point vibrational energy 70130.4 (Joules/Mol) 16.76156 (Kcal/Mol) Vibrational temperatures: 904.63 904.63 1068.08 1068.08 2971.07 (Kelvin) 4903.84 5049.16 Zero-point correction= 0.026711 (Hartree/Particle) Thermal correction to Energy= 0.029555 Thermal correction to Enthalpy= 0.030499 Thermal correction to Gibbs Free Energy= 0.007745 Sum of electronic and zero-point Energies= -77.331214 Sum of electronic and thermal Energies= -77.328370 Sum of electronic and thermal Enthalpies= -77.327426 Sum of electronic and thermal Free Energies= -77.350180 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.546 8.421 47.890 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.704 Rotational 0.592 1.987 10.860 Vibrational 17.065 3.453 1.326 Q Log10(Q) Ln(Q) Total Bot 0.273785D-03 -3.562590 -8.203167 Total V=0 0.529323D+09 8.723721 20.087109 Vib (Bot) 0.604003D-12 -12.218961 -28.135198 Vib (V=0) 0.116775D+01 0.067350 0.155079 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521562D+07 6.717306 15.467168 Rotational 0.869090D+02 1.939065 4.464862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095918 0.000002132 -0.000000000 2 6 0.000095918 -0.000002132 -0.000000000 3 1 -0.000013861 0.000000308 0.000000000 4 1 0.000013861 -0.000000308 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095918 RMS 0.000039575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082077 RMS 0.000031895 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.11247 R2 -0.00670 0.40881 R3 -0.00670 0.00008 0.40881 A1 -0.00000 0.00000 -0.00000 0.05759 A2 -0.00000 -0.00000 0.00000 -0.02067 0.05759 A3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A4 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A3 A4 A3 0.05756 A4 -0.02066 0.05756 ITU= 0 Eigenvalues --- 0.03690 0.03692 0.07822 0.07825 0.40873 Eigenvalues --- 0.40876 1.11260 Angle between quadratic step and forces= 18.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.73D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25955 0.00008 0.00000 0.00007 0.00007 2.25962 R2 2.00928 -0.00001 0.00000 -0.00003 -0.00003 2.00925 R3 2.00928 -0.00001 0.00000 -0.00003 -0.00003 2.00925 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-3.465097D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1957 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0633 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0633 -DE/DX = 0.0 ! ! A1 L(2,1,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.206796D+02 0.306440D+01 0.340960D+01 aniso 0.151137D+02 0.223962D+01 0.249191D+01 xx 0.307479D+02 0.455637D+01 0.506965D+01 yx -0.335694D+00 -0.497447D-01 -0.553485D-01 yy 0.156491D+02 0.231896D+01 0.258020D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.156417D+02 0.231786D+01 0.257897D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H2\ESSELMAN\05-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C2H2 acetylene\\0,1\C,0.0027486416,-0.0000610804,0.\C,1.198 1548784,-0.026625661,0.\H,2.2611598996,-0.0502479926,0.\H,-1.060256379 6,0.0235612511,0.\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-77.3579257 \RMSD=3.062e-10\RMSF=3.957e-05\ZeroPoint=0.0267112\Thermal=0.0295553\E Tot=-77.3283704\HTot=-77.3274262\GTot=-77.3501804\Dipole=0.,0.,0.\Dipo leDeriv=-0.2107807,-0.0004012,0.,-0.0004012,-0.2288258,0.,0.,0.,-0.228 8347,-0.2107807,-0.0004012,0.,-0.0004012,-0.2288258,0.,0.,0.,-0.228834 7,0.2107807,0.0004012,0.,0.0004012,0.2288258,0.,0.,0.,0.2288347,0.2107 807,0.0004012,0.,0.0004012,0.2288258,0.,0.,0.,0.2288347\Polar=30.74791 85,-0.335694,15.6491484,0.,0.,15.6416885\Quadrupole=3.3729869,-1.68524 39,-1.687743,-0.1124607,0.,0.\PG=D*H [C*(H1C1.C1H1)]\NImag=0\\1.533936 43,-0.03308839,0.04569405,0.,0.,0.04495875,-1.12539682,0.02444062,0.,1 .53393643,0.02444062,-0.02611188,0.,-0.03308839,0.04569405,0.,0.,-0.02 556875,0.,0.,0.04495875,0.00677355,-0.00008358,0.,-0.41531316,0.008731 35,0.,0.40861629,-0.00008358,0.00301441,0.,0.00873135,-0.02259658,0.,- 0.00876323,0.01446548,0.,0.,0.00301255,0.,0.,-0.02240255,0.,0.,0.01427 075,-0.41531316,0.00873135,0.,0.00677355,-0.00008358,0.,-0.00007668,0. 00011547,0.,0.40861629,0.00873135,-0.02259658,0.,-0.00008358,0.0030144 1,0.,0.00011547,0.00511669,0.,-0.00876323,0.01446548,0.,0.,-0.02240255 ,0.,0.,0.00301255,0.,0.,0.00511925,0.,0.,0.01427075\\0.00009592,-0.000 00213,0.,-0.00009592,0.00000213,0.,0.00001386,-0.00000031,0.,-0.000013 86,0.00000031,0.\\\@ The archive entry for this job was punched. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:54:43 2026.