Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385436/Gau-61521.inp" -scrdir="/scratch/webmo-1704971/385436/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 61523. 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 6-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; ---- CHON ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. C 1.17679 -0.53332 0. O 2.33809 -1.05963 0. H -0.10478 1.06486 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.292 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(2,3) 1.275 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A3 L(1,2,3,4,-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 7 0 0.000000 0.000000 0.000000 2 6 0 1.176788 -0.533323 0.000000 3 8 0 2.338093 -1.059628 0.000000 4 1 0 -0.104783 1.064857 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.292000 0.000000 3 O 2.567000 1.275000 0.000000 4 H 1.070000 2.048561 3.237449 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.042120 1.261500 0.000000 2 6 0 0.042120 -0.030500 -0.000000 3 8 0 0.042120 -1.305500 -0.000000 4 1 0 -0.884527 1.796500 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 641.0075375 9.5729530 9.4320920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 54.9879518998 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 7.61D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.710954304 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20493 -14.37552 -10.36076 -1.07907 -0.93783 Alpha occ. eigenvalues -- -0.60616 -0.52062 -0.44927 -0.44838 -0.34766 Alpha occ. eigenvalues -- -0.31920 Alpha virt. eigenvalues -- -0.06238 -0.01960 -0.00868 0.03461 0.05539 Alpha virt. eigenvalues -- 0.05950 0.10764 0.12101 0.13258 0.14762 Alpha virt. eigenvalues -- 0.18013 0.21519 0.24331 0.25450 0.25580 Alpha virt. eigenvalues -- 0.30368 0.47508 0.52576 0.53216 0.57677 Alpha virt. eigenvalues -- 0.57774 0.62035 0.65883 0.71971 0.75986 Alpha virt. eigenvalues -- 0.76430 0.79039 0.87487 0.88761 0.99638 Alpha virt. eigenvalues -- 0.99956 1.07902 1.08059 1.16422 1.24240 Alpha virt. eigenvalues -- 1.42818 1.49360 1.53280 1.56050 1.61677 Alpha virt. eigenvalues -- 1.80250 1.81436 1.91423 2.03760 2.16904 Alpha virt. eigenvalues -- 2.22096 2.47347 2.51718 2.57699 2.70205 Alpha virt. eigenvalues -- 2.80044 3.15174 3.16910 3.23586 3.30969 Alpha virt. eigenvalues -- 3.44360 3.58613 3.87411 4.11865 4.75511 Alpha virt. eigenvalues -- 4.76956 4.85551 4.92343 4.95156 5.00755 Alpha virt. eigenvalues -- 5.12571 5.18012 5.79496 6.68779 6.68974 Alpha virt. eigenvalues -- 7.03454 7.04847 7.17306 23.87271 35.55595 Alpha virt. eigenvalues -- 49.88326 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.610057 0.514043 -0.100279 0.287526 2 C 0.514043 4.663949 0.465780 0.008168 3 O -0.100279 0.465780 7.943323 -0.001993 4 H 0.287526 0.008168 -0.001993 0.436181 Mulliken charges: 1 1 N -0.311347 2 C 0.348060 3 O -0.306830 4 H 0.270118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.041230 2 C 0.348060 3 O -0.306830 Electronic spatial extent (au): = 140.9817 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5000 Y= 1.6565 Z= 0.0000 Tot= 2.2347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5212 YY= -18.1524 ZZ= -17.4898 XY= -3.1255 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5332 YY= -1.0979 ZZ= -0.4353 XY= -3.1255 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2043 YYY= 3.7909 ZZZ= -0.0000 XYY= -6.6444 XXY= 1.0890 XXZ= -0.0000 XZZ= -0.3334 YZZ= -1.7757 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.1070 YYYY= -130.7638 ZZZZ= -17.1571 XXXY= -0.8372 XXXZ= 0.0000 YYYX= -9.2250 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -22.3936 XXZZ= -5.9485 YYZZ= -27.6671 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.5458 N-N= 5.498795189979D+01 E-N=-5.052568659535D+02 KE= 1.674219292984D+02 Symmetry A' KE= 1.600293051116D+02 Symmetry A" KE= 7.392624186794D+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 7 0.088790520 -0.018234142 0.000000000 2 6 0.045215680 0.004716666 0.000000000 3 8 -0.142937464 0.054330483 -0.000000000 4 1 0.008931264 -0.040813006 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.142937464 RMS 0.054322597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152618294 RMS 0.080096755 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 0.69465 R2 0.00000 0.37230 R3 0.00000 0.00000 0.74643 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.03345 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03345 ITU= 0 Eigenvalues --- 0.03345 0.03345 0.16000 0.37230 0.69465 Eigenvalues --- 0.74643 RFO step: Lambda=-5.64433887D-02 EMin= 3.34529078D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.13254085 RMS(Int)= 0.00854633 Iteration 2 RMS(Cart)= 0.00878707 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.86D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44153 -0.11338 0.00000 -0.12305 -0.12305 2.31847 R2 2.02201 -0.04149 0.00000 -0.07889 -0.07889 1.94312 R3 2.40940 -0.15262 0.00000 -0.15495 -0.15495 2.25445 A1 2.09440 -0.00989 0.00000 -0.03725 -0.03725 2.05714 A2 3.14159 0.02293 0.00000 0.20793 0.20793 3.34953 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.152618 0.000450 NO RMS Force 0.080097 0.000300 NO Maximum Displacement 0.206961 0.001800 NO RMS Displacement 0.137250 0.001200 NO Predicted change in Energy=-2.979743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.057506 -0.023377 -0.000000 2 6 0 1.212593 -0.436918 0.000000 3 8 0 2.228573 -1.062248 0.000000 4 1 0 -0.088574 0.994449 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.226883 0.000000 3 O 2.406821 1.193002 0.000000 4 H 1.028255 1.934385 3.098254 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.911027 0.756788 -0.000000 2 6 0 0.000000 -0.064962 0.000000 3 8 0 1.031743 -0.663929 0.000000 4 1 0 -1.876755 0.403692 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 679.9000606 10.8318141 10.6619534 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3293185840 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 6.11D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385436/Gau-61523.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.892637 0.000000 -0.000000 -0.450777 Ang= -53.59 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.739450755 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 7 0.018408327 0.017114125 0.000000000 2 6 0.024865466 -0.036509312 0.000000000 3 8 -0.040993050 0.032361818 -0.000000000 4 1 -0.002280743 -0.012966631 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.040993050 RMS 0.021377624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051873300 RMS 0.023410493 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.85D-02 DEPred=-2.98D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.56D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.72741 R2 -0.00232 0.36755 R3 -0.04382 -0.02879 0.59796 A1 0.03056 0.00807 0.02555 0.16720 A2 -0.07657 -0.02131 -0.07119 -0.01574 0.06686 A3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.03345 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03345 0.04519 0.16346 0.36747 0.60447 Eigenvalues --- 0.74639 RFO step: Lambda=-1.47763273D-02 EMin= 3.34529078D-02 Quartic linear search produced a step of 0.14903. Iteration 1 RMS(Cart)= 0.11064199 RMS(Int)= 0.08010575 Iteration 2 RMS(Cart)= 0.09371511 RMS(Int)= 0.00794503 Iteration 3 RMS(Cart)= 0.00810088 RMS(Int)= 0.00000169 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.89D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31847 -0.01379 -0.01834 -0.04909 -0.06743 2.25104 R2 1.94312 -0.01251 -0.01176 -0.05141 -0.06316 1.87996 R3 2.25445 -0.05187 -0.02309 -0.11363 -0.13672 2.11772 A1 2.05714 0.00797 -0.00555 0.05142 0.04587 2.10301 A2 3.34953 -0.01369 0.03099 -0.43557 -0.40458 2.94494 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.051873 0.000450 NO RMS Force 0.023410 0.000300 NO Maximum Displacement 0.304781 0.001800 NO RMS Displacement 0.202983 0.001200 NO Predicted change in Energy=-8.312883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.069067 -0.020877 -0.000000 2 6 0 1.121307 -0.579225 0.000000 3 8 0 2.194778 -0.900965 0.000000 4 1 0 0.024946 0.972974 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.191201 0.000000 3 O 2.300696 1.120651 0.000000 4 H 0.994830 1.900350 2.867023 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.075540 -0.380691 0.000000 2 6 0 -0.000000 0.131339 0.000000 3 8 0 1.086456 0.406060 -0.000000 4 1 0 -1.162868 -1.371680 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 551.4888661 11.9696226 11.7153504 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.0751373917 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.20D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385436/Gau-61523.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.879255 -0.000000 -0.000000 -0.476351 Ang= -56.89 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.727796089 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0014 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 7 -0.045870545 -0.011930427 0.000000000 2 6 -0.043438235 0.057593587 -0.000000000 3 8 0.093501921 -0.057525507 0.000000000 4 1 -0.004193142 0.011862347 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.093501921 RMS 0.040476777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106081153 RMS 0.053197496 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.17D-02 DEPred=-8.31D-03 R=-1.40D+00 Trust test=-1.40D+00 RLast= 4.39D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.77787 R2 0.01438 0.37014 R3 0.07859 0.00222 0.86423 A1 0.03602 0.01391 0.05181 0.16226 A2 -0.01106 0.00132 0.09079 -0.00996 0.15159 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.03345 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03345 0.13046 0.16544 0.37038 0.73690 Eigenvalues --- 0.92290 RFO step: Lambda=-7.83855723D-04 EMin= 3.34529078D-02 Quartic linear search produced a step of -0.69587. Iteration 1 RMS(Cart)= 0.12599183 RMS(Int)= 0.05234189 Iteration 2 RMS(Cart)= 0.06102715 RMS(Int)= 0.00343207 Iteration 3 RMS(Cart)= 0.00361890 RMS(Int)= 0.00000067 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25104 0.04419 0.04692 0.00332 0.05024 2.30129 R2 1.87996 0.01204 0.04395 -0.01821 0.02574 1.90570 R3 2.11772 0.10608 0.09514 -0.01382 0.08132 2.19904 A1 2.10301 0.00689 -0.03192 0.05788 0.02596 2.12898 A2 2.94494 0.05985 0.28154 0.03392 0.31546 3.26040 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.106081 0.000450 NO RMS Force 0.053197 0.000300 NO Maximum Displacement 0.260396 0.001800 NO RMS Displacement 0.175624 0.001200 NO Predicted change in Energy=-4.407553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.077625 -0.006498 -0.000000 2 6 0 1.203448 -0.470750 -0.000000 3 8 0 2.219087 -1.038760 0.000000 4 1 0 -0.090062 0.987915 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.217788 0.000000 3 O 2.377273 1.163683 0.000000 4 H 1.008453 1.949583 3.072391 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.284425 -1.135837 -0.000000 2 6 0 -0.000000 0.048271 0.000000 3 8 0 -0.403985 1.139579 0.000000 4 1 0 1.240907 -1.455400 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 804.5284792 11.0867317 10.9360288 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.2235261830 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.57D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385436/Gau-61523.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= -0.317916 0.000000 0.000000 0.948119 Ang= 217.07 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.731278 -0.000000 -0.000000 -0.682079 Ang= -86.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -168.742282974 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0035 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 7 0.007265763 -0.001973887 0.000000000 2 6 -0.005662239 0.002124346 -0.000000000 3 8 -0.000039307 -0.000564335 0.000000000 4 1 -0.001564217 0.000413876 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007265763 RMS 0.002831364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005865688 RMS 0.002709974 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.83D-03 DEPred=-4.41D-03 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 4.2426D-01 4.0102D-01 Trust test= 6.43D-01 RLast= 1.34D-01 DXMaxT set to 4.01D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.75058 R2 0.00050 0.37701 R3 0.03703 0.02591 0.93391 A1 0.05430 0.02209 0.07765 0.15244 A2 -0.03533 -0.00882 0.04872 -0.00302 0.14402 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.03345 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03345 0.13488 0.14239 0.37778 0.74908 Eigenvalues --- 0.95384 RFO step: Lambda=-1.17751904D-04 EMin= 3.34529078D-02 Quartic linear search produced a step of 0.02920. Iteration 1 RMS(Cart)= 0.01281844 RMS(Int)= 0.00016033 Iteration 2 RMS(Cart)= 0.00013816 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.58D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30129 -0.00587 -0.00050 -0.00849 -0.00899 2.29230 R2 1.90570 0.00067 -0.00109 0.00192 0.00083 1.90653 R3 2.19904 0.00024 -0.00162 0.00004 -0.00158 2.19747 A1 2.12898 0.00281 0.00210 0.02002 0.02212 2.15110 A2 3.26040 0.00113 -0.00260 0.00966 0.00706 3.26745 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005866 0.000450 NO RMS Force 0.002710 0.000300 NO Maximum Displacement 0.020329 0.001800 NO RMS Displacement 0.012801 0.001200 NO Predicted change in Energy=-6.190255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.086795 -0.003210 -0.000000 2 6 0 1.207234 -0.468034 -0.000000 3 8 0 2.216889 -1.044933 0.000000 4 1 0 -0.100820 0.988083 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.213031 0.000000 3 O 2.371179 1.162849 0.000000 4 H 1.008890 1.957365 3.083006 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.364618 -1.107933 0.000000 2 6 0 0.000000 0.049002 -0.000000 3 8 0 -0.485991 1.105425 -0.000000 4 1 0 1.335601 -1.381888 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 830.1468540 11.1237818 10.9766965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3299802582 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.51D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385436/Gau-61523.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999362 0.000000 -0.000000 -0.035727 Ang= -4.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.742359594 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0034 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 7 0.000923041 0.001672775 -0.000000000 2 6 -0.002688157 0.000299141 -0.000000000 3 8 0.002620196 -0.001308111 0.000000000 4 1 -0.000855080 -0.000663805 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688157 RMS 0.001313844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923958 RMS 0.001437634 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -7.66D-05 DEPred=-6.19D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 6.7444D-01 7.4886D-02 Trust test= 1.24D+00 RLast= 2.50D-02 DXMaxT set to 4.01D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.88087 R2 -0.04134 0.38357 R3 0.21687 -0.00417 1.04290 A1 0.11672 0.02105 0.04021 0.09646 A2 -0.06758 0.00006 0.00349 -0.00949 0.15494 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.03345 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03345 0.07703 0.14801 0.38299 0.74613 Eigenvalues --- 1.20457 RFO step: Lambda=-4.07472912D-05 EMin= 3.34529078D-02 Quartic linear search produced a step of 0.32343. Iteration 1 RMS(Cart)= 0.01073894 RMS(Int)= 0.00010963 Iteration 2 RMS(Cart)= 0.00010426 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.15D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29230 0.00032 -0.00291 -0.00071 -0.00362 2.28868 R2 1.90653 -0.00049 0.00027 -0.00316 -0.00289 1.90364 R3 2.19747 0.00292 -0.00051 0.00319 0.00268 2.20015 A1 2.15110 0.00184 0.00715 0.01547 0.02262 2.17372 A2 3.26745 -0.00036 0.00228 -0.00487 -0.00259 3.26487 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002924 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.018093 0.001800 NO RMS Displacement 0.010698 0.001200 NO Predicted change in Energy=-2.535380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.093310 0.002039 -0.000000 2 6 0 1.209151 -0.468810 0.000000 3 8 0 2.218031 -1.049913 0.000000 4 1 0 -0.110394 0.988590 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.211115 0.000000 3 O 2.370874 1.164268 0.000000 4 H 1.007362 1.966015 3.094682 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.359006 -1.108295 0.000000 2 6 0 -0.000000 0.048388 -0.000000 3 8 0 -0.479229 1.109453 -0.000000 4 1 0 1.320787 -1.407887 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 861.7951390 11.1122928 10.9708310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3272077416 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.49D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385436/Gau-61523.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.000000 0.000000 0.003515 Ang= 0.40 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.742389467 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0034 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 7 -0.000618130 0.000530298 -0.000000000 2 6 0.000253673 -0.000195902 0.000000000 3 8 0.000660958 -0.000410545 0.000000000 4 1 -0.000296501 0.000076149 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660958 RMS 0.000349422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078378 RMS 0.000586326 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.99D-05 DEPred=-2.54D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 6.7444D-01 7.0164D-02 Trust test= 1.18D+00 RLast= 2.34D-02 DXMaxT set to 4.01D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.88769 R2 -0.03134 0.40317 R3 0.09956 -0.00117 0.89730 A1 0.08870 0.01840 0.00656 0.07269 A2 -0.03718 -0.00385 0.01986 -0.01012 0.14987 A3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.03345 ITU= 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03345 0.06138 0.14733 0.40296 0.80110 Eigenvalues --- 0.99795 RFO step: Lambda=-2.47945988D-06 EMin= 3.34529078D-02 Quartic linear search produced a step of 0.23698. Iteration 1 RMS(Cart)= 0.00399685 RMS(Int)= 0.00001196 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.21D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28868 0.00108 -0.00086 0.00135 0.00049 2.28917 R2 1.90364 0.00013 -0.00068 0.00075 0.00007 1.90371 R3 2.20015 0.00078 0.00064 0.00011 0.00075 2.20089 A1 2.17372 0.00052 0.00536 0.00142 0.00678 2.18050 A2 3.26487 0.00006 -0.00061 0.00147 0.00086 3.26573 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.006924 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-2.320772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.095077 0.003669 -0.000000 2 6 0 1.210551 -0.468713 0.000000 3 8 0 2.218527 -1.052170 0.000000 4 1 0 -0.114058 0.989120 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.211374 0.000000 3 O 2.371463 1.164662 0.000000 4 H 1.007399 1.969738 3.099649 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.369826 -1.104745 0.000000 2 6 0 0.000000 0.048795 -0.000000 3 8 0 -0.490146 1.105297 -0.000000 4 1 0 1.332393 -1.401928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 870.7714998 11.1018375 10.9620773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3074088830 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.50D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385436/Gau-61523.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.000000 -0.000000 -0.004610 Ang= -0.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.742391713 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0034 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 7 -0.000003002 0.000093678 -0.000000000 2 6 -0.000119791 0.000030720 -0.000000000 3 8 0.000087093 -0.000025504 0.000000000 4 1 0.000035700 -0.000098895 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119791 RMS 0.000060117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104029 RMS 0.000061367 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.25D-06 DEPred=-2.32D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-03 DXNew= 6.7444D-01 2.0685D-02 Trust test= 9.68D-01 RLast= 6.90D-03 DXMaxT set to 4.01D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.87422 R2 -0.02073 0.41812 R3 0.07055 0.01103 0.90402 A1 0.09657 0.03173 -0.00566 0.07505 A2 -0.02776 -0.00420 0.02199 -0.00399 0.15025 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 A3 0.03345 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.03345 0.06005 0.14827 0.42055 0.82778 Eigenvalues --- 0.96500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.48837875D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96159 0.03841 Iteration 1 RMS(Cart)= 0.00027449 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28917 -0.00003 -0.00002 -0.00002 -0.00004 2.28913 R2 1.90371 -0.00010 -0.00000 -0.00024 -0.00024 1.90347 R3 2.20089 0.00009 -0.00003 0.00014 0.00011 2.20100 A1 2.18050 -0.00003 -0.00026 0.00003 -0.00023 2.18027 A2 3.26573 -0.00005 -0.00003 -0.00031 -0.00035 3.26538 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000425 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.927285D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0074 -DE/DX = -0.0001 ! ! R3 R(2,3) 1.1647 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 124.9334 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 187.1123 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.095077 0.003669 -0.000000 2 6 0 1.210551 -0.468713 0.000000 3 8 0 2.218527 -1.052170 0.000000 4 1 0 -0.114058 0.989120 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.211374 0.000000 3 O 2.371463 1.164662 0.000000 4 H 1.007399 1.969738 3.099649 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.369826 -1.104745 0.000000 2 6 0 -0.000000 0.048795 -0.000000 3 8 0 -0.490146 1.105297 -0.000000 4 1 0 1.332393 -1.401928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 870.7714998 11.1018375 10.9620773 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18880 -14.34725 -10.32436 -1.12992 -0.96017 Alpha occ. eigenvalues -- -0.61878 -0.52511 -0.47862 -0.47453 -0.34357 Alpha occ. eigenvalues -- -0.31809 Alpha virt. eigenvalues -- -0.01441 -0.01043 0.04229 0.04294 0.05440 Alpha virt. eigenvalues -- 0.05752 0.11113 0.13292 0.15077 0.16448 Alpha virt. eigenvalues -- 0.20921 0.22015 0.25238 0.25536 0.26396 Alpha virt. eigenvalues -- 0.33299 0.50044 0.53255 0.56324 0.58105 Alpha virt. eigenvalues -- 0.59085 0.62720 0.69935 0.71411 0.75551 Alpha virt. eigenvalues -- 0.79280 0.88613 0.95158 0.96936 1.01175 Alpha virt. eigenvalues -- 1.01249 1.07250 1.07322 1.17304 1.27586 Alpha virt. eigenvalues -- 1.48401 1.54820 1.58713 1.62144 1.69095 Alpha virt. eigenvalues -- 1.83562 1.89172 1.97550 2.13003 2.24122 Alpha virt. eigenvalues -- 2.25413 2.58295 2.59988 2.62223 2.74477 Alpha virt. eigenvalues -- 2.87261 3.15519 3.17908 3.25120 3.36040 Alpha virt. eigenvalues -- 3.56620 3.66375 3.96784 4.13366 4.76730 Alpha virt. eigenvalues -- 4.80075 4.88928 4.97867 5.02034 5.04502 Alpha virt. eigenvalues -- 5.18793 5.44428 6.09407 6.70719 6.71047 Alpha virt. eigenvalues -- 7.09771 7.10948 7.25951 24.15304 35.68425 Alpha virt. eigenvalues -- 49.95195 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.484430 0.617876 -0.123006 0.326266 2 C 0.617876 4.589319 0.464050 -0.007424 3 O -0.123006 0.464050 7.946746 -0.003403 4 H 0.326266 -0.007424 -0.003403 0.430786 Mulliken charges: 1 1 N -0.305566 2 C 0.336179 3 O -0.284388 4 H 0.253774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.051791 2 C 0.336179 3 O -0.284388 Electronic spatial extent (au): = 126.1035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9584 Y= -0.9206 Z= 0.0000 Tot= 2.1640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9469 YY= -18.9059 ZZ= -16.9159 XY= -1.3999 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6427 YY= -2.3163 ZZ= -0.3264 XY= -1.3999 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7917 YYY= 1.0990 ZZZ= 0.0000 XYY= 4.7382 XXY= -3.4367 XXZ= 0.0000 XZZ= -0.3279 YZZ= 1.7172 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.3086 YYYY= -107.5482 ZZZZ= -16.0866 XXXY= 12.6493 XXXZ= -0.0000 YYYX= 13.0379 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -17.1648 XXZZ= -8.1789 YYZZ= -21.4649 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 6.5316 N-N= 5.930740888297D+01 E-N=-5.144842667946D+02 KE= 1.681690455894D+02 Symmetry A' KE= 1.607075590230D+02 Symmetry A" KE= 7.461486566448D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Ju n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHON\\0,1\N,0.0950770201,0. 0036687516,0.\C,1.2105514472,-0.4687127609,0.\O,2.218527403,-1.0521703 377,0.\H,-0.1140579604,0.9891204169,0.\\Version=ES64L-G16RevC.01\State =1-A'\HF=-168.7423917\RMSD=4.097e-09\RMSF=6.012e-05\Dipole=-0.2911953, 0.8000335,0.\Quadrupole=-1.8791272,2.1217644,-0.2426372,-0.6926195,0., 0.\PG=CS [SG(C1H1N1O1)]\\@ The archive entry for this job was punched. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 2 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 07:08:20 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-1704971/385436/Gau-61523.chk" ---- CHON ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0950770201,0.0036687516,0. C,0,1.2105514472,-0.4687127609,0. O,0,2.218527403,-1.0521703377,0. H,0,-0.1140579604,0.9891204169,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0074 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1647 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 124.9334 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,4,-1) 187.1123 calculate D2E/DX2 analytically ! ! A3 L(1,2,3,4,-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 7 0 0.095077 0.003669 -0.000000 2 6 0 1.210551 -0.468713 0.000000 3 8 0 2.218527 -1.052170 0.000000 4 1 0 -0.114058 0.989120 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.211374 0.000000 3 O 2.371463 1.164662 0.000000 4 H 1.007399 1.969738 3.099649 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.369826 -1.104745 0.000000 2 6 0 -0.000000 0.048795 -0.000000 3 8 0 -0.490146 1.105297 -0.000000 4 1 0 1.332393 -1.401928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 870.7714998 11.1018375 10.9620773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3074088830 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.50D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385436/Gau-61523.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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. 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) = -168.742391713 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 87 NOA= 11 NOB= 11 NVA= 76 NVB= 76 **** Warning!!: The largest alpha MO coefficient is 0.17101834D+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=21976571. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 5.57D-15 6.67D-09 XBig12= 2.69D+01 2.64D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.57D-15 6.67D-09 XBig12= 7.03D+00 7.30D-01. 12 vectors produced by pass 2 Test12= 5.57D-15 6.67D-09 XBig12= 1.25D-01 1.31D-01. 12 vectors produced by pass 3 Test12= 5.57D-15 6.67D-09 XBig12= 5.95D-04 7.20D-03. 12 vectors produced by pass 4 Test12= 5.57D-15 6.67D-09 XBig12= 2.00D-06 4.18D-04. 12 vectors produced by pass 5 Test12= 5.57D-15 6.67D-09 XBig12= 4.36D-09 1.22D-05. 6 vectors produced by pass 6 Test12= 5.57D-15 6.67D-09 XBig12= 4.40D-12 5.37D-07. 2 vectors produced by pass 7 Test12= 5.57D-15 6.67D-09 XBig12= 4.47D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 21.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18880 -14.34725 -10.32436 -1.12992 -0.96017 Alpha occ. eigenvalues -- -0.61878 -0.52511 -0.47862 -0.47453 -0.34357 Alpha occ. eigenvalues -- -0.31809 Alpha virt. eigenvalues -- -0.01441 -0.01043 0.04229 0.04294 0.05440 Alpha virt. eigenvalues -- 0.05752 0.11113 0.13292 0.15077 0.16448 Alpha virt. eigenvalues -- 0.20921 0.22015 0.25238 0.25536 0.26396 Alpha virt. eigenvalues -- 0.33299 0.50044 0.53255 0.56324 0.58105 Alpha virt. eigenvalues -- 0.59085 0.62720 0.69935 0.71411 0.75551 Alpha virt. eigenvalues -- 0.79280 0.88613 0.95158 0.96936 1.01175 Alpha virt. eigenvalues -- 1.01249 1.07250 1.07322 1.17304 1.27586 Alpha virt. eigenvalues -- 1.48401 1.54820 1.58713 1.62144 1.69095 Alpha virt. eigenvalues -- 1.83562 1.89172 1.97550 2.13003 2.24122 Alpha virt. eigenvalues -- 2.25413 2.58295 2.59988 2.62223 2.74477 Alpha virt. eigenvalues -- 2.87261 3.15519 3.17908 3.25120 3.36040 Alpha virt. eigenvalues -- 3.56620 3.66375 3.96784 4.13366 4.76730 Alpha virt. eigenvalues -- 4.80075 4.88928 4.97867 5.02034 5.04502 Alpha virt. eigenvalues -- 5.18793 5.44428 6.09407 6.70719 6.71047 Alpha virt. eigenvalues -- 7.09771 7.10948 7.25951 24.15304 35.68425 Alpha virt. eigenvalues -- 49.95195 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.484429 0.617876 -0.123006 0.326266 2 C 0.617876 4.589319 0.464050 -0.007424 3 O -0.123006 0.464050 7.946747 -0.003403 4 H 0.326266 -0.007424 -0.003403 0.430786 Mulliken charges: 1 1 N -0.305565 2 C 0.336179 3 O -0.284388 4 H 0.253774 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.051791 2 C 0.336179 3 O -0.284388 APT charges: 1 1 N -0.821443 2 C 1.125072 3 O -0.664843 4 H 0.361215 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.460228 2 C 1.125072 3 O -0.664843 Electronic spatial extent (au): = 126.1035 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9584 Y= -0.9206 Z= -0.0000 Tot= 2.1640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9469 YY= -18.9059 ZZ= -16.9159 XY= -1.3999 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6427 YY= -2.3163 ZZ= -0.3264 XY= -1.3999 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7917 YYY= 1.0990 ZZZ= -0.0000 XYY= 4.7382 XXY= -3.4367 XXZ= -0.0000 XZZ= -0.3279 YZZ= 1.7172 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.3086 YYYY= -107.5482 ZZZZ= -16.0866 XXXY= 12.6493 XXXZ= 0.0000 YYYX= 13.0379 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -17.1648 XXZZ= -8.1789 YYZZ= -21.4649 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.5316 N-N= 5.930740888297D+01 E-N=-5.144842676254D+02 KE= 1.681690458437D+02 Symmetry A' KE= 1.607075592037D+02 Symmetry A" KE= 7.461486639970D+00 Exact polarizability: 17.364 -7.125 31.754 0.000 -0.000 14.148 Approx polarizability: 24.635 -14.365 57.899 0.000 -0.000 18.258 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 --- -3.8570 0.0003 0.0011 0.0011 4.1358 39.4686 Low frequencies --- 577.7082 634.8909 811.2716 Diagonal vibrational polarizability: 1.5785636 17.4438162 0.1931219 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 A' A" A' Frequencies -- 577.7080 634.8909 811.2716 Red. masses -- 2.2428 6.9037 1.9122 Frc consts -- 0.4410 1.6396 0.7415 IR Inten -- 76.7136 2.8927 212.9568 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.03 0.00 -0.00 -0.00 -0.20 -0.13 -0.11 0.00 2 6 0.26 0.11 -0.00 0.00 0.00 0.63 0.19 0.10 -0.00 3 8 -0.12 -0.06 0.00 -0.00 -0.00 -0.25 -0.04 -0.04 0.00 4 1 -0.36 -0.87 0.00 -0.00 -0.00 -0.70 0.24 0.93 0.00 4 5 6 A' A' A' Frequencies -- 1327.7226 2316.9354 3669.8757 Red. masses -- 10.0399 10.4633 1.0835 Frc consts -- 10.4279 33.0937 8.5974 IR Inten -- 0.2652 758.8929 160.5288 Atom AN X Y Z X Y Z X Y Z 1 7 -0.21 0.56 -0.00 0.11 -0.26 -0.00 -0.07 0.03 0.00 2 6 -0.02 -0.03 0.00 -0.33 0.72 0.00 0.00 -0.01 -0.00 3 8 0.22 -0.50 -0.00 0.14 -0.29 -0.00 0.00 -0.00 0.00 4 1 -0.31 0.50 -0.00 0.17 -0.40 -0.00 0.94 -0.32 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 43.00581 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.072577 162.562387 164.634965 X -0.392577 0.919719 0.000000 Y 0.919719 0.392577 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 41.79044 0.53280 0.52610 Rotational constants (GHZ): 870.77150 11.10184 10.96208 Zero-point vibrational energy 55856.1 (Joules/Mol) 13.34992 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 831.19 913.47 1167.24 1910.30 3333.55 (Kelvin) 5280.13 Zero-point correction= 0.021274 (Hartree/Particle) Thermal correction to Energy= 0.024507 Thermal correction to Enthalpy= 0.025451 Thermal correction to Gibbs Free Energy= -0.001615 Sum of electronic and zero-point Energies= -168.721117 Sum of electronic and thermal Energies= -168.717885 Sum of electronic and thermal Enthalpies= -168.716941 Sum of electronic and thermal Free Energies= -168.744007 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.378 8.771 56.965 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.203 Rotational 0.889 2.981 18.657 Vibrational 13.601 2.809 1.106 Vibration 1 0.934 1.079 0.490 Q Log10(Q) Ln(Q) Total Bot 0.553216D+01 0.742895 1.710579 Total V=0 0.337640D+11 10.528454 24.242661 Vib (Bot) 0.187188D-09 -9.727722 -22.398907 Vib (Bot) 1 0.264375D+00 -0.577780 -1.330387 Vib (V=0) 0.114245D+01 0.057837 0.133176 Vib (V=0) 1 0.106559D+01 0.027591 0.063530 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.110852D+08 7.044745 16.221124 Rotational 0.266607D+04 3.425872 7.888362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002916 0.000093673 -0.000000000 2 6 -0.000120007 0.000030840 -0.000000000 3 8 0.000087218 -0.000025579 0.000000000 4 1 0.000035705 -0.000098934 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120007 RMS 0.000060180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104068 RMS 0.000061420 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 0.90018 R2 -0.00491 0.47759 R3 0.08044 -0.00916 1.01367 A1 0.09510 0.03201 -0.01524 0.07560 A2 -0.04176 -0.00403 -0.00352 -0.00358 0.17877 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.01627 ITU= 0 Eigenvalues --- 0.01627 0.06165 0.17634 0.47994 0.87078 Eigenvalues --- 1.05709 Angle between quadratic step and forces= 40.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024528 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28917 -0.00003 0.00000 -0.00003 -0.00003 2.28913 R2 1.90371 -0.00010 0.00000 -0.00020 -0.00020 1.90350 R3 2.20089 0.00009 0.00000 0.00008 0.00008 2.20098 A1 2.18050 -0.00003 0.00000 -0.00024 -0.00024 2.18026 A2 3.26573 -0.00005 0.00000 -0.00028 -0.00028 3.26545 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-2.455539D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0074 -DE/DX = -0.0001 ! ! R3 R(2,3) 1.1647 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 124.9334 -DE/DX = 0.0 ! ! A2 L(1,2,3,4,-1) 187.1123 -DE/DX = 0.0 ! ! A3 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.851381D+00 0.216399D+01 0.721831D+01 x -0.291197D+00 -0.740148D+00 -0.246887D+01 y 0.800034D+00 0.203348D+01 0.678297D+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 0.210887D+02 0.312502D+01 0.347705D+01 aniso 0.203960D+02 0.302237D+01 0.336285D+01 xx 0.303565D+02 0.449837D+01 0.500512D+01 yx -0.830202D+01 -0.123023D+01 -0.136882D+01 yy 0.187617D+02 0.278019D+01 0.309338D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.141478D+02 0.209648D+01 0.233265D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.16087939 0.05855696 -0.05493732 6 1.73532061 0.63162290 -1.61474788 8 3.06292043 1.11484338 -3.30232178 1 0.41042775 0.14938770 1.83015662 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.851381D+00 0.216399D+01 0.721831D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.851381D+00 0.216399D+01 0.721831D+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 0.210887D+02 0.312502D+01 0.347705D+01 aniso 0.203960D+02 0.302237D+01 0.336285D+01 xx 0.225504D+02 0.334162D+01 0.371806D+01 yx 0.305839D+01 0.453206D+00 0.504260D+00 yy 0.152610D+02 0.226144D+01 0.251619D+01 zx -0.947791D+01 -0.140448D+01 -0.156270D+01 zy -0.344977D+01 -0.511204D+00 -0.568791D+00 zz 0.254546D+02 0.377199D+01 0.419690D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Ju n-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\CHON\\0,1\N,0.0950770201,0.0036687516,0.\C,1.2105514472 ,-0.4687127609,0.\O,2.218527403,-1.0521703377,0.\H,-0.1140579604,0.989 1204169,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-168.7423917\RMSD=2 .346e-09\RMSF=6.018e-05\ZeroPoint=0.0212745\Thermal=0.0245068\ETot=-16 8.717885\HTot=-168.7169408\GTot=-168.7440068\Dipole=-0.2911968,0.80003 39,0.\DipoleDeriv=-1.4183641,0.6244422,0.,0.3474241,-0.5478167,0.,0.,0 .,-0.498148,2.1969922,-0.9602804,0.,-0.933662,0.8058051,0.,0.,0.,0.372 4175,-1.2210678,0.4598058,0.,0.6122577,-0.5405744,0.,0.,0.,-0.2328875, 0.4424397,-0.1239676,0.,-0.0260198,0.282586,0.,0.,0.,0.358618\Polar=30 .3565277,-8.3020151,18.7616658,0.,0.,14.1477709\Quadrupole=-1.8791261, 2.1217638,-0.2426377,-0.6926198,0.,0.\PG=CS [SG(C1H1N1O1)]\NImag=0\\0. 70366277,-0.43550029,0.66365745,0.,0.,0.01773480,-0.61676436,0.3164550 7,0.,1.36282704,0.26776298,-0.23420716,0.,-0.69096333,0.54656207,0.,0. ,-0.04746847,0.,0.,0.12741155,-0.07532903,0.04897654,0.,-0.70239577,0. 37924056,0.,0.76991147,0.04112573,0.01684342,0.,0.38751450,-0.30251296 ,0.,-0.42271275,0.28061973,0.,0.,0.02536581,0.,0.,-0.06806908,0.,0.,0. 03636132,-0.01156939,0.07006868,0.,-0.04366692,0.04395979,0.,0.0078133 2,-0.00592747,0.,0.04742298,0.12661158,-0.44629372,0.,-0.01300624,-0.0 0984195,0.,-0.00550434,0.00504981,0.,-0.10810100,0.45108586,0.,0.,0.00 436785,0.,0.,-0.01187401,0.,0.,0.00634195,0.,0.,0.00116421\\0.00000292 ,-0.00009367,0.,0.00012001,-0.00003084,0.,-0.00008722,0.00002558,0.,-0 .00003571,0.00009893,0.\\\@ The archive entry for this job was punched. ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 1 minutes 10.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 07:08:26 2026.