diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py index f62c7fad74..8bc6aa61db 100644 --- a/arc/job/trsh_test.py +++ b/arc/job/trsh_test.py @@ -120,6 +120,16 @@ def test_determine_ess_status(self): ) self.assertFalse(line) + path = os.path.join(self.base_path["gaussian"], "maxsteps.out") + status, keywords, error, line = trsh.determine_ess_status( + output_path=path, species_label="Zr2O4H", job_type="opt" + ) + self.assertEqual(status, "errored") + self.assertEqual(keywords, ["MaxOptCycles", "GL9999", "SCF"]) + self.assertEqual(error, "Maximum optimization cycles reached.") + self.assertIn("Number of steps exceeded", line) + + # QChem path = os.path.join(self.base_path["qchem"], "H2_opt.out") @@ -381,7 +391,7 @@ def test_trsh_ess_job(self): num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertTrue(remove_checkfile) - self.assertIn('scf=(qc)', ess_trsh_methods) + self.assertIn('scf=(maxcycle=512)', ess_trsh_methods) self.assertFalse(couldnt_trsh) # Gaussian: test 5 @@ -396,17 +406,29 @@ def test_trsh_ess_job(self): # Gaussian: test 6 job_status = {'keywords': ['SCF', 'GL502', 'NoSymm']} - ess_trsh_methods = ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm','scf=(NDamp=30)', 'guess=INDO' ] + ess_trsh_methods = ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm','scf=(NDamp=30)', 'guess=INDO', 'scf=(maxcycle=512)' ] output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, job_type, software, fine, memory_gb, num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertTrue(couldnt_trsh) self.assertIn( - "Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO']; ", + "Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO', 'scf=(maxcycle=512)']; ", output_errors, ) + # Gaussian: test 7 + job_status = {'keywords': ['MaxOptCycles', 'GL9999','SCF']} + ess_trsh_methods = ['int=(Acc2E=14)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('opt=(maxcycle=200)', ess_trsh_methods) + self.assertIn('scf=(maxcycle=512)', ess_trsh_methods) + + # Test Q-Chem software = "qchem" ess_trsh_methods = ["change_node"] diff --git a/arc/testing/trsh/gaussian/maxsteps.out b/arc/testing/trsh/gaussian/maxsteps.out new file mode 100644 index 0000000000..e488c9a91f --- /dev/null +++ b/arc/testing/trsh/gaussian/maxsteps.out @@ -0,0 +1,11655 @@ + Entering Gaussian System, Link 0=g09 + Initial command: + /usr/local/g09/l1.exe "/gtmp/calvin.p/scratch/g09/477574.zeus-master/Gau-997836.inp" -scrdir="/gtmp/calvin.p/scratch/g09/477574.zeus-master/" + Entering Link 1 = /usr/local/g09/l1.exe PID= 997837. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 + 5-Aug-2024 + ****************************************** + %chk=check.chk + %mem=32768mb + %NProcShared=16 + Will use up to 16 processors via shared memory. + ---------------------------------------------------------------------- + #P opt=(calcfc,maxstep=5,tight) guess=read wb97xd/def2tzvp integral=(g + rid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) + ---------------------------------------------------------------------- + 1/7=10,8=5,10=4,14=-1,18=20,19=15,26=4,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=44,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,116=-2,140=1/1,2,3; + 4/5=1/1; + 5/5=2,32=2,38=6,87=14/2; + 8/6=4,10=90,11=11,87=14/1; + 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; + 10/6=1,13=1,87=14/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/10=1,18=20,25=1,87=14/1,2,3,16; + 1/7=10,8=5,10=4,14=-1,18=20,19=15,26=4/3(2); + 2/9=2000/2; + 99//99; + 2/9=2000/2; + 3/5=44,7=101,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,32=2,38=5,87=14/2; + 7/87=14/1,2,3,16; + 1/7=10,8=5,14=-1,18=20,19=15,26=4/3(-5); + 2/9=2000/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Mon Aug 5 14:29:40 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/g09/l101.exe) + ---------------------------- + rxn_3137_p1_[N-]=c1o[nHp]no1 + ---------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N 2.22627 -0.51614 0.85602 + C 1.17557 -0.65118 0.40733 + O 0.04218 -1.05829 -0.07612 + N -0.92553 -0.11053 -0.4916 + N -0.88137 1.19395 -0.47545 + O 0.10426 1.7276 -0.0554 + H -1.74138 -0.58541 -0.83922 + + NAtoms= 7 NQM= 7 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 + IAtWgt= 14 12 16 14 14 16 1 + AtmWgt= 14.0030740 12.0000000 15.9949146 14.0030740 14.0030740 15.9949146 1.0078250 + NucSpn= 2 0 0 2 2 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 0.0000000 0.0000000 0.4037610 0.4037610 0.0000000 2.7928460 + AtZNuc= 7.0000000 6.0000000 8.0000000 7.0000000 7.0000000 8.0000000 1.0000000 + Leave Link 101 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 6.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1504 calculate D2E/DX2 analytically ! + ! R2 R(2,3) 1.2977 calculate D2E/DX2 analytically ! + ! R3 R(3,4) 1.4168 calculate D2E/DX2 analytically ! + ! R4 R(4,5) 1.3053 calculate D2E/DX2 analytically ! + ! R5 R(4,7) 1.006 calculate D2E/DX2 analytically ! + ! R6 R(5,6) 1.197 calculate D2E/DX2 analytically ! + ! A1 A(2,3,4) 119.7308 calculate D2E/DX2 analytically ! + ! A2 A(3,4,5) 129.9247 calculate D2E/DX2 analytically ! + ! A3 A(3,4,7) 109.8455 calculate D2E/DX2 analytically ! + ! A4 A(5,4,7) 120.2298 calculate D2E/DX2 analytically ! + ! A5 A(4,5,6) 118.5387 calculate D2E/DX2 analytically ! + ! A6 L(1,2,3,6,-1) 191.5424 calculate D2E/DX2 analytically ! + ! A7 L(1,2,3,6,-2) 180.0 calculate D2E/DX2 analytically ! + ! D1 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! + ! D2 D(2,3,4,7) -180.0 calculate D2E/DX2 analytically ! + ! D3 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! + ! D4 D(7,4,5,6) 180.0 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 27 maximum allowed number of steps= 100. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226267 -0.516144 0.856015 + 2 6 0 1.175573 -0.651182 0.407334 + 3 8 0 0.042176 -1.058293 -0.076118 + 4 7 0 -0.925528 -0.110525 -0.491595 + 5 7 0 -0.881371 1.193948 -0.475447 + 6 8 0 0.104261 1.727603 -0.055399 + 7 1 0 -1.741377 -0.585406 -0.839217 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150438 0.000000 + 3 O 2.435785 1.297711 0.000000 + 4 N 3.451723 2.348406 1.416805 0.000000 + 5 N 3.788749 2.900832 2.466778 1.305320 0.000000 + 6 O 3.219936 2.649613 2.786665 2.151615 1.196954 + 7 H 4.315183 3.172824 1.996748 1.005964 2.009487 + 6 7 + 6 O 0.000000 + 7 H 3.061170 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + 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 -0.999548 -2.045291 0.000000 + 2 6 0 -0.932456 -0.896811 0.000000 + 3 8 0 -1.117525 0.387636 0.000000 + 4 7 0 0.000000 1.258539 0.000000 + 5 7 0 1.276102 0.983906 0.000000 + 6 8 0 1.613916 -0.164389 0.000000 + 7 1 0 -0.312267 2.214809 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6662905 3.2662265 2.2904004 + Leave Link 202 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6957709246 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014828032 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6942881214 Hartrees. + Leave Link 301 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 220 220 220 220 220 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:29:41 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.937888 0.044000 0.034118 -0.342442 Ang= 40.60 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") + Virtual (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + Leave Link 401 at Mon Aug 5 14:29:42 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -352.236747921028 + DIIS: error= 3.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -352.236747921028 IErMin= 1 ErrMin= 3.54D-02 + ErrMax= 3.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-01 BMatP= 7.31D-01 + IDIUse=3 WtCom= 6.46D-01 WtEn= 3.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 1.302 Goal= None Shift= 0.000 + GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.35D-03 MaxDP=8.15D-02 OVMax= 2.56D-01 + + Cycle 2 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.107774659826 Delta-E= -0.871026738799 Rises=F Damp=F + DIIS: error= 2.07D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.107774659826 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 7.31D-01 + IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 + Coeff-Com: 0.994D-01 0.901D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.788D-01 0.921D+00 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=1.69D-03 MaxDP=6.63D-02 DE=-8.71D-01 OVMax= 1.19D-01 + + Cycle 3 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.138816426650 Delta-E= -0.031041766824 Rises=F Damp=F + DIIS: error= 2.26D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.138816426650 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.08D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.387D+00 0.613D+00 + Coeff: 0.000D+00 0.387D+00 0.613D+00 + Gap= 0.429 Goal= None Shift= 0.000 + RMSDP=1.18D-03 MaxDP=5.17D-02 DE=-3.10D-02 OVMax= 8.84D-02 + + Cycle 4 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.203985107025 Delta-E= -0.065168680375 Rises=F Damp=F + DIIS: error= 1.27D-02 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.203985107025 IErMin= 4 ErrMin= 1.27D-02 + ErrMax= 1.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.08D-01 + IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 + Coeff-Com: -0.328D-01 0.484D-01 0.349D+00 0.635D+00 + Coeff-En: 0.000D+00 0.000D+00 0.178D+00 0.822D+00 + Coeff: -0.287D-01 0.423D-01 0.327D+00 0.659D+00 + Gap= 0.361 Goal= None Shift= 0.000 + RMSDP=5.07D-04 MaxDP=1.54D-02 DE=-6.52D-02 OVMax= 3.82D-02 + + Cycle 5 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.223537092880 Delta-E= -0.019551985854 Rises=F Damp=F + DIIS: error= 5.57D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223537092880 IErMin= 5 ErrMin= 5.57D-03 + ErrMax= 5.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 2.76D-02 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.57D-02 + Coeff-Com: -0.743D-03-0.921D-01 0.732D-01 0.402D+00 0.618D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.701D-03-0.869D-01 0.691D-01 0.379D+00 0.639D+00 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=1.80D-04 MaxDP=5.78D-03 DE=-1.96D-02 OVMax= 1.47D-02 + + Cycle 6 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225666301793 Delta-E= -0.002129208913 Rises=F Damp=F + DIIS: error= 1.25D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225666301793 IErMin= 6 ErrMin= 1.25D-03 + ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 2.39D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02 + Coeff-Com: 0.264D-02-0.367D-01-0.162D-01 0.574D-01 0.277D+00 0.716D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.261D-02-0.362D-01-0.160D-01 0.567D-01 0.274D+00 0.719D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.55D-05 MaxDP=1.52D-03 DE=-2.13D-03 OVMax= 5.90D-03 + + Cycle 7 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225874812536 Delta-E= -0.000208510743 Rises=F Damp=F + DIIS: error= 3.15D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225874812536 IErMin= 7 ErrMin= 3.15D-04 + ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 1.82D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 + Coeff-Com: 0.150D-02-0.561D-02-0.158D-01-0.240D-01 0.390D-01 0.297D+00 + Coeff-Com: 0.708D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.149D-02-0.559D-02-0.158D-01-0.239D-01 0.389D-01 0.296D+00 + Coeff: 0.709D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.98D-05 MaxDP=5.92D-04 DE=-2.09D-04 OVMax= 3.36D-03 + + Cycle 8 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225906696918 Delta-E= -0.000031884382 Rises=F Damp=F + DIIS: error= 1.47D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225906696918 IErMin= 8 ErrMin= 1.47D-04 + ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-06 BMatP= 2.07D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.47D-03 + Coeff-Com: -0.267D-04 0.627D-02-0.307D-02-0.254D-01-0.535D-01-0.397D-01 + Coeff-Com: 0.366D+00 0.750D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.267D-04 0.626D-02-0.307D-02-0.254D-01-0.535D-01-0.396D-01 + Coeff: 0.365D+00 0.750D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=4.25D-04 DE=-3.19D-05 OVMax= 2.63D-03 + + Cycle 9 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225918297083 Delta-E= -0.000011600166 Rises=F Damp=F + DIIS: error= 7.46D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225918297083 IErMin= 9 ErrMin= 7.46D-05 + ErrMax= 7.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 6.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.261D-03 0.374D-02 0.210D-02-0.550D-02-0.329D-01-0.842D-01 + Coeff-Com: 0.266D-01 0.358D+00 0.732D+00 + Coeff: -0.261D-03 0.374D-02 0.210D-02-0.550D-02-0.329D-01-0.842D-01 + Coeff: 0.266D-01 0.358D+00 0.732D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=2.31D-04 DE=-1.16D-05 OVMax= 1.51D-03 + + Cycle 10 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225921249285 Delta-E= -0.000002952202 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -353.225921249285 IErMin=10 ErrMin= 3.89D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-03 0.620D-04 0.177D-02 0.415D-02-0.178D-02-0.304D-01 + Coeff-Com: -0.784D-01-0.225D-01 0.316D+00 0.811D+00 + Coeff: -0.116D-03 0.620D-04 0.177D-02 0.415D-02-0.178D-02-0.304D-01 + Coeff: -0.784D-01-0.225D-01 0.316D+00 0.811D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=1.41D-04 DE=-2.95D-06 OVMax= 9.22D-04 + + Cycle 11 Pass 1 IDiag 1: + Density matrix breaks symmetry, PCut= 1.00D-04 + Density matrix has no symmetry -- integrals replicated. + E= -353.225922121167 Delta-E= -0.000000871882 Rises=F Damp=F + DIIS: error= 1.68D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -353.225922121167 IErMin=11 ErrMin= 1.68D-05 + ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.274D-04-0.987D-03 0.135D-03 0.311D-02 0.849D-02 0.117D-01 + Coeff-Com: -0.369D-01-0.109D+00-0.103D+00 0.289D+00 0.937D+00 + Coeff: 0.274D-04-0.987D-03 0.135D-03 0.311D-02 0.849D-02 0.117D-01 + Coeff: -0.369D-01-0.109D+00-0.103D+00 0.289D+00 0.937D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=9.43D-05 DE=-8.72D-07 OVMax= 5.78D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -353.225862217947 Delta-E= 0.000059903221 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -353.225922121167 IErMin=12 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 5.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.565D-05-0.906D-04-0.613D-04 0.582D-04 0.768D-03 0.221D-02 + Coeff-Com: 0.261D-02-0.577D-02-0.331D-01-0.251D-01 0.181D+00 0.878D+00 + Coeff: 0.565D-05-0.906D-04-0.613D-04 0.582D-04 0.768D-03 0.221D-02 + Coeff: 0.261D-02-0.577D-02-0.331D-01-0.251D-01 0.181D+00 0.878D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=3.66D-05 DE= 5.99D-05 OVMax= 1.99D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -353.225920701583 Delta-E= -0.000058483637 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=11 EnMin= -353.225922121167 IErMin=13 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-05-0.207D-04-0.212D-04-0.436D-05 0.123D-03 0.375D-03 + Coeff-Com: 0.174D-02 0.518D-03-0.851D-02-0.150D-01 0.488D-01 0.337D+00 + Coeff-Com: 0.635D+00 + Coeff: 0.184D-05-0.207D-04-0.212D-04-0.436D-05 0.123D-03 0.375D-03 + Coeff: 0.174D-02 0.518D-03-0.851D-02-0.150D-01 0.488D-01 0.337D+00 + Coeff: 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=1.92D-06 DE=-5.85D-05 OVMax= 1.13D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -353.225922860737 Delta-E= -0.000002159154 Rises=F Damp=F + DIIS: error= 5.42D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -353.225922860737 IErMin=14 ErrMin= 5.42D-07 + ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-06-0.358D-06-0.190D-05 0.309D-05 0.160D-04 0.376D-04 + Coeff-Com: -0.893D-04 0.103D-03 0.528D-03 0.224D-03-0.228D-02-0.778D-02 + Coeff-Com: -0.539D+00 0.155D+01 + Coeff: 0.194D-06-0.358D-06-0.190D-05 0.309D-05 0.160D-04 0.376D-04 + Coeff: -0.893D-04 0.103D-03 0.528D-03 0.224D-03-0.228D-02-0.778D-02 + Coeff: -0.539D+00 0.155D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.28D-08 MaxDP=1.79D-06 DE=-2.16D-06 OVMax= 7.89D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -353.225922124934 Delta-E= 0.000000735803 Rises=F Damp=F + DIIS: error= 9.00D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=14 EnMin= -353.225922860737 IErMin=15 ErrMin= 9.00D-08 + ErrMax= 9.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 4.39D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D-06 0.278D-05 0.172D-05-0.212D-05-0.172D-04-0.493D-04 + Coeff-Com: -0.353D-04 0.241D-03 0.773D-03 0.280D-03-0.371D-02-0.180D-01 + Coeff-Com: -0.566D-01 0.623D-01 0.101D+01 + Coeff: -0.262D-06 0.278D-05 0.172D-05-0.212D-05-0.172D-04-0.493D-04 + Coeff: -0.353D-04 0.241D-03 0.773D-03 0.280D-03-0.371D-02-0.180D-01 + Coeff: -0.566D-01 0.623D-01 0.101D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.98D-08 MaxDP=4.31D-07 DE= 7.36D-07 OVMax= 1.78D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -353.225922336444 Delta-E= -0.000000211510 Rises=F Damp=F + DIIS: error= 3.84D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=14 EnMin= -353.225922860737 IErMin=16 ErrMin= 3.84D-08 + ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.10D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.267D-07 0.479D-06 0.553D-06 0.432D-06-0.316D-05-0.152D-04 + Coeff-Com: -0.218D-04 0.240D-04 0.298D-03 0.136D-03-0.113D-02-0.810D-02 + Coeff-Com: 0.290D-01-0.429D-01-0.126D+00 0.115D+01 + Coeff: -0.267D-07 0.479D-06 0.553D-06 0.432D-06-0.316D-05-0.152D-04 + Coeff: -0.218D-04 0.240D-04 0.298D-03 0.136D-03-0.113D-02-0.810D-02 + Coeff: 0.290D-01-0.429D-01-0.126D+00 0.115D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.74D-09 MaxDP=1.45D-07 DE=-2.12D-07 OVMax= 6.28D-07 + + SCF Done: E(RwB97XD) = -353.225922336 A.U. after 16 cycles + NFock= 16 Conv=0.67D-08 -V/T= 2.0037 + KE= 3.519175042159D+02 PE=-1.260205403598D+03 EE= 3.393676889241D+02 + Leave Link 502 at Mon Aug 5 14:30:03 2024, MaxMem= 4294967296 cpu: 338.3 + (Enter /usr/local/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 192 + NBasis= 192 NAE= 22 NBE= 22 NFC= 0 NFV= 0 + NROrb= 192 NOA= 22 NOB= 22 NVA= 170 NVB= 170 + + **** Warning!!: The largest alpha MO coefficient is 0.12180518D+02 + + Leave Link 801 at Mon Aug 5 14:30:03 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l1101.exe) + Using compressed storage, NAtomX= 7. + Will process 8 centers per pass. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Mon Aug 5 14:30:04 2024, MaxMem= 4294967296 cpu: 16.3 + (Enter /usr/local/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Mon Aug 5 14:30:04 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 7. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 4294967136. + G2DrvN: will do 8 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Mon Aug 5 14:30:24 2024, MaxMem= 4294967296 cpu: 318.6 + (Enter /usr/local/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=1111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Using symmetry in CPHF. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 4294967030 using IRadAn= 1. + Generate precomputed XC quadrature information. + Keep R1 ints in memory in canonical form, NReq=348853725. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Solving linear equations simultaneously, MaxMat= 0. + There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 18 vectors produced by pass 0 Test12= 1.56D-14 4.17D-09 XBig12= 8.81D-02 1.13D-01. + AX will form 18 AO Fock derivatives at one time. + 18 vectors produced by pass 1 Test12= 1.56D-14 4.17D-09 XBig12= 3.30D-02 6.91D-02. + 18 vectors produced by pass 2 Test12= 1.56D-14 4.17D-09 XBig12= 2.14D-03 1.30D-02. + 18 vectors produced by pass 3 Test12= 1.56D-14 4.17D-09 XBig12= 4.79D-05 1.65D-03. + 18 vectors produced by pass 4 Test12= 1.56D-14 4.17D-09 XBig12= 9.55D-07 1.70D-04. + 18 vectors produced by pass 5 Test12= 1.56D-14 4.17D-09 XBig12= 1.11D-08 2.32D-05. + 18 vectors produced by pass 6 Test12= 1.56D-14 4.17D-09 XBig12= 7.81D-11 1.69D-06. + 16 vectors produced by pass 7 Test12= 1.56D-14 4.17D-09 XBig12= 4.87D-13 1.17D-07. + 3 vectors produced by pass 8 Test12= 1.56D-14 4.17D-09 XBig12= 2.67D-15 1.01D-08. + InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 + Solved reduced A of dimension 145 with 18 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Mon Aug 5 14:30:51 2024, MaxMem= 4294967296 cpu: 430.6 + (Enter /usr/local/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") + (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') + (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') + (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') + (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") + (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") + (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -19.41840 -19.31496 -14.62270 -14.60942 -14.44596 + Alpha occ. eigenvalues -- -10.39487 -1.34412 -1.28595 -1.09827 -1.02043 + Alpha occ. eigenvalues -- -0.87956 -0.74493 -0.68508 -0.65030 -0.61164 + Alpha occ. eigenvalues -- -0.57781 -0.55591 -0.47224 -0.45214 -0.45097 + Alpha occ. eigenvalues -- -0.38439 -0.36017 + Alpha virt. eigenvalues -- -0.00295 0.03616 0.07804 0.10156 0.13543 + Alpha virt. eigenvalues -- 0.19329 0.25026 0.26703 0.28317 0.28517 + Alpha virt. eigenvalues -- 0.32608 0.37413 0.38163 0.38990 0.41104 + Alpha virt. eigenvalues -- 0.43728 0.45327 0.45613 0.48013 0.50818 + Alpha virt. eigenvalues -- 0.52048 0.52621 0.56015 0.57728 0.60036 + Alpha virt. eigenvalues -- 0.63873 0.64489 0.67160 0.70185 0.72775 + Alpha virt. eigenvalues -- 0.73038 0.79032 0.84180 0.86875 0.87525 + Alpha virt. eigenvalues -- 0.97338 0.99620 0.99714 1.06092 1.06823 + Alpha virt. eigenvalues -- 1.21014 1.25086 1.30887 1.30933 1.32032 + Alpha virt. eigenvalues -- 1.32253 1.42695 1.44781 1.45054 1.46864 + Alpha virt. eigenvalues -- 1.50159 1.57948 1.59003 1.63542 1.64971 + Alpha virt. eigenvalues -- 1.70396 1.73557 1.76005 1.84892 1.85269 + Alpha virt. eigenvalues -- 1.87491 1.93324 1.96996 1.98408 2.00130 + Alpha virt. eigenvalues -- 2.11446 2.11932 2.15372 2.16420 2.20376 + Alpha virt. eigenvalues -- 2.20537 2.29004 2.29969 2.35242 2.49172 + Alpha virt. eigenvalues -- 2.51629 2.55008 2.55679 2.61396 2.69198 + Alpha virt. eigenvalues -- 2.71001 2.72099 2.75243 2.76272 2.81077 + Alpha virt. eigenvalues -- 2.91955 2.94342 2.98181 2.98922 2.99821 + Alpha virt. eigenvalues -- 3.09011 3.11497 3.16079 3.20205 3.24403 + Alpha virt. eigenvalues -- 3.34139 3.45383 3.49373 3.50315 3.66521 + Alpha virt. eigenvalues -- 3.68459 3.73856 3.74148 3.81340 3.93045 + Alpha virt. eigenvalues -- 3.98789 4.05413 4.05924 4.12373 4.14803 + Alpha virt. eigenvalues -- 4.32871 4.36259 4.40454 4.47543 4.50901 + Alpha virt. eigenvalues -- 4.52196 4.55218 4.56083 4.65777 4.65963 + Alpha virt. eigenvalues -- 4.69422 4.70470 4.76148 4.77929 4.84287 + Alpha virt. eigenvalues -- 4.88485 4.94288 5.04522 5.16901 5.18677 + Alpha virt. eigenvalues -- 5.20390 5.22841 5.28719 5.31052 5.31614 + Alpha virt. eigenvalues -- 5.37676 5.41411 5.46353 5.47733 5.55984 + Alpha virt. eigenvalues -- 5.62441 5.74797 5.77485 5.85530 5.91140 + Alpha virt. eigenvalues -- 6.02543 6.34125 6.34760 6.40764 6.42121 + Alpha virt. eigenvalues -- 6.46820 6.57460 6.58564 6.68052 6.83860 + Alpha virt. eigenvalues -- 6.85698 6.87309 6.96002 7.01549 7.17701 + Alpha virt. eigenvalues -- 7.22837 7.30314 7.46079 7.67807 23.29875 + Alpha virt. eigenvalues -- 31.86918 31.95663 32.21131 43.87469 44.34859 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.248212 0.846706 -0.028545 0.002347 0.000725 -0.013888 + 2 C 0.846706 4.776258 0.319669 -0.042093 -0.005915 0.025792 + 3 O -0.028545 0.319669 7.820771 0.062566 0.000513 0.008426 + 4 N 0.002347 -0.042093 0.062566 6.604525 0.148797 -0.128465 + 5 N 0.000725 -0.005915 0.000513 0.148797 6.396318 0.324718 + 6 O -0.013888 0.025792 0.008426 -0.128465 0.324718 8.081610 + 7 H -0.000148 0.001933 -0.026160 0.364209 -0.018707 0.005957 + 7 + 1 N -0.000148 + 2 C 0.001933 + 3 O -0.026160 + 4 N 0.364209 + 5 N -0.018707 + 6 O 0.005957 + 7 H 0.375434 + Mulliken charges: + 1 + 1 N -0.055410 + 2 C 0.077652 + 3 O -0.157239 + 4 N -0.011885 + 5 N 0.153550 + 6 O -0.304150 + 7 H 0.297482 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.055410 + 2 C 0.077652 + 3 O -0.157239 + 4 N 0.285598 + 5 N 0.153550 + 6 O -0.304150 + APT charges: + 1 + 1 N 0.548404 + 2 C -0.475302 + 3 O -0.258761 + 4 N -0.304457 + 5 N 0.040382 + 6 O -0.279057 + 7 H 0.728791 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 N 0.548404 + 2 C -0.475302 + 3 O -0.258761 + 4 N 0.424334 + 5 N 0.040382 + 6 O -0.279057 + Electronic spatial extent (au): = 478.9523 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.1651 Y= 5.3389 Z= 0.0000 Tot= 5.4645 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.5858 YY= -33.7581 ZZ= -31.9105 + XY= -3.7648 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5010 YY= 0.3267 ZZ= 2.1743 + XY= -3.7648 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.7816 YYY= 41.1264 ZZZ= 0.0000 XYY= 3.6204 + XXY= 4.1957 XXZ= 0.0000 XZZ= 1.6434 YZZ= 2.3951 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -275.9242 YYYY= -306.4966 ZZZZ= -27.2024 XXXY= -60.6278 + XXXZ= 0.0000 YYYX= -87.9442 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -104.6336 XXZZ= -47.4787 YYZZ= -56.3721 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.0166 + N-N= 2.156942881214D+02 E-N=-1.260205401943D+03 KE= 3.519175042159D+02 + Symmetry A' KE= 3.362837980446D+02 + Symmetry A" KE= 1.563370617133D+01 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 52.722 -2.703 67.058 0.000 0.000 27.665 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Aug 5 14:30:52 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 8 Len= 415 + Leave Link 701 at Mon Aug 5 14:30:53 2024, MaxMem= 4294967296 cpu: 15.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:30:53 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100147 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100547 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 767.8 + (Enter /usr/local/g09/l716.exe) + Dipole =-4.58373213D-01 2.10047291D+00 4.43200353D-17 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000255609 -0.000022594 0.000109269 + 2 6 -0.000216310 0.000249370 -0.000092949 + 3 8 0.000063418 -0.000467104 0.000028072 + 4 7 -0.000086164 0.000395809 -0.000037643 + 5 7 -0.000148329 -0.000160890 -0.000063046 + 6 8 0.000153917 0.000013542 0.000065741 + 7 1 -0.000022142 -0.000008132 -0.000009445 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000467104 RMS 0.000177899 + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.103601D+01 + 2 0.136616D+00 0.419150D-01 + 3 0.432224D+00 0.583384D-01 0.208384D+00 + 4 -0.101361D+01 -0.124669D+00 -0.413880D+00 0.142080D+01 + 5 -0.129017D+00 -0.523289D-01 -0.551124D-01 0.212354D+00 0.145894D+00 + 6 -0.413871D+00 -0.532544D-01 -0.221147D+00 0.573652D+00 0.905961D-01 + 7 -0.327696D-01 -0.167343D-01 -0.212343D-01 -0.343616D+00 -0.102848D+00 + 8 -0.440785D-02 0.190275D-01 -0.188769D-02 -0.916352D-01 -0.120913D+00 + 9 -0.212600D-01 -0.715478D-02 0.793672D-02 -0.136896D+00 -0.437422D-01 + 10 0.123126D-01 0.177797D-02 0.428235D-02 -0.657714D-01 0.127294D-01 + 11 -0.420428D-02 -0.213764D-02 -0.178727D-02 -0.152874D-01 0.236028D-01 + 12 0.429483D-02 0.768946D-03 0.411563D-02 -0.239031D-01 0.536972D-02 + 13 -0.843977D-02 -0.463879D-02 -0.287702D-02 0.243515D-01 0.172968D-01 + 14 -0.215745D-02 -0.392418D-02 -0.917208D-03 0.121708D-01 0.726215D-02 + 15 -0.288219D-02 -0.197748D-02 -0.291156D-02 0.854955D-02 0.738474D-02 + 16 0.548323D-02 0.790520D-02 0.132753D-02 -0.195963D-01 -0.128312D-01 + 17 0.264188D-02 -0.342886D-02 0.114090D-02 0.355222D-02 0.209920D-02 + 18 0.133851D-02 0.338992D-02 0.290274D-02 -0.737286D-02 -0.549206D-02 + 19 0.101837D-02 -0.257643D-03 0.156773D-03 -0.255924D-02 0.231470D-02 + 20 0.528402D-03 0.877086D-03 0.225318D-03 0.351361D-02 -0.561571D-02 + 21 0.155135D-03 -0.110559D-03 0.719259D-03 -0.149483D-03 0.996140D-03 + 6 7 8 9 10 + 6 0.322196D+00 + 7 -0.136873D+00 0.505665D+00 + 8 -0.389512D-01 0.460005D-01 0.245795D+00 + 9 -0.811984D-01 0.214711D+00 0.191496D-01 0.946636D-01 + 10 -0.239615D-01 -0.113261D+00 0.132364D-01 -0.515207D-01 0.642879D+00 + 11 -0.660187D-02 0.296989D-01 -0.136271D+00 0.129896D-01 0.234185D+00 + 12 -0.199820D-01 -0.515550D-01 0.595523D-02 -0.147947D-01 0.279548D+00 + 13 0.853886D-02 -0.372617D-01 0.682564D-01 -0.225890D-01 -0.124842D+00 + 14 0.519439D-02 0.191204D-01 -0.388279D-01 0.828298D-02 0.551076D-02 + 15 0.792165D-02 -0.224865D-01 0.292788D-01 0.560005D-02 -0.457432D-01 + 16 -0.733870D-02 0.343386D-01 -0.229095D-01 0.205868D-01 -0.269470D-01 + 17 0.150857D-02 -0.868738D-02 0.231625D-01 -0.378906D-02 -0.997287D-01 + 18 -0.549812D-02 0.205572D-01 -0.986617D-02 -0.492373D-02 -0.186979D-01 + 19 -0.146982D-03 -0.130954D-01 -0.854082D-02 -0.303193D-02 -0.324370D+00 + 20 0.150844D-02 0.334494D-01 0.802729D-02 0.142638D-01 -0.167711D+00 + 21 -0.229251D-02 -0.311950D-02 -0.367866D-02 -0.728347D-02 -0.143907D+00 + 11 12 13 14 15 + 11 0.607201D+00 + 12 0.987752D-01 0.106762D+00 + 13 0.212811D-02 -0.457361D-01 0.665194D+00 + 14 -0.214079D+00 0.276405D-02 0.135792D+00 0.411402D+00 + 15 0.131864D-02 -0.373664D-01 0.260024D+00 0.572827D-01 0.166993D+00 + 16 -0.875833D-01 -0.187233D-01 -0.523556D+00 -0.173578D+00 -0.207931D+00 + 17 -0.123717D+00 -0.423201D-01 -0.186138D+00 -0.153257D+00 -0.792925D-01 + 18 -0.371303D-01 0.938580D-02 -0.207904D+00 -0.739258D-01 -0.124778D+00 + 19 -0.158937D+00 -0.143925D+00 0.455368D-02 0.314210D-02 0.104687D-01 + 20 -0.154600D+00 -0.713131D-01 -0.326963D-01 -0.857690D-02 -0.139949D-01 + 21 -0.675640D-01 -0.481203D-01 0.105434D-01 0.131888D-02 -0.154588D-01 + 16 17 18 19 20 + 16 0.526116D+00 + 17 0.284813D+00 0.261663D+00 + 18 0.215159D+00 0.121199D+00 0.112881D+00 + 19 0.416103D-02 0.354741D-02 -0.307908D-02 0.330292D+00 + 20 0.418444D-02 -0.652201D-02 0.182528D-02 0.158732D+00 0.166410D+00 + 21 -0.308041D-02 0.155308D-02 0.100301D-01 0.139558D+00 0.674852D-01 + 21 + 21 0.624057D-01 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Force constants in internal coordinates: + 1 2 3 4 5 + 1 0.123896D+01 + 2 0.321334D-01 0.525748D+00 + 3 -0.120270D-01 0.417903D-01 0.255504D+00 + 4 -0.426231D-03 0.175541D-01 0.292280D-01 0.370993D+00 + 5 -0.124237D-02 -0.605586D-03 -0.697940D-02 0.870162D-03 0.483562D+00 + 6 0.738723D-02 -0.130035D-01 0.283690D-01 0.158272D+00 -0.431233D-02 + 7 -0.747366D-02 0.928442D-01 0.708447D-01 0.237762D-01 -0.114008D-02 + 8 0.370327D-02 0.122670D-01 0.527283D-03 -0.148416D-01 -0.243680D-02 + 9 -0.174485D-02 -0.352976D-02 0.265440D-01 -0.966173D-02 -0.129200D-02 + 10 -0.195842D-02 -0.873727D-02 -0.270713D-01 0.245034D-01 0.372880D-02 + 11 -0.210247D-02 0.298091D-01 -0.740435D-01 0.105178D+00 0.401926D-02 + 12 -0.153865D-01 -0.115881D-01 0.181915D-01 0.155727D-01 0.638757D-04 + 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 6 7 8 9 10 + 6 0.794032D+00 + 7 -0.812506D-02 0.349585D+00 + 8 -0.985791D-02 0.697525D-01 0.161755D+00 + 9 0.397303D-02 -0.215602D-01 -0.854832D-01 0.110650D+00 + 10 0.588488D-02 -0.481923D-01 -0.762722D-01 -0.251668D-01 0.101439D+00 + 11 0.100372D+00 0.503229D-01 -0.386980D-01 0.218863D-02 0.365093D-01 + 12 -0.116660D-01 0.396883D-01 0.388262D-01 -0.213111D-01 -0.175151D-01 + 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 + 11 12 13 14 15 + 11 0.437327D+00 + 12 0.336003D-01 0.111742D+00 + 13 0.000000D+00 0.000000D+00 0.100419D+00 + 14 0.000000D+00 0.000000D+00 0.434318D-02 -0.929534D-02 + 15 0.000000D+00 0.000000D+00 0.285324D-02 -0.436643D-02 -0.572558D-02 + 16 0.000000D+00 0.000000D+00 -0.122737D-02 -0.141735D-02 -0.610132D-03 + 17 0.000000D+00 0.000000D+00 0.394667D-03 -0.678323D-02 0.869511D-03 + 16 17 + 16 0.235830D-01 + 17 0.227042D-01 0.143730D-01 + Leave Link 716 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Red2BG is reusing G-inverse. + Internal Forces: Max 0.000403254 RMS 0.000153836 + Search for a local minimum. + Step number 1 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .15384D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Second derivative matrix not updated -- analytic derivatives used. + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.23896 + R2 0.03213 0.52575 + R3 -0.01203 0.04179 0.25550 + R4 -0.00043 0.01755 0.02923 0.37099 + R5 -0.00124 -0.00061 -0.00698 0.00087 0.48356 + R6 0.00739 -0.01300 0.02837 0.15827 -0.00431 + A1 -0.00747 0.09284 0.07084 0.02378 -0.00114 + A2 0.00370 0.01227 0.00053 -0.01484 -0.00244 + A3 -0.00174 -0.00353 0.02654 -0.00966 -0.00129 + A4 -0.00196 -0.00874 -0.02707 0.02450 0.00373 + A5 -0.00210 0.02981 -0.07404 0.10518 0.00402 + A6 -0.01539 -0.01159 0.01819 0.01557 0.00006 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79403 + A1 -0.00813 0.34958 + A2 -0.00986 0.06975 0.16176 + A3 0.00397 -0.02156 -0.08548 0.11065 + A4 0.00588 -0.04819 -0.07627 -0.02517 0.10144 + A5 0.10037 0.05032 -0.03870 0.00219 0.03651 + A6 -0.01167 0.03969 0.03883 -0.02131 -0.01752 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.43733 + A6 0.03360 0.11174 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08141 0.10068 + Eigenvalues --- 0.11514 0.15133 0.23626 0.30470 0.37651 + Eigenvalues --- 0.46313 0.48714 0.59814 0.88665 1.24089 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41785 -0.30926 0.15006 0.04499 + R3 A5 A6 A2 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74393 0.51897 -0.40714 0.10677 0.00896 + A5 A4 A6 A3 A2 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= -4.30D-12 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= 1.97D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.40D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -7.34D-06. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.02651488 RMS(Int)= 0.00118585 + Iteration 2 RMS(Cart)= 0.00154453 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065576 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065576 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17401 0.00028 0.00000 0.00000 -0.00046 2.17355 + R2 2.45232 0.00012 0.00000 0.00000 -0.00076 2.45156 + R3 2.67737 0.00024 0.00000 0.00000 -0.00288 2.67449 + R4 2.46670 -0.00015 0.00000 0.00000 -0.00022 2.46647 + R5 1.90100 0.00003 0.00000 0.00000 -0.00090 1.90009 + R6 2.26191 0.00015 0.00000 0.00000 -0.00106 2.26085 + A1 2.08970 -0.00040 0.00000 0.00000 0.00213 2.09182 + A2 2.26761 -0.00010 0.00000 0.00000 0.00023 2.26785 + A3 1.91717 0.00005 0.00000 0.00000 0.00052 1.91768 + A4 2.09841 0.00005 0.00000 0.00000 -0.00075 2.09765 + A5 2.06889 -0.00014 0.00000 0.00000 -0.00016 2.06873 + A6 3.34304 0.00011 0.00000 0.00000 0.00006 3.34311 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 -3.14159 0.00000 0.00000 -0.00574 0.00000 -3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000403 0.000015 NO + RMS Force 0.000154 0.000010 NO + Maximum Displacement 0.003592 0.000060 NO + RMS Displacement 0.001544 0.000040 NO + Predicted change in Energy=-4.399825D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226489 -0.518045 0.856114 + 2 6 0 1.175834 -0.651349 0.407446 + 3 8 0 0.042257 -1.056573 -0.076087 + 4 7 0 -0.925014 -0.110561 -0.491375 + 5 7 0 -0.881980 1.193838 -0.475707 + 6 8 0 0.102813 1.728065 -0.056019 + 7 1 0 -1.740397 -0.585376 -0.838799 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150195 0.000000 + 3 O 2.435135 1.297308 0.000000 + 4 N 3.451629 2.348168 1.415279 0.000000 + 5 N 3.790366 2.901598 2.465412 1.305202 0.000000 + 6 O 3.222887 2.650997 2.785368 2.150932 1.196392 + 7 H 4.314331 3.172047 1.995397 1.005486 2.008560 + 6 7 + 6 O 0.000000 + 7 H 3.059767 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.64D+00 + 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 -2.260639 0.275948 0.000000 + 2 6 0 -1.153360 0.587210 0.000000 + 3 8 0 0.000000 1.181153 0.000000 + 4 7 0 1.188292 0.412402 0.000000 + 5 7 0 1.348210 -0.882966 0.000000 + 6 8 0 0.375023 -1.578854 0.000000 + 7 1 0 1.988932 1.020660 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6792441 3.2634694 2.2901978 + Leave Link 202 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7496978468 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014823347 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7482155121 Hartrees. + Leave Link 301 at Mon Aug 5 14:31:41 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:31:42 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:31:42 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.814768 0.000000 0.000000 0.579787 Ang= 70.87 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:31:42 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225916555861 + DIIS: error= 1.09D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225916555861 IErMin= 1 ErrMin= 1.09D-04 + ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.28D-06 MaxDP=1.87D-04 OVMax= 5.14D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225921070522 Delta-E= -0.000004514661 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225921070522 IErMin= 2 ErrMin= 2.12D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.598D-01 0.106D+01 + Coeff: -0.598D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=8.11D-05 DE=-4.51D-06 OVMax= 1.69D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225921287852 Delta-E= -0.000000217330 Rises=F Damp=F + DIIS: error= 2.33D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225921287852 IErMin= 2 ErrMin= 2.12D-05 + ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-08 BMatP= 1.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.504D-01 0.432D+00 0.618D+00 + Coeff: -0.504D-01 0.432D+00 0.618D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.47D-05 DE=-2.17D-07 OVMax= 9.37D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225921336229 Delta-E= -0.000000048377 Rises=F Damp=F + DIIS: error= 1.23D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225921336229 IErMin= 4 ErrMin= 1.23D-05 + ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01 0.521D-01 0.360D+00 0.604D+00 + Coeff: -0.167D-01 0.521D-01 0.360D+00 0.604D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=1.40D-05 DE=-4.84D-08 OVMax= 4.49D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225921356644 Delta-E= -0.000000020415 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225921356644 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.227D-02-0.589D-01 0.451D-01 0.256D+00 0.756D+00 + Coeff: 0.227D-02-0.589D-01 0.451D-01 0.256D+00 0.756D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.01D-05 DE=-2.04D-08 OVMax= 1.64D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225921358757 Delta-E= -0.000000002114 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225921358757 IErMin= 6 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-10 BMatP= 2.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.334D-01-0.138D-01 0.647D-01 0.357D+00 0.623D+00 + Coeff: 0.256D-02-0.334D-01-0.138D-01 0.647D-01 0.357D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.92D-06 DE=-2.11D-09 OVMax= 5.11D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225921359025 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225921359025 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.75D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.402D-03 0.179D-03-0.122D-01-0.241D-01-0.345D-01 0.160D+00 + Coeff-Com: 0.910D+00 + Coeff: 0.402D-03 0.179D-03-0.122D-01-0.241D-01-0.345D-01 0.160D+00 + Coeff: 0.910D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.94D-08 MaxDP=1.86D-06 DE=-2.68D-10 OVMax= 4.75D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225921359068 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225921359068 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-03 0.428D-02-0.210D-02-0.155D-01-0.562D-01-0.344D-01 + Coeff-Com: 0.347D+00 0.757D+00 + Coeff: -0.180D-03 0.428D-02-0.210D-02-0.155D-01-0.562D-01-0.344D-01 + Coeff: 0.347D+00 0.757D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.60D-07 DE=-4.29D-11 OVMax= 1.30D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225921359079 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 4.68D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225921359079 IErMin= 9 ErrMin= 4.68D-08 + ErrMax= 4.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-13 BMatP= 4.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.947D-04 0.143D-02 0.648D-03-0.322D-02-0.149D-01-0.287D-01 + Coeff-Com: 0.439D-01 0.256D+00 0.745D+00 + Coeff: -0.947D-04 0.143D-02 0.648D-03-0.322D-02-0.149D-01-0.287D-01 + Coeff: 0.439D-01 0.256D+00 0.745D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.05D-09 MaxDP=1.75D-07 DE=-1.08D-11 OVMax= 5.49D-07 + + SCF Done: E(RwB97XD) = -353.225921359 A.U. after 9 cycles + NFock= 9 Conv=0.70D-08 -V/T= 2.0037 + KE= 3.519248557153D+02 PE=-1.260314882293D+03 EE= 3.394158897064D+02 + Leave Link 502 at Mon Aug 5 14:31:54 2024, MaxMem= 4294967296 cpu: 190.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:31:55 2024, MaxMem= 4294967296 cpu: 14.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:31:55 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 142.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83263392D+00 1.12146529D+00-4.64652388D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000763355 0.000073340 0.000326029 + 2 6 -0.000515602 0.000508188 -0.000221377 + 3 8 0.000171280 -0.001161899 0.000075611 + 4 7 -0.000211855 0.000685984 -0.000091956 + 5 7 -0.000852395 -0.000235985 -0.000363737 + 6 8 0.000986595 0.000373103 0.000420794 + 7 1 -0.000341378 -0.000242731 -0.000145365 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001161899 RMS 0.000515349 + Leave Link 716 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001132642 RMS 0.000510176 + Search for a local minimum. + Step number 2 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .51018D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 1 2 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.23410 + R2 0.02934 0.52414 + R3 -0.02617 0.03379 0.23292 + R4 -0.00688 0.01389 0.01773 0.36528 + R5 -0.00316 -0.00173 -0.01579 -0.00294 0.48337 + R6 0.00296 -0.01560 0.00765 0.14932 -0.00469 + A1 -0.02023 0.08575 0.06832 0.02040 -0.01218 + A2 -0.01206 0.00344 -0.00977 -0.02183 -0.01484 + A3 0.00760 0.00171 0.03367 -0.00512 0.00588 + A4 0.00446 -0.00515 -0.02390 0.02694 0.00896 + A5 -0.01774 0.02104 -0.08680 0.09725 -0.00784 + A6 -0.01137 -0.00932 0.02292 0.01818 0.00286 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79333 + A1 -0.03436 0.38055 + A2 -0.03925 0.09466 0.17880 + A3 0.02096 -0.03442 -0.09362 0.11437 + A4 0.01828 -0.06024 -0.08518 -0.02074 0.10592 + A5 0.07231 0.07027 -0.02669 -0.00313 0.02981 + A6 -0.00506 0.03725 0.03851 -0.02151 -0.01700 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.44474 + A6 0.03424 0.11103 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07636 0.10068 + Eigenvalues --- 0.11444 0.14109 0.23746 0.30742 0.40733 + Eigenvalues --- 0.48175 0.48660 0.60749 0.87135 1.23724 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30919 0.14999 0.04499 + A6 A5 A2 A4 R3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74407 0.51884 -0.40701 0.10691 0.00896 + R3 A1 R6 R5 R2 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 5.58D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= 3.53D-10 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.97D-10. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -4.35D-05. + Quartic linear search produced a step of -0.39711. + Iteration 1 RMS(Cart)= 0.02645733 RMS(Int)= 0.00118510 + Iteration 2 RMS(Cart)= 0.00154210 RMS(Int)= 0.00065572 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065572 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065572 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.70D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17355 0.00083 0.00018 0.00000 -0.00027 2.17328 + R2 2.45156 0.00043 0.00030 0.00000 -0.00046 2.45110 + R3 2.67449 0.00073 0.00114 0.00000 -0.00173 2.67276 + R4 2.46647 0.00015 0.00009 0.00000 -0.00013 2.46634 + R5 1.90009 0.00044 0.00036 0.00000 -0.00055 1.89955 + R6 2.26085 0.00113 0.00042 0.00000 -0.00064 2.26022 + A1 2.09182 -0.00104 -0.00084 0.00000 0.00128 2.09311 + A2 2.26785 -0.00046 -0.00009 0.00000 0.00014 2.26799 + A3 1.91768 0.00020 -0.00021 0.00000 0.00032 1.91800 + A4 2.09765 0.00026 0.00030 0.00000 -0.00045 2.09720 + A5 2.06873 -0.00034 0.00007 0.00000 -0.00010 2.06863 + A6 3.34311 0.00007 -0.00003 0.00000 0.00004 3.34315 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001133 0.000015 NO + RMS Force 0.000510 0.000010 NO + Maximum Displacement 0.002161 0.000060 NO + RMS Displacement 0.000929 0.000040 NO + Predicted change in Energy=-4.972649D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226623 -0.519188 0.856173 + 2 6 0 1.175991 -0.651448 0.407513 + 3 8 0 0.042306 -1.055537 -0.076068 + 4 7 0 -0.924706 -0.110582 -0.491243 + 5 7 0 -0.882347 1.193771 -0.475864 + 6 8 0 0.101941 1.728342 -0.056392 + 7 1 0 -1.739807 -0.585356 -0.838547 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150050 0.000000 + 3 O 2.434746 1.297066 0.000000 + 4 N 3.451574 2.348026 1.414362 0.000000 + 5 N 3.791338 2.902058 2.464590 1.305131 0.000000 + 6 O 3.224661 2.651828 2.784587 2.150522 1.196055 + 7 H 4.313818 3.171579 1.994585 1.005197 2.008001 + 6 7 + 6 O 0.000000 + 7 H 3.058922 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 4.67D-06 + 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 -2.261077 0.277073 0.000000 + 2 6 0 -1.153658 0.587297 0.000000 + 3 8 0 0.000000 1.180133 0.000000 + 4 7 0 1.187844 0.412379 0.000000 + 5 7 0 1.348476 -0.882830 0.000000 + 6 8 0 0.375882 -1.578968 0.000000 + 7 1 0 1.988191 1.020544 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6870566 3.2618121 2.2900753 + Leave Link 202 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7821508768 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014820510 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7806688257 Hartrees. + Leave Link 301 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 3.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:32:04 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.814764 0.000000 0.000000 0.579792 Ang= 70.87 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 6.03D-01 + Max alpha theta= 0.057 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:32:05 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225911569180 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225911569180 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 16.685 Goal= None Shift= 0.000 + RMSDP=9.26D-06 MaxDP=1.87D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225916076627 Delta-E= -0.000004507447 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225916076627 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.592D-01 0.106D+01 + Coeff: -0.592D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=8.18D-05 DE=-4.51D-06 OVMax= 1.68D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225916293871 Delta-E= -0.000000217245 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225916293871 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 1.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-01 0.430D+00 0.620D+00 + Coeff: -0.502D-01 0.430D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.45D-05 DE=-2.17D-07 OVMax= 9.36D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225916341933 Delta-E= -0.000000048062 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225916341933 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01 0.531D-01 0.361D+00 0.603D+00 + Coeff: -0.167D-01 0.531D-01 0.361D+00 0.603D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-07 MaxDP=1.42D-05 DE=-4.81D-08 OVMax= 4.49D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225916362239 Delta-E= -0.000000020306 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225916362239 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-02-0.585D-01 0.450D-01 0.256D+00 0.756D+00 + Coeff: 0.222D-02-0.585D-01 0.450D-01 0.256D+00 0.756D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.00D-05 DE=-2.03D-08 OVMax= 1.65D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225916364348 Delta-E= -0.000000002109 Rises=F Damp=F + DIIS: error= 1.03D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225916364348 IErMin= 6 ErrMin= 1.03D-06 + ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 2.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.334D-01-0.140D-01 0.649D-01 0.358D+00 0.622D+00 + Coeff: 0.256D-02-0.334D-01-0.140D-01 0.649D-01 0.358D+00 0.622D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.79D-08 MaxDP=3.92D-06 DE=-2.11D-09 OVMax= 5.14D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225916364627 Delta-E= -0.000000000279 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225916364627 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D-03 0.661D-04-0.121D-01-0.238D-01-0.336D-01 0.159D+00 + Coeff-Com: 0.910D+00 + Coeff: 0.410D-03 0.661D-04-0.121D-01-0.238D-01-0.336D-01 0.159D+00 + Coeff: 0.910D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.90D-08 MaxDP=1.84D-06 DE=-2.79D-10 OVMax= 4.72D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225916364665 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225916364665 IErMin= 8 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.197D-02-0.153D-01-0.558D-01-0.353D-01 + Coeff-Com: 0.342D+00 0.762D+00 + Coeff: -0.178D-03 0.424D-02-0.197D-02-0.153D-01-0.558D-01-0.353D-01 + Coeff: 0.342D+00 0.762D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.04D-08 MaxDP=9.57D-07 DE=-3.84D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225916364669 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.86D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225916364669 IErMin= 9 ErrMin= 3.86D-08 + ErrMax= 3.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 4.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.902D-04 0.132D-02 0.712D-03-0.286D-02-0.135D-01-0.279D-01 + Coeff-Com: 0.346D-01 0.238D+00 0.769D+00 + Coeff: -0.902D-04 0.132D-02 0.712D-03-0.286D-02-0.135D-01-0.279D-01 + Coeff: 0.346D-01 0.238D+00 0.769D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.16D-09 MaxDP=1.78D-07 DE=-4.09D-12 OVMax= 5.64D-07 + + SCF Done: E(RwB97XD) = -353.225916365 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519293078968D+02 PE=-1.260380814066D+03 EE= 3.394449209788D+02 + Leave Link 502 at Mon Aug 5 14:32:17 2024, MaxMem= 4294967296 cpu: 190.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:32:18 2024, MaxMem= 4294967296 cpu: 13.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:32:18 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 150.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83165782D+00 1.12146673D+00-1.34649838D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001079122 0.000131764 0.000460835 + 2 6 -0.000691753 0.000617660 -0.000296874 + 3 8 0.000246473 -0.001608094 0.000108672 + 4 7 -0.000306138 0.000908834 -0.000132708 + 5 7 -0.001276258 -0.000286675 -0.000544748 + 6 8 0.001485265 0.000622113 0.000633357 + 7 1 -0.000536712 -0.000385602 -0.000228533 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001608094 RMS 0.000737730 + Leave Link 716 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001728852 RMS 0.000731180 + Search for a local minimum. + Step number 3 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .73118D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 1 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.23582 + R2 0.03036 0.52475 + R3 -0.02092 0.03679 0.24106 + R4 -0.00489 0.01505 0.02154 0.36694 + R5 -0.00246 -0.00129 -0.01240 -0.00177 0.48345 + R6 0.00450 -0.01463 0.01552 0.15203 -0.00457 + A1 -0.01598 0.08807 0.06812 0.02152 -0.00837 + A2 -0.00686 0.00633 -0.00722 -0.01964 -0.01062 + A3 0.00451 -0.00001 0.03175 -0.00654 0.00344 + A4 0.00235 -0.00632 -0.02453 0.02618 0.00718 + A5 -0.01258 0.02392 -0.08326 0.09971 -0.00381 + A6 -0.01283 -0.01015 0.02131 0.01730 0.00182 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79342 + A1 -0.02523 0.36900 + A2 -0.02922 0.08523 0.17200 + A3 0.01517 -0.02950 -0.09028 0.11277 + A4 0.01405 -0.05573 -0.08172 -0.02249 0.10422 + A5 0.08184 0.06261 -0.03172 -0.00077 0.03249 + A6 -0.00752 0.03841 0.03891 -0.02159 -0.01731 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.44132 + A6 0.03427 0.11125 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04531874 RMS(Int)= 0.00046437 + Iteration 2 RMS(Cart)= 0.00144685 RMS(Int)= 0.00000059 + Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17328 0.00118 0.00000 0.03405 0.03405 2.20733 + R2 2.45110 0.00062 0.00000 0.01803 0.01803 2.46913 + R3 2.67276 0.00109 0.00000 0.03154 0.03154 2.70430 + R4 2.46634 0.00035 0.00000 0.01004 0.01004 2.47638 + R5 1.89955 0.00069 0.00000 0.02009 0.02009 1.91964 + R6 2.26022 0.00173 0.00000 0.05000 0.05000 2.31022 + A1 2.09311 -0.00136 0.00000 -0.03936 -0.03936 2.05375 + A2 2.26799 -0.00059 0.00000 -0.01716 -0.01716 2.25083 + A3 1.91800 0.00024 0.00000 0.00704 0.00704 1.92504 + A4 2.09720 0.00035 0.00000 0.01012 0.01012 2.10732 + A5 2.06863 -0.00038 0.00000 -0.01104 -0.01104 2.05759 + A6 3.34315 0.00003 0.00000 0.00088 0.00088 3.34403 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001729 0.000015 NO + RMS Force 0.000731 0.000010 NO + Maximum Displacement 0.103299 0.000060 NO + RMS Displacement 0.046445 0.000040 NO + Predicted change in Energy=-2.300752D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.225053 -0.464525 0.855388 + 2 6 0 1.162343 -0.635270 0.401648 + 3 8 0 0.032983 -1.082248 -0.079996 + 4 7 0 -0.939232 -0.118681 -0.497434 + 5 7 0 -0.867590 1.189506 -0.469549 + 6 8 0 0.155514 1.697052 -0.033435 + 7 1 0 -1.769070 -0.585833 -0.851050 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.168069 0.000000 + 3 O 2.462052 1.306609 0.000000 + 4 N 3.458675 2.343465 1.431054 0.000000 + 5 N 3.749096 2.865208 2.474601 1.310444 0.000000 + 6 O 3.121764 2.577348 2.782389 2.170403 1.222514 + 7 H 4.345074 3.188241 2.021965 1.015828 2.027323 + 6 7 + 6 O 0.000000 + 7 H 3.095817 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.38D-02 + 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 -2.246858 0.200824 0.000000 + 2 6 0 -1.136010 0.561937 0.000000 + 3 8 0 0.000000 1.207467 0.000000 + 4 7 0 1.203955 0.433898 0.000000 + 5 7 0 1.346423 -0.868778 0.000000 + 6 8 0 0.334498 -1.554743 0.000000 + 7 1 0 2.015426 1.044981 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.4001439 3.3683508 2.3147414 + Leave Link 202 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8250531390 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014704525 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8235826865 Hartrees. + Leave Link 301 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.68D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:32:27 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999988 0.000000 0.000000 -0.004970 Ang= -0.57 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.410099123616 + Leave Link 401 at Mon Aug 5 14:32:28 2024, MaxMem= 4294967296 cpu: 7.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220606447070 + DIIS: error= 2.91D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220606447070 IErMin= 1 ErrMin= 2.91D-03 + ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-03 BMatP= 3.47D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.60D-04 MaxDP=6.33D-03 OVMax= 1.19D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223616445263 Delta-E= -0.003009998193 Rises=F Damp=F + DIIS: error= 5.00D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223616445263 IErMin= 2 ErrMin= 5.00D-04 + ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 3.47D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 + Coeff-Com: -0.285D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.284D-01 0.103D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.92D-05 MaxDP=2.26D-03 DE=-3.01D-03 OVMax= 3.75D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223776891880 Delta-E= -0.000160446618 Rises=F Damp=F + DIIS: error= 2.69D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223776891880 IErMin= 3 ErrMin= 2.69D-04 + ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Coeff-Com: -0.397D-01 0.250D+00 0.790D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.396D-01 0.249D+00 0.790D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.15D-05 MaxDP=5.26D-04 DE=-1.60D-04 OVMax= 1.30D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223795872755 Delta-E= -0.000018980875 Rises=F Damp=F + DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223795872755 IErMin= 4 ErrMin= 1.40D-04 + ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 2.21D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 + Coeff-Com: -0.114D-01 0.261D-01 0.297D+00 0.688D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.114D-01 0.261D-01 0.297D+00 0.689D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.19D-05 MaxDP=4.01D-04 DE=-1.90D-05 OVMax= 9.05D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223798242238 Delta-E= -0.000002369483 Rises=F Damp=F + DIIS: error= 9.75D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223798242238 IErMin= 5 ErrMin= 9.75D-05 + ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 4.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-02-0.487D-01-0.118D-01 0.473D+00 0.585D+00 + Coeff: 0.230D-02-0.487D-01-0.118D-01 0.473D+00 0.585D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=1.31D-04 DE=-2.37D-06 OVMax= 3.10D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223783297463 Delta-E= 0.000014944775 Rises=F Damp=F + DIIS: error= 3.25D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223783297463 IErMin= 1 ErrMin= 3.25D-05 + ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 3.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=1.31D-04 DE= 1.49D-05 OVMax= 1.44D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223783629954 Delta-E= -0.000000332490 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223783629954 IErMin= 2 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.878D-01 0.912D+00 + Coeff: 0.878D-01 0.912D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.83D-06 MaxDP=4.91D-05 DE=-3.32D-07 OVMax= 9.04D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223783624452 Delta-E= 0.000000005501 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223783629954 IErMin= 2 ErrMin= 1.22D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 4.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.716D-01 0.580D+00 0.491D+00 + Coeff: -0.716D-01 0.580D+00 0.491D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.65D-07 MaxDP=2.72D-05 DE= 5.50D-09 OVMax= 5.68D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223783671660 Delta-E= -0.000000047207 Rises=F Damp=F + DIIS: error= 2.26D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223783671660 IErMin= 4 ErrMin= 2.26D-06 + ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 4.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-01 0.203D+00 0.209D+00 0.620D+00 + Coeff: -0.322D-01 0.203D+00 0.209D+00 0.620D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=4.94D-06 DE=-4.72D-08 OVMax= 1.23D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223783672698 Delta-E= -0.000000001038 Rises=F Damp=F + DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223783672698 IErMin= 5 ErrMin= 1.45D-06 + ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-10 BMatP= 1.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-02-0.643D-01-0.293D-01 0.354D+00 0.736D+00 + Coeff: 0.299D-02-0.643D-01-0.293D-01 0.354D+00 0.736D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=2.77D-06 DE=-1.04D-09 OVMax= 7.33D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223783673146 Delta-E= -0.000000000448 Rises=F Damp=F + DIIS: error= 2.53D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223783673146 IErMin= 6 ErrMin= 2.53D-07 + ErrMax= 2.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 4.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-02-0.359D-01-0.273D-01 0.250D-01 0.187D+00 0.847D+00 + Coeff: 0.393D-02-0.359D-01-0.273D-01 0.250D-01 0.187D+00 0.847D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=3.92D-08 MaxDP=8.07D-07 DE=-4.48D-10 OVMax= 3.07D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223783673175 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223783673175 IErMin= 7 ErrMin= 2.37D-07 + ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-12 BMatP= 1.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-02-0.710D-02-0.703D-02-0.284D-01-0.146D-02 0.350D+00 + Coeff-Com: 0.693D+00 + Coeff: 0.108D-02-0.710D-02-0.703D-02-0.284D-01-0.146D-02 0.350D+00 + Coeff: 0.693D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.46D-08 MaxDP=4.43D-07 DE=-2.91D-11 OVMax= 1.25D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223783673183 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 7.63D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223783673183 IErMin= 8 ErrMin= 7.63D-08 + ErrMax= 7.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 4.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-03 0.506D-02 0.296D-02-0.275D-01-0.531D-01-0.159D-01 + Coeff-Com: 0.431D+00 0.657D+00 + Coeff: -0.305D-03 0.506D-02 0.296D-02-0.275D-01-0.531D-01-0.159D-01 + Coeff: 0.431D+00 0.657D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.22D-09 MaxDP=2.87D-07 DE=-7.96D-12 OVMax= 8.20D-07 + + SCF Done: E(RwB97XD) = -353.223783673 A.U. after 13 cycles + NFock= 13 Conv=0.92D-08 -V/T= 2.0044 + KE= 3.516748219445D+02 PE=-1.258340347887D+03 EE= 3.386181595832D+02 + Leave Link 502 at Mon Aug 5 14:32:41 2024, MaxMem= 4294967296 cpu: 213.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:32:42 2024, MaxMem= 4294967296 cpu: 13.8 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:32:42 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 147.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87425852D+00 1.17663657D+00 2.43798171D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.035564987 -0.007477432 -0.015181346 + 2 6 0.031499407 0.001943104 0.013455663 + 3 8 0.000456371 0.010128764 0.000173885 + 4 7 0.000486005 0.001846687 0.000203819 + 5 7 0.027068062 0.004352614 0.011557122 + 6 8 -0.030863497 -0.014418081 -0.013157922 + 7 1 0.006918639 0.003624345 0.002948780 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.035564987 RMS 0.015619392 + Leave Link 716 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.039350204 RMS 0.014130367 + Search for a local minimum. + Step number 4 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .14130D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.22287 + R2 0.02767 0.52423 + R3 -0.01557 0.03752 0.24292 + R4 -0.00268 0.01522 0.02367 0.36883 + R5 -0.00565 -0.00193 -0.01133 -0.00141 0.48268 + R6 -0.02340 -0.01963 0.01829 0.15022 -0.01091 + A1 -0.00961 0.08929 0.06657 0.02126 -0.00685 + A2 0.00767 0.00873 -0.00653 -0.01712 -0.00743 + A3 -0.00460 -0.00151 0.03119 -0.00821 0.00145 + A4 -0.00308 -0.00722 -0.02466 0.02533 0.00598 + A5 0.00302 0.02641 -0.08148 0.10320 -0.00046 + A6 -0.02215 -0.01155 0.01934 0.01455 -0.00013 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.75220 + A1 -0.01386 0.36615 + A2 -0.01232 0.07987 0.16669 + A3 0.00486 -0.02618 -0.08716 0.11096 + A4 0.00747 -0.05369 -0.07953 -0.02379 0.10332 + A5 0.09772 0.05714 -0.03569 0.00146 0.03423 + A6 -0.01508 0.04143 0.03981 -0.02198 -0.01783 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.43918 + A6 0.03374 0.11284 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99048. + Iteration 1 RMS(Cart)= 0.04409425 RMS(Int)= 0.00053086 + Iteration 2 RMS(Cart)= 0.00086858 RMS(Int)= 0.00000017 + Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 9.66D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20733 -0.03935 -0.03300 0.00000 -0.03300 2.17433 + R2 2.46913 -0.00605 -0.01665 0.00000 -0.01665 2.45248 + R3 2.70430 -0.00600 -0.02667 0.00000 -0.02667 2.67763 + R4 2.47638 -0.01029 -0.00959 0.00000 -0.00959 2.46679 + R5 1.91964 -0.00835 -0.01846 0.00000 -0.01846 1.90117 + R6 2.31022 -0.03650 -0.04784 0.00000 -0.04784 2.26237 + A1 2.05375 0.01301 0.03560 0.00000 0.03560 2.08935 + A2 2.25083 0.00719 0.01662 0.00000 0.01662 2.26745 + A3 1.92504 -0.00382 -0.00780 0.00000 -0.00780 1.91724 + A4 2.10732 -0.00337 -0.00883 0.00000 -0.00883 2.09849 + A5 2.05759 0.00187 0.01119 0.00000 0.01119 2.06878 + A6 3.34403 0.00387 -0.00098 0.00000 -0.00098 3.34305 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 + Item Value Threshold Converged? + Maximum Force 0.039350 0.000015 NO + RMS Force 0.014130 0.000010 NO + Maximum Displacement 0.096648 0.000060 NO + RMS Displacement 0.043742 0.000040 NO + Predicted change in Energy=-3.064659D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226262 -0.515669 0.856012 + 2 6 0 1.175448 -0.651038 0.407281 + 3 8 0 0.042082 -1.058523 -0.076157 + 4 7 0 -0.925662 -0.110600 -0.491652 + 5 7 0 -0.881238 1.193911 -0.475390 + 6 8 0 0.104755 1.727323 -0.055187 + 7 1 0 -1.741646 -0.585405 -0.839332 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150606 0.000000 + 3 O 2.436036 1.297796 0.000000 + 4 N 3.451796 2.348364 1.416941 0.000000 + 5 N 3.788384 2.900501 2.466854 1.305369 0.000000 + 6 O 3.219020 2.648936 2.786630 2.151795 1.197197 + 7 H 4.315477 3.172978 1.996988 1.006057 2.009657 + 6 7 + 6 O 0.000000 + 7 H 3.061501 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.36D-02 + 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 -2.259802 0.273376 0.000000 + 2 6 0 -1.152713 0.586821 0.000000 + 3 8 0 0.000000 1.183082 0.000000 + 4 7 0 1.189183 0.412651 0.000000 + 5 7 0 1.347764 -0.883049 0.000000 + 6 8 0 0.373232 -1.578440 0.000000 + 7 1 0 1.990407 1.021086 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6635802 3.2671727 2.2906235 + Leave Link 202 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6868734351 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014827082 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6853907269 Hartrees. + Leave Link 301 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 3.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.814803 0.000000 0.000000 0.579738 Ang= 70.86 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999988 0.000000 0.000000 0.004902 Ang= 0.56 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 9.52D-03 + Max alpha theta= 1.263 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:32:52 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930760785 + DIIS: error= 1.63D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930760785 IErMin= 1 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 9.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.418 Goal= None Shift= 0.000 + RMSDP=2.44D-06 MaxDP=6.30D-05 OVMax= 3.50D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925883612 Delta-E= 0.000004877173 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925883612 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-08 BMatP= 8.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.44D-06 MaxDP=6.30D-05 DE= 4.88D-06 OVMax= 2.75D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925921448 Delta-E= -0.000000037837 Rises=F Damp=F + DIIS: error= 2.94D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925921448 IErMin= 2 ErrMin= 2.94D-06 + ErrMax= 2.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 8.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.260D-01 0.103D+01 + Coeff: -0.260D-01 0.103D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=7.58D-06 DE=-3.78D-08 OVMax= 1.36D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925921489 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 3.50D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225925921489 IErMin= 2 ErrMin= 2.94D-06 + ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D-01 0.539D+00 0.489D+00 + Coeff: -0.285D-01 0.539D+00 0.489D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=3.73D-06 DE=-4.07D-11 OVMax= 1.03D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925922429 Delta-E= -0.000000000939 Rises=F Damp=F + DIIS: error= 1.11D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925922429 IErMin= 4 ErrMin= 1.11D-06 + ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 1.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.989D-02 0.133D+00 0.223D+00 0.654D+00 + Coeff: -0.989D-02 0.133D+00 0.223D+00 0.654D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.27D-08 MaxDP=1.24D-06 DE=-9.39D-10 OVMax= 2.79D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925922484 Delta-E= -0.000000000056 Rises=F Damp=F + DIIS: error= 3.22D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925922484 IErMin= 5 ErrMin= 3.22D-07 + ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 8.07D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-02-0.341D-02 0.486D-01 0.333D+00 0.623D+00 + Coeff: -0.119D-02-0.341D-02 0.486D-01 0.333D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=4.62D-07 DE=-5.58D-11 OVMax= 8.99D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925922491 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 6.66D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925922491 IErMin= 6 ErrMin= 6.66D-08 + ErrMax= 6.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.33D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.956D-03-0.215D-01-0.137D-01 0.492D-01 0.266D+00 0.720D+00 + Coeff: 0.956D-03-0.215D-01-0.137D-01 0.492D-01 0.266D+00 0.720D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.05D-09 MaxDP=1.43D-07 DE=-6.59D-12 OVMax= 3.02D-07 + + SCF Done: E(RwB97XD) = -353.225925922 A.U. after 7 cycles + NFock= 7 Conv=0.50D-08 -V/T= 2.0037 + KE= 3.519150395499D+02 PE=-1.260186278660D+03 EE= 3.393599224608D+02 + Leave Link 502 at Mon Aug 5 14:33:03 2024, MaxMem= 4294967296 cpu: 175.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:33:04 2024, MaxMem= 4294967296 cpu: 14.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:33:04 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 146.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83462219D+00 1.12202328D+00 1.38034955D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000127522 -0.000087048 -0.000054309 + 2 6 0.000098617 0.000332677 0.000041445 + 3 8 0.000054940 -0.000321447 0.000024146 + 4 7 -0.000050054 0.000335826 -0.000022088 + 5 7 0.000134109 -0.000089595 0.000057492 + 6 8 -0.000158690 -0.000199389 -0.000067392 + 7 1 0.000048599 0.000028976 0.000020706 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000335826 RMS 0.000150244 + Leave Link 716 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000391220 RMS 0.000162476 + Search for a local minimum. + Step number 5 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16248D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.33677 + R2 0.05942 0.53212 + R3 0.11365 0.06450 0.31131 + R4 0.05844 0.02930 0.06974 0.39456 + R5 0.01687 0.00453 0.01608 0.01070 0.48670 + R6 0.07466 0.01000 0.13979 0.20538 0.00968 + A1 0.09356 0.10726 0.08380 0.04880 0.01836 + A2 0.13565 0.03200 0.03162 0.02106 0.02125 + A3 -0.07997 -0.01523 0.00793 -0.03081 -0.01523 + A4 -0.05568 -0.01677 -0.03955 0.00975 -0.00602 + A5 0.13301 0.05092 -0.03243 0.14471 0.02772 + A6 -0.06181 -0.01932 -0.00286 0.00003 -0.00748 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.84065 + A1 0.08521 0.32049 + A2 0.10784 0.05340 0.16229 + A3 -0.06592 -0.01246 -0.08612 0.11119 + A4 -0.04192 -0.04094 -0.07617 -0.02506 0.10123 + A5 0.21834 0.04629 -0.02430 -0.00652 0.03082 + A6 -0.04991 0.03167 0.02368 -0.01241 -0.01126 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46489 + A6 0.01469 0.12078 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07142 0.10068 + Eigenvalues --- 0.11548 0.15322 0.23522 0.27371 0.31667 + Eigenvalues --- 0.46442 0.48842 0.57705 1.00560 1.48177 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83977 0.41786 0.30926 -0.15006 -0.04499 + R3 A5 A1 A3 A2 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + R6 A2 R1 A1 A5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 6.60D-12 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -6.32D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -5.66D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -3.82D-05. + Quartic linear search produced a step of 0.00145. + Iteration 1 RMS(Cart)= 0.02652931 RMS(Int)= 0.00118640 + Iteration 2 RMS(Cart)= 0.00154553 RMS(Int)= 0.00065585 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065585 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065585 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17433 -0.00015 0.00000 0.00000 -0.00046 2.17387 + R2 2.45248 0.00004 0.00000 0.00000 -0.00076 2.45172 + R3 2.67763 0.00008 0.00000 0.00000 -0.00288 2.67475 + R4 2.46679 -0.00029 0.00000 0.00000 -0.00022 2.46657 + R5 1.90117 -0.00006 0.00000 0.00000 -0.00090 1.90027 + R6 2.26237 -0.00024 0.00000 0.00000 -0.00106 2.26131 + A1 2.08935 -0.00039 0.00000 0.00000 0.00213 2.09148 + A2 2.26745 -0.00016 0.00000 0.00000 0.00023 2.26769 + A3 1.91724 0.00009 0.00000 0.00000 0.00052 1.91776 + A4 2.09849 0.00007 0.00000 0.00000 -0.00075 2.09774 + A5 2.06878 -0.00024 0.00000 0.00000 -0.00016 2.06862 + A6 3.34305 0.00017 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000391 0.000015 NO + RMS Force 0.000162 0.000010 NO + Maximum Displacement 0.003593 0.000060 NO + RMS Displacement 0.001544 0.000040 NO + Predicted change in Energy=-3.584195D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226485 -0.517570 0.856111 + 2 6 0 1.175709 -0.651204 0.407392 + 3 8 0 0.042163 -1.056801 -0.076127 + 4 7 0 -0.925148 -0.110636 -0.491432 + 5 7 0 -0.881848 1.193801 -0.475651 + 6 8 0 0.103306 1.727786 -0.055807 + 7 1 0 -1.740666 -0.585375 -0.838914 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150363 0.000000 + 3 O 2.435385 1.297392 0.000000 + 4 N 3.451703 2.348127 1.415414 0.000000 + 5 N 3.790002 2.901267 2.465487 1.305251 0.000000 + 6 O 3.221973 2.650320 2.785333 2.151112 1.196635 + 7 H 4.314625 3.172200 1.995637 1.005580 2.008730 + 6 7 + 6 O 0.000000 + 7 H 3.060099 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.35D-06 + 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 -2.260532 0.275246 0.000000 + 2 6 0 -1.153208 0.586966 0.000000 + 3 8 0 0.000000 1.181388 0.000000 + 4 7 0 1.188437 0.412613 0.000000 + 5 7 0 1.348206 -0.882823 0.000000 + 6 8 0 0.374662 -1.578631 0.000000 + 7 1 0 1.989173 1.020900 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6765272 3.2644138 2.2904210 + Leave Link 202 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7408045967 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822405 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7393223563 Hartrees. + Leave Link 301 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:33:14 2024, MaxMem= 4294967296 cpu: 1.9 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:33:15 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225917999245 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225917999245 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922512428 Delta-E= -0.000004513183 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922512428 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.589D-01 0.106D+01 + Coeff: -0.589D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.51D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922730890 Delta-E= -0.000000218462 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922730890 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.428D+00 0.622D+00 + Coeff: -0.501D-01 0.428D+00 0.622D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.18D-07 OVMax= 9.33D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922778679 Delta-E= -0.000000047789 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922778679 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.537D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.537D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-07 MaxDP=1.44D-05 DE=-4.78D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922798977 Delta-E= -0.000000020298 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922798977 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.451D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.451D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.00D-05 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922801112 Delta-E= -0.000000002135 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922801112 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.653D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.653D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.20D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922801387 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922801387 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.217D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.217D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.75D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922801434 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922801434 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.192D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.192D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.65D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922801439 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.75D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922801439 IErMin= 9 ErrMin= 3.75D-08 + ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.900D-04 0.131D-02 0.731D-03-0.281D-02-0.133D-01-0.279D-01 + Coeff-Com: 0.329D-01 0.235D+00 0.774D+00 + Coeff: -0.900D-04 0.131D-02 0.731D-03-0.281D-02-0.133D-01-0.279D-01 + Coeff: 0.329D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-5.23D-12 OVMax= 5.73D-07 + + SCF Done: E(RwB97XD) = -353.225922801 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519224306975D+02 PE=-1.260295846801D+03 EE= 3.394081709462D+02 + Leave Link 502 at Mon Aug 5 14:33:27 2024, MaxMem= 4294967296 cpu: 192.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:33:28 2024, MaxMem= 4294967296 cpu: 13.6 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:33:28 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 145.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83299784D+00 1.12203138D+00 1.77199324D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000399156 0.000012678 0.000170533 + 2 6 -0.000195911 0.000514466 -0.000084786 + 3 8 0.000175353 -0.001061050 0.000077141 + 4 7 -0.000206973 0.000700318 -0.000089900 + 5 7 -0.000567811 -0.000170901 -0.000242270 + 6 8 0.000669025 0.000210501 0.000285436 + 7 1 -0.000272838 -0.000206012 -0.000116154 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001061050 RMS 0.000397418 + Leave Link 716 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000922873 RMS 0.000394545 + Search for a local minimum. + Step number 6 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .39455D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 5 + 6 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.22940 + R2 0.03157 0.52584 + R3 -0.00514 0.04131 0.25065 + R4 0.00247 0.01662 0.02697 0.37042 + R5 -0.00154 -0.00058 -0.00792 -0.00033 0.48357 + R6 -0.01522 -0.01255 0.03568 0.15692 -0.00362 + A1 -0.01073 0.09183 0.07002 0.02364 -0.00267 + A2 0.01141 0.01062 -0.00425 -0.01502 -0.00476 + A3 -0.00753 -0.00259 0.02987 -0.00939 0.00005 + A4 -0.00388 -0.00803 -0.02562 0.02441 0.00471 + A5 0.00828 0.02796 -0.07948 0.10518 0.00151 + A6 -0.02528 -0.01095 0.02074 0.01458 0.00083 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.77163 + A1 -0.01261 0.35328 + A2 -0.00758 0.07288 0.16277 + A3 0.00116 -0.02318 -0.08538 0.11011 + A4 0.00642 -0.04970 -0.07739 -0.02473 0.10213 + A5 0.10321 0.05292 -0.03788 0.00246 0.03543 + A6 -0.01581 0.03964 0.03878 -0.02164 -0.01713 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.43825 + A6 0.03285 0.11309 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07811 0.10068 + Eigenvalues --- 0.11522 0.14682 0.23738 0.30381 0.38085 + Eigenvalues --- 0.46467 0.48629 0.59653 0.86924 1.23222 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 R3 A1 A2 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 R3 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 1.85D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -1.62D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 3.47D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 6.83D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646461 RMS(Int)= 0.00118466 + Iteration 2 RMS(Cart)= 0.00154191 RMS(Int)= 0.00065576 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065576 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065576 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17387 0.00043 0.00000 0.00000 -0.00046 2.17342 + R2 2.45172 0.00036 0.00000 0.00000 -0.00076 2.45096 + R3 2.67475 0.00067 0.00000 0.00000 -0.00288 2.67187 + R4 2.46657 0.00005 0.00000 0.00000 -0.00022 2.46634 + R5 1.90027 0.00036 0.00000 0.00000 -0.00091 1.89937 + R6 2.26131 0.00075 0.00000 0.00000 -0.00106 2.26025 + A1 2.09148 -0.00092 0.00000 0.00000 0.00213 2.09361 + A2 2.26769 -0.00039 0.00000 0.00000 0.00023 2.26792 + A3 1.91776 0.00016 0.00000 0.00000 0.00052 1.91828 + A4 2.09774 0.00023 0.00000 0.00000 -0.00075 2.09699 + A5 2.06862 -0.00032 0.00000 0.00000 -0.00016 2.06845 + A6 3.34312 0.00010 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 -3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000923 0.000015 NO + RMS Force 0.000395 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-8.077386D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226705 -0.519467 0.856209 + 2 6 0 1.175969 -0.651370 0.407504 + 3 8 0 0.042244 -1.055083 -0.076096 + 4 7 0 -0.924635 -0.110672 -0.491213 + 5 7 0 -0.882456 1.193690 -0.475910 + 6 8 0 0.101860 1.728246 -0.056426 + 7 1 0 -1.739687 -0.585343 -0.838495 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150122 0.000000 + 3 O 2.434738 1.296991 0.000000 + 4 N 3.451609 2.347889 1.413892 0.000000 + 5 N 3.791614 2.902031 2.464123 1.305133 0.000000 + 6 O 3.224916 2.651700 2.784037 2.150430 1.196075 + 7 H 4.313772 3.171423 1.994289 1.005101 2.007803 + 6 7 + 6 O 0.000000 + 7 H 3.058696 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.57D-06 + 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 -2.261258 0.277112 0.000000 + 2 6 0 -1.153701 0.587110 0.000000 + 3 8 0 0.000000 1.179697 0.000000 + 4 7 0 1.187692 0.412573 0.000000 + 5 7 0 1.348646 -0.882597 0.000000 + 6 8 0 0.376088 -1.578821 0.000000 + 7 1 0 1.987941 1.020709 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6894905 3.2616648 2.2902187 + Leave Link 202 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7946899489 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817704 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7932081785 Hartrees. + Leave Link 301 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 3.2 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:33:37 2024, MaxMem= 4294967296 cpu: 2.7 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225909924840 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225909924840 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914426897 Delta-E= -0.000004502057 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914426897 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914644305 Delta-E= -0.000000217408 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914644305 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.34D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225914692318 Delta-E= -0.000000048013 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225914692318 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225914712530 Delta-E= -0.000000020212 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225914712530 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225914714644 Delta-E= -0.000000002114 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225914714644 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.11D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225914714920 Delta-E= -0.000000000276 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225914714920 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.289D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.289D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.76D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225914714972 Delta-E= -0.000000000052 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225914714972 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-5.18D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225914714971 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -353.225914714972 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.272D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.308D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.272D-02-0.129D-01-0.276D-01 + Coeff: 0.308D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE= 2.27D-13 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225914715 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519298213552D+02 PE=-1.260405321738D+03 EE= 3.394563774895D+02 + Leave Link 502 at Mon Aug 5 14:33:49 2024, MaxMem= 4294967296 cpu: 192.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:33:50 2024, MaxMem= 4294967296 cpu: 13.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:33:50 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 155.9 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83137824D+00 1.12203411D+00-7.64910252D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000923363 0.000110126 0.000394324 + 2 6 -0.000488306 0.000695792 -0.000210104 + 3 8 0.000300692 -0.001801834 0.000132243 + 4 7 -0.000364801 0.001069890 -0.000158111 + 5 7 -0.001270870 -0.000254624 -0.000542513 + 6 8 0.001496502 0.000623269 0.000638156 + 7 1 -0.000596579 -0.000442620 -0.000253996 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001801834 RMS 0.000758131 + Leave Link 716 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001740254 RMS 0.000755557 + Search for a local minimum. + Step number 7 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .75556D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.26873 + R2 0.03535 0.52531 + R3 0.03885 0.03777 0.22912 + R4 0.02207 0.01616 0.02798 0.37399 + R5 -0.00576 -0.00073 -0.01026 -0.00181 0.48402 + R6 -0.00201 -0.01012 0.06064 0.16641 -0.00518 + A1 0.06161 0.08862 0.05837 0.03255 -0.00761 + A2 0.08602 0.00686 -0.01926 -0.00680 -0.00989 + A3 -0.04915 -0.00023 0.04042 -0.01332 0.00288 + A4 -0.03687 -0.00663 -0.02116 0.02012 0.00702 + A5 0.07881 0.02471 -0.09097 0.11374 -0.00340 + A6 -0.04414 -0.01043 0.02036 0.01129 0.00229 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.77507 + A1 0.02428 0.36630 + A2 0.03073 0.08278 0.16900 + A3 -0.02048 -0.02596 -0.08589 0.10867 + A4 -0.01025 -0.05682 -0.08311 -0.02278 0.10589 + A5 0.13911 0.06568 -0.02839 -0.00011 0.02850 + A6 -0.02487 0.03161 0.03139 -0.01815 -0.01323 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45053 + A6 0.02512 0.11617 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04681810 RMS(Int)= 0.00051613 + Iteration 2 RMS(Cart)= 0.00152630 RMS(Int)= 0.00000063 + Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17342 0.00101 0.00000 0.02892 0.02892 2.20234 + R2 2.45096 0.00069 0.00000 0.01983 0.01983 2.47079 + R3 2.67187 0.00126 0.00000 0.03634 0.03634 2.70821 + R4 2.46634 0.00038 0.00000 0.01094 0.01094 2.47729 + R5 1.89937 0.00078 0.00000 0.02238 0.02238 1.92175 + R6 2.26025 0.00174 0.00000 0.05000 0.05000 2.31025 + A1 2.09361 -0.00145 0.00000 -0.04166 -0.04166 2.05195 + A2 2.26792 -0.00062 0.00000 -0.01767 -0.01767 2.25025 + A3 1.91828 0.00024 0.00000 0.00677 0.00677 1.92505 + A4 2.09699 0.00038 0.00000 0.01090 0.01090 2.10789 + A5 2.06845 -0.00039 0.00000 -0.01125 -0.01125 2.05721 + A6 3.34318 0.00003 0.00000 0.00098 0.00098 3.34416 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001740 0.000015 NO + RMS Force 0.000756 0.000010 NO + Maximum Displacement 0.106875 0.000060 NO + RMS Displacement 0.047990 0.000040 NO + Predicted change in Energy=-1.961949D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.223298 -0.462912 0.854635 + 2 6 0 1.163201 -0.634812 0.402014 + 3 8 0 0.033686 -1.083894 -0.079692 + 4 7 0 -0.939638 -0.118582 -0.497607 + 5 7 0 -0.866868 1.190014 -0.469242 + 6 8 0 0.156858 1.696122 -0.032859 + 7 1 0 -1.770536 -0.585935 -0.851676 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165428 0.000000 + 3 O 2.460282 1.307486 0.000000 + 4 N 3.457064 2.344727 1.433123 0.000000 + 5 N 3.746190 2.865355 2.476571 1.310924 0.000000 + 6 O 3.117571 2.575868 2.783137 2.170586 1.222534 + 7 H 4.344807 3.190759 2.024634 1.016944 2.029006 + 6 7 + 6 O 0.000000 + 7 H 3.097272 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.244325 0.200983 0.000000 + 2 6 0 -1.136239 0.562048 0.000000 + 3 8 0 0.000000 1.208949 0.000000 + 4 7 0 1.204939 0.433086 0.000000 + 5 7 0 1.345428 -0.870289 0.000000 + 6 8 0 0.332154 -1.554297 0.000000 + 7 1 0 2.017906 1.044036 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3944083 3.3720130 2.3159080 + Leave Link 202 at Mon Aug 5 14:34:00 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8244449105 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014710913 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8229738193 Hartrees. + Leave Link 301 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 3.8 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004615 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.410274555976 + Leave Link 401 at Mon Aug 5 14:34:01 2024, MaxMem= 4294967296 cpu: 7.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220507151208 + DIIS: error= 3.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220507151208 IErMin= 1 ErrMin= 3.02D-03 + ErrMax= 3.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-03 BMatP= 3.63D-03 + IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.60D-04 MaxDP=5.73D-03 OVMax= 1.21D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223699334704 Delta-E= -0.003192183496 Rises=F Damp=F + DIIS: error= 5.27D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223699334704 IErMin= 2 ErrMin= 5.27D-04 + ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 3.63D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 + Coeff-Com: -0.388D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.386D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.85D-05 MaxDP=2.33D-03 DE=-3.19D-03 OVMax= 3.76D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223866213099 Delta-E= -0.000166878395 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223866213099 IErMin= 3 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-05 BMatP= 1.22D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.393D-01 0.246D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.392D-01 0.246D+00 0.794D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.08D-05 MaxDP=4.35D-04 DE=-1.67D-04 OVMax= 1.23D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223884887871 Delta-E= -0.000018674772 Rises=F Damp=F + DIIS: error= 1.50D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223884887871 IErMin= 4 ErrMin= 1.50D-04 + ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 2.08D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 + Coeff-Com: -0.934D-02 0.113D-01 0.264D+00 0.734D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.933D-02 0.112D-01 0.264D+00 0.734D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.43D-04 DE=-1.87D-05 OVMax= 7.23D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223886762218 Delta-E= -0.000001874347 Rises=F Damp=F + DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223886762218 IErMin= 4 ErrMin= 1.50D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.39D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: 0.246D-02-0.499D-01-0.328D-02 0.496D+00 0.555D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.278D+00 0.722D+00 + Coeff: 0.246D-02-0.498D-01-0.327D-02 0.495D+00 0.555D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=1.53D-04 DE=-1.87D-06 OVMax= 3.58D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223870222835 Delta-E= 0.000016539384 Rises=F Damp=F + DIIS: error= 3.46D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223870222835 IErMin= 1 ErrMin= 3.46D-05 + ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 4.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.11D-06 MaxDP=1.53D-04 DE= 1.65D-05 OVMax= 2.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223870576147 Delta-E= -0.000000353313 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223870576147 IErMin= 2 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 4.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00 0.869D+00 + Coeff: 0.131D+00 0.869D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=5.20D-05 DE=-3.53D-07 OVMax= 1.16D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223870555627 Delta-E= 0.000000020520 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223870576147 IErMin= 2 ErrMin= 3.18D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.707D-01 0.586D+00 0.484D+00 + Coeff: -0.707D-01 0.586D+00 0.484D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=8.94D-07 MaxDP=2.91D-05 DE= 2.05D-08 OVMax= 8.60D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223870640528 Delta-E= -0.000000084900 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223870640528 IErMin= 4 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-01 0.209D+00 0.195D+00 0.630D+00 + Coeff: -0.340D-01 0.209D+00 0.195D+00 0.630D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.67D-07 MaxDP=5.53D-06 DE=-8.49D-08 OVMax= 1.11D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223870641762 Delta-E= -0.000000001234 Rises=F Damp=F + DIIS: error= 1.16D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223870641762 IErMin= 5 ErrMin= 1.16D-06 + ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-02-0.585D-01-0.390D-01 0.254D+00 0.841D+00 + Coeff: 0.312D-02-0.585D-01-0.390D-01 0.254D+00 0.841D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=3.36D-06 DE=-1.23D-09 OVMax= 7.60D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223870642124 Delta-E= -0.000000000362 Rises=F Damp=F + DIIS: error= 4.58D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223870642124 IErMin= 6 ErrMin= 4.58D-07 + ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 2.77D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D-02-0.384D-01-0.301D-01 0.116D-01 0.279D+00 0.774D+00 + Coeff: 0.412D-02-0.384D-01-0.301D-01 0.116D-01 0.279D+00 0.774D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=3.99D-08 MaxDP=1.11D-06 DE=-3.62D-10 OVMax= 2.88D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223870642166 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223870642166 IErMin= 7 ErrMin= 1.61D-07 + ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 2.62D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-02-0.113D-01-0.930D-02-0.299D-01 0.290D-01 0.411D+00 + Coeff-Com: 0.609D+00 + Coeff: 0.166D-02-0.113D-01-0.930D-02-0.299D-01 0.290D-01 0.411D+00 + Coeff: 0.609D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.92D-08 MaxDP=4.97D-07 DE=-4.27D-11 OVMax= 1.36D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223870642172 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.19D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223870642172 IErMin= 8 ErrMin= 1.19D-07 + ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 8.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.371D-03 0.529D-02 0.404D-02-0.232D-01-0.687D-01 0.255D-01 + Coeff-Com: 0.328D+00 0.729D+00 + Coeff: -0.371D-03 0.529D-02 0.404D-02-0.232D-01-0.687D-01 0.255D-01 + Coeff: 0.328D+00 0.729D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=3.49D-07 DE=-5.23D-12 OVMax= 7.40D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223870642173 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.39D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223870642173 IErMin= 9 ErrMin= 2.39D-08 + ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.70D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.269D-03 0.283D-02 0.221D-02-0.422D-02-0.254D-01-0.431D-01 + Coeff-Com: -0.277D-02 0.260D+00 0.811D+00 + Coeff: -0.269D-03 0.283D-02 0.221D-02-0.422D-02-0.254D-01-0.431D-01 + Coeff: -0.277D-02 0.260D+00 0.811D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.26D-09 MaxDP=1.69D-07 DE=-1.59D-12 OVMax= 2.92D-07 + + SCF Done: E(RwB97XD) = -353.223870642 A.U. after 14 cycles + NFock= 14 Conv=0.43D-08 -V/T= 2.0044 + KE= 3.516797188493D+02 PE=-1.258351704822D+03 EE= 3.386251415113D+02 + Leave Link 502 at Mon Aug 5 14:34:15 2024, MaxMem= 4294967296 cpu: 208.9 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6482. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:34:16 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:34:16 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 142.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87485436D+00 1.17344030D+00-1.35754961D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030517147 -0.006706617 -0.013026009 + 2 6 0.025937093 0.000818846 0.011081228 + 3 8 0.000314366 0.011059094 0.000111265 + 4 7 0.000409458 0.001259808 0.000172334 + 5 7 0.027253560 0.003855521 0.011637422 + 6 8 -0.031097212 -0.014312797 -0.013258008 + 7 1 0.007699882 0.004026144 0.003281768 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031097212 RMS 0.014463970 + Leave Link 716 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036692415 RMS 0.013424658 + Search for a local minimum. + Step number 8 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13425D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.34808 + R2 0.02970 0.52018 + R3 0.02517 0.02172 0.18988 + R4 0.03210 0.00945 0.01000 0.36919 + R5 -0.01368 -0.00564 -0.02851 -0.00930 0.48012 + R6 0.02601 -0.02297 0.02009 0.15787 -0.01799 + A1 0.07733 0.08182 0.06168 0.03327 -0.02080 + A2 0.10178 -0.00304 -0.02808 -0.01006 -0.02554 + A3 -0.05524 0.00599 0.04774 -0.01016 0.01218 + A4 -0.04654 -0.00295 -0.01966 0.02021 0.01336 + A5 0.09832 0.01435 -0.10399 0.11011 -0.01887 + A6 -0.05706 -0.00757 0.02623 0.01136 0.00616 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.76360 + A1 0.01281 0.41407 + A2 0.01430 0.12235 0.19879 + A3 -0.00872 -0.04635 -0.10030 0.11542 + A4 -0.00558 -0.07600 -0.09849 -0.01512 0.11361 + A5 0.12448 0.09952 -0.00389 -0.01144 0.01532 + A6 -0.02543 0.02556 0.02725 -0.01667 -0.01059 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47070 + A6 0.02119 0.11793 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99888. + Iteration 1 RMS(Cart)= 0.04542768 RMS(Int)= 0.00057216 + Iteration 2 RMS(Cart)= 0.00092108 RMS(Int)= 0.00000018 + Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 9.96D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 8.82D-09 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20234 -0.03381 -0.02798 0.00000 -0.02798 2.17436 + R2 2.47079 -0.00670 -0.01829 0.00000 -0.01829 2.45250 + R3 2.70821 -0.00691 -0.03055 0.00000 -0.03055 2.67766 + R4 2.47729 -0.01068 -0.01049 0.00000 -0.01049 2.46680 + R5 1.92175 -0.00929 -0.02055 0.00000 -0.02055 1.90120 + R6 2.31025 -0.03669 -0.04783 0.00000 -0.04783 2.26243 + A1 2.05195 0.01332 0.03736 0.00000 0.03736 2.08931 + A2 2.25025 0.00748 0.01719 0.00000 0.01719 2.26743 + A3 1.92505 -0.00399 -0.00780 0.00000 -0.00780 1.91725 + A4 2.10789 -0.00349 -0.00939 0.00000 -0.00939 2.09850 + A5 2.05721 0.00222 0.01156 0.00000 0.01156 2.06877 + A6 3.34416 0.00385 -0.00111 0.00000 -0.00111 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036692 0.000015 NO + RMS Force 0.013425 0.000010 NO + Maximum Displacement 0.099608 0.000060 NO + RMS Displacement 0.045066 0.000040 NO + Predicted change in Energy=-3.093215D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226257 -0.515622 0.856010 + 2 6 0 1.175432 -0.651026 0.407274 + 3 8 0 0.042068 -1.058551 -0.076164 + 4 7 0 -0.925678 -0.110604 -0.491659 + 5 7 0 -0.881217 1.193912 -0.475381 + 6 8 0 0.104821 1.727289 -0.055159 + 7 1 0 -1.741681 -0.585397 -0.839347 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150623 0.000000 + 3 O 2.436063 1.297807 0.000000 + 4 N 3.451803 2.348361 1.416959 0.000000 + 5 N 3.788338 2.900462 2.466865 1.305375 0.000000 + 6 O 3.218908 2.648855 2.786626 2.151816 1.197226 + 7 H 4.315511 3.172998 1.997019 1.006070 2.009679 + 6 7 + 6 O 0.000000 + 7 H 3.061542 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.259787 0.273294 0.000000 + 2 6 0 -1.152695 0.586793 0.000000 + 3 8 0 0.000000 1.183111 0.000000 + 4 7 0 1.189201 0.412675 0.000000 + 5 7 0 1.347762 -0.883034 0.000000 + 6 8 0 0.373187 -1.578413 0.000000 + 7 1 0 1.990438 1.021113 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632565 3.2672870 2.2906508 + Leave Link 202 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6858305301 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826981 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6843478321 Hartrees. + Leave Link 301 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 3.8 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004585 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.12D-03 + Max alpha theta= 1.271 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:34:25 2024, MaxMem= 4294967296 cpu: 4.4 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772735 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772735 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.416 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=4.53D-05 OVMax= 3.09D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888081 Delta-E= 0.000004884654 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888081 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=4.53D-05 DE= 4.88D-06 OVMax= 2.88D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925604 Delta-E= -0.000000037524 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925604 IErMin= 2 ErrMin= 2.91D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D-01 0.102D+01 + Coeff: -0.198D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=7.53D-06 DE=-3.75D-08 OVMax= 1.43D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925612 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.28D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225925925612 IErMin= 2 ErrMin= 2.91D-06 + ErrMax= 3.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 1.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.535D+00 0.493D+00 + Coeff: -0.280D-01 0.535D+00 0.493D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=3.92D-06 DE=-7.16D-12 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926677 Delta-E= -0.000000001066 Rises=F Damp=F + DIIS: error= 1.01D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926677 IErMin= 4 ErrMin= 1.01D-06 + ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-11 BMatP= 1.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D-01 0.146D+00 0.226D+00 0.638D+00 + Coeff: -0.106D-01 0.146D+00 0.226D+00 0.638D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.45D-08 MaxDP=1.23D-06 DE=-1.07D-09 OVMax= 2.89D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926737 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 4.10D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926737 IErMin= 5 ErrMin= 4.10D-07 + ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 8.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-02 0.525D-02 0.547D-01 0.344D+00 0.598D+00 + Coeff: -0.179D-02 0.525D-02 0.547D-01 0.344D+00 0.598D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.38D-08 MaxDP=4.92D-07 DE=-5.96D-11 OVMax= 1.09D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926742 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 6.96D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926742 IErMin= 6 ErrMin= 6.96D-08 + ErrMax= 6.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.897D-03-0.212D-01-0.128D-01 0.491D-01 0.262D+00 0.722D+00 + Coeff: 0.897D-03-0.212D-01-0.128D-01 0.491D-01 0.262D+00 0.722D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.47D-09 MaxDP=1.73D-07 DE=-4.77D-12 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147627560D+02 PE=-1.260184061525D+03 EE= 3.393590250099D+02 + Leave Link 502 at Mon Aug 5 14:34:36 2024, MaxMem= 4294967296 cpu: 170.2 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:34:37 2024, MaxMem= 4294967296 cpu: 14.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:34:37 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 144.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466483D+00 1.12208531D+00 3.41575626D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000163699 -0.000093406 -0.000069754 + 2 6 0.000129011 0.000332229 0.000054434 + 3 8 0.000055232 -0.000308575 0.000024244 + 4 7 -0.000049511 0.000336797 -0.000021858 + 5 7 0.000167433 -0.000082654 0.000071717 + 6 8 -0.000195943 -0.000218101 -0.000083272 + 7 1 0.000057476 0.000033711 0.000024489 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336797 RMS 0.000157893 + Leave Link 716 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000376646 RMS 0.000167501 + Search for a local minimum. + Step number 9 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16750D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.40803 + R2 0.03084 0.52102 + R3 0.03232 0.02199 0.18904 + R4 0.04169 0.00905 0.00928 0.36918 + R5 -0.01689 -0.00470 -0.02839 -0.01065 0.48119 + R6 0.06783 -0.01832 0.02566 0.16416 -0.01455 + A1 0.11018 0.08027 0.06046 0.03865 -0.02295 + A2 0.12772 -0.00557 -0.03057 -0.00722 -0.02930 + A3 -0.06762 0.00740 0.04918 -0.01130 0.01424 + A4 -0.06010 -0.00183 -0.01861 0.01852 0.01506 + A5 0.12261 0.01162 -0.10664 0.11211 -0.02322 + A6 -0.06250 -0.00595 0.02797 0.01190 0.00884 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.80723 + A1 0.02071 0.41876 + A2 0.01756 0.13030 0.20755 + A3 -0.00951 -0.05034 -0.10462 0.11757 + A4 -0.00806 -0.07996 -0.10293 -0.01294 0.11587 + A5 0.12774 0.10987 0.00578 -0.01614 0.01035 + A6 -0.02455 0.01886 0.02249 -0.01442 -0.00807 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.48049 + A6 0.01733 0.11843 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.04537 0.10068 + Eigenvalues --- 0.11708 0.13129 0.23900 0.30575 0.42712 + Eigenvalues --- 0.48267 0.49772 0.60027 0.89865 1.48945 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41786 -0.30926 0.15006 0.04499 + R6 A2 R1 R3 A5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + R3 A1 R6 A6 R5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 1.48D-12 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -3.05D-13 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 1.79D-12. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.69D-05. + Quartic linear search produced a step of -0.00214. + Iteration 1 RMS(Cart)= 0.02653106 RMS(Int)= 0.00118647 + Iteration 2 RMS(Cart)= 0.00154565 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17436 -0.00019 0.00000 0.00000 -0.00046 2.17390 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67766 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90029 + R6 2.26243 -0.00028 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00038 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00024 0.00000 0.00000 -0.00016 2.06861 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 -3.14159 0.00000 0.00000 -0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000377 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003596 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.757789D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226480 -0.517525 0.856109 + 2 6 0 1.175693 -0.651193 0.407386 + 3 8 0 0.042149 -1.056830 -0.076133 + 4 7 0 -0.925164 -0.110640 -0.491439 + 5 7 0 -0.881827 1.193802 -0.475642 + 6 8 0 0.103371 1.727753 -0.055779 + 7 1 0 -1.740701 -0.585367 -0.838929 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150380 0.000000 + 3 O 2.435411 1.297403 0.000000 + 4 N 3.451710 2.348123 1.415432 0.000000 + 5 N 3.789957 2.901229 2.465498 1.305257 0.000000 + 6 O 3.221863 2.650241 2.785329 2.151132 1.196663 + 7 H 4.314659 3.172221 1.995667 1.005592 2.008752 + 6 7 + 6 O 0.000000 + 7 H 3.060138 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.52D-06 + 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 -2.260517 0.275165 0.000000 + 2 6 0 -1.153191 0.586938 0.000000 + 3 8 0 0.000000 1.181417 0.000000 + 4 7 0 1.188454 0.412636 0.000000 + 5 7 0 1.348205 -0.882808 0.000000 + 6 8 0 0.374618 -1.578605 0.000000 + 7 1 0 1.989203 1.020926 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6762087 3.2645261 2.2904480 + Leave Link 202 at Mon Aug 5 14:34:46 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7397833288 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822305 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7383010983 Hartrees. + Leave Link 301 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:34:47 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918138590 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918138590 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922655925 Delta-E= -0.000004517335 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922655925 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922874708 Delta-E= -0.000000218782 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922874708 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.428D+00 0.623D+00 + Coeff: -0.501D-01 0.428D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922922377 Delta-E= -0.000000047669 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922922377 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.03D-07 MaxDP=1.44D-05 DE=-4.77D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922942675 Delta-E= -0.000000020298 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922942675 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=1.00D-05 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922944807 Delta-E= -0.000000002132 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922944807 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922945092 Delta-E= -0.000000000285 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922945092 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.226D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.226D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.85D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922945134 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922945134 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.21D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922945141 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922945141 IErMin= 9 ErrMin= 3.73D-08 + ErrMax= 3.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.279D-02-0.132D-01-0.278D-01 + Coeff-Com: 0.325D-01 0.235D+00 0.775D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.279D-02-0.132D-01-0.278D-01 + Coeff: 0.325D-01 0.235D+00 0.775D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-7.39D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922945 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221583922D+02 PE=-1.260293675395D+03 EE= 3.394072929591D+02 + Leave Link 502 at Mon Aug 5 14:34:59 2024, MaxMem= 4294967296 cpu: 187.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:35:00 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:35:00 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 143.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304021D+00 1.12209283D+00-6.02198939D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000363664 0.000006522 0.000155380 + 2 6 -0.000166156 0.000513998 -0.000072070 + 3 8 0.000175623 -0.001048420 0.000077230 + 4 7 -0.000206480 0.000701256 -0.000089692 + 5 7 -0.000534937 -0.000163975 -0.000228237 + 6 8 0.000632330 0.000191928 0.000269795 + 7 1 -0.000264044 -0.000201310 -0.000112406 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001048420 RMS 0.000386027 + Leave Link 716 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000908725 RMS 0.000382594 + Search for a local minimum. + Step number 10 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38259D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 9 10 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.37946 + R2 0.02840 0.52555 + R3 0.01417 0.03866 0.23897 + R4 0.03202 0.01488 0.02368 0.37276 + R5 -0.01457 -0.00035 -0.00979 -0.00304 0.48467 + R6 0.04182 -0.01438 0.03983 0.16615 -0.00889 + A1 0.06756 0.08678 0.05888 0.02826 -0.00988 + A2 0.09127 0.00542 -0.01641 -0.01041 -0.01201 + A3 -0.04871 0.00021 0.03698 -0.01139 0.00378 + A4 -0.04256 -0.00563 -0.02057 0.02179 0.00823 + A5 0.08998 0.02291 -0.09030 0.11077 -0.00588 + A6 -0.05633 -0.00931 0.02351 0.01155 0.00357 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79003 + A1 0.01112 0.36171 + A2 0.01750 0.08082 0.16987 + A3 -0.01181 -0.02613 -0.08773 0.11058 + A4 -0.00568 -0.05469 -0.08214 -0.02285 0.10499 + A5 0.12933 0.06354 -0.02798 -0.00140 0.02938 + A6 -0.02650 0.03335 0.03265 -0.01891 -0.01374 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45088 + A6 0.02577 0.11664 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.06988 0.10068 + Eigenvalues --- 0.11612 0.14260 0.23880 0.30898 0.38330 + Eigenvalues --- 0.46577 0.48696 0.58125 0.89476 1.41768 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 A4 R3 A1 R6 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + R3 A6 A2 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= -2.46D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -1.80D-13 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.45D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.81D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646633 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154204 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17390 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67190 + R4 2.46658 0.00004 0.00000 0.00000 -0.00022 2.46636 + R5 1.90029 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00071 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09357 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06861 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000909 0.000015 NO + RMS Force 0.000383 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.938906D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226701 -0.519422 0.856207 + 2 6 0 1.175953 -0.651358 0.407497 + 3 8 0 0.042230 -1.055111 -0.076102 + 4 7 0 -0.924651 -0.110676 -0.491220 + 5 7 0 -0.882435 1.193691 -0.475901 + 6 8 0 0.101925 1.728213 -0.056398 + 7 1 0 -1.739722 -0.585335 -0.838510 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150138 0.000000 + 3 O 2.434764 1.297002 0.000000 + 4 N 3.451616 2.347886 1.413910 0.000000 + 5 N 3.791569 2.901993 2.464134 1.305139 0.000000 + 6 O 3.224807 2.651621 2.784034 2.150451 1.196103 + 7 H 4.313806 3.171444 1.994319 1.005113 2.007824 + 6 7 + 6 O 0.000000 + 7 H 3.058736 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.50D-06 + 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 -2.261243 0.277032 0.000000 + 2 6 0 -1.153684 0.587082 0.000000 + 3 8 0 0.000000 1.179726 0.000000 + 4 7 0 1.187709 0.412597 0.000000 + 5 7 0 1.348645 -0.882582 0.000000 + 6 8 0 0.376045 -1.578795 0.000000 + 7 1 0 1.987972 1.020736 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891717 3.2617767 2.2902456 + Leave Link 202 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7936708451 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817605 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7921890846 Hartrees. + Leave Link 301 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:35:09 2024, MaxMem= 4294967296 cpu: 3.9 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:35:10 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:35:10 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910206273 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910206273 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914708988 Delta-E= -0.000004502715 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914708988 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914926438 Delta-E= -0.000000217450 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914926438 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225914974458 Delta-E= -0.000000048020 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225914974458 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225914994662 Delta-E= -0.000000020205 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225914994662 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225914996790 Delta-E= -0.000000002128 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225914996790 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225914997065 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225914997065 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.287D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.287D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.75D-10 OVMax= 4.70D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225914997103 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225914997103 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-3.77D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225914997117 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225914997117 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-1.41D-11 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225914997 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295490162D+02 PE=-1.260403154507D+03 EE= 3.394555014092D+02 + Leave Link 502 at Mon Aug 5 14:35:22 2024, MaxMem= 4294967296 cpu: 195.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:35:23 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:35:23 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 144.4 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142044D+00 1.12209587D+00-9.77424283D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000887858 0.000104056 0.000379165 + 2 6 -0.000458545 0.000695340 -0.000197387 + 3 8 0.000300922 -0.001789268 0.000132315 + 4 7 -0.000364361 0.001070807 -0.000157925 + 5 7 -0.001237901 -0.000247575 -0.000528439 + 6 8 0.001459763 0.000604525 0.000622497 + 7 1 -0.000587736 -0.000437885 -0.000250227 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001789268 RMS 0.000744698 + Leave Link 716 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001696149 RMS 0.000742079 + Search for a local minimum. + Step number 11 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74208D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.40365 + R2 0.02998 0.52532 + R3 0.03284 0.03738 0.23304 + R4 0.03939 0.01474 0.02482 0.37362 + R5 -0.01714 -0.00041 -0.01082 -0.00372 0.48496 + R6 0.05373 -0.01365 0.04771 0.16914 -0.00996 + A1 0.10200 0.08546 0.05595 0.03206 -0.01250 + A2 0.12391 0.00398 -0.01951 -0.00704 -0.01464 + A3 -0.06667 0.00112 0.03934 -0.01313 0.00522 + A4 -0.05724 -0.00510 -0.01983 0.02017 0.00942 + A5 0.11975 0.02173 -0.09185 0.11399 -0.00833 + A6 -0.06250 -0.00919 0.02227 0.01079 0.00423 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.79737 + A1 0.02630 0.36961 + A2 0.03102 0.08777 0.17599 + A3 -0.01910 -0.02908 -0.09028 0.11151 + A4 -0.01191 -0.05868 -0.08570 -0.02122 0.10693 + A5 0.14148 0.07134 -0.02096 -0.00459 0.02555 + A6 -0.02862 0.02972 0.02927 -0.01710 -0.01217 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45853 + A6 0.02257 0.11739 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04740960 RMS(Int)= 0.00053262 + Iteration 2 RMS(Cart)= 0.00156247 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00097 0.00000 0.02852 0.02852 2.20197 + R2 2.45098 0.00068 0.00000 0.02011 0.02011 2.47109 + R3 2.67190 0.00126 0.00000 0.03704 0.03704 2.70894 + R4 2.46636 0.00037 0.00000 0.01088 0.01088 2.47723 + R5 1.89939 0.00077 0.00000 0.02265 0.02265 1.92204 + R6 2.26031 0.00170 0.00000 0.05000 0.05000 2.31031 + A1 2.09357 -0.00144 0.00000 -0.04233 -0.04233 2.05124 + A2 2.26790 -0.00061 0.00000 -0.01789 -0.01789 2.25001 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01108 0.01108 2.10807 + A5 2.06844 -0.00039 0.00000 -0.01146 -0.01146 2.05698 + A6 3.34318 0.00004 0.00000 0.00111 0.00111 3.34429 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001696 0.000015 NO + RMS Force 0.000742 0.000010 NO + Maximum Displacement 0.108282 0.000060 NO + RMS Displacement 0.048609 0.000040 NO + Predicted change in Energy=-2.029629D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222945 -0.462121 0.854483 + 2 6 0 1.163093 -0.634490 0.401967 + 3 8 0 0.033672 -1.084317 -0.079697 + 4 7 0 -0.939779 -0.118584 -0.497667 + 5 7 0 -0.866539 1.189953 -0.469101 + 6 8 0 0.157498 1.695382 -0.032583 + 7 1 0 -1.770891 -0.585821 -0.851828 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165233 0.000000 + 3 O 2.460231 1.307646 0.000000 + 4 N 3.456755 2.344690 1.433508 0.000000 + 5 N 3.745148 2.864744 2.476755 1.310896 0.000000 + 6 O 3.115731 2.574561 2.782854 2.170436 1.222562 + 7 H 4.344827 3.191024 2.025124 1.017097 2.029213 + 6 7 + 6 O 0.000000 + 7 H 3.097375 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.243740 0.200188 0.000000 + 2 6 0 -1.136002 0.561692 0.000000 + 3 8 0 0.000000 1.209331 0.000000 + 4 7 0 1.205159 0.433099 0.000000 + 5 7 0 1.345158 -0.870300 0.000000 + 6 8 0 0.331451 -1.553714 0.000000 + 7 1 0 2.018363 1.043989 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3928260 3.3740228 2.3167004 + Leave Link 202 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8347557958 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708627 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8332849331 Hartrees. + Leave Link 301 at Mon Aug 5 14:35:32 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:35:33 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:35:33 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004624 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.410320330472 + Leave Link 401 at Mon Aug 5 14:35:33 2024, MaxMem= 4294967296 cpu: 6.6 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220422962005 + DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220422962005 IErMin= 1 ErrMin= 3.05D-03 + ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-03 BMatP= 3.70D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.05D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.62D-04 MaxDP=5.69D-03 OVMax= 1.22D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223685366418 Delta-E= -0.003262404413 Rises=F Damp=F + DIIS: error= 5.34D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223685366418 IErMin= 2 ErrMin= 5.34D-04 + ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.70D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03 + Coeff-Com: -0.405D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.403D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.26D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223855467092 Delta-E= -0.000170100674 Rises=F Damp=F + DIIS: error= 3.38D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223855467092 IErMin= 3 ErrMin= 3.38D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.20D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223874258252 Delta-E= -0.000018791161 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223874258252 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.968D-02 0.131D-01 0.272D+00 0.725D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.966D-02 0.131D-01 0.271D+00 0.725D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.58D-04 DE=-1.88D-05 OVMax= 7.41D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223876266368 Delta-E= -0.000002008116 Rises=F Damp=F + DIIS: error= 1.56D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223876266368 IErMin= 5 ErrMin= 1.56D-04 + ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 3.60D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.142D-02 0.488D+00 0.561D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.274D+00 0.726D+00 + Coeff: 0.247D-02-0.499D-01-0.142D-02 0.487D+00 0.562D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.27D-06 MaxDP=1.60D-04 DE=-2.01D-06 OVMax= 3.66D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223859073399 Delta-E= 0.000017192969 Rises=F Damp=F + DIIS: error= 3.59D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223859073399 IErMin= 1 ErrMin= 3.59D-05 + ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 4.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.27D-06 MaxDP=1.60D-04 DE= 1.72D-05 OVMax= 2.33D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223859444711 Delta-E= -0.000000371311 Rises=F Damp=F + DIIS: error= 3.57D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223859444711 IErMin= 2 ErrMin= 3.57D-05 + ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 4.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D+00 0.850D+00 + Coeff: 0.150D+00 0.850D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=5.89D-05 DE=-3.71D-07 OVMax= 1.29D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223859424334 Delta-E= 0.000000020377 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223859444711 IErMin= 2 ErrMin= 3.57D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.577D+00 0.494D+00 + Coeff: -0.704D-01 0.577D+00 0.494D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.57D-07 MaxDP=3.26D-05 DE= 2.04D-08 OVMax= 9.73D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223859520172 Delta-E= -0.000000095838 Rises=F Damp=F + DIIS: error= 3.88D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223859520172 IErMin= 4 ErrMin= 3.88D-06 + ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.359D-01 0.220D+00 0.209D+00 0.607D+00 + Coeff: -0.359D-01 0.220D+00 0.209D+00 0.607D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=6.14D-06 DE=-9.58D-08 OVMax= 1.21D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223859521616 Delta-E= -0.000000001445 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223859521616 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-10 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-02-0.560D-01-0.404D-01 0.237D+00 0.857D+00 + Coeff: 0.299D-02-0.560D-01-0.404D-01 0.237D+00 0.857D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=3.64D-06 DE=-1.44D-09 OVMax= 8.32D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223859522011 Delta-E= -0.000000000395 Rises=F Damp=F + DIIS: error= 4.64D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223859522011 IErMin= 6 ErrMin= 4.64D-07 + ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 2.96D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.425D-02-0.399D-01-0.327D-01 0.173D-01 0.307D+00 0.744D+00 + Coeff: 0.425D-02-0.399D-01-0.327D-01 0.173D-01 0.307D+00 0.744D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.15D-08 MaxDP=1.14D-06 DE=-3.95D-10 OVMax= 3.20D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223859522057 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.87D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223859522057 IErMin= 7 ErrMin= 1.87D-07 + ErrMax= 1.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 3.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-02-0.128D-01-0.109D-01-0.289D-01 0.362D-01 0.428D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.185D-02-0.128D-01-0.109D-01-0.289D-01 0.362D-01 0.428D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.09D-08 MaxDP=5.55D-07 DE=-4.54D-11 OVMax= 1.46D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223859522065 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.10D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223859522065 IErMin= 8 ErrMin= 1.10D-07 + ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-03 0.509D-02 0.414D-02-0.214D-01-0.702D-01 0.273D-01 + Coeff-Com: 0.272D+00 0.784D+00 + Coeff: -0.360D-03 0.509D-02 0.414D-02-0.214D-01-0.702D-01 0.273D-01 + Coeff: 0.272D+00 0.784D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=3.73D-07 DE=-8.07D-12 OVMax= 8.47D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223859522071 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223859522071 IErMin= 9 ErrMin= 3.03D-08 + ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.56D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-03 0.302D-02 0.243D-02-0.455D-02-0.288D-01-0.402D-01 + Coeff-Com: -0.303D-02 0.286D+00 0.785D+00 + Coeff: -0.288D-03 0.302D-02 0.243D-02-0.455D-02-0.288D-01-0.402D-01 + Coeff: -0.303D-02 0.286D+00 0.785D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.45D-09 MaxDP=1.85D-07 DE=-6.37D-12 OVMax= 2.96D-07 + + SCF Done: E(RwB97XD) = -353.223859522 A.U. after 14 cycles + NFock= 14 Conv=0.44D-08 -V/T= 2.0044 + KE= 3.516797744297D+02 PE=-1.258373719084D+03 EE= 3.386368001988D+02 + Leave Link 502 at Mon Aug 5 14:35:47 2024, MaxMem= 4294967296 cpu: 222.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:35:48 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:35:48 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 145.3 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87546249D+00 1.17320019D+00-2.62334919D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030137538 -0.006676742 -0.012863864 + 2 6 0.025517181 0.000678060 0.010902093 + 3 8 0.000280495 0.011283524 0.000096324 + 4 7 0.000379020 0.001074486 0.000159715 + 5 7 0.027312021 0.003801002 0.011662516 + 6 8 -0.031157553 -0.014237993 -0.013283948 + 7 1 0.007806374 0.004077664 0.003327164 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031157553 RMS 0.014396631 + Leave Link 716 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036721702 RMS 0.013402253 + Search for a local minimum. + Step number 12 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13402D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 9 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.41282 + R2 0.02073 0.52192 + R3 0.00820 0.02729 0.21191 + R4 0.03009 0.00934 0.01095 0.36593 + R5 -0.02647 -0.00339 -0.02216 -0.00914 0.48310 + R6 0.03244 -0.02699 0.00778 0.14969 -0.02188 + A1 0.09158 0.07841 0.05550 0.02579 -0.02475 + A2 0.11189 -0.00416 -0.02556 -0.01533 -0.02711 + A3 -0.05933 0.00575 0.04320 -0.00832 0.01218 + A4 -0.05257 -0.00159 -0.01764 0.02365 0.01493 + A5 0.10816 0.01336 -0.10108 0.10492 -0.02030 + A6 -0.06082 -0.00676 0.02724 0.01380 0.00706 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.75233 + A1 -0.00050 0.40370 + A2 0.00053 0.11354 0.19417 + A3 -0.00158 -0.04271 -0.09974 0.11640 + A4 0.00105 -0.07083 -0.09443 -0.01666 0.11109 + A5 0.11070 0.09062 -0.00842 -0.01096 0.01939 + A6 -0.02051 0.02977 0.03038 -0.01782 -0.01257 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46625 + A6 0.02428 0.11648 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99989. + Iteration 1 RMS(Cart)= 0.04609917 RMS(Int)= 0.00059090 + Iteration 2 RMS(Cart)= 0.00094560 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20197 -0.03340 -0.02761 0.00000 -0.02761 2.17436 + R2 2.47109 -0.00679 -0.01859 0.00000 -0.01859 2.45250 + R3 2.70894 -0.00705 -0.03127 0.00000 -0.03127 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92204 -0.00941 -0.02084 0.00000 -0.02084 1.90120 + R6 2.31031 -0.03672 -0.04787 0.00000 -0.04787 2.26243 + A1 2.05124 0.01357 0.03807 0.00000 0.03807 2.08931 + A2 2.25001 0.00760 0.01743 0.00000 0.01743 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10807 -0.00354 -0.00957 0.00000 -0.00957 2.09850 + A5 2.05698 0.00239 0.01179 0.00000 0.01179 2.06877 + A6 3.34429 0.00389 -0.00124 0.00000 -0.00124 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036722 0.000015 NO + RMS Force 0.013402 0.000010 NO + Maximum Displacement 0.101113 0.000060 NO + RMS Displacement 0.045729 0.000040 NO + Predicted change in Energy=-3.044964D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226255 -0.515628 0.856008 + 2 6 0 1.175427 -0.651030 0.407272 + 3 8 0 0.042062 -1.058555 -0.076166 + 4 7 0 -0.925680 -0.110600 -0.491660 + 5 7 0 -0.881210 1.193916 -0.475378 + 6 8 0 0.104835 1.727285 -0.055153 + 7 1 0 -1.741687 -0.585388 -0.839350 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150624 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788334 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218897 2.648847 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173000 1.997022 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.259785 0.273286 0.000000 + 2 6 0 -1.152694 0.586790 0.000000 + 3 8 0 0.000000 1.183114 0.000000 + 4 7 0 1.189203 0.412677 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578411 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632240 3.2672987 2.2906536 + Leave Link 202 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857275116 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826971 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842448145 Hartrees. + Leave Link 301 at Mon Aug 5 14:35:57 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:35:58 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:35:58 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004599 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.12D-04 + Max alpha theta= 1.286 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:35:58 2024, MaxMem= 4294967296 cpu: 4.3 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772692 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772692 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.412 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.52D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888250 Delta-E= 0.000004884441 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888250 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-08 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.52D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925773 Delta-E= -0.000000037522 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925773 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 8.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-01 0.102D+01 + Coeff: -0.188D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925754 Delta-E= 0.000000000019 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925773 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=3.90D-06 DE= 1.91D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926865 Delta-E= -0.000000001111 Rises=F Damp=F + DIIS: error= 9.67D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926865 IErMin= 4 ErrMin= 9.67D-07 + ErrMax= 9.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-11 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-01 0.149D+00 0.226D+00 0.636D+00 + Coeff: -0.108D-01 0.149D+00 0.226D+00 0.636D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.50D-08 MaxDP=1.18D-06 DE=-1.11D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926929 Delta-E= -0.000000000064 Rises=F Damp=F + DIIS: error= 4.08D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926929 IErMin= 5 ErrMin= 4.08D-07 + ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-02 0.613D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.185D-02 0.613D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.42D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926938 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 6.95D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926938 IErMin= 6 ErrMin= 6.95D-08 + ErrMax= 6.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.475D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.475D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.52D-09 MaxDP=1.78D-07 DE=-9.09D-12 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147351015D+02 PE=-1.260183842481D+03 EE= 3.393589366380D+02 + Leave Link 502 at Mon Aug 5 14:36:10 2024, MaxMem= 4294967296 cpu: 184.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:36:11 2024, MaxMem= 4294967296 cpu: 14.6 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:36:11 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 145.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466912D+00 1.12209143D+00-1.84711683D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167262 -0.000094035 -0.000071275 + 2 6 0.000131989 0.000332167 0.000055706 + 3 8 0.000055259 -0.000307266 0.000024253 + 4 7 -0.000049458 0.000336866 -0.000021836 + 5 7 0.000170767 -0.000081959 0.000073140 + 6 8 -0.000199668 -0.000219961 -0.000084859 + 7 1 0.000058372 0.000034188 0.000024871 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336866 RMS 0.000158728 + Leave Link 716 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000375169 RMS 0.000168067 + Search for a local minimum. + Step number 13 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16807D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.43170 + R2 0.01988 0.52198 + R3 0.01157 0.02745 0.21444 + R4 0.03169 0.00906 0.01099 0.36508 + R5 -0.02882 -0.00327 -0.02235 -0.00951 0.48340 + R6 0.03388 -0.02778 0.00636 0.14738 -0.02261 + A1 0.09960 0.07760 0.05643 0.02436 -0.02609 + A2 0.12090 -0.00480 -0.02376 -0.01617 -0.02842 + A3 -0.06455 0.00600 0.04181 -0.00813 0.01285 + A4 -0.05635 -0.00120 -0.01806 0.02431 0.01557 + A5 0.11708 0.01274 -0.09926 0.10414 -0.02158 + A6 -0.06330 -0.00646 0.02717 0.01427 0.00751 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.74693 + A1 -0.00519 0.40252 + A2 -0.00312 0.11389 0.19599 + A3 -0.00008 -0.04358 -0.10137 0.11763 + A4 0.00320 -0.07031 -0.09462 -0.01625 0.11087 + A5 0.10725 0.09112 -0.00651 -0.01263 0.01914 + A6 -0.01912 0.03018 0.03039 -0.01764 -0.01275 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46824 + A6 0.02424 0.11635 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.06512 0.10068 + Eigenvalues --- 0.11560 0.13710 0.23855 0.30973 0.41677 + Eigenvalues --- 0.47663 0.49190 0.59291 0.84197 1.48884 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83977 0.41786 0.30926 -0.15006 -0.04499 + R3 A6 A2 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 A2 A4 A5 R4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 1.59D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -3.37D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -1.78D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 4.16D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653124 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154575 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17436 -0.00019 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00038 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.801591D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226477 -0.517530 0.856108 + 2 6 0 1.175689 -0.651197 0.407384 + 3 8 0 0.042143 -1.056833 -0.076135 + 4 7 0 -0.925166 -0.110636 -0.491440 + 5 7 0 -0.881820 1.193806 -0.475639 + 6 8 0 0.103385 1.727748 -0.055773 + 7 1 0 -1.740707 -0.585358 -0.838931 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435414 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789952 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221851 2.650232 2.785329 2.151135 1.196666 + 7 H 4.314662 3.172223 1.995670 1.005593 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.46D-06 + 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 -2.260515 0.275156 0.000000 + 2 6 0 -1.153189 0.586935 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882807 0.000000 + 6 8 0 0.374614 -1.578602 0.000000 + 7 1 0 1.989206 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761743 3.2645383 2.2904509 + Leave Link 202 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396748045 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822295 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381925750 Hartrees. + Leave Link 301 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:36:20 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:36:21 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918154839 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918154839 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922671069 Delta-E= -0.000004516230 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922671069 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922889818 Delta-E= -0.000000218750 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922889818 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.428D+00 0.623D+00 + Coeff: -0.501D-01 0.428D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922937470 Delta-E= -0.000000047652 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922937470 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.77D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922957762 Delta-E= -0.000000020291 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922957762 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922959893 Delta-E= -0.000000002131 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922959893 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922960167 Delta-E= -0.000000000274 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922960167 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.74D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922960214 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922960214 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.71D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922960217 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922960217 IErMin= 9 ErrMin= 3.73D-08 + ErrMax= 3.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.326D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.326D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-3.18D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922960 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221295596D+02 PE=-1.260293444919D+03 EE= 3.394071998240D+02 + Leave Link 502 at Mon Aug 5 14:36:33 2024, MaxMem= 4294967296 cpu: 201.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:36:34 2024, MaxMem= 4294967296 cpu: 14.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:36:34 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 140.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304469D+00 1.12209930D+00-6.06537505D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359967 0.000005872 0.000153802 + 2 6 -0.000163073 0.000513935 -0.000070753 + 3 8 0.000175645 -0.001047052 0.000077237 + 4 7 -0.000206429 0.000701333 -0.000089670 + 5 7 -0.000531457 -0.000163251 -0.000226752 + 6 8 0.000628445 0.000189965 0.000268139 + 7 1 -0.000263097 -0.000200802 -0.000112003 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001047052 RMS 0.000384842 + Leave Link 716 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907196 RMS 0.000381339 + Search for a local minimum. + Step number 14 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38134D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 11 12 + 9 13 14 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.39520 + R2 0.02524 0.52559 + R3 0.01271 0.03912 0.25037 + R4 0.02527 0.01407 0.02335 0.36790 + R5 -0.01848 -0.00024 -0.01092 -0.00359 0.48513 + R6 0.02264 -0.01705 0.02905 0.15263 -0.00931 + A1 0.05741 0.08553 0.06835 0.01958 -0.01219 + A2 0.08615 0.00446 -0.00498 -0.01698 -0.01456 + A3 -0.04800 0.00052 0.02934 -0.00897 0.00524 + A4 -0.03815 -0.00498 -0.02436 0.02596 0.00932 + A5 0.08520 0.02183 -0.08030 0.10400 -0.00837 + A6 -0.05371 -0.00864 0.02306 0.01483 0.00427 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.76060 + A1 -0.02205 0.35526 + A2 -0.01135 0.08005 0.17429 + A3 0.00178 -0.02907 -0.09323 0.11514 + A4 0.00957 -0.05098 -0.08106 -0.02191 0.10297 + A5 0.10126 0.06128 -0.02518 -0.00590 0.03108 + A6 -0.01672 0.03841 0.03600 -0.01983 -0.01617 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45222 + A6 0.02929 0.11463 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07943 0.10068 + Eigenvalues --- 0.11536 0.14830 0.23813 0.30682 0.38950 + Eigenvalues --- 0.47041 0.48752 0.58725 0.85350 1.42309 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 A2 A4 A1 R6 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A5 R3 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= -3.23D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -2.80D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -4.22D-12. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 6.04D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646651 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154204 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003586 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.924074D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226698 -0.519428 0.856206 + 2 6 0 1.175949 -0.651363 0.407495 + 3 8 0 0.042224 -1.055115 -0.076104 + 4 7 0 -0.924653 -0.110672 -0.491221 + 5 7 0 -0.882428 1.193695 -0.475898 + 6 8 0 0.101939 1.728209 -0.056392 + 7 1 0 -1.739728 -0.585326 -0.838513 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224795 2.651612 2.784034 2.150453 1.196106 + 7 H 4.313810 3.171446 1.994322 1.005114 2.007826 + 6 7 + 6 O 0.000000 + 7 H 3.058740 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.52D-06 + 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 -2.261242 0.277023 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187711 0.412599 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376040 -1.578792 0.000000 + 7 1 0 1.987975 1.020738 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891373 3.2617887 2.2902484 + Leave Link 202 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935611626 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817595 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920794031 Hartrees. + Leave Link 301 at Mon Aug 5 14:36:43 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:36:44 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:36:44 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:36:44 2024, MaxMem= 4294967296 cpu: 3.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910236111 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910236111 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914738889 Delta-E= -0.000004502778 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914738889 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914956343 Delta-E= -0.000000217454 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914956343 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915004357 Delta-E= -0.000000048014 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915004357 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915024576 Delta-E= -0.000000020219 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915024576 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915026684 Delta-E= -0.000000002108 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915026684 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.11D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915026973 Delta-E= -0.000000000289 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915026973 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.89D-10 OVMax= 4.70D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915027009 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915027009 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-3.62D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915027019 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915027019 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-9.21D-12 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225915027 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295202260D+02 PE=-1.260402921774D+03 EE= 3.394554071182D+02 + Leave Link 502 at Mon Aug 5 14:36:56 2024, MaxMem= 4294967296 cpu: 192.3 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:36:57 2024, MaxMem= 4294967296 cpu: 14.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:36:57 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 141.6 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142492D+00 1.12210229D+00-1.38557236D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000884185 0.000103417 0.000377597 + 2 6 -0.000455489 0.000695274 -0.000196081 + 3 8 0.000300929 -0.001787895 0.000132316 + 4 7 -0.000364307 0.001070865 -0.000157902 + 5 7 -0.001234421 -0.000246837 -0.000526954 + 6 8 0.001455887 0.000602545 0.000620845 + 7 1 -0.000586784 -0.000437368 -0.000249821 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787895 RMS 0.000743286 + Leave Link 716 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001691494 RMS 0.000740656 + Search for a local minimum. + Step number 15 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74066D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 14 15 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.42388 + R2 0.02562 0.52542 + R3 0.02642 0.03817 0.24624 + R4 0.03231 0.01370 0.02361 0.36832 + R5 -0.02140 -0.00025 -0.01175 -0.00431 0.48544 + R6 0.03258 -0.01709 0.03391 0.15419 -0.01040 + A1 0.08491 0.08408 0.06552 0.02142 -0.01461 + A2 0.11346 0.00291 -0.00793 -0.01516 -0.01705 + A3 -0.06295 0.00140 0.03130 -0.00994 0.00659 + A4 -0.05051 -0.00432 -0.02337 0.02510 0.01045 + A5 0.11120 0.02046 -0.08218 0.10593 -0.01076 + A6 -0.06055 -0.00830 0.02273 0.01425 0.00500 + A7 -0.00001 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.76267 + A1 -0.01390 0.35863 + A2 -0.00327 0.08360 0.17786 + A3 -0.00278 -0.03070 -0.09481 0.11576 + A4 0.00605 -0.05290 -0.08305 -0.02096 0.10400 + A5 0.10890 0.06577 -0.02068 -0.00804 0.02872 + A6 -0.01836 0.03614 0.03372 -0.01862 -0.01510 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.45750 + A6 0.02696 0.11537 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747303 RMS(Int)= 0.00053440 + Iteration 2 RMS(Cart)= 0.00156637 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 7.02D-09 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02014 0.02014 2.47112 + R3 2.67191 0.00126 0.00000 0.03711 0.03711 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04240 -0.04240 2.05116 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000741 0.000010 NO + Maximum Displacement 0.108433 0.000060 NO + RMS Displacement 0.048676 0.000040 NO + Predicted change in Energy=-2.069655D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222906 -0.462047 0.854466 + 2 6 0 1.163079 -0.634461 0.401961 + 3 8 0 0.033666 -1.084362 -0.079700 + 4 7 0 -0.939794 -0.118580 -0.497674 + 5 7 0 -0.866499 1.189950 -0.469084 + 6 8 0 0.157574 1.695302 -0.032551 + 7 1 0 -1.770931 -0.585800 -0.851845 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165213 0.000000 + 3 O 2.460227 1.307663 0.000000 + 4 N 3.456722 2.344686 1.433549 0.000000 + 5 N 3.745037 2.864678 2.476775 1.310893 0.000000 + 6 O 3.115534 2.574420 2.782824 2.170420 1.222565 + 7 H 4.344830 3.191052 2.025177 1.017114 2.029235 + 6 7 + 6 O 0.000000 + 7 H 3.097386 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.243678 0.200103 0.000000 + 2 6 0 -1.135977 0.561654 0.000000 + 3 8 0 0.000000 1.209372 0.000000 + 4 7 0 1.205183 0.433101 0.000000 + 5 7 0 1.345130 -0.870301 0.000000 + 6 8 0 0.331376 -1.553651 0.000000 + 7 1 0 2.018412 1.043984 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3926566 3.3742376 2.3167851 + Leave Link 202 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8358509020 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708379 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8343800641 Hartrees. + Leave Link 301 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:37:06 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:37:07 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004625 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.410325256512 + Leave Link 401 at Mon Aug 5 14:37:07 2024, MaxMem= 4294967296 cpu: 7.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220413785535 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220413785535 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=5.69D-03 OVMax= 1.22D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223683786119 Delta-E= -0.003270000584 Rises=F Damp=F + DIIS: error= 5.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223683786119 IErMin= 2 ErrMin= 5.35D-04 + ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 + Coeff-Com: -0.407D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.27D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223854234699 Delta-E= -0.000170448580 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223854234699 IErMin= 3 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.18D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223873038290 Delta-E= -0.000018803592 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223873038290 IErMin= 4 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: -0.972D-02 0.134D-01 0.273D+00 0.724D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.971D-02 0.134D-01 0.272D+00 0.724D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.59D-04 DE=-1.88D-05 OVMax= 7.42D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223875064359 Delta-E= -0.000002026069 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223875064359 IErMin= 5 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.63D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.122D-02 0.487D+00 0.562D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 + Coeff: 0.248D-02-0.499D-01-0.121D-02 0.486D+00 0.562D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE=-2.03D-06 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223857800607 Delta-E= 0.000017263752 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223857800607 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE= 1.73D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223858173714 Delta-E= -0.000000373108 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223858173714 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-08 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=5.96D-05 DE=-3.73D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223858153476 Delta-E= 0.000000020239 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223858173714 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 8.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.576D+00 0.495D+00 + Coeff: -0.704D-01 0.576D+00 0.495D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=3.29D-05 DE= 2.02D-08 OVMax= 9.83D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223858250403 Delta-E= -0.000000096928 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223858250403 IErMin= 4 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.221D+00 0.211D+00 0.605D+00 + Coeff: -0.361D-01 0.221D+00 0.211D+00 0.605D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=6.21D-06 DE=-9.69D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223858251872 Delta-E= -0.000000001469 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223858251872 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.858D+00 + Coeff: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.858D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=3.67D-06 DE=-1.47D-09 OVMax= 8.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223858252273 Delta-E= -0.000000000401 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223858252273 IErMin= 6 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.742D+00 + Coeff: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.742D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.14D-06 DE=-4.01D-10 OVMax= 3.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223858252322 Delta-E= -0.000000000049 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223858252322 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=5.62D-07 DE=-4.90D-11 OVMax= 1.47D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223858252332 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223858252332 IErMin= 8 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.31D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff-Com: 0.268D+00 0.787D+00 + Coeff: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff: 0.268D+00 0.787D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.75D-07 DE=-1.05D-11 OVMax= 8.56D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223858252330 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.09D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -353.223858252332 IErMin= 9 ErrMin= 3.09D-08 + ErrMax= 3.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.290D-03 0.304D-02 0.245D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff-Com: -0.262D-02 0.290D+00 0.781D+00 + Coeff: -0.290D-03 0.304D-02 0.245D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff: -0.262D-02 0.290D+00 0.781D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.46D-09 MaxDP=1.86D-07 DE= 1.82D-12 OVMax= 2.97D-07 + + SCF Done: E(RwB97XD) = -353.223858252 A.U. after 14 cycles + NFock= 14 Conv=0.45D-08 -V/T= 2.0044 + KE= 3.516797774756D+02 PE=-1.258376054644D+03 EE= 3.386380388523D+02 + Leave Link 502 at Mon Aug 5 14:37:20 2024, MaxMem= 4294967296 cpu: 201.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:37:21 2024, MaxMem= 4294967296 cpu: 14.2 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:37:21 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:37:29 2024, MaxMem= 4294967296 cpu: 138.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87552842D+00 1.17317447D+00-2.47091169D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030098580 -0.006673645 -0.012847223 + 2 6 0.025473953 0.000663097 0.010883652 + 3 8 0.000276936 0.011307542 0.000094753 + 4 7 0.000375830 0.001054624 0.000158393 + 5 7 0.027318219 0.003795097 0.011665177 + 6 8 -0.031164004 -0.014229788 -0.013286722 + 7 1 0.007817646 0.004083072 0.003331970 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031164004 RMS 0.014389854 + Leave Link 716 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036724756 RMS 0.013400182 + Search for a local minimum. + Step number 16 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13400D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 14 15 16 13 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.43613 + R2 0.01820 0.52313 + R3 0.01147 0.03192 0.23462 + R4 0.02634 0.00982 0.01474 0.36276 + R5 -0.02975 -0.00232 -0.01906 -0.00835 0.48408 + R6 0.01380 -0.02734 0.00736 0.13894 -0.02009 + A1 0.08320 0.07955 0.06627 0.01737 -0.02266 + A2 0.11132 -0.00226 -0.01039 -0.02023 -0.02527 + A3 -0.06149 0.00425 0.03274 -0.00716 0.01110 + A4 -0.04982 -0.00199 -0.02235 0.02739 0.01417 + A5 0.10920 0.01500 -0.08680 0.10030 -0.01882 + A6 -0.06097 -0.00650 0.02598 0.01633 0.00715 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.72207 + A1 -0.03146 0.37991 + A2 -0.02270 0.10041 0.19059 + A3 0.00792 -0.03990 -0.10174 0.11952 + A4 0.01478 -0.06051 -0.08885 -0.01778 0.10663 + A5 0.08884 0.07869 -0.01132 -0.01312 0.02444 + A6 -0.01232 0.03614 0.03420 -0.01888 -0.01532 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46397 + A6 0.02776 0.11487 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -0.99999. + Iteration 1 RMS(Cart)= 0.04617118 RMS(Int)= 0.00059293 + Iteration 2 RMS(Cart)= 0.00094825 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20193 -0.03336 -0.02757 0.00000 -0.02757 2.17437 + R2 2.47112 -0.00679 -0.01862 0.00000 -0.01862 2.45250 + R3 2.70902 -0.00706 -0.03135 0.00000 -0.03135 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92207 -0.00943 -0.02087 0.00000 -0.02087 1.90120 + R6 2.31031 -0.03672 -0.04788 0.00000 -0.04788 2.26243 + A1 2.05116 0.01359 0.03815 0.00000 0.03815 2.08931 + A2 2.24998 0.00761 0.01745 0.00000 0.01745 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10809 -0.00355 -0.00959 0.00000 -0.00959 2.09850 + A5 2.05695 0.00241 0.01182 0.00000 0.01182 2.06877 + A6 3.34431 0.00389 -0.00125 0.00000 -0.00125 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036725 0.000015 NO + RMS Force 0.013400 0.000010 NO + Maximum Displacement 0.101274 0.000060 NO + RMS Displacement 0.045800 0.000040 NO + Predicted change in Energy=-3.039991D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226252 -0.515639 0.856007 + 2 6 0 1.175424 -0.651037 0.407270 + 3 8 0 0.042057 -1.058555 -0.076168 + 4 7 0 -0.925681 -0.110595 -0.491660 + 5 7 0 -0.881205 1.193921 -0.475376 + 6 8 0 0.104843 1.727284 -0.055150 + 7 1 0 -1.741690 -0.585378 -0.839351 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150624 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788333 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218896 2.648846 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173001 1.997023 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.259785 0.273285 0.000000 + 2 6 0 -1.152693 0.586790 0.000000 + 3 8 0 0.000000 1.183115 0.000000 + 4 7 0 1.189203 0.412678 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578410 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632205 3.2672999 2.2906539 + Leave Link 202 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857165244 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826970 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842338275 Hartrees. + Leave Link 301 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004601 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.20D-05 + Max alpha theta= 1.288 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:37:30 2024, MaxMem= 4294967296 cpu: 4.1 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772685 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772685 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.411 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888266 Delta-E= 0.000004884419 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888266 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925787 Delta-E= -0.000000037521 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925787 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925769 Delta-E= 0.000000000017 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925787 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=3.89D-06 DE= 1.73D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926887 Delta-E= -0.000000001118 Rises=F Damp=F + DIIS: error= 9.59D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926887 IErMin= 4 ErrMin= 9.59D-07 + ErrMax= 9.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 1.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.149D+00 0.226D+00 0.635D+00 + Coeff: -0.109D-01 0.149D+00 0.226D+00 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=1.18D-06 DE=-1.12D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926955 Delta-E= -0.000000000068 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926955 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.97D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.623D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.186D-02 0.623D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.84D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926966 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926966 IErMin= 6 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.79D-07 DE=-1.02D-11 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147321467D+02 PE=-1.260183819115D+03 EE= 3.393589272136D+02 + Leave Link 502 at Mon Aug 5 14:37:41 2024, MaxMem= 4294967296 cpu: 177.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:37:43 2024, MaxMem= 4294967296 cpu: 16.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:37:43 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 152.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466958D+00 1.12209208D+00-3.03068803D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167642 -0.000094101 -0.000071437 + 2 6 0.000132307 0.000332159 0.000055842 + 3 8 0.000055261 -0.000307126 0.000024253 + 4 7 -0.000049451 0.000336874 -0.000021833 + 5 7 0.000171123 -0.000081885 0.000073292 + 6 8 -0.000200067 -0.000220159 -0.000085029 + 7 1 0.000058468 0.000034239 0.000024912 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336874 RMS 0.000158818 + Leave Link 716 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000375011 RMS 0.000168128 + Search for a local minimum. + Step number 17 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16813D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 10 11 + 12 14 15 16 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.45883 + R2 0.01744 0.52315 + R3 0.01646 0.03190 0.23670 + R4 0.02904 0.00947 0.01487 0.36204 + R5 -0.03232 -0.00225 -0.01958 -0.00887 0.48434 + R6 0.01665 -0.02809 0.00680 0.13685 -0.02089 + A1 0.09417 0.07873 0.06823 0.01648 -0.02426 + A2 0.12336 -0.00298 -0.00796 -0.02057 -0.02692 + A3 -0.06838 0.00457 0.03111 -0.00724 0.01198 + A4 -0.05499 -0.00159 -0.02315 0.02781 0.01495 + A5 0.12123 0.01428 -0.08444 0.10004 -0.02047 + A6 -0.06435 -0.00616 0.02579 0.01667 0.00771 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.71637 + A1 -0.03563 0.38048 + A2 -0.02551 0.10262 0.19420 + A3 0.00885 -0.04184 -0.10435 0.12125 + A4 0.01667 -0.06078 -0.08986 -0.01691 0.10676 + A5 0.08632 0.08111 -0.00760 -0.01574 0.02335 + A6 -0.01112 0.03608 0.03373 -0.01845 -0.01528 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46778 + A6 0.02723 0.11488 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.07825 0.10068 + Eigenvalues --- 0.11492 0.14436 0.23837 0.30894 0.40395 + Eigenvalues --- 0.47721 0.49162 0.59063 0.80756 1.51098 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83977 0.41786 0.30926 -0.15006 -0.04499 + A6 A2 R3 A5 A3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 R3 A2 A5 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= 3.19D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -3.94D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -7.49D-12. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 3.81D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653126 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154566 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.17D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17437 -0.00020 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00038 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.840604D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226475 -0.517542 0.856107 + 2 6 0 1.175686 -0.651203 0.407382 + 3 8 0 0.042138 -1.056834 -0.076137 + 4 7 0 -0.925167 -0.110631 -0.491440 + 5 7 0 -0.881814 1.193811 -0.475636 + 6 8 0 0.103394 1.727748 -0.055770 + 7 1 0 -1.740710 -0.585348 -0.838933 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435415 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789951 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221850 2.650231 2.785329 2.151135 1.196667 + 7 H 4.314663 3.172223 1.995671 1.005594 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.48D-06 + 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 -2.260515 0.275156 0.000000 + 2 6 0 -1.153189 0.586934 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882806 0.000000 + 6 8 0 0.374613 -1.578602 0.000000 + 7 1 0 1.989207 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761706 3.2645394 2.2904511 + Leave Link 202 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396620670 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822294 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381798376 Hartrees. + Leave Link 301 at Mon Aug 5 14:37:52 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:37:53 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:37:53 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:37:53 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918156567 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918156567 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922672681 Delta-E= -0.000004516113 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922672681 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922891429 Delta-E= -0.000000218748 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922891429 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.427D+00 0.623D+00 + Coeff: -0.501D-01 0.427D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922939065 Delta-E= -0.000000047636 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922939065 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.76D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922959353 Delta-E= -0.000000020288 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922959353 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922961495 Delta-E= -0.000000002142 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922961495 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.14D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922961768 Delta-E= -0.000000000273 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922961768 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.223D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.73D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922961816 Delta-E= -0.000000000048 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922961816 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.79D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922961819 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922961819 IErMin= 9 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.327D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.327D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-3.75D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922962 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221265947D+02 PE=-1.260293418137D+03 EE= 3.394071887425D+02 + Leave Link 502 at Mon Aug 5 14:38:05 2024, MaxMem= 4294967296 cpu: 193.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:38:06 2024, MaxMem= 4294967296 cpu: 15.4 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:38:06 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 143.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304516D+00 1.12209989D+00-1.99118851D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359610 0.000005807 0.000153649 + 2 6 -0.000162782 0.000513922 -0.000070629 + 3 8 0.000175637 -0.001046896 0.000077233 + 4 7 -0.000206415 0.000701326 -0.000089664 + 5 7 -0.000531105 -0.000163177 -0.000226601 + 6 8 0.000628051 0.000189762 0.000267971 + 7 1 -0.000262996 -0.000200744 -0.000111960 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001046896 RMS 0.000384719 + Leave Link 716 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907038 RMS 0.000381210 + Search for a local minimum. + Step number 18 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38121D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 1 6 + 7 8 5 11 12 + 9 15 16 13 17 + 18 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.43497 + R2 0.02241 0.52553 + R3 0.02084 0.03908 0.25901 + R4 0.02663 0.01297 0.02343 0.36445 + R5 -0.02428 -0.00019 -0.01278 -0.00485 0.48571 + R6 0.01378 -0.01989 0.02386 0.14200 -0.01100 + A1 0.06942 0.08354 0.07830 0.01416 -0.01645 + A2 0.10348 0.00272 0.00582 -0.02029 -0.01894 + A3 -0.05918 0.00123 0.02244 -0.00821 0.00763 + A4 -0.04430 -0.00396 -0.02826 0.02849 0.01131 + A5 0.10305 0.02002 -0.07064 0.10080 -0.01267 + A6 -0.05848 -0.00773 0.02250 0.01673 0.00554 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.73039 + A1 -0.04643 0.35728 + A2 -0.02989 0.08707 0.18548 + A3 0.00939 -0.03583 -0.10183 0.12103 + A4 0.02050 -0.05123 -0.08365 -0.01920 0.10285 + A5 0.08378 0.06740 -0.01498 -0.01381 0.02879 + A6 -0.01016 0.04051 0.03651 -0.01940 -0.01711 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46160 + A6 0.02972 0.11392 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08427 0.10068 + Eigenvalues --- 0.11498 0.15206 0.23759 0.30482 0.39836 + Eigenvalues --- 0.47598 0.48953 0.59236 0.82085 1.47139 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83984 0.41778 0.30920 -0.15000 -0.04499 + A6 R3 A4 R6 A1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A4 A5 R4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 3.84D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -5.40D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -1.56D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -6.94D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646653 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154204 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11166 0.00000 0.00000 + D2 -3.14159 0.00000 0.00000 0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.922522D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226696 -0.519439 0.856205 + 2 6 0 1.175946 -0.651369 0.407494 + 3 8 0 0.042219 -1.055115 -0.076106 + 4 7 0 -0.924654 -0.110667 -0.491221 + 5 7 0 -0.882423 1.193700 -0.475896 + 6 8 0 0.101948 1.728208 -0.056389 + 7 1 0 -1.739731 -0.585316 -0.838514 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464136 1.305140 0.000000 + 6 O 3.224794 2.651612 2.784034 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.55D-06 + 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 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187711 0.412599 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891332 3.2617898 2.2902486 + Leave Link 202 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935465588 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817596 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920647992 Hartrees. + Leave Link 301 at Mon Aug 5 14:38:15 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:38:16 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:38:16 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:38:16 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910239465 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910239465 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914742057 Delta-E= -0.000004502592 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914742057 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914959497 Delta-E= -0.000000217440 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914959497 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915007512 Delta-E= -0.000000048015 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915007512 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915027721 Delta-E= -0.000000020209 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915027721 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915029844 Delta-E= -0.000000002123 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915029844 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.12D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915030117 Delta-E= -0.000000000273 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915030117 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.286D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.73D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915030158 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915030158 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-4.05D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915030168 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915030168 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-1.03D-11 OVMax= 5.70D-07 + + SCF Done: E(RwB97XD) = -353.225915030 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295173828D+02 PE=-1.260402891455D+03 EE= 3.394553942427D+02 + Leave Link 502 at Mon Aug 5 14:38:28 2024, MaxMem= 4294967296 cpu: 193.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:38:29 2024, MaxMem= 4294967296 cpu: 13.5 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:38:29 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 140.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142530D+00 1.12210279D+00 2.54130073D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000883891 0.000103355 0.000377472 + 2 6 -0.000455265 0.000695259 -0.000195985 + 3 8 0.000300915 -0.001787729 0.000132310 + 4 7 -0.000364290 0.001070848 -0.000157895 + 5 7 -0.001234089 -0.000246772 -0.000526812 + 6 8 0.001455515 0.000602344 0.000620686 + 7 1 -0.000586678 -0.000437304 -0.000249776 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787729 RMS 0.000743149 + Leave Link 716 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001691044 RMS 0.000740517 + Search for a local minimum. + Step number 19 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74052D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 3 4 1 6 7 + 8 5 10 11 12 + 14 15 16 18 19 + 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.47105 + R2 0.02220 0.52539 + R3 0.03224 0.03830 0.25596 + R4 0.03426 0.01250 0.02342 0.36477 + R5 -0.02774 -0.00018 -0.01352 -0.00566 0.48605 + R6 0.02688 -0.02040 0.02703 0.14332 -0.01242 + A1 0.09647 0.08198 0.07571 0.01559 -0.01899 + A2 0.13012 0.00114 0.00333 -0.01880 -0.02151 + A3 -0.07345 0.00209 0.02397 -0.00901 0.00900 + A4 -0.05667 -0.00324 -0.02730 0.02781 0.01251 + A5 0.12897 0.01858 -0.07225 0.10248 -0.01517 + A6 -0.06598 -0.00731 0.02242 0.01618 0.00635 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.73260 + A1 -0.04004 0.35999 + A2 -0.02342 0.09030 0.18901 + A3 0.00577 -0.03746 -0.10355 0.12183 + A4 0.01765 -0.05284 -0.08546 -0.01828 0.10374 + A5 0.09022 0.07161 -0.01053 -0.01605 0.02658 + A6 -0.01178 0.03849 0.03444 -0.01830 -0.01614 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.46685 + A6 0.02751 0.11467 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747911 RMS(Int)= 0.00053457 + Iteration 2 RMS(Cart)= 0.00156675 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 6. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02015 0.02015 2.47113 + R3 2.67191 0.00126 0.00000 0.03712 0.03712 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04241 -0.04241 2.05115 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000741 0.000010 NO + Maximum Displacement 0.108447 0.000060 NO + RMS Displacement 0.048682 0.000040 NO + Predicted change in Energy=-2.088227D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222901 -0.462051 0.854464 + 2 6 0 1.163075 -0.634464 0.401959 + 3 8 0 0.033661 -1.084366 -0.079702 + 4 7 0 -0.939796 -0.118575 -0.497675 + 5 7 0 -0.866490 1.189954 -0.469080 + 6 8 0 0.157588 1.695293 -0.032545 + 7 1 0 -1.770937 -0.585790 -0.851848 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165212 0.000000 + 3 O 2.460227 1.307664 0.000000 + 4 N 3.456720 2.344685 1.433553 0.000000 + 5 N 3.745027 2.864672 2.476776 1.310893 0.000000 + 6 O 3.115516 2.574406 2.782820 2.170418 1.222565 + 7 H 4.344831 3.191054 2.025181 1.017115 2.029237 + 6 7 + 6 O 0.000000 + 7 H 3.097387 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.243673 0.200094 0.000000 + 2 6 0 -1.135974 0.561650 0.000000 + 3 8 0 0.000000 1.209376 0.000000 + 4 7 0 1.205185 0.433101 0.000000 + 5 7 0 1.345127 -0.870300 0.000000 + 6 8 0 0.331369 -1.553645 0.000000 + 7 1 0 2.018416 1.043984 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3926420 3.3742582 2.3167933 + Leave Link 202 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8359617666 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708350 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8344909317 Hartrees. + Leave Link 301 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 3.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:38:38 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004626 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.410325726633 + Leave Link 401 at Mon Aug 5 14:38:39 2024, MaxMem= 4294967296 cpu: 6.5 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220412862353 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220412862353 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=5.69D-03 OVMax= 1.23D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223683591019 Delta-E= -0.003270728666 Rises=F Damp=F + DIIS: error= 5.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223683591019 IErMin= 2 ErrMin= 5.35D-04 + ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 + Coeff-Com: -0.407D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.27D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223854074228 Delta-E= -0.000170483210 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223854074228 IErMin= 3 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.18D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223872879368 Delta-E= -0.000018805139 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223872879368 IErMin= 4 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: -0.973D-02 0.134D-01 0.273D+00 0.724D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.971D-02 0.134D-01 0.272D+00 0.724D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.59D-04 DE=-1.88D-05 OVMax= 7.43D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223874906687 Delta-E= -0.000002027319 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223874906687 IErMin= 5 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.63D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.120D-02 0.486D+00 0.562D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 + Coeff: 0.248D-02-0.499D-01-0.120D-02 0.486D+00 0.563D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE=-2.03D-06 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223857636033 Delta-E= 0.000017270654 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223857636033 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE= 1.73D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223858009333 Delta-E= -0.000000373300 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223858009333 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=5.96D-05 DE=-3.73D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223857989098 Delta-E= 0.000000020235 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223858009333 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.576D+00 0.495D+00 + Coeff: -0.704D-01 0.576D+00 0.495D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=3.29D-05 DE= 2.02D-08 OVMax= 9.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223858086124 Delta-E= -0.000000097027 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223858086124 IErMin= 4 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Coeff: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=6.21D-06 DE=-9.70D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223858087606 Delta-E= -0.000000001481 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223858087606 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Coeff: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=3.67D-06 DE=-1.48D-09 OVMax= 8.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223858088002 Delta-E= -0.000000000396 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223858088002 IErMin= 6 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Coeff: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.14D-06 DE=-3.96D-10 OVMax= 3.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223858088042 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223858088042 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.186D-02-0.129D-01-0.110D-01-0.289D-01 0.363D-01 0.429D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=5.62D-07 DE=-4.00D-11 OVMax= 1.47D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223858088056 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223858088056 IErMin= 8 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff-Com: 0.268D+00 0.787D+00 + Coeff: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff: 0.268D+00 0.787D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.75D-07 DE=-1.46D-11 OVMax= 8.57D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223858088058 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.10D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223858088058 IErMin= 9 ErrMin= 3.10D-08 + ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff-Com: -0.257D-02 0.290D+00 0.781D+00 + Coeff: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff: -0.257D-02 0.290D+00 0.781D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.47D-09 MaxDP=1.86D-07 DE=-2.27D-12 OVMax= 2.97D-07 + + SCF Done: E(RwB97XD) = -353.223858088 A.U. after 14 cycles + NFock= 14 Conv=0.45D-08 -V/T= 2.0044 + KE= 3.516797752634D+02 PE=-1.258376286085D+03 EE= 3.386381618022D+02 + Leave Link 502 at Mon Aug 5 14:38:52 2024, MaxMem= 4294967296 cpu: 217.8 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:38:53 2024, MaxMem= 4294967296 cpu: 14.0 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:38:53 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 144.0 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87553538D+00 1.17317283D+00-4.29619451D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030096774 -0.006673518 -0.012846452 + 2 6 0.025471861 0.000661904 0.010882761 + 3 8 0.000276649 0.011309688 0.000094626 + 4 7 0.000375523 0.001052738 0.000158266 + 5 7 0.027318805 0.003794521 0.011665428 + 6 8 -0.031164616 -0.014228780 -0.013286985 + 7 1 0.007818552 0.004083447 0.003332356 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031164616 RMS 0.014389616 + Leave Link 716 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036724955 RMS 0.013400250 + Search for a local minimum. + Step number 20 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13400D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 1 6 7 8 + 5 10 11 12 14 + 15 16 18 19 20 + 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.48571 + R2 0.01644 0.52368 + R3 0.02397 0.03405 0.24923 + R4 0.03054 0.00957 0.01760 0.36055 + R5 -0.03523 -0.00180 -0.01873 -0.00889 0.48489 + R6 0.01338 -0.02853 0.00859 0.13121 -0.02072 + A1 0.10230 0.07907 0.07753 0.01344 -0.02452 + A2 0.13490 -0.00223 0.00324 -0.02162 -0.02726 + A3 -0.07591 0.00390 0.02395 -0.00757 0.01212 + A4 -0.05900 -0.00168 -0.02719 0.02919 0.01514 + A5 0.13319 0.01492 -0.07386 0.09912 -0.02095 + A6 -0.06707 -0.00597 0.02435 0.01774 0.00805 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69900 + A1 -0.05026 0.37472 + A2 -0.03530 0.10274 0.19932 + A3 0.01210 -0.04448 -0.10937 0.12509 + A4 0.02320 -0.05826 -0.08995 -0.01572 0.10567 + A5 0.07735 0.08176 -0.00229 -0.02073 0.02302 + A6 -0.00702 0.03810 0.03430 -0.01815 -0.01615 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47325 + A6 0.02764 0.11431 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -1.00000. + Iteration 1 RMS(Cart)= 0.04617812 RMS(Int)= 0.00059313 + Iteration 2 RMS(Cart)= 0.00094850 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 7.33D-09 for atom 4. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20193 -0.03335 -0.02757 0.00000 -0.02757 2.17437 + R2 2.47113 -0.00679 -0.01863 0.00000 -0.01863 2.45250 + R3 2.70902 -0.00706 -0.03135 0.00000 -0.03135 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92207 -0.00943 -0.02087 0.00000 -0.02087 1.90120 + R6 2.31031 -0.03672 -0.04788 0.00000 -0.04788 2.26243 + A1 2.05115 0.01360 0.03815 0.00000 0.03815 2.08931 + A2 2.24998 0.00761 0.01745 0.00000 0.01745 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10809 -0.00355 -0.00959 0.00000 -0.00959 2.09850 + A5 2.05695 0.00241 0.01182 0.00000 0.01182 2.06877 + A6 3.34431 0.00389 -0.00125 0.00000 -0.00125 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036725 0.000015 NO + RMS Force 0.013400 0.000010 NO + Maximum Displacement 0.101290 0.000060 NO + RMS Displacement 0.045807 0.000040 NO + Predicted change in Energy=-3.039609D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226250 -0.515651 0.856006 + 2 6 0 1.175421 -0.651043 0.407269 + 3 8 0 0.042052 -1.058555 -0.076170 + 4 7 0 -0.925681 -0.110590 -0.491660 + 5 7 0 -0.881199 1.193926 -0.475374 + 6 8 0 0.104851 1.727284 -0.055146 + 7 1 0 -1.741693 -0.585369 -0.839352 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150625 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788333 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218896 2.648846 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173001 1.997023 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.259785 0.273285 0.000000 + 2 6 0 -1.152693 0.586790 0.000000 + 3 8 0 0.000000 1.183115 0.000000 + 4 7 0 1.189204 0.412678 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578410 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632202 3.2673000 2.2906540 + Leave Link 202 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857155306 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826969 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842328336 Hartrees. + Leave Link 301 at Mon Aug 5 14:39:02 2024, MaxMem= 4294967296 cpu: 1.0 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:39:03 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:39:03 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004601 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.08D-06 + Max alpha theta= 1.288 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:39:03 2024, MaxMem= 4294967296 cpu: 3.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772682 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772682 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.411 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888268 Delta-E= 0.000004884413 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888268 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925785 Delta-E= -0.000000037516 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925785 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925762 Delta-E= 0.000000000022 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925785 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=3.89D-06 DE= 2.24D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926889 Delta-E= -0.000000001127 Rises=F Damp=F + DIIS: error= 9.58D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926889 IErMin= 4 ErrMin= 9.58D-07 + ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Coeff: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=1.17D-06 DE=-1.13D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926955 Delta-E= -0.000000000066 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926955 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.59D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926964 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926964 IErMin= 6 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.79D-07 DE=-8.98D-12 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147318792D+02 PE=-1.260183817001D+03 EE= 3.393589263609D+02 + Leave Link 502 at Mon Aug 5 14:39:14 2024, MaxMem= 4294967296 cpu: 176.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:39:15 2024, MaxMem= 4294967296 cpu: 13.7 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:39:15 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 139.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466962D+00 1.12209214D+00 1.10842734D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167677 -0.000094106 -0.000071452 + 2 6 0.000132337 0.000332158 0.000055855 + 3 8 0.000055259 -0.000307114 0.000024253 + 4 7 -0.000049448 0.000336874 -0.000021832 + 5 7 0.000171155 -0.000081879 0.000073305 + 6 8 -0.000200104 -0.000220176 -0.000085045 + 7 1 0.000058477 0.000034243 0.000024916 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336874 RMS 0.000158826 + Leave Link 716 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000374996 RMS 0.000168134 + Search for a local minimum. + Step number 21 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16813D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 6 7 8 5 + 10 11 12 14 15 + 16 18 19 20 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.51434 + R2 0.01608 0.52349 + R3 0.03162 0.03338 0.24958 + R4 0.03513 0.00900 0.01741 0.35990 + R5 -0.03825 -0.00191 -0.01995 -0.00975 0.48511 + R6 0.02159 -0.02980 0.00748 0.12942 -0.02245 + A1 0.12082 0.07761 0.07900 0.01321 -0.02738 + A2 0.15323 -0.00351 0.00514 -0.02142 -0.02996 + A3 -0.08595 0.00453 0.02269 -0.00790 0.01354 + A4 -0.06728 -0.00102 -0.02783 0.02932 0.01642 + A5 0.15092 0.01373 -0.07186 0.09942 -0.02353 + A6 -0.07161 -0.00559 0.02401 0.01788 0.00876 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69442 + A1 -0.05214 0.37921 + A2 -0.03626 0.10813 0.20549 + A3 0.01214 -0.04793 -0.11318 0.12737 + A4 0.02412 -0.06020 -0.09231 -0.01419 0.10651 + A5 0.07667 0.08724 0.00392 -0.02453 0.02061 + A6 -0.00634 0.03719 0.03311 -0.01736 -0.01575 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47946 + A6 0.02643 0.11449 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08398 0.10068 + Eigenvalues --- 0.11461 0.14922 0.23794 0.30754 0.40140 + Eigenvalues --- 0.47939 0.49530 0.59202 0.78713 1.59085 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41786 -0.30926 0.15006 0.04499 + A6 A2 A4 A5 R3 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 A2 A4 R3 A5 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= -3.09D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -5.94D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 2.86D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -3.42D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653126 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154570 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17437 -0.00020 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00037 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.858748D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226473 -0.517554 0.856106 + 2 6 0 1.175683 -0.651209 0.407381 + 3 8 0 0.042133 -1.056834 -0.076139 + 4 7 0 -0.925167 -0.110626 -0.491441 + 5 7 0 -0.881809 1.193816 -0.475634 + 6 8 0 0.103402 1.727747 -0.055766 + 7 1 0 -1.740713 -0.585339 -0.838934 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435415 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789951 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221850 2.650231 2.785329 2.151135 1.196667 + 7 H 4.314663 3.172223 1.995671 1.005594 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.47D-06 + 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 -2.260515 0.275155 0.000000 + 2 6 0 -1.153189 0.586934 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882806 0.000000 + 6 8 0 0.374613 -1.578602 0.000000 + 7 1 0 1.989207 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761708 3.2645395 2.2904512 + Leave Link 202 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396632692 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822293 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381810399 Hartrees. + Leave Link 301 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.8 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 3.3 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:39:24 2024, MaxMem= 4294967296 cpu: 2.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918156453 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918156453 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922672804 Delta-E= -0.000004516350 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922672804 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922891558 Delta-E= -0.000000218754 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922891558 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.427D+00 0.623D+00 + Coeff: -0.501D-01 0.427D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922939204 Delta-E= -0.000000047646 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922939204 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.76D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922959495 Delta-E= -0.000000020291 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922959495 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922961626 Delta-E= -0.000000002131 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922961626 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.13D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922961907 Delta-E= -0.000000000281 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922961907 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.85D-06 DE=-2.81D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922961949 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922961949 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.16D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922961958 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922961958 IErMin= 9 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.327D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.327D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-9.78D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922962 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221263524D+02 PE=-1.260293420323D+03 EE= 3.394071899687D+02 + Leave Link 502 at Mon Aug 5 14:39:35 2024, MaxMem= 4294967296 cpu: 175.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:39:36 2024, MaxMem= 4294967296 cpu: 13.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:39:36 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 154.2 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304531D+00 1.12209995D+00-9.10086941D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359531 0.000005798 0.000153616 + 2 6 -0.000162699 0.000513922 -0.000070593 + 3 8 0.000175630 -0.001046891 0.000077230 + 4 7 -0.000206407 0.000701324 -0.000089660 + 5 7 -0.000531081 -0.000163160 -0.000226591 + 6 8 0.000628024 0.000189749 0.000267959 + 7 1 -0.000262999 -0.000200743 -0.000111961 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001046891 RMS 0.000384707 + Leave Link 716 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907026 RMS 0.000381198 + Search for a local minimum. + Step number 22 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38120D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 6 7 8 5 11 + 12 9 15 16 13 + 19 20 17 21 22 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.50409 + R2 0.01946 0.52541 + R3 0.03359 0.03874 0.26689 + R4 0.03311 0.01172 0.02390 0.36161 + R5 -0.03270 -0.00016 -0.01510 -0.00663 0.48650 + R6 0.01918 -0.02312 0.02011 0.13306 -0.01417 + A1 0.09932 0.08093 0.08864 0.01087 -0.02246 + A2 0.13704 0.00045 0.01696 -0.02160 -0.02489 + A3 -0.07868 0.00222 0.01546 -0.00847 0.01082 + A4 -0.05836 -0.00268 -0.03242 0.03008 0.01408 + A5 0.13655 0.01775 -0.06035 0.09962 -0.01848 + A6 -0.06762 -0.00672 0.02150 0.01805 0.00725 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.70493 + A1 -0.06437 0.36572 + A2 -0.04243 0.09998 0.20206 + A3 0.01383 -0.04554 -0.11310 0.12821 + A4 0.02860 -0.05444 -0.08896 -0.01511 0.10408 + A5 0.07228 0.07972 0.00089 -0.02456 0.02367 + A6 -0.00519 0.04057 0.03512 -0.01798 -0.01715 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47683 + A6 0.02824 0.11375 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08695 0.10068 + Eigenvalues --- 0.11482 0.15467 0.23713 0.30392 0.40543 + Eigenvalues --- 0.48032 0.49588 0.59808 0.79778 1.56510 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 0.83984 0.41778 0.30920 -0.15000 -0.04499 + A6 A4 A2 R6 A1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A4 A5 R1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= 3.88D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -6.54D-11 + I= 2 Stepn= 6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= -2.66D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 7.94D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646653 RMS(Int)= 0.00118473 + Iteration 2 RMS(Cart)= 0.00154192 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 -0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 -0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003585 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.922436D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226694 -0.519451 0.856204 + 2 6 0 1.175943 -0.651375 0.407493 + 3 8 0 0.042214 -1.055115 -0.076108 + 4 7 0 -0.924654 -0.110662 -0.491221 + 5 7 0 -0.882417 1.193705 -0.475894 + 6 8 0 0.101956 1.728207 -0.056385 + 7 1 0 -1.739734 -0.585307 -0.838515 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224794 2.651612 2.784034 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.55D-06 + 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 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187712 0.412599 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891334 3.2617899 2.2902487 + Leave Link 202 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935476745 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817595 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920659150 Hartrees. + Leave Link 301 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 3.6 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:39:46 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:39:47 2024, MaxMem= 4294967296 cpu: 2.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910239642 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910239642 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914742273 Delta-E= -0.000004502631 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914742273 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914959721 Delta-E= -0.000000217447 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914959721 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.35D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915007735 Delta-E= -0.000000048014 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915007735 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915027946 Delta-E= -0.000000020211 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915027946 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915030064 Delta-E= -0.000000002118 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915030064 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.12D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915030341 Delta-E= -0.000000000278 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915030341 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.285D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.285D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.78D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915030385 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915030385 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-4.40D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915030395 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915030395 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-1.00D-11 OVMax= 5.71D-07 + + SCF Done: E(RwB97XD) = -353.225915030 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295171086D+02 PE=-1.260402893439D+03 EE= 3.394553953852D+02 + Leave Link 502 at Mon Aug 5 14:39:58 2024, MaxMem= 4294967296 cpu: 183.0 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:39:59 2024, MaxMem= 4294967296 cpu: 14.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:39:59 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 143.8 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142544D+00 1.12210289D+00-6.85630812D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000883815 0.000103344 0.000377439 + 2 6 -0.000455184 0.000695261 -0.000195951 + 3 8 0.000300906 -0.001787728 0.000132306 + 4 7 -0.000364283 0.001070852 -0.000157892 + 5 7 -0.001234053 -0.000246748 -0.000526797 + 6 8 0.001455479 0.000602320 0.000620671 + 7 1 -0.000586680 -0.000437301 -0.000249777 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787728 RMS 0.000743133 + Leave Link 716 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001690999 RMS 0.000740503 + Search for a local minimum. + Step number 23 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74050D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 7 8 5 10 11 + 12 14 15 16 18 + 19 20 22 23 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.49499 + R2 0.01912 0.52549 + R3 0.03312 0.03940 0.26980 + R4 0.02979 0.01184 0.02492 0.36098 + R5 -0.03237 -0.00012 -0.01464 -0.00644 0.48653 + R6 0.01150 -0.02320 0.02109 0.13076 -0.01380 + A1 0.09273 0.08155 0.09135 0.01025 -0.02189 + A2 0.13076 0.00103 0.01982 -0.02209 -0.02443 + A3 -0.07571 0.00189 0.01382 -0.00839 0.01059 + A4 -0.05505 -0.00292 -0.03363 0.03048 0.01383 + A5 0.13022 0.01828 -0.05767 0.09898 -0.01801 + A6 -0.06488 -0.00678 0.02093 0.01861 0.00714 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69867 + A1 -0.06838 0.36542 + A2 -0.04616 0.10046 0.20312 + A3 0.01545 -0.04629 -0.11410 0.12895 + A4 0.03071 -0.05417 -0.08902 -0.01486 0.10388 + A5 0.06846 0.07980 0.00149 -0.02530 0.02380 + A6 -0.00323 0.04123 0.03564 -0.01811 -0.01752 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47701 + A6 0.02889 0.11330 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747978 RMS(Int)= 0.00053459 + Iteration 2 RMS(Cart)= 0.00156679 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 6. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02015 0.02015 2.47113 + R3 2.67191 0.00126 0.00000 0.03712 0.03712 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04241 -0.04241 2.05115 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000741 0.000010 NO + Maximum Displacement 0.108449 0.000060 NO + RMS Displacement 0.048683 0.000040 NO + Predicted change in Energy=-2.114960D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.222898 -0.462062 0.854463 + 2 6 0 1.163072 -0.634470 0.401958 + 3 8 0 0.033656 -1.084367 -0.079704 + 4 7 0 -0.939797 -0.118570 -0.497675 + 5 7 0 -0.866484 1.189959 -0.469078 + 6 8 0 0.157596 1.695292 -0.032541 + 7 1 0 -1.770940 -0.585780 -0.851849 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.165211 0.000000 + 3 O 2.460226 1.307664 0.000000 + 4 N 3.456719 2.344685 1.433553 0.000000 + 5 N 3.745025 2.864671 2.476777 1.310893 0.000000 + 6 O 3.115513 2.574405 2.782821 2.170418 1.222565 + 7 H 4.344830 3.191054 2.025182 1.017115 2.029237 + 6 7 + 6 O 0.000000 + 7 H 3.097387 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.243671 0.200093 0.000000 + 2 6 0 -1.135974 0.561650 0.000000 + 3 8 0 0.000000 1.209377 0.000000 + 4 7 0 1.205185 0.433101 0.000000 + 5 7 0 1.345127 -0.870300 0.000000 + 6 8 0 0.331368 -1.553645 0.000000 + 7 1 0 2.018417 1.043984 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.3926386 3.3742608 2.3167943 + Leave Link 202 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 214.8359733205 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014708351 Hartrees. + Nuclear repulsion after empirical dispersion term = 214.8345024854 Hartrees. + Leave Link 301 at Mon Aug 5 14:40:08 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.65D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:40:09 2024, MaxMem= 4294967296 cpu: 3.4 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:40:09 2024, MaxMem= 4294967296 cpu: 0.5 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 -0.004625 Ang= -0.53 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Generating alternative initial guess. + ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -340.410325757256 + Leave Link 401 at Mon Aug 5 14:40:09 2024, MaxMem= 4294967296 cpu: 6.8 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -353.220412802666 + DIIS: error= 3.06D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.220412802666 IErMin= 1 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + GapD= 0.938 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=2.63D-04 MaxDP=5.69D-03 OVMax= 1.23D-02 + + Cycle 2 Pass 0 IDiag 1: + E= -353.223683606295 Delta-E= -0.003270803630 Rises=F Damp=F + DIIS: error= 5.35D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223683606295 IErMin= 2 ErrMin= 5.35D-04 + ErrMax= 5.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 + Coeff-Com: -0.407D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.405D-01 0.104D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=7.90D-05 MaxDP=2.34D-03 DE=-3.27D-03 OVMax= 3.79D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -353.223854092119 Delta-E= -0.000170485823 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.223854092119 IErMin= 3 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 1.24D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.392D-01 0.247D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.391D-01 0.246D+00 0.793D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.10D-05 MaxDP=4.18D-04 DE=-1.70D-04 OVMax= 1.26D-03 + + Cycle 4 Pass 0 IDiag 1: + E= -353.223872897165 Delta-E= -0.000018805047 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223872897165 IErMin= 4 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 2.10D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Coeff-Com: -0.973D-02 0.134D-01 0.273D+00 0.724D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.971D-02 0.134D-01 0.272D+00 0.724D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.59D-04 DE=-1.88D-05 OVMax= 7.43D-04 + + Cycle 5 Pass 0 IDiag 1: + E= -353.223874924860 Delta-E= -0.000002027695 Rises=F Damp=F + DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223874924860 IErMin= 5 ErrMin= 1.57D-04 + ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 3.63D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 + Coeff-Com: 0.248D-02-0.500D-01-0.119D-02 0.486D+00 0.562D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.273D+00 0.727D+00 + Coeff: 0.248D-02-0.499D-01-0.119D-02 0.486D+00 0.563D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE=-2.03D-06 OVMax= 3.67D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 6 Pass 1 IDiag 1: + E= -353.223857653585 Delta-E= 0.000017271274 Rises=F Damp=F + DIIS: error= 3.60D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.223857653585 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=5.29D-06 MaxDP=1.61D-04 DE= 1.73D-05 OVMax= 2.35D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -353.223858026889 Delta-E= -0.000000373303 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.223858026889 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00 0.848D+00 + Coeff: 0.152D+00 0.848D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=5.96D-05 DE=-3.73D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -353.223858006659 Delta-E= 0.000000020229 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.223858026889 IErMin= 1 ErrMin= 3.60D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.704D-01 0.576D+00 0.495D+00 + Coeff: -0.704D-01 0.576D+00 0.495D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=3.29D-05 DE= 2.02D-08 OVMax= 9.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -353.223858103707 Delta-E= -0.000000097048 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.223858103707 IErMin= 4 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Coeff: -0.361D-01 0.221D+00 0.211D+00 0.604D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=6.21D-06 DE=-9.70D-08 OVMax= 1.22D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -353.223858105182 Delta-E= -0.000000001475 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.223858105182 IErMin= 5 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Coeff: 0.297D-02-0.557D-01-0.405D-01 0.235D+00 0.859D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.33D-07 MaxDP=3.67D-06 DE=-1.47D-09 OVMax= 8.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -353.223858105571 Delta-E= -0.000000000389 Rises=F Damp=F + DIIS: error= 4.62D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.223858105571 IErMin= 6 ErrMin= 4.62D-07 + ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 2.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Coeff: 0.426D-02-0.400D-01-0.330D-01 0.176D-01 0.310D+00 0.741D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.17D-08 MaxDP=1.14D-06 DE=-3.89D-10 OVMax= 3.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -353.223858105623 Delta-E= -0.000000000051 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.223858105623 IErMin= 7 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.187D-02-0.129D-01-0.110D-01-0.289D-01 0.364D-01 0.429D+00 + Coeff-Com: 0.586D+00 + Coeff: 0.187D-02-0.129D-01-0.110D-01-0.289D-01 0.364D-01 0.429D+00 + Coeff: 0.586D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=2.11D-08 MaxDP=5.62D-07 DE=-5.14D-11 OVMax= 1.47D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -353.223858105632 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.223858105632 IErMin= 8 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff-Com: 0.268D+00 0.787D+00 + Coeff: -0.358D-03 0.506D-02 0.415D-02-0.212D-01-0.703D-01 0.275D-01 + Coeff: 0.268D+00 0.787D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.75D-07 DE=-9.44D-12 OVMax= 8.57D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -353.223858105637 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.10D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.223858105637 IErMin= 9 ErrMin= 3.10D-08 + ErrMax= 3.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff-Com: -0.258D-02 0.290D+00 0.781D+00 + Coeff: -0.291D-03 0.305D-02 0.246D-02-0.458D-02-0.292D-01-0.400D-01 + Coeff: -0.258D-02 0.290D+00 0.781D+00 + Gap= 0.350 Goal= None Shift= 0.000 + RMSDP=4.47D-09 MaxDP=1.86D-07 DE=-4.89D-12 OVMax= 2.97D-07 + + SCF Done: E(RwB97XD) = -353.223858106 A.U. after 14 cycles + NFock= 14 Conv=0.45D-08 -V/T= 2.0044 + KE= 3.516797772392D+02 PE=-1.258376313503D+03 EE= 3.386381756729D+02 + Leave Link 502 at Mon Aug 5 14:40:23 2024, MaxMem= 4294967296 cpu: 221.4 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2444 LenP2D= 6483. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:40:24 2024, MaxMem= 4294967296 cpu: 14.9 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:40:24 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 147.9 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.87553535D+00 1.17317229D+00-6.25536724D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.030095120 -0.006673119 -0.012845746 + 2 6 0.025470081 0.000661387 0.010882001 + 3 8 0.000276670 0.011309981 0.000094635 + 4 7 0.000375497 0.001052594 0.000158255 + 5 7 0.027318875 0.003794240 0.011665459 + 6 8 -0.031164796 -0.014228610 -0.013287063 + 7 1 0.007818794 0.004083527 0.003332459 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031164796 RMS 0.014389271 + Leave Link 716 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.036725069 RMS 0.013400051 + Search for a local minimum. + Step number 24 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .13400D-01 SwitMx=.10000D-02 MixMth= 1 + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 8 5 10 11 12 + 14 15 16 18 19 + 20 22 23 24 17 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.48558 + R2 0.01660 0.52475 + R3 0.02895 0.03841 0.26894 + R4 0.02621 0.01100 0.02381 0.35984 + R5 -0.03502 -0.00104 -0.01602 -0.00740 0.48541 + R6 -0.00153 -0.02674 0.01592 0.12613 -0.01787 + A1 0.09204 0.08254 0.09382 0.01071 -0.02088 + A2 0.12947 0.00166 0.02163 -0.02188 -0.02382 + A3 -0.07506 0.00157 0.01284 -0.00853 0.01031 + A4 -0.05441 -0.00323 -0.03447 0.03040 0.01351 + A5 0.12824 0.01858 -0.05649 0.09885 -0.01774 + A6 -0.06390 -0.00668 0.02102 0.01885 0.00719 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.68074 + A1 -0.06655 0.36540 + A2 -0.04564 0.10069 0.20353 + A3 0.01515 -0.04661 -0.11448 0.12924 + A4 0.03049 -0.05408 -0.08905 -0.01476 0.10381 + A5 0.06769 0.07997 0.00178 -0.02559 0.02381 + A6 -0.00218 0.04160 0.03588 -0.01821 -0.01767 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47713 + A6 0.02915 0.11323 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Energy rises -- skip Quadratic/GDIIS search. + Quartic linear search produced a step of -1.00000. + Iteration 1 RMS(Cart)= 0.04617886 RMS(Int)= 0.00059315 + Iteration 2 RMS(Cart)= 0.00094853 RMS(Int)= 0.00000019 + Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 + ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 5. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.20193 -0.03335 -0.02756 0.00000 -0.02756 2.17437 + R2 2.47113 -0.00680 -0.01863 0.00000 -0.01863 2.45250 + R3 2.70902 -0.00706 -0.03135 0.00000 -0.03135 2.67767 + R4 2.47723 -0.01066 -0.01043 0.00000 -0.01043 2.46680 + R5 1.92207 -0.00943 -0.02087 0.00000 -0.02087 1.90120 + R6 2.31031 -0.03673 -0.04788 0.00000 -0.04788 2.26243 + A1 2.05115 0.01360 0.03816 0.00000 0.03816 2.08931 + A2 2.24998 0.00761 0.01745 0.00000 0.01745 2.26743 + A3 1.92511 -0.00406 -0.00786 0.00000 -0.00786 1.91725 + A4 2.10809 -0.00355 -0.00959 0.00000 -0.00959 2.09850 + A5 2.05695 0.00241 0.01182 0.00000 0.01182 2.06877 + A6 3.34431 0.00389 -0.00125 0.00000 -0.00125 3.34306 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.036725 0.000015 NO + RMS Force 0.013400 0.000010 NO + Maximum Displacement 0.101291 0.000060 NO + RMS Displacement 0.045808 0.000040 NO + Predicted change in Energy=-3.039483D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226248 -0.515663 0.856005 + 2 6 0 1.175418 -0.651049 0.407268 + 3 8 0 0.042047 -1.058556 -0.076172 + 4 7 0 -0.925682 -0.110585 -0.491661 + 5 7 0 -0.881194 1.193931 -0.475371 + 6 8 0 0.104859 1.727283 -0.055143 + 7 1 0 -1.741696 -0.585359 -0.839354 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150625 0.000000 + 3 O 2.436066 1.297808 0.000000 + 4 N 3.451804 2.348360 1.416961 0.000000 + 5 N 3.788333 2.900458 2.466866 1.305376 0.000000 + 6 O 3.218896 2.648846 2.786626 2.151818 1.197229 + 7 H 4.315515 3.173001 1.997023 1.006071 2.009681 + 6 7 + 6 O 0.000000 + 7 H 3.061546 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 1.27D-02 + 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 -2.259785 0.273285 0.000000 + 2 6 0 -1.152693 0.586790 0.000000 + 3 8 0 0.000000 1.183115 0.000000 + 4 7 0 1.189204 0.412678 0.000000 + 5 7 0 1.347762 -0.883033 0.000000 + 6 8 0 0.373182 -1.578410 0.000000 + 7 1 0 1.990441 1.021116 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6632201 3.2673000 2.2906540 + Leave Link 202 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.6857153954 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014826969 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.6842326985 Hartrees. + Leave Link 301 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.9 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Lowest energy guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999989 0.000000 0.000000 0.004601 Ang= 0.53 deg. + Guess basis will be translated and rotated to current coordinates. + CkInt1: FT= 1.23D-06 + Max alpha theta= 1.288 degrees. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') + Virtual (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:40:34 2024, MaxMem= 4294967296 cpu: 4.0 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Integral accuracy reduced to 1.0D-05 until final iterations. + An orbital has undefined symmetry, so N**3 symmetry is turned off. + + Cycle 1 Pass 0 IDiag 1: + E= -353.225930772681 + DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225930772681 IErMin= 1 ErrMin= 1.66D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 15.411 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 OVMax= 3.10D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 2 Pass 1 IDiag 1: + E= -353.225925888267 Delta-E= 0.000004884414 Rises=F Damp=F + DIIS: error= 1.58D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225925888267 IErMin= 1 ErrMin= 1.58D-05 + ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=4.51D-05 DE= 4.88D-06 OVMax= 2.89D-05 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225925925792 Delta-E= -0.000000037526 Rises=F Damp=F + DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225925925792 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.102D+01 + Coeff: -0.187D-01 0.102D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.55D-07 MaxDP=7.52D-06 DE=-3.75D-08 OVMax= 1.44D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225925925766 Delta-E= 0.000000000026 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -353.225925925792 IErMin= 2 ErrMin= 2.90D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.280D-01 0.537D+00 0.491D+00 + Coeff: -0.280D-01 0.537D+00 0.491D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=3.89D-06 DE= 2.61D-11 OVMax= 1.08D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225925926889 Delta-E= -0.000000001123 Rises=F Damp=F + DIIS: error= 9.58D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225925926889 IErMin= 4 ErrMin= 9.58D-07 + ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-11 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Coeff: -0.109D-01 0.150D+00 0.226D+00 0.635D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=1.17D-06 DE=-1.12D-09 OVMax= 2.90D-06 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225925926955 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 4.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225925926955 IErMin= 5 ErrMin= 4.07D-07 + ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 8.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Coeff: -0.186D-02 0.625D-02 0.546D-01 0.342D+00 0.599D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.41D-08 MaxDP=4.93D-07 DE=-6.65D-11 OVMax= 1.12D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225925926966 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 6.94D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225925926966 IErMin= 6 ErrMin= 6.94D-08 + ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Coeff: 0.895D-03-0.212D-01-0.127D-01 0.472D-01 0.261D+00 0.725D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.53D-09 MaxDP=1.79D-07 DE=-1.09D-11 OVMax= 3.15D-07 + + SCF Done: E(RwB97XD) = -353.225925927 A.U. after 7 cycles + NFock= 7 Conv=0.55D-08 -V/T= 2.0037 + KE= 3.519147318429D+02 PE=-1.260183816713D+03 EE= 3.393589262450D+02 + Leave Link 502 at Mon Aug 5 14:40:45 2024, MaxMem= 4294967296 cpu: 174.6 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6476. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:40:46 2024, MaxMem= 4294967296 cpu: 14.5 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:40:46 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 142.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83466962D+00 1.12209215D+00-5.49977534D-17 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 -0.000167682 -0.000094106 -0.000071454 + 2 6 0.000132343 0.000332157 0.000055857 + 3 8 0.000055258 -0.000307112 0.000024252 + 4 7 -0.000049447 0.000336875 -0.000021831 + 5 7 0.000171159 -0.000081879 0.000073307 + 6 8 -0.000200109 -0.000220177 -0.000085048 + 7 1 0.000058478 0.000034243 0.000024916 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000336875 RMS 0.000158827 + Leave Link 716 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000374994 RMS 0.000168134 + Search for a local minimum. + Step number 25 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .16813D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 5 10 11 12 14 + 15 16 18 19 20 + 22 23 24 25 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.48463 + R2 0.01670 0.52476 + R3 0.02917 0.03848 0.26921 + R4 0.02597 0.01106 0.02398 0.35984 + R5 -0.03488 -0.00104 -0.01598 -0.00734 0.48541 + R6 -0.00186 -0.02668 0.01618 0.12609 -0.01779 + A1 0.09162 0.08264 0.09421 0.01068 -0.02077 + A2 0.12904 0.00178 0.02204 -0.02187 -0.02370 + A3 -0.07487 0.00150 0.01261 -0.00855 0.01024 + A4 -0.05417 -0.00328 -0.03465 0.03042 0.01345 + A5 0.12774 0.01870 -0.05609 0.09885 -0.01761 + A6 -0.06361 -0.00672 0.02092 0.01887 0.00713 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.68046 + A1 -0.06676 0.36529 + A2 -0.04575 0.10066 0.20358 + A3 0.01515 -0.04666 -0.11456 0.12930 + A4 0.03060 -0.05400 -0.08902 -0.01475 0.10377 + A5 0.06761 0.07995 0.00182 -0.02566 0.02384 + A6 -0.00210 0.04171 0.03595 -0.01824 -0.01772 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47713 + A6 0.02923 0.11320 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08766 0.10068 + Eigenvalues --- 0.11474 0.15517 0.23659 0.30284 0.40887 + Eigenvalues --- 0.47894 0.49161 0.60476 0.77639 1.53901 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83977 -0.41786 -0.30926 0.15006 0.04499 + A6 A2 R3 A5 A4 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74392 0.51898 -0.40714 0.10676 0.00896 + A6 A2 A4 A5 R1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + RFO step: Lambda=-1.39454725D-02 EMin=-1.39454696D-02 + I= 1 Eig= -1.39D-02 Dot1= -2.71D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -6.73D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 4.02D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= -3.32D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02653126 RMS(Int)= 0.00118648 + Iteration 2 RMS(Cart)= 0.00154566 RMS(Int)= 0.00065586 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065586 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065586 + ITry= 1 IFail=0 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.71D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17437 -0.00020 0.00000 0.00000 -0.00046 2.17391 + R2 2.45250 0.00003 0.00000 0.00000 -0.00076 2.45174 + R3 2.67767 0.00007 0.00000 0.00000 -0.00289 2.67478 + R4 2.46680 -0.00030 0.00000 0.00000 -0.00022 2.46658 + R5 1.90120 -0.00007 0.00000 0.00000 -0.00090 1.90030 + R6 2.26243 -0.00029 0.00000 0.00000 -0.00106 2.26137 + A1 2.08931 -0.00037 0.00000 0.00000 0.00213 2.09144 + A2 2.26743 -0.00015 0.00000 0.00000 0.00023 2.26767 + A3 1.91725 0.00008 0.00000 0.00000 0.00052 1.91777 + A4 2.09850 0.00007 0.00000 0.00000 -0.00075 2.09775 + A5 2.06877 -0.00023 0.00000 0.00000 -0.00016 2.06860 + A6 3.34306 0.00018 0.00000 0.00000 0.00006 3.34312 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11164 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00574 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04420 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07109 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000375 0.000015 NO + RMS Force 0.000168 0.000010 NO + Maximum Displacement 0.003595 0.000060 NO + RMS Displacement 0.001545 0.000040 NO + Predicted change in Energy=-2.885792D-06 + Lowest energy point so far. Saving SCF results. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 0.2 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226470 -0.517566 0.856105 + 2 6 0 1.175680 -0.651216 0.407380 + 3 8 0 0.042128 -1.056834 -0.076141 + 4 7 0 -0.925168 -0.110621 -0.491441 + 5 7 0 -0.881803 1.193821 -0.475632 + 6 8 0 0.103410 1.727746 -0.055763 + 7 1 0 -1.740715 -0.585329 -0.838935 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150381 0.000000 + 3 O 2.435415 1.297404 0.000000 + 4 N 3.451710 2.348123 1.415434 0.000000 + 5 N 3.789951 2.901225 2.465499 1.305258 0.000000 + 6 O 3.221850 2.650231 2.785329 2.151135 1.196667 + 7 H 4.314663 3.172223 1.995671 1.005594 2.008754 + 6 7 + 6 O 0.000000 + 7 H 3.060143 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 6.48D-06 + 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 -2.260515 0.275155 0.000000 + 2 6 0 -1.153189 0.586934 0.000000 + 3 8 0 0.000000 1.181420 0.000000 + 4 7 0 1.188456 0.412639 0.000000 + 5 7 0 1.348204 -0.882806 0.000000 + 6 8 0 0.374613 -1.578602 0.000000 + 7 1 0 1.989207 1.020929 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6761706 3.2645396 2.2904512 + Leave Link 202 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7396625457 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014822294 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7381803164 Hartrees. + Leave Link 301 at Mon Aug 5 14:40:55 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.32D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:40:56 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:40:56 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:40:56 2024, MaxMem= 4294967296 cpu: 2.7 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225918156604 + DIIS: error= 1.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225918156604 IErMin= 1 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.38D-06 MaxDP=1.87D-04 OVMax= 5.17D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225922672864 Delta-E= -0.000004516260 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225922672864 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.78D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.590D-01 0.106D+01 + Coeff: -0.590D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.24D-05 DE=-4.52D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225922891624 Delta-E= -0.000000218760 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225922891624 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.427D+00 0.623D+00 + Coeff: -0.501D-01 0.427D+00 0.623D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.19D-07 OVMax= 9.32D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225922939267 Delta-E= -0.000000047643 Rises=F Damp=F + DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225922939267 IErMin= 4 ErrMin= 1.22D-05 + ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 7.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Coeff: -0.168D-01 0.536D-01 0.362D+00 0.601D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.76D-08 OVMax= 4.51D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225922959550 Delta-E= -0.000000020283 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225922959550 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Coeff: 0.218D-02-0.583D-01 0.452D-01 0.256D+00 0.755D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.62D-07 MaxDP=9.99D-06 DE=-2.03D-08 OVMax= 1.67D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225922961688 Delta-E= -0.000000002137 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225922961688 IErMin= 6 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 2.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Coeff: 0.257D-02-0.335D-01-0.142D-01 0.654D-01 0.359D+00 0.620D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.82D-08 MaxDP=3.93D-06 DE=-2.14D-09 OVMax= 5.21D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225922961966 Delta-E= -0.000000000279 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225922961966 IErMin= 7 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff-Com: 0.912D+00 + Coeff: 0.414D-03 0.221D-04-0.121D-01-0.237D-01-0.334D-01 0.157D+00 + Coeff: 0.912D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.84D-06 DE=-2.79D-10 OVMax= 4.74D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225922962011 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225922962011 IErMin= 8 ErrMin= 1.70D-07 + ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff-Com: 0.342D+00 0.763D+00 + Coeff: -0.178D-03 0.424D-02-0.193D-02-0.153D-01-0.559D-01-0.361D-01 + Coeff: 0.342D+00 0.763D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.05D-08 MaxDP=9.59D-07 DE=-4.49D-11 OVMax= 1.28D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225922962017 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225922962017 IErMin= 9 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 4.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff-Com: 0.327D-01 0.235D+00 0.774D+00 + Coeff: -0.898D-04 0.131D-02 0.733D-03-0.280D-02-0.132D-01-0.279D-01 + Coeff: 0.327D-01 0.235D+00 0.774D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.23D-09 MaxDP=1.79D-07 DE=-5.80D-12 OVMax= 5.74D-07 + + SCF Done: E(RwB97XD) = -353.225922962 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519221263176D+02 PE=-1.260293418905D+03 EE= 3.394071893087D+02 + Leave Link 502 at Mon Aug 5 14:41:09 2024, MaxMem= 4294967296 cpu: 201.1 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:41:10 2024, MaxMem= 4294967296 cpu: 14.5 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:41:10 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 143.5 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83304532D+00 1.12209992D+00-1.74377136D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000359537 0.000005797 0.000153618 + 2 6 -0.000162705 0.000513918 -0.000070596 + 3 8 0.000175622 -0.001046881 0.000077227 + 4 7 -0.000206400 0.000701316 -0.000089657 + 5 7 -0.000531082 -0.000163159 -0.000226591 + 6 8 0.000628024 0.000189746 0.000267959 + 7 1 -0.000262997 -0.000200738 -0.000111960 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001046881 RMS 0.000384704 + Leave Link 716 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.4 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000907020 RMS 0.000381196 + Search for a local minimum. + Step number 26 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .38120D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 11 12 9 15 16 + 13 19 20 21 23 + 24 17 25 26 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.49022 + R2 0.01857 0.52557 + R3 0.03042 0.03962 0.27142 + R4 0.02851 0.01180 0.02461 0.36072 + R5 -0.03219 -0.00012 -0.01485 -0.00641 0.48648 + R6 0.00398 -0.02339 0.02065 0.12939 -0.01359 + A1 0.08510 0.08185 0.09455 0.00924 -0.02176 + A2 0.12604 0.00131 0.02204 -0.02266 -0.02432 + A3 -0.07367 0.00170 0.01256 -0.00818 0.01054 + A4 -0.05238 -0.00301 -0.03460 0.03084 0.01378 + A5 0.12632 0.01844 -0.05622 0.09844 -0.01795 + A6 -0.06495 -0.00669 0.02150 0.01866 0.00712 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.69015 + A1 -0.07353 0.36684 + A2 -0.04883 0.10188 0.20433 + A3 0.01621 -0.04747 -0.11498 0.12951 + A4 0.03261 -0.05441 -0.08935 -0.01454 0.10388 + A5 0.06611 0.08056 0.00217 -0.02585 0.02368 + A6 -0.00291 0.04215 0.03626 -0.01845 -0.01781 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47729 + A6 0.02938 0.11340 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Eigenvalues --- -0.01395 -0.00607 0.04269 0.08762 0.10068 + Eigenvalues --- 0.11469 0.15487 0.23679 0.30233 0.41008 + Eigenvalues --- 0.48088 0.49684 0.60656 0.78709 1.54206 + Eigenvalue 1 is -1.39D-02 should be greater than 0.000000 Eigenvector: + D1 D2 D4 D3 A7 + 1 -0.83984 -0.41778 -0.30920 0.15000 0.04499 + A6 A2 A4 A1 R6 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalue 2 is -6.07D-03 should be greater than 0.000000 Eigenvector: + D2 D4 D3 D1 A7 + 1 -0.74406 0.51885 -0.40701 0.10691 0.00896 + A6 A2 A4 A5 A1 + 1 0.00000 0.00000 0.00000 0.00000 0.00000 + Use linear search instead of GDIIS. + RFO step: Lambda=-1.39454723D-02 EMin=-1.39454693D-02 + I= 1 Eig= -1.39D-02 Dot1= -3.86D-11 + I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F + I= 2 Eig= -6.07D-03 Dot1= -7.68D-11 + I= 2 Stepn= -6.25D-02 RXN= 1.40D-01 EDone=F + Mixed 2 eigenvectors in step. Raw Step.Grad= 3.82D-11. + RFO eigenvector is Hessian eigenvector with negative curvature. + Taking step of 1.40D-01 in eigenvector direction(s). Step.Grad= 8.10D-05. + Skip linear search -- no minimum in search direction. + Iteration 1 RMS(Cart)= 0.02646653 RMS(Int)= 0.00118474 + Iteration 2 RMS(Cart)= 0.00154213 RMS(Int)= 0.00065577 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00065577 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065577 + ITry= 1 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F + ClnCor: largest displacement from symmetrization is 6.69D-02 for atom 3. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17391 0.00039 0.00000 0.00000 -0.00046 2.17345 + R2 2.45174 0.00036 0.00000 0.00000 -0.00076 2.45098 + R3 2.67478 0.00066 0.00000 0.00000 -0.00288 2.67191 + R4 2.46658 0.00003 0.00000 0.00000 -0.00022 2.46636 + R5 1.90030 0.00035 0.00000 0.00000 -0.00091 1.89939 + R6 2.26137 0.00070 0.00000 0.00000 -0.00106 2.26031 + A1 2.09144 -0.00091 0.00000 0.00000 0.00213 2.09356 + A2 2.26767 -0.00038 0.00000 0.00000 0.00023 2.26790 + A3 1.91777 0.00016 0.00000 0.00000 0.00052 1.91829 + A4 2.09775 0.00022 0.00000 0.00000 -0.00075 2.09700 + A5 2.06860 -0.00031 0.00000 0.00000 -0.00016 2.06844 + A6 3.34312 0.00011 0.00000 0.00000 0.00006 3.34318 + A7 3.14159 0.00000 0.00000 0.00506 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 -0.11166 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 -0.00572 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.04419 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 -0.07108 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.000907 0.000015 NO + RMS Force 0.000381 0.000010 NO + Maximum Displacement 0.003586 0.000060 NO + RMS Displacement 0.001541 0.000040 NO + Predicted change in Energy=-7.922318D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226691 -0.519463 0.856203 + 2 6 0 1.175940 -0.651382 0.407491 + 3 8 0 0.042209 -1.055116 -0.076110 + 4 7 0 -0.924655 -0.110657 -0.491222 + 5 7 0 -0.882412 1.193709 -0.475891 + 6 8 0 0.101964 1.728206 -0.056382 + 7 1 0 -1.739736 -0.585297 -0.838517 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224794 2.651611 2.784033 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 7.52D-06 + 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 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187712 0.412600 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891337 3.2617901 2.2902488 + Leave Link 202 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.0 + (Enter /usr/local/g09/l301.exe) + Standard basis: def2TZVP (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 155 symmetry adapted cartesian basis functions of A' symmetry. + There are 67 symmetry adapted cartesian basis functions of A" symmetry. + There are 131 symmetry adapted basis functions of A' symmetry. + There are 61 symmetry adapted basis functions of A" symmetry. + 192 basis functions, 314 primitive gaussians, 222 cartesian basis functions + 22 alpha electrons 22 beta electrons + nuclear repulsion energy 215.7935501549 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + R6Disp: Grimme-D2 Dispersion energy= -0.0014817594 Hartrees. + Nuclear repulsion after empirical dispersion term = 215.7920683955 Hartrees. + Leave Link 301 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 1.1 + (Enter /usr/local/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + NBasis= 192 RedAO= T EigKep= 4.31D-04 NBF= 131 61 + NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 131 61 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 219 219 219 219 219 MxSgAt= 7 MxSgA2= 7. + Leave Link 302 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 3.7 + (Enter /usr/local/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 0.6 + (Enter /usr/local/g09/l401.exe) + Initial guess from the checkpoint file: "check.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Mon Aug 5 14:41:19 2024, MaxMem= 4294967296 cpu: 2.9 + (Enter /usr/local/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 ints in memory in symmetry-blocked form, NReq=518419670. + IVT= 171636 IEndB= 171636 NGot= 4294967296 MDV= 4207304620 + LenX= 4207304620 LenY= 4207254895 + 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. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -353.225910239729 + DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -353.225910239729 IErMin= 1 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-06 BMatP= 4.77D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.938 Goal= None Shift= 0.000 + RMSDP=9.37D-06 MaxDP=1.88D-04 OVMax= 5.16D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -353.225914742447 Delta-E= -0.000004502719 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -353.225914742447 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 4.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-01 0.106D+01 + Coeff: -0.588D-01 0.106D+01 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=8.23D-05 DE=-4.50D-06 OVMax= 1.67D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -353.225914959897 Delta-E= -0.000000217450 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -353.225914959897 IErMin= 2 ErrMin= 2.13D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-08 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.501D-01 0.429D+00 0.621D+00 + Coeff: -0.501D-01 0.429D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=3.46D-05 DE=-2.17D-07 OVMax= 9.34D-05 + + Cycle 4 Pass 1 IDiag 1: + E= -353.225915007910 Delta-E= -0.000000048013 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -353.225915007910 IErMin= 4 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 7.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Coeff: -0.168D-01 0.538D-01 0.361D+00 0.602D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=6.02D-07 MaxDP=1.44D-05 DE=-4.80D-08 OVMax= 4.50D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -353.225915028121 Delta-E= -0.000000020211 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -353.225915028121 IErMin= 5 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-09 BMatP= 2.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Coeff: 0.216D-02-0.582D-01 0.451D-01 0.257D+00 0.754D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=9.95D-06 DE=-2.02D-08 OVMax= 1.66D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -353.225915030242 Delta-E= -0.000000002120 Rises=F Damp=F + DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -353.225915030242 IErMin= 6 ErrMin= 1.04D-06 + ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 2.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Coeff: 0.256D-02-0.335D-01-0.141D-01 0.654D-01 0.359D+00 0.621D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=8.80D-08 MaxDP=3.93D-06 DE=-2.12D-09 OVMax= 5.19D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -353.225915030522 Delta-E= -0.000000000280 Rises=F Damp=F + DIIS: error= 3.38D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -353.225915030522 IErMin= 7 ErrMin= 3.38D-07 + ErrMax= 3.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-11 BMatP= 2.84D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-03-0.288D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff-Com: 0.911D+00 + Coeff: 0.416D-03-0.288D-04-0.121D-01-0.236D-01-0.328D-01 0.157D+00 + Coeff: 0.911D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=1.83D-06 DE=-2.80D-10 OVMax= 4.69D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -353.225915030563 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -353.225915030563 IErMin= 8 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 2.09D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff-Com: 0.340D+00 0.764D+00 + Coeff: -0.177D-03 0.421D-02-0.190D-02-0.152D-01-0.555D-01-0.360D-01 + Coeff: 0.340D+00 0.764D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=9.55D-07 DE=-4.12D-11 OVMax= 1.27D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -353.225915030570 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 3.61D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -353.225915030570 IErMin= 9 ErrMin= 3.61D-08 + ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.02D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff-Com: 0.309D-01 0.231D+00 0.779D+00 + Coeff: -0.886D-04 0.128D-02 0.736D-03-0.273D-02-0.129D-01-0.276D-01 + Coeff: 0.309D-01 0.231D+00 0.779D+00 + Gap= 0.357 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.79D-07 DE=-6.82D-12 OVMax= 5.70D-07 + + SCF Done: E(RwB97XD) = -353.225915031 A.U. after 9 cycles + NFock= 9 Conv=0.72D-08 -V/T= 2.0037 + KE= 3.519295170656D+02 PE=-1.260402898335D+03 EE= 3.394553978436D+02 + Leave Link 502 at Mon Aug 5 14:41:32 2024, MaxMem= 4294967296 cpu: 198.7 + (Enter /usr/local/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + 2 Symmetry operations used in ECPInt. + ECPInt: NShTT= 2485 NPrTT= 8136 LenC2= 2443 LenP2D= 6477. + LDataN: DoStor=T MaxTD1= 7 Len= 274 + Leave Link 701 at Mon Aug 5 14:41:33 2024, MaxMem= 4294967296 cpu: 14.3 + (Enter /usr/local/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Mon Aug 5 14:41:33 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Leave Link 703 at Mon Aug 5 14:41:42 2024, MaxMem= 4294967296 cpu: 149.7 + (Enter /usr/local/g09/l716.exe) + Dipole = 1.83142559D+00 1.12210286D+00-4.87726790D-16 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.000883760 0.000103336 0.000377416 + 2 6 -0.000455119 0.000695255 -0.000195923 + 3 8 0.000300891 -0.001787718 0.000132299 + 4 7 -0.000364268 0.001070839 -0.000157885 + 5 7 -0.001234068 -0.000246739 -0.000526803 + 6 8 0.001455492 0.000602324 0.000620677 + 7 1 -0.000586688 -0.000437297 -0.000249780 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001787718 RMS 0.000743127 + Leave Link 716 at Mon Aug 5 14:41:42 2024, MaxMem= 4294967296 cpu: 0.3 + (Enter /usr/local/g09/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001691014 RMS 0.000740497 + Search for a local minimum. + Step number 27 out of a maximum of 27 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + RMS Force = .74050D-03 SwitMx=.10000D-02 MixMth= 2 + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 11 12 14 15 16 + 18 19 20 22 23 + 24 26 27 25 + The second derivative matrix: + R1 R2 R3 R4 R5 + R1 1.49082 + R2 0.01835 0.52561 + R3 0.03105 0.03994 0.27208 + R4 0.02873 0.01179 0.02487 0.36079 + R5 -0.03223 -0.00008 -0.01450 -0.00639 0.48652 + R6 0.00347 -0.02341 0.02199 0.12950 -0.01348 + A1 0.08534 0.08205 0.09452 0.00939 -0.02152 + A2 0.12628 0.00143 0.02199 -0.02257 -0.02419 + A3 -0.07371 0.00163 0.01257 -0.00820 0.01048 + A4 -0.05257 -0.00306 -0.03457 0.03077 0.01371 + A5 0.12684 0.01854 -0.05623 0.09858 -0.01782 + A6 -0.06532 -0.00664 0.02158 0.01861 0.00715 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + R6 A1 A2 A3 A4 + R6 0.68940 + A1 -0.07302 0.36620 + A2 -0.04839 0.10157 0.20415 + A3 0.01599 -0.04737 -0.11491 0.12949 + A4 0.03239 -0.05420 -0.08924 -0.01458 0.10382 + A5 0.06669 0.08031 0.00203 -0.02577 0.02375 + A6 -0.00304 0.04212 0.03626 -0.01848 -0.01778 + A7 0.00000 0.00000 0.00000 0.00000 0.00000 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 0.00000 0.00000 0.00000 0.00000 0.00000 + A5 A6 A7 D1 D2 + A5 0.47721 + A6 0.02934 0.11347 + A7 0.00000 0.00000 0.10042 + D1 0.00000 0.00000 0.00434 -0.00930 + D2 0.00000 0.00000 0.00285 -0.00437 -0.00573 + D3 0.00000 0.00000 -0.00123 -0.00142 -0.00061 + D4 0.00000 0.00000 0.00039 -0.00678 0.00087 + D3 D4 + D3 0.02358 + D4 0.02270 0.01437 + ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + Use linear search instead of GDIIS. + Skip linear search -- no minimum in search direction. + Steepest descent instead of Quadratic search. + Steepest descent step scaled to max of 0.05000. + Iteration 1 RMS(Cart)= 0.04747861 RMS(Int)= 0.00053456 + Iteration 2 RMS(Cart)= 0.00156670 RMS(Int)= 0.00000066 + Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 + ITry= 1 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T + ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 1. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.17345 0.00096 0.00000 0.02848 0.02848 2.20193 + R2 2.45098 0.00068 0.00000 0.02015 0.02015 2.47113 + R3 2.67191 0.00126 0.00000 0.03712 0.03712 2.70902 + R4 2.46636 0.00037 0.00000 0.01087 0.01087 2.47723 + R5 1.89939 0.00077 0.00000 0.02268 0.02268 1.92207 + R6 2.26031 0.00169 0.00000 0.05000 0.05000 2.31031 + A1 2.09356 -0.00143 0.00000 -0.04241 -0.04241 2.05115 + A2 2.26790 -0.00061 0.00000 -0.01792 -0.01792 2.24998 + A3 1.91829 0.00023 0.00000 0.00682 0.00682 1.92511 + A4 2.09700 0.00038 0.00000 0.01110 0.01110 2.10809 + A5 2.06844 -0.00039 0.00000 -0.01149 -0.01149 2.05695 + A6 3.34318 0.00004 0.00000 0.00112 0.00112 3.34431 + A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + Item Value Threshold Converged? + Maximum Force 0.001691 0.000015 NO + RMS Force 0.000740 0.000010 NO + Maximum Displacement 0.108447 0.000060 NO + RMS Displacement 0.048681 0.000040 NO + Predicted change in Energy=-2.112158D-03 + Optimization stopped. + -- Number of steps exceeded, NStep= 27 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.1652 -DE/DX = 0.001 ! + ! R2 R(2,3) 1.3077 -DE/DX = 0.0007 ! + ! R3 R(3,4) 1.4336 -DE/DX = 0.0013 ! + ! R4 R(4,5) 1.3109 -DE/DX = 0.0004 ! + ! R5 R(4,7) 1.0171 -DE/DX = 0.0008 ! + ! R6 R(5,6) 1.2226 -DE/DX = 0.0017 ! + ! A1 A(2,3,4) 117.5224 -DE/DX = -0.0014 ! + ! A2 A(3,4,5) 128.9143 -DE/DX = -0.0006 ! + ! A3 A(3,4,7) 110.3008 -DE/DX = 0.0002 ! + ! A4 A(5,4,7) 120.7849 -DE/DX = 0.0004 ! + ! A5 A(4,5,6) 117.8546 -DE/DX = -0.0004 ! + ! A6 L(1,2,3,6,-1) 191.6147 -DE/DX = 0.0 ! + ! A7 L(1,2,3,6,-2) 180.0 -DE/DX = 0.0 ! + ! D1 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D2 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! + ! D3 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! + ! D4 D(7,4,5,6) 180.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 1 2.592 Angstoms. + Leave Link 103 at Mon Aug 5 14:41:43 2024, MaxMem= 4294967296 cpu: 0.1 + (Enter /usr/local/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 2.226691 -0.519463 0.856203 + 2 6 0 1.175940 -0.651382 0.407491 + 3 8 0 0.042209 -1.055116 -0.076110 + 4 7 0 -0.924655 -0.110657 -0.491222 + 5 7 0 -0.882412 1.193709 -0.475891 + 6 8 0 0.101964 1.728206 -0.056382 + 7 1 0 -1.739736 -0.585297 -0.838517 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 C 1.150140 0.000000 + 3 O 2.434767 1.297003 0.000000 + 4 N 3.451617 2.347886 1.413912 0.000000 + 5 N 3.791564 2.901989 2.464135 1.305140 0.000000 + 6 O 3.224794 2.651611 2.784033 2.150454 1.196106 + 7 H 4.313810 3.171446 1.994323 1.005114 2.007827 + 6 7 + 6 O 0.000000 + 7 H 3.058741 0.000000 + Stoichiometry CHN3O2 + Framework group CS[SG(CHN3O2)] + Deg. of freedom 11 + Full point group CS NOp 2 + RotChk: IX=2 Diff= 8.48D-16 + 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 -2.261241 0.277022 0.000000 + 2 6 0 -1.153682 0.587079 0.000000 + 3 8 0 0.000000 1.179729 0.000000 + 4 7 0 1.187712 0.412600 0.000000 + 5 7 0 1.348645 -0.882581 0.000000 + 6 8 0 0.376039 -1.578792 0.000000 + 7 1 0 1.987975 1.020739 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 7.6891337 3.2617901 2.2902488 + Leave Link 202 at Mon Aug 5 14:41:43 2024, MaxMem= 4294967296 cpu: 0.7 + (Enter /usr/local/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A") (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") + (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') + (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") + (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') + (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') + (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") + (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") + (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') + (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -19.41853 -19.31479 -14.62238 -14.60929 -14.44594 + Alpha occ. eigenvalues -- -10.39495 -1.34498 -1.28678 -1.09846 -1.02063 + Alpha occ. eigenvalues -- -0.88037 -0.74568 -0.68510 -0.65090 -0.61152 + Alpha occ. eigenvalues -- -0.57813 -0.55609 -0.47228 -0.45234 -0.45096 + Alpha occ. eigenvalues -- -0.38423 -0.36008 + Alpha virt. eigenvalues -- -0.00259 0.03743 0.07824 0.10159 0.13554 + Alpha virt. eigenvalues -- 0.19381 0.25072 0.26704 0.28323 0.28502 + Alpha virt. eigenvalues -- 0.32633 0.37421 0.38160 0.38991 0.41143 + Alpha virt. eigenvalues -- 0.43738 0.45345 0.45612 0.48059 0.50831 + Alpha virt. eigenvalues -- 0.52087 0.52621 0.56020 0.57750 0.60046 + Alpha virt. eigenvalues -- 0.63859 0.64502 0.67206 0.70192 0.72752 + Alpha virt. eigenvalues -- 0.73034 0.79075 0.84228 0.86837 0.87506 + Alpha virt. eigenvalues -- 0.97343 0.99630 0.99755 1.06162 1.06876 + Alpha virt. eigenvalues -- 1.21059 1.25117 1.30919 1.30960 1.32072 + Alpha virt. eigenvalues -- 1.32237 1.42720 1.44822 1.45038 1.46893 + Alpha virt. eigenvalues -- 1.50171 1.57978 1.59049 1.63545 1.64987 + Alpha virt. eigenvalues -- 1.70458 1.73573 1.76029 1.84888 1.85290 + Alpha virt. eigenvalues -- 1.87416 1.93380 1.97008 1.98471 2.00153 + Alpha virt. eigenvalues -- 2.11413 2.12038 2.15313 2.16554 2.20408 + Alpha virt. eigenvalues -- 2.20815 2.29109 2.29994 2.35263 2.49191 + Alpha virt. eigenvalues -- 2.51746 2.55065 2.55726 2.61495 2.69270 + Alpha virt. eigenvalues -- 2.70983 2.72201 2.75300 2.76309 2.81167 + Alpha virt. eigenvalues -- 2.91985 2.94386 2.98215 2.98904 2.99912 + Alpha virt. eigenvalues -- 3.09133 3.11585 3.16155 3.20302 3.24409 + Alpha virt. eigenvalues -- 3.34206 3.45443 3.49367 3.50411 3.66566 + Alpha virt. eigenvalues -- 3.68564 3.74198 3.74247 3.81504 3.93110 + Alpha virt. eigenvalues -- 3.98930 4.05415 4.05945 4.12506 4.14884 + Alpha virt. eigenvalues -- 4.32971 4.36426 4.40402 4.47604 4.50915 + Alpha virt. eigenvalues -- 4.52214 4.55299 4.56024 4.65798 4.66019 + Alpha virt. eigenvalues -- 4.69477 4.70525 4.76174 4.78266 4.84407 + Alpha virt. eigenvalues -- 4.88619 4.94407 5.04539 5.16894 5.18638 + Alpha virt. eigenvalues -- 5.20426 5.22899 5.28714 5.31176 5.31633 + Alpha virt. eigenvalues -- 5.37698 5.41521 5.46425 5.48217 5.56151 + Alpha virt. eigenvalues -- 5.62480 5.75052 5.77615 5.85692 5.91204 + Alpha virt. eigenvalues -- 6.03089 6.34161 6.34881 6.40746 6.42365 + Alpha virt. eigenvalues -- 6.47092 6.58032 6.58636 6.68193 6.84232 + Alpha virt. eigenvalues -- 6.86031 6.87414 6.96156 7.01722 7.17764 + Alpha virt. eigenvalues -- 7.23274 7.30419 7.46173 7.68096 23.30422 + Alpha virt. eigenvalues -- 31.87030 31.96008 32.21170 43.87602 44.35409 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.247600 0.846749 -0.028576 0.002350 0.000727 -0.013713 + 2 C 0.846749 4.776205 0.320035 -0.042302 -0.005828 0.025887 + 3 O -0.028576 0.320035 7.820660 0.062390 0.000462 0.008461 + 4 N 0.002350 -0.042302 0.062390 6.604224 0.148404 -0.128726 + 5 N 0.000727 -0.005828 0.000462 0.148404 6.397170 0.324490 + 6 O -0.013713 0.025887 0.008461 -0.128726 0.324490 8.082304 + 7 H -0.000149 0.001924 -0.026390 0.364674 -0.018765 0.005988 + 7 + 1 N -0.000149 + 2 C 0.001924 + 3 O -0.026390 + 4 N 0.364674 + 5 N -0.018765 + 6 O 0.005988 + 7 H 0.375652 + Mulliken charges: + 1 + 1 N -0.054989 + 2 C 0.077331 + 3 O -0.157042 + 4 N -0.011015 + 5 N 0.153340 + 6 O -0.304691 + 7 H 0.297066 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.054989 + 2 C 0.077331 + 3 O -0.157042 + 4 N 0.286051 + 5 N 0.153340 + 6 O -0.304691 + Electronic spatial extent (au): = 478.9822 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 4.6550 Y= 2.8521 Z= 0.0000 Tot= 5.4593 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -36.4316 YY= -33.9481 ZZ= -31.9016 + XY= 3.8465 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.3379 YY= 0.1457 ZZ= 2.1922 + XY= 3.8465 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 39.0239 YYY= 6.3838 ZZZ= 0.0000 XYY= 4.0539 + XXY= 7.6404 XXZ= 0.0000 XZZ= 2.8061 YZZ= -0.7671 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -413.4810 YYYY= -204.6219 ZZZZ= -27.1881 XXXY= 62.5544 + XXXZ= 0.0000 YYYX= 45.1055 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -87.0565 XXZZ= -67.2328 YYZZ= -36.6151 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.2467 + N-N= 2.157920683955D+02 E-N=-1.260402895391D+03 KE= 3.519295170656D+02 + Symmetry A' KE= 3.362936310344D+02 + Symmetry A" KE= 1.563588603124D+01 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Aug 5 14:41:43 2024, MaxMem= 4294967296 cpu: 3.5 + (Enter /usr/local/g09/l9999.exe) + + + THE LENGTH OF A MEETING IS PROPORTIONAL TO THE + SQUARE OF THE PARTICIPANTS. + Error termination request processed by link 9999. + Error termination via Lnk1e in /usr/local/g09/l9999.exe at Mon Aug 5 14:41:43 2024. + Job cpu time: 0 days 3 hours 9 minutes 52.1 seconds. + File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1