Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634727/Gau-138164.inp" -scrdir="/scratch/webmo-5066/634727/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 138165. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ CH3O2N (aminooxy)methanone (2) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.5 B2 1.48 B3 1.07 B4 1.07 B5 1.275 B6 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. D1 180. D2 0. D3 0. D4 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,6) 1.275 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.48 estimate D2E/DX2 ! ! R5 R(3,4) 1.07 estimate D2E/DX2 ! ! R6 R(3,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A6 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,5) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 7 0 1.281718 0.000000 2.240000 4 1 0 1.281718 0.000000 3.310000 5 1 0 2.208365 0.000000 1.705000 6 8 0 1.104182 0.000000 -0.637500 7 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 N 2.580775 1.480000 0.000000 4 H 3.549493 2.217859 1.070000 0.000000 5 H 2.789964 2.217859 1.070000 1.853294 0.000000 6 O 1.275000 2.405852 2.882972 3.951490 2.589696 7 H 1.090000 2.252354 3.565095 4.451371 3.872945 6 7 6 O 0.000000 7 H 2.050238 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -1.045183 -0.163174 -0.000000 2 8 0 0.000000 0.912741 0.000000 3 7 0 1.434970 0.550439 0.000000 4 1 0 2.180533 1.317925 0.000000 5 1 0 1.726850 -0.478981 0.000000 6 8 0 -0.697382 -1.389820 -0.000000 7 1 0 -2.102019 0.103656 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8906396 5.7907121 4.4850041 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.7638648589 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.17D-03 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.076510501 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0069 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21869 -19.14792 -14.37539 -10.33957 -1.08288 Alpha occ. eigenvalues -- -1.02126 -0.81940 -0.64379 -0.55079 -0.51075 Alpha occ. eigenvalues -- -0.47482 -0.43922 -0.39954 -0.36157 -0.30636 Alpha occ. eigenvalues -- -0.23913 Alpha virt. eigenvalues -- -0.05614 -0.03387 0.01529 0.01655 0.04611 Alpha virt. eigenvalues -- 0.06400 0.07559 0.10604 0.12093 0.12137 Alpha virt. eigenvalues -- 0.12800 0.16312 0.18461 0.20433 0.20453 Alpha virt. eigenvalues -- 0.22279 0.23764 0.25649 0.26376 0.27815 Alpha virt. eigenvalues -- 0.30712 0.34900 0.40269 0.47318 0.49900 Alpha virt. eigenvalues -- 0.51669 0.53485 0.61210 0.63601 0.64294 Alpha virt. eigenvalues -- 0.66505 0.75512 0.78078 0.78211 0.81793 Alpha virt. eigenvalues -- 0.88568 0.91959 0.97612 1.01703 1.03424 Alpha virt. eigenvalues -- 1.06863 1.07908 1.13052 1.13779 1.14494 Alpha virt. eigenvalues -- 1.18810 1.26862 1.30854 1.34372 1.45795 Alpha virt. eigenvalues -- 1.49027 1.51795 1.56158 1.58525 1.58542 Alpha virt. eigenvalues -- 1.63515 1.68837 1.81734 1.82842 1.85061 Alpha virt. eigenvalues -- 1.97076 1.99648 2.01124 2.08362 2.15805 Alpha virt. eigenvalues -- 2.20854 2.33568 2.38660 2.46409 2.50638 Alpha virt. eigenvalues -- 2.60258 2.70328 2.72987 2.81367 2.84056 Alpha virt. eigenvalues -- 3.20200 3.26577 3.27640 3.32537 3.41636 Alpha virt. eigenvalues -- 3.69027 3.77226 3.89385 4.29036 4.69194 Alpha virt. eigenvalues -- 4.75821 4.82395 4.90585 4.93695 4.98726 Alpha virt. eigenvalues -- 5.04168 5.10112 5.14691 5.20403 5.53423 Alpha virt. eigenvalues -- 5.82252 6.71557 6.80134 6.80678 6.89070 Alpha virt. eigenvalues -- 6.93304 6.97343 7.09368 7.18641 7.32474 Alpha virt. eigenvalues -- 7.37185 23.84656 35.42694 49.83589 49.90168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.588163 0.246118 -0.064051 0.005960 0.001320 0.439736 2 O 0.246118 8.017699 0.032881 -0.021006 -0.012037 -0.060677 3 N -0.064051 0.032881 6.791866 0.352955 0.345885 0.020060 4 H 0.005960 -0.021006 0.352955 0.407745 -0.027389 0.000754 5 H 0.001320 -0.012037 0.345885 -0.027389 0.415803 0.004040 6 O 0.439736 -0.060677 0.020060 0.000754 0.004040 8.082218 7 H 0.416410 -0.052521 0.008024 -0.000105 0.000410 -0.038916 7 1 C 0.416410 2 O -0.052521 3 N 0.008024 4 H -0.000105 5 H 0.000410 6 O -0.038916 7 H 0.500805 Mulliken charges: 1 1 C 0.366344 2 O -0.150457 3 N -0.487619 4 H 0.281086 5 H 0.271968 6 O -0.447215 7 H 0.165893 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.532237 2 O -0.150457 3 N 0.065435 6 O -0.447215 Electronic spatial extent (au): = 275.9235 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4996 Y= 1.5472 Z= -0.0000 Tot= 1.6259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0855 YY= -26.9729 ZZ= -25.5948 XY= -0.3788 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1322 YY= -4.7551 ZZ= -3.3771 XY= -0.3788 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3815 YYY= 7.2995 ZZZ= 0.0000 XYY= 9.6033 XXY= 6.7455 XXZ= -0.0000 XZZ= -2.8746 YZZ= -1.0966 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.2141 YYYY= -138.9106 ZZZZ= -26.1781 XXXY= -24.7527 XXXZ= -0.0000 YYYX= -32.5697 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -42.9415 XXZZ= -40.4454 YYZZ= -27.6060 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -13.2754 N-N= 1.137638648589D+02 E-N=-8.035658804297D+02 KE= 2.434080553914D+02 Symmetry A' KE= 2.315484763348D+02 Symmetry A" KE= 1.185957905660D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.136945909 -0.000000000 0.013951761 2 8 0.002514446 0.000000000 -0.035901742 3 7 0.028669676 0.000000000 -0.012363939 4 1 -0.019383766 0.000000000 -0.052668374 5 1 -0.048386287 -0.000000000 0.013864579 6 8 -0.091128062 -0.000000000 0.051863097 7 1 -0.009231915 -0.000000000 0.021254619 ------------------------------------------------------------------- Cartesian Forces: Max 0.136945909 RMS 0.042780251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104851348 RMS 0.041424153 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32377 R2 0.00000 0.74643 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34570 R5 0.00000 0.00000 0.00000 0.00000 0.37230 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 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 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.37230 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 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 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00369 D2 0.00000 0.00000 0.00000 0.00000 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 0.00000 0.00237 D5 0.00000 0.00000 0.00237 D6 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00232 0.00237 0.00369 0.02353 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.32377 Eigenvalues --- 0.34570 0.34813 0.37230 0.37230 0.74643 RFO step: Lambda=-7.17130210D-02 EMin= 2.32186111D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.235 Iteration 1 RMS(Cart)= 0.04731744 RMS(Int)= 0.00030607 Iteration 2 RMS(Cart)= 0.00029683 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.08707 0.00000 -0.05177 -0.05177 2.78282 R2 2.40940 -0.10485 0.00000 -0.03013 -0.03013 2.37927 R3 2.05980 -0.00263 0.00000 -0.00147 -0.00147 2.05833 R4 2.79679 -0.05944 0.00000 -0.03349 -0.03349 2.76331 R5 2.02201 -0.05267 0.00000 -0.02789 -0.02789 1.99412 R6 2.02201 -0.04884 0.00000 -0.02586 -0.02586 1.99615 A1 2.09440 0.01685 0.00000 0.01358 0.01358 2.10798 A2 2.09440 -0.03214 0.00000 -0.03085 -0.03085 2.06354 A3 2.09440 0.01529 0.00000 0.01727 0.01727 2.11167 A4 2.09440 -0.05471 0.00000 -0.03999 -0.03999 2.05441 A5 2.09440 -0.01791 0.00000 -0.01818 -0.01818 2.07622 A6 2.09440 -0.00336 0.00000 -0.00341 -0.00341 2.09098 A7 2.09440 0.02128 0.00000 0.02159 0.02159 2.11599 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.104851 0.000002 NO RMS Force 0.041424 0.000001 NO Maximum Displacement 0.089584 0.000006 NO RMS Displacement 0.047255 0.000004 NO Predicted change in Energy=-1.523818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026135 0.000000 0.028755 2 8 0 -0.008245 -0.000000 1.500960 3 7 0 1.270115 -0.000000 2.210931 4 1 0 1.268488 -0.000000 3.266170 5 1 0 2.174137 -0.000000 1.664538 6 8 0 1.122603 0.000000 -0.590094 7 1 0 -0.921218 0.000000 -0.508760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.472606 0.000000 3 N 2.511847 1.462280 0.000000 4 H 3.467607 2.178535 1.055241 0.000000 5 H 2.699945 2.188504 1.056315 1.839952 0.000000 6 O 1.259054 2.377252 2.804906 3.859023 2.487789 7 H 1.089220 2.207372 3.492657 4.364047 3.782122 6 7 6 O 0.000000 7 H 2.045439 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -1.018621 -0.148201 0.000000 2 8 0 0.000000 0.915275 -0.000000 3 7 0 1.405233 0.510820 -0.000000 4 1 0 2.151600 1.256788 -0.000000 5 1 0 1.656260 -0.515234 -0.000000 6 8 0 -0.683088 -1.361723 0.000000 7 1 0 -2.068055 0.143497 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9811899 6.1029353 4.6750239 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.6451280878 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 1.07D-03 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.000000 -0.000000 0.005059 Ang= 0.58 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.092178217 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.113315371 -0.000000000 0.018181091 2 8 0.005298133 0.000000000 -0.037016638 3 7 0.023113011 0.000000000 -0.009342340 4 1 -0.016997598 0.000000000 -0.043970150 5 1 -0.040609435 -0.000000000 0.011181875 6 8 -0.075454621 -0.000000000 0.042495954 7 1 -0.008664860 -0.000000000 0.018470209 ------------------------------------------------------------------- Cartesian Forces: Max 0.113315371 RMS 0.035924991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086599022 RMS 0.035190882 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-02 DEPred=-1.52D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 1.6818D-01 3.0000D-01 Trust test= 1.03D+00 RLast= 1.00D-01 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26754 R2 -0.05204 0.72618 R3 0.00105 0.00427 0.34850 R4 -0.02874 -0.01457 0.00196 0.33619 R5 -0.02298 -0.00714 0.00210 -0.00566 0.37007 R6 -0.02057 -0.00507 0.00204 -0.00450 -0.00134 A1 0.00781 0.00296 -0.00065 0.00215 0.00103 A2 -0.01087 -0.00328 0.00100 -0.00264 -0.00101 A3 0.00937 0.00879 -0.00016 0.00484 0.00389 A4 -0.01507 0.00804 0.00288 0.00177 0.00497 A5 -0.00505 0.00093 0.00076 -0.00017 0.00077 A6 -0.00462 -0.00759 -0.00031 -0.00379 -0.00357 A7 0.00967 0.00666 -0.00045 0.00396 0.00279 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 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.37176 A1 0.00072 0.24957 A2 -0.00059 0.00047 0.15954 A3 0.00349 -0.00132 0.00184 0.15844 A4 0.00549 -0.00127 0.00243 0.00261 0.26329 A5 0.00096 -0.00016 0.00038 0.00087 0.00306 A6 -0.00335 0.00115 -0.00170 0.00076 -0.00385 A7 0.00239 -0.00099 0.00131 -0.00162 0.00079 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 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16067 A6 -0.00108 0.16002 A7 0.00041 0.00107 0.15852 D1 0.00000 -0.00000 -0.00000 0.00369 D2 0.00000 -0.00000 -0.00000 0.00000 0.00369 D3 0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 -0.00000 0.00000 0.00000 D6 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 0.00000 0.00237 D5 0.00000 0.00000 0.00237 D6 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.200 exceeds DXMaxT= 0.168 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09437471 RMS(Int)= 0.00124225 Iteration 2 RMS(Cart)= 0.00120347 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.57D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78282 -0.07844 -0.10353 0.00000 -0.10353 2.67929 R2 2.37927 -0.08660 -0.06027 0.00000 -0.06027 2.31900 R3 2.05833 -0.00158 -0.00295 0.00000 -0.00295 2.05538 R4 2.76331 -0.05061 -0.06697 0.00000 -0.06697 2.69634 R5 1.99412 -0.04394 -0.05578 0.00000 -0.05578 1.93833 R6 1.99615 -0.04054 -0.05172 0.00000 -0.05172 1.94442 A1 2.10798 0.01408 0.02717 0.00000 0.02717 2.13515 A2 2.06354 -0.02798 -0.06171 0.00000 -0.06171 2.00183 A3 2.11167 0.01389 0.03454 0.00000 0.03454 2.14621 A4 2.05441 -0.04430 -0.07997 0.00000 -0.07997 1.97444 A5 2.07622 -0.01508 -0.03636 0.00000 -0.03636 2.03986 A6 2.09098 -0.00388 -0.00683 0.00000 -0.00683 2.08416 A7 2.11599 0.01895 0.04318 0.00000 0.04318 2.15917 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.086599 0.000002 NO RMS Force 0.035191 0.000001 NO Maximum Displacement 0.179669 0.000006 NO RMS Displacement 0.094045 0.000004 NO Predicted change in Energy=-2.389156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077598 0.000000 0.086614 2 8 0 -0.022361 -0.000000 1.500905 3 7 0 1.247038 -0.000000 2.152440 4 1 0 1.241768 -0.000000 3.178148 5 1 0 2.105883 -0.000000 1.585772 6 8 0 1.158167 0.000000 -0.495018 7 1 0 -0.876079 0.000000 -0.436361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417819 0.000000 3 N 2.373863 1.426840 0.000000 4 H 3.303464 2.100278 1.025722 0.000000 5 H 2.522184 2.129935 1.028944 1.811728 0.000000 6 O 1.227162 2.318912 2.648949 3.674117 2.286449 7 H 1.087660 2.117035 3.348062 4.189267 3.602932 6 7 6 O 0.000000 7 H 2.035092 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.964937 -0.120455 -0.000000 2 8 0 0.000000 0.918346 -0.000000 3 7 0 1.342807 0.435912 0.000000 4 1 0 2.088529 1.140188 -0.000000 5 1 0 1.515312 -0.578469 0.000000 6 8 0 -0.651954 -1.307033 0.000000 7 1 0 -1.998229 0.219120 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2375139 6.8039658 5.0920051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6462429254 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.77D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999954 0.000000 0.000000 0.009540 Ang= 1.09 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.114988736 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058200466 0.000000000 0.020755791 2 8 0.008585155 0.000000000 -0.034415108 3 7 0.013951755 0.000000000 0.000856859 4 1 -0.011661246 0.000000000 -0.023352044 5 1 -0.023200991 -0.000000000 0.003865268 6 8 -0.038152241 -0.000000000 0.020676683 7 1 -0.007722898 -0.000000000 0.011612550 ------------------------------------------------------------------- Cartesian Forces: Max 0.058200466 RMS 0.020217542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052044530 RMS 0.019710390 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29218 R2 -0.02624 0.73768 R3 0.00310 0.00586 0.34865 R4 -0.01087 -0.00020 0.00329 0.34794 R5 -0.01064 -0.00163 0.00286 0.00122 0.37270 R6 -0.01009 -0.00187 0.00263 0.00093 0.00020 A1 0.00764 0.00734 -0.00050 0.00331 0.00313 A2 -0.00670 -0.00346 0.00119 -0.00088 -0.00109 A3 0.00537 0.00458 -0.00050 0.00193 0.00188 A4 0.01001 0.03157 0.00487 0.01920 0.01622 A5 -0.00244 0.00042 0.00086 0.00082 0.00053 A6 -0.00468 -0.00682 -0.00028 -0.00360 -0.00320 A7 0.00712 0.00640 -0.00058 0.00278 0.00267 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 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.37233 A1 0.00294 0.24823 A2 -0.00109 0.00178 0.15892 A3 0.00178 -0.00129 0.00116 0.15909 A4 0.01480 -0.00064 0.00587 -0.00147 0.28834 A5 0.00044 0.00078 -0.00012 0.00044 0.00515 A6 -0.00296 0.00091 -0.00147 0.00077 -0.00377 A7 0.00252 -0.00168 0.00159 -0.00120 -0.00138 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 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.16027 A6 -0.00091 0.15997 A7 0.00064 0.00094 0.15841 D1 -0.00000 0.00000 0.00000 0.00369 D2 -0.00000 0.00000 0.00000 0.00000 0.00369 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D5 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 -0.00000 0.00237 D5 -0.00000 0.00000 0.00237 D6 0.00000 -0.00000 -0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.188 exceeds DXMaxT= 0.168 but not scaled. Quartic linear search produced a step of 0.94214. Iteration 1 RMS(Cart)= 0.08826074 RMS(Int)= 0.00111092 Iteration 2 RMS(Cart)= 0.00110027 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67929 -0.05204 -0.09754 0.00000 -0.09754 2.58175 R2 2.31900 -0.04340 -0.05678 0.00000 -0.05678 2.26222 R3 2.05538 0.00119 -0.00278 0.00000 -0.00278 2.05260 R4 2.69634 -0.02711 -0.06310 0.00000 -0.06310 2.63324 R5 1.93833 -0.02329 -0.05255 0.00000 -0.05255 1.88578 R6 1.94442 -0.02149 -0.04873 0.00000 -0.04873 1.89569 A1 2.13515 0.00933 0.02559 0.00000 0.02559 2.16074 A2 2.00183 -0.01895 -0.05814 0.00000 -0.05814 1.94370 A3 2.14621 0.00962 0.03254 0.00000 0.03254 2.17875 A4 1.97444 -0.01468 -0.07534 0.00000 -0.07534 1.89909 A5 2.03986 -0.00903 -0.03425 0.00000 -0.03425 2.00561 A6 2.08416 -0.00477 -0.00643 0.00000 -0.00643 2.07772 A7 2.15917 0.01380 0.04068 0.00000 0.04068 2.19985 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.052045 0.000002 NO RMS Force 0.019710 0.000001 NO Maximum Displacement 0.169657 0.000006 NO RMS Displacement 0.087868 0.000004 NO Predicted change in Energy=-9.546159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124974 -0.000000 0.141405 2 8 0 -0.032790 -0.000000 1.498467 3 7 0 1.225534 -0.000000 2.097070 4 1 0 1.216332 -0.000000 3.094938 5 1 0 2.042077 0.000000 1.514333 6 8 0 1.189992 0.000000 -0.405239 7 1 0 -0.834104 -0.000000 -0.368474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366201 0.000000 3 N 2.244071 1.393450 0.000000 4 H 3.148717 2.027073 0.997911 0.000000 5 H 2.358010 2.074928 1.003158 1.783303 0.000000 6 O 1.197115 2.262586 2.502561 3.500276 2.100191 7 H 1.086190 2.031643 3.212634 4.024862 3.437642 6 7 6 O 0.000000 7 H 2.024430 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.913924 -0.096729 -0.000000 2 8 0 0.000000 0.918776 0.000000 3 7 0 1.280996 0.370366 0.000000 4 1 0 2.023626 1.036946 0.000000 5 1 0 1.383565 -0.627534 0.000000 6 8 0 -0.620012 -1.257202 -0.000000 7 1 0 -1.930524 0.285806 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5825603 7.5717690 5.5354326 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7372277015 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.19D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999965 0.000000 0.000000 0.008364 Ang= 0.96 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.122810979 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003980880 -0.000000000 0.013159576 2 8 0.007207395 0.000000000 -0.023999876 3 7 0.008983649 -0.000000000 0.017127411 4 1 -0.005991428 0.000000000 0.000584199 5 1 -0.004306288 0.000000000 -0.005365789 6 8 0.005260531 0.000000000 -0.004895600 7 1 -0.007172979 0.000000000 0.003390079 ------------------------------------------------------------------- Cartesian Forces: Max 0.023999876 RMS 0.008133339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029111238 RMS 0.008431130 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33930 R2 0.01293 0.75378 R3 0.00647 0.00797 0.34886 R4 0.02033 0.02108 0.00532 0.36728 R5 0.00778 0.00568 0.00384 0.01115 0.37601 R6 0.00443 0.00175 0.00331 0.00816 0.00177 A1 0.01231 0.01693 0.00007 0.00801 0.00772 A2 -0.00299 -0.00576 0.00123 0.00005 -0.00226 A3 -0.00302 -0.00271 -0.00111 -0.00371 -0.00156 A4 0.06071 0.07277 0.00845 0.05251 0.03559 A5 -0.00002 -0.00118 0.00088 0.00140 -0.00028 A6 -0.00320 -0.00426 -0.00012 -0.00225 -0.00198 A7 0.00322 0.00545 -0.00076 0.00084 0.00226 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 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.37247 A1 0.00730 0.24672 A2 -0.00271 0.00401 0.15745 A3 -0.00097 -0.00201 0.00039 0.16057 A4 0.02994 0.00472 0.00956 -0.01051 0.34284 A5 -0.00067 0.00228 -0.00112 -0.00006 0.00755 A6 -0.00182 0.00059 -0.00091 0.00053 -0.00210 A7 0.00249 -0.00287 0.00203 -0.00046 -0.00545 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 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15960 A6 -0.00055 0.15991 A7 0.00095 0.00064 0.15842 D1 -0.00000 0.00000 0.00000 0.00369 D2 0.00000 -0.00000 -0.00000 -0.00000 0.00369 D3 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 0.00000 0.00000 -0.00000 D5 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 -0.00000 0.00237 D5 0.00000 -0.00000 0.00237 D6 0.00000 -0.00000 0.00000 0.00230 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00369 0.02513 0.15305 Eigenvalues --- 0.16000 0.16021 0.21407 0.26668 0.33449 Eigenvalues --- 0.34765 0.36168 0.37220 0.45169 0.77164 RFO step: Lambda=-5.30697174D-03 EMin= 2.31964753D-03 Quartic linear search produced a step of -0.01872. Iteration 1 RMS(Cart)= 0.08228874 RMS(Int)= 0.00346540 Iteration 2 RMS(Cart)= 0.00436543 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.38D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58175 -0.01226 0.00183 -0.05733 -0.05550 2.52625 R2 2.26222 0.00692 0.00106 -0.00238 -0.00132 2.26090 R3 2.05260 0.00474 0.00005 0.01270 0.01275 2.06536 R4 2.63324 0.00412 0.00118 -0.00149 -0.00031 2.63293 R5 1.88578 0.00064 0.00098 -0.00908 -0.00810 1.87768 R6 1.89569 -0.00039 0.00091 -0.01096 -0.01004 1.88565 A1 2.16074 0.00730 -0.00048 0.03718 0.03670 2.19744 A2 1.94370 -0.01018 0.00109 -0.06725 -0.06616 1.87753 A3 2.17875 0.00288 -0.00061 0.03008 0.02947 2.20822 A4 1.89909 0.02911 0.00141 0.09679 0.09820 1.99730 A5 2.00561 -0.00319 0.00064 -0.02620 -0.02556 1.98005 A6 2.07772 -0.00492 0.00012 -0.03089 -0.03077 2.04695 A7 2.19985 0.00810 -0.00076 0.05709 0.05633 2.25618 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.029111 0.000002 NO RMS Force 0.008431 0.000001 NO Maximum Displacement 0.187835 0.000006 NO RMS Displacement 0.081619 0.000004 NO Predicted change in Energy=-2.711541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139553 0.000000 0.114843 2 8 0 0.029540 0.000000 1.447141 3 7 0 1.246279 -0.000000 2.125959 4 1 0 1.147442 -0.000000 3.114658 5 1 0 2.077779 -0.000000 1.574327 6 8 0 1.163103 0.000000 -0.504637 7 1 0 -0.871681 0.000000 -0.299792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.336832 0.000000 3 N 2.295524 1.393286 0.000000 4 H 3.164605 2.007564 0.993626 0.000000 5 H 2.426276 2.052184 0.997843 1.799485 0.000000 6 O 1.196416 2.257079 2.631911 3.619328 2.271282 7 H 1.092939 1.965700 3.220252 3.966777 3.494515 6 7 6 O 0.000000 7 H 2.045069 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.907587 -0.111879 -0.000000 2 8 0 0.000000 0.869653 0.000000 3 7 0 1.322656 0.431671 0.000000 4 1 0 1.984554 1.172741 0.000000 5 1 0 1.478068 -0.553995 0.000000 6 8 0 -0.672381 -1.284948 -0.000000 7 1 0 -1.896640 0.353191 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9643550 7.0748929 5.3512219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2619101309 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.16D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000000 -0.000000 -0.004571 Ang= -0.52 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.124973728 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006897716 -0.000000000 0.003559197 2 8 -0.003059115 -0.000000000 0.001355594 3 7 0.001514157 0.000000000 -0.000677581 4 1 -0.001962426 -0.000000000 0.003914854 5 1 0.003329561 0.000000000 -0.004266631 6 8 0.008966026 0.000000000 -0.002715593 7 1 -0.001890488 0.000000000 -0.001169841 ------------------------------------------------------------------- Cartesian Forces: Max 0.008966026 RMS 0.003202438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009076050 RMS 0.003266443 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.16D-03 DEPred=-2.71D-03 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.8284D-01 4.6881D-01 Trust test= 7.98D-01 RLast= 1.56D-01 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31934 R2 0.03697 0.78876 R3 0.01664 0.01029 0.34697 R4 0.01991 0.03013 0.00725 0.36765 R5 0.01670 0.02471 0.00613 0.01554 0.38583 R6 0.01799 0.02488 0.00556 0.01427 0.01392 A1 0.00583 -0.00350 -0.00344 0.00272 -0.00214 A2 0.00281 0.01883 0.00585 0.00571 0.00948 A3 0.01117 -0.00078 -0.00391 -0.00071 0.00090 A4 0.03539 0.02651 0.00238 0.03703 0.01255 A5 -0.00672 0.00181 0.00314 0.00082 0.00030 A6 -0.01038 -0.00233 0.00207 -0.00306 -0.00196 A7 0.01710 0.00052 -0.00521 0.00224 0.00166 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 D5 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.38720 A1 -0.00471 0.25461 A2 0.01188 -0.00569 0.16912 A3 0.00101 -0.00546 0.00536 0.15616 A4 0.00317 0.02187 -0.01293 -0.01442 0.37433 A5 0.00058 0.00271 -0.00205 0.00306 0.00669 A6 -0.00126 0.00164 -0.00254 0.00357 -0.00169 A7 0.00068 -0.00435 0.00460 -0.00664 -0.00500 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 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15778 A6 -0.00247 0.15796 A7 0.00469 0.00451 0.15080 D1 0.00000 0.00000 -0.00000 0.00369 D2 0.00000 0.00000 -0.00000 0.00000 0.00369 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 -0.00000 0.00000 -0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.03345 D4 -0.00000 0.00237 D5 0.00000 -0.00000 0.00237 D6 0.00000 -0.00000 0.00000 0.00230 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00369 0.02565 0.13685 Eigenvalues --- 0.16006 0.16196 0.22582 0.29978 0.33718 Eigenvalues --- 0.34795 0.37137 0.38856 0.43628 0.80124 RFO step: Lambda=-3.34599649D-04 EMin= 2.31803789D-03 Quartic linear search produced a step of -0.13991. Iteration 1 RMS(Cart)= 0.01852261 RMS(Int)= 0.00013844 Iteration 2 RMS(Cart)= 0.00025091 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52625 0.00034 0.00776 -0.00825 -0.00048 2.52576 R2 2.26090 0.00908 0.00018 0.01075 0.01094 2.27184 R3 2.06536 0.00219 -0.00178 0.00742 0.00564 2.07099 R4 2.63293 0.00202 0.00004 0.00528 0.00533 2.63826 R5 1.87768 0.00409 0.00113 0.00834 0.00948 1.88716 R6 1.88565 0.00513 0.00141 0.01032 0.01173 1.89738 A1 2.19744 -0.00375 -0.00513 -0.00833 -0.01346 2.18398 A2 1.87753 0.00225 0.00926 -0.00174 0.00752 1.88505 A3 2.20822 0.00150 -0.00412 0.01006 0.00594 2.21416 A4 1.99730 -0.00637 -0.01374 -0.00424 -0.01798 1.97932 A5 1.98005 -0.00088 0.00358 -0.00849 -0.00491 1.97513 A6 2.04695 -0.00118 0.00431 -0.01130 -0.00699 2.03996 A7 2.25618 0.00206 -0.00788 0.01978 0.01190 2.26809 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009076 0.000002 NO RMS Force 0.003266 0.000001 NO Maximum Displacement 0.047790 0.000006 NO RMS Displacement 0.018715 0.000004 NO Predicted change in Energy=-2.222277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137276 0.000000 0.122284 2 8 0 0.018382 -0.000000 1.453561 3 7 0 1.245189 -0.000000 2.119938 4 1 0 1.152197 -0.000000 3.114240 5 1 0 2.071570 -0.000000 1.549669 6 8 0 1.178110 0.000000 -0.479348 7 1 0 -0.870709 0.000000 -0.307845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.336576 0.000000 3 N 2.284314 1.396106 0.000000 4 H 3.159409 2.010818 0.998641 0.000000 5 H 2.403939 2.055437 1.004048 1.814698 0.000000 6 O 1.202205 2.254131 2.600151 3.593681 2.217021 7 H 1.095921 1.973077 3.220427 3.975275 3.479564 6 7 6 O 0.000000 7 H 2.055984 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.909947 -0.101244 0.000000 2 8 0 0.000000 0.877751 -0.000000 3 7 0 1.316027 0.411719 -0.000000 4 1 0 1.992842 1.146025 -0.000000 5 1 0 1.445019 -0.584009 -0.000000 6 8 0 -0.660797 -1.277349 0.000000 7 1 0 -1.903988 0.360195 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5012716 7.2101333 5.3994932 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.3153597179 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.18D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000000 -0.000000 0.002674 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.125217548 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000987582 -0.000000000 0.000053207 2 8 -0.000814974 -0.000000000 0.000376981 3 7 0.002974509 -0.000000000 0.002047276 4 1 -0.000857790 0.000000000 -0.000791489 5 1 -0.001161132 0.000000000 -0.000703497 6 8 0.000390043 0.000000000 -0.000410156 7 1 0.000456926 0.000000000 -0.000572323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974509 RMS 0.000948321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001366607 RMS 0.000632896 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.44D-04 DEPred=-2.22D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 4.7568D-01 1.0472D-01 Trust test= 1.10D+00 RLast= 3.49D-02 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34049 R2 0.02136 0.78711 R3 0.00708 0.01613 0.35153 R4 0.02789 0.01092 0.00078 0.36457 R5 0.00490 0.04447 0.01527 0.00927 0.40531 R6 0.00304 0.04167 0.01497 0.00477 0.03422 A1 0.01094 0.00285 -0.00398 0.01027 -0.00677 A2 0.00380 0.00308 0.00181 0.00161 0.00372 A3 -0.00421 0.01604 0.00469 -0.00630 0.01381 A4 0.05694 0.04091 -0.00046 0.05438 0.00835 A5 -0.00308 0.00910 0.00385 0.00547 0.00138 A6 -0.01076 0.01680 0.00679 0.00274 0.00480 A7 0.01384 -0.02590 -0.01064 -0.00821 -0.00617 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 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.40786 A1 -0.00720 0.24746 A2 0.00410 0.00082 0.16536 A3 0.01632 -0.01159 0.00320 0.16803 A4 0.00116 0.00830 -0.00194 -0.03012 0.36107 A5 0.00239 -0.00083 0.00032 0.00083 0.00409 A6 0.00772 -0.00624 0.00095 0.00497 -0.01199 A7 -0.01010 0.00707 -0.00128 -0.00581 0.00789 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 D5 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 0.00000 0.00000 -0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15677 A6 -0.00524 0.15355 A7 0.00847 0.01169 0.13984 D1 0.00000 0.00000 -0.00000 0.00369 D2 0.00000 0.00000 -0.00000 0.00000 0.00369 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.03345 D4 -0.00000 0.00237 D5 0.00000 -0.00000 0.00237 D6 0.00000 -0.00000 0.00000 0.00230 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00369 0.02567 0.12338 Eigenvalues --- 0.16000 0.16048 0.22458 0.28932 0.32797 Eigenvalues --- 0.34794 0.37194 0.43735 0.45085 0.80656 RFO step: Lambda=-3.73195076D-05 EMin= 2.31768889D-03 Quartic linear search produced a step of 0.09079. Iteration 1 RMS(Cart)= 0.00495338 RMS(Int)= 0.00002365 Iteration 2 RMS(Cart)= 0.00002122 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52576 0.00091 -0.00004 0.00213 0.00209 2.52785 R2 2.27184 0.00054 0.00099 0.00050 0.00150 2.27334 R3 2.07099 -0.00020 0.00051 -0.00057 -0.00006 2.07093 R4 2.63826 0.00110 0.00048 0.00318 0.00366 2.64192 R5 1.88716 -0.00071 0.00086 -0.00243 -0.00157 1.88558 R6 1.89738 -0.00056 0.00106 -0.00202 -0.00095 1.89642 A1 2.18398 -0.00024 -0.00122 -0.00063 -0.00185 2.18212 A2 1.88505 0.00085 0.00068 0.00464 0.00532 1.89037 A3 2.21416 -0.00061 0.00054 -0.00401 -0.00347 2.21069 A4 1.97932 -0.00053 -0.00163 -0.00150 -0.00313 1.97618 A5 1.97513 -0.00038 -0.00045 -0.00289 -0.00334 1.97180 A6 2.03996 -0.00098 -0.00063 -0.00693 -0.00756 2.03240 A7 2.26809 0.00137 0.00108 0.00982 0.01090 2.27899 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001367 0.000002 NO RMS Force 0.000633 0.000001 NO Maximum Displacement 0.013019 0.000006 NO RMS Displacement 0.004955 0.000004 NO Predicted change in Energy=-2.043279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136736 0.000000 0.124399 2 8 0 0.016822 -0.000000 1.456693 3 7 0 1.246955 -0.000000 2.120995 4 1 0 1.153149 -0.000000 3.114384 5 1 0 2.067180 -0.000000 1.542780 6 8 0 1.179785 0.000000 -0.474978 7 1 0 -0.868612 0.000000 -0.311771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337680 0.000000 3 N 2.284509 1.398043 0.000000 4 H 3.158022 2.009770 0.997808 0.000000 5 H 2.395500 2.052165 1.003545 1.818074 0.000000 6 O 1.202997 2.254736 2.596842 3.589461 2.204273 7 H 1.095888 1.977741 3.223969 3.978198 3.472497 6 7 6 O 0.000000 7 H 2.054889 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.910589 -0.100150 0.000000 2 8 0 0.000000 0.879756 -0.000000 3 7 0 1.316438 0.409100 -0.000000 4 1 0 1.992455 1.143009 -0.000000 5 1 0 1.434826 -0.587437 0.000000 6 8 0 -0.658965 -1.276537 0.000000 7 1 0 -1.907092 0.355868 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4294356 7.2227137 5.4019919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2873880679 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.21D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000232 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.125242189 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209972 0.000000000 0.000149505 2 8 -0.000394810 0.000000000 -0.000441160 3 7 0.000972298 0.000000000 0.000489127 4 1 -0.000379333 -0.000000000 -0.000011405 5 1 -0.000232314 0.000000000 -0.000286515 6 8 -0.000516445 -0.000000000 0.000092061 7 1 0.000340632 0.000000000 0.000008388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972298 RMS 0.000328990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494067 RMS 0.000228182 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.46D-05 DEPred=-2.04D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 4.7568D-01 4.8757D-02 Trust test= 1.21D+00 RLast= 1.63D-02 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35385 R2 0.03964 0.83096 R3 0.01421 0.03288 0.35575 R4 0.02803 0.01210 0.00665 0.34963 R5 -0.00577 0.03176 0.01175 0.00919 0.40459 R6 -0.00425 0.03624 0.01421 0.00436 0.03239 A1 0.00117 -0.01450 -0.00992 0.00913 -0.00212 A2 0.00930 0.01510 0.00910 -0.00532 -0.00088 A3 -0.00683 0.01916 0.00447 -0.00075 0.01290 A4 0.05007 0.02382 -0.00884 0.05999 0.01156 A5 -0.00164 0.00941 0.00165 0.01259 -0.00151 A6 -0.01672 0.00433 -0.00087 0.01259 0.00395 A7 0.01836 -0.01374 -0.00078 -0.02519 -0.00244 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 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.40595 A1 -0.00528 0.25474 A2 0.00139 -0.00497 0.16528 A3 0.01635 -0.01190 0.00583 0.16754 A4 0.00185 0.01553 -0.00424 -0.03388 0.36676 A5 0.00010 -0.00155 0.00389 -0.00311 0.00087 A6 0.00582 -0.00188 0.00202 -0.00091 -0.01211 A7 -0.00592 0.00343 -0.00591 0.00402 0.01124 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 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 0.00000 -0.00000 -0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15333 A6 -0.01128 0.14742 A7 0.01794 0.02386 0.11820 D1 -0.00000 -0.00000 0.00000 0.00369 D2 -0.00000 -0.00000 0.00000 0.00000 0.00369 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 -0.00000 0.00237 D5 0.00000 0.00000 0.00237 D6 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00232 0.00237 0.00369 0.02562 0.08686 Eigenvalues --- 0.15826 0.16214 0.22904 0.29451 0.32626 Eigenvalues --- 0.35840 0.37333 0.43768 0.45263 0.84639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-6.06550684D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41389 -0.41389 Iteration 1 RMS(Cart)= 0.00152716 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52785 -0.00025 0.00086 -0.00207 -0.00120 2.52664 R2 2.27334 -0.00049 0.00062 -0.00098 -0.00036 2.27297 R3 2.07093 -0.00032 -0.00003 -0.00082 -0.00084 2.07009 R4 2.64192 0.00041 0.00152 0.00049 0.00200 2.64392 R5 1.88558 0.00002 -0.00065 0.00081 0.00016 1.88575 R6 1.89642 -0.00002 -0.00039 0.00054 0.00015 1.89657 A1 2.18212 0.00018 -0.00077 0.00132 0.00056 2.18268 A2 1.89037 0.00004 0.00220 -0.00125 0.00095 1.89133 A3 2.21069 -0.00022 -0.00144 -0.00007 -0.00151 2.20918 A4 1.97618 0.00000 -0.00130 0.00071 -0.00058 1.97560 A5 1.97180 -0.00024 -0.00138 -0.00128 -0.00266 1.96913 A6 2.03240 -0.00023 -0.00313 0.00008 -0.00305 2.02935 A7 2.27899 0.00047 0.00451 0.00120 0.00572 2.28470 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000494 0.000002 NO RMS Force 0.000228 0.000001 NO Maximum Displacement 0.004638 0.000006 NO RMS Displacement 0.001527 0.000004 NO Predicted change in Energy=-3.032878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136914 0.000000 0.125342 2 8 0 0.016731 -0.000000 1.456973 3 7 0 1.248021 -0.000000 2.121363 4 1 0 1.151896 -0.000000 3.114616 5 1 0 2.066347 0.000000 1.540325 6 8 0 1.179609 0.000000 -0.474265 7 1 0 -0.867503 -0.000000 -0.311855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337043 0.000000 3 N 2.284438 1.399103 0.000000 4 H 3.156888 2.009074 0.997894 0.000000 5 H 2.392674 2.051310 1.003624 1.820607 0.000000 6 O 1.202806 2.254321 2.596529 3.588988 2.201108 7 H 1.095443 1.977529 3.224282 3.977270 3.469589 6 7 6 O 0.000000 7 H 2.053545 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.910237 -0.099516 0.000000 2 8 0 0.000000 0.879847 -0.000000 3 7 0 1.317122 0.407958 -0.000000 4 1 0 1.991728 1.143279 -0.000000 5 1 0 1.431814 -0.589091 -0.000000 6 8 0 -0.659405 -1.275878 0.000000 7 1 0 -1.906732 0.355448 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4238255 7.2256877 5.4032985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2964014742 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.21D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000246 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.125245135 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012464 0.000000000 -0.000082836 2 8 -0.000055772 -0.000000000 0.000088443 3 7 0.000089398 0.000000000 0.000070423 4 1 0.000005412 0.000000000 -0.000086811 5 1 -0.000046744 -0.000000000 0.000061573 6 8 -0.000009103 0.000000000 -0.000041739 7 1 0.000004344 0.000000000 -0.000009053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089398 RMS 0.000046990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133044 RMS 0.000050848 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.95D-06 DEPred=-3.03D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-03 DXNew= 4.7568D-01 2.3096D-02 Trust test= 9.71D-01 RLast= 7.70D-03 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35836 R2 0.03754 0.80205 R3 0.01580 0.02242 0.35327 R4 0.02228 0.01411 0.00704 0.34425 R5 -0.00661 0.02688 0.00352 0.02109 0.41661 R6 -0.00534 0.02792 0.00555 0.01485 0.04232 A1 0.00514 0.00045 -0.00277 0.00379 -0.00063 A2 0.00525 0.00930 0.00648 -0.00604 0.00309 A3 -0.00398 0.01441 0.00252 0.00206 0.00848 A4 0.05651 0.04055 -0.00004 0.05460 0.00927 A5 0.00179 0.00831 0.00075 0.01599 -0.00465 A6 -0.00797 0.00955 0.00013 0.01599 0.00267 A7 0.00618 -0.01786 -0.00089 -0.03199 0.00198 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 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 D6 0.00000 0.00000 0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.41351 A1 -0.00220 0.24885 A2 0.00404 -0.00447 0.16409 A3 0.01169 -0.00749 0.00524 0.16548 A4 0.00211 0.01207 -0.00394 -0.02784 0.36476 A5 -0.00264 0.00169 0.00429 -0.00415 0.00348 A6 0.00538 0.00017 0.00313 -0.00097 -0.00927 A7 -0.00274 -0.00186 -0.00742 0.00512 0.00579 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 D5 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15184 A6 -0.01123 0.15013 A7 0.01939 0.02110 0.11951 D1 0.00000 0.00000 -0.00000 0.00369 D2 0.00000 -0.00000 -0.00000 0.00000 0.00369 D3 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 0.00000 0.00237 D5 0.00000 0.00000 0.00237 D6 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00232 0.00237 0.00369 0.02561 0.08871 Eigenvalues --- 0.15910 0.16246 0.22550 0.29326 0.32698 Eigenvalues --- 0.35475 0.37313 0.44185 0.46129 0.81734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.26186137D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96425 0.04495 -0.00920 Iteration 1 RMS(Cart)= 0.00033552 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52664 0.00013 0.00006 0.00027 0.00033 2.52697 R2 2.27297 0.00001 0.00003 -0.00003 -0.00000 2.27297 R3 2.07009 -0.00000 0.00003 -0.00004 -0.00001 2.07008 R4 2.64392 0.00006 -0.00004 0.00017 0.00013 2.64406 R5 1.88575 -0.00009 -0.00002 -0.00017 -0.00019 1.88555 R6 1.89657 -0.00007 -0.00001 -0.00014 -0.00016 1.89642 A1 2.18268 0.00006 -0.00004 0.00025 0.00021 2.18289 A2 1.89133 -0.00002 0.00001 -0.00010 -0.00008 1.89125 A3 2.20918 -0.00004 0.00002 -0.00015 -0.00013 2.20904 A4 1.97560 0.00009 -0.00001 0.00018 0.00017 1.97577 A5 1.96913 -0.00002 0.00006 -0.00018 -0.00011 1.96902 A6 2.02935 0.00003 0.00004 0.00019 0.00023 2.02958 A7 2.28470 -0.00001 -0.00010 -0.00001 -0.00012 2.28458 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000133 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.000912 0.000006 NO RMS Displacement 0.000336 0.000004 NO Predicted change in Energy=-6.307545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136894 0.000000 0.125177 2 8 0 0.016817 -0.000000 1.456992 3 7 0 1.248120 -0.000000 2.121509 4 1 0 1.151816 -0.000000 3.114641 5 1 0 2.066557 0.000000 1.540771 6 8 0 1.179405 0.000000 -0.474747 7 1 0 -0.867594 -0.000000 -0.311844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337217 0.000000 3 N 2.284768 1.399174 0.000000 4 H 3.157050 2.008986 0.997791 0.000000 5 H 2.393221 2.051451 1.003541 1.820389 0.000000 6 O 1.202805 2.254601 2.597165 3.589495 2.202124 7 H 1.095437 1.977616 3.224508 3.977288 3.470075 6 7 6 O 0.000000 7 H 2.053471 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.910275 -0.099711 -0.000000 2 8 0 0.000000 0.879855 -0.000000 3 7 0 1.317307 0.408270 0.000000 4 1 0 1.991577 1.143760 0.000000 5 1 0 1.432470 -0.588641 0.000000 6 8 0 -0.659598 -1.276104 0.000000 7 1 0 -1.906765 0.355250 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4264205 7.2226047 5.4017393 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2859550295 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.21D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000049 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.125245193 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023435 0.000000000 -0.000006854 2 8 0.000000214 0.000000000 -0.000025298 3 7 0.000005346 0.000000000 -0.000014796 4 1 0.000000273 -0.000000000 0.000011824 5 1 -0.000000568 -0.000000000 0.000004832 6 8 -0.000024168 -0.000000000 0.000027413 7 1 -0.000004533 -0.000000000 0.000002879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027413 RMS 0.000011976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035031 RMS 0.000011194 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.77D-08 DEPred=-6.31D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 6.06D-04 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40035 R2 0.08182 0.81932 R3 0.01352 0.02228 0.35435 R4 0.02246 0.03169 0.00653 0.33449 R5 -0.03003 -0.00241 0.00505 0.02286 0.42724 R6 -0.01021 0.00833 0.00662 0.02283 0.04164 A1 0.02194 0.02057 -0.00427 0.00324 -0.00826 A2 -0.00078 0.00694 0.00840 -0.00779 0.00535 A3 -0.02433 0.00223 0.00522 -0.00176 0.02047 A4 0.06717 0.05953 -0.00418 0.04809 0.00662 A5 -0.00148 0.00113 0.00077 0.01735 -0.00367 A6 -0.00927 0.01522 0.00005 0.01254 0.00450 A7 0.01075 -0.01635 -0.00081 -0.02989 -0.00083 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 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.40631 A1 -0.00187 0.25496 A2 0.00464 -0.00780 0.16511 A3 0.01735 -0.01709 0.00887 0.17589 A4 0.00718 0.01639 -0.00683 -0.03846 0.36644 A5 -0.00431 0.00069 0.00494 -0.00228 0.00483 A6 0.00909 -0.00061 0.00231 -0.00185 -0.01232 A7 -0.00478 -0.00008 -0.00725 0.00413 0.00749 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 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15211 A6 -0.01082 0.14914 A7 0.01871 0.02168 0.11961 D1 0.00000 -0.00000 -0.00000 0.00369 D2 0.00000 -0.00000 -0.00000 0.00000 0.00369 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 0.00000 0.00237 D5 0.00000 0.00000 0.00237 D6 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00232 0.00237 0.00369 0.02561 0.08930 Eigenvalues --- 0.15968 0.16041 0.23538 0.29525 0.32584 Eigenvalues --- 0.35711 0.37407 0.44767 0.48077 0.85187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-3.94827318D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92450 0.07590 -0.00426 0.00386 Iteration 1 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52697 -0.00002 -0.00003 -0.00001 -0.00005 2.52693 R2 2.27297 -0.00004 -0.00001 -0.00003 -0.00004 2.27293 R3 2.07008 0.00000 0.00000 0.00001 0.00001 2.07009 R4 2.64406 0.00001 -0.00002 0.00004 0.00002 2.64408 R5 1.88555 0.00001 0.00002 -0.00000 0.00002 1.88557 R6 1.89642 -0.00000 0.00002 -0.00003 -0.00001 1.89640 A1 2.18289 -0.00001 -0.00001 -0.00004 -0.00005 2.18284 A2 1.89125 0.00000 -0.00001 0.00001 -0.00000 1.89124 A3 2.20904 0.00001 0.00002 0.00003 0.00005 2.20910 A4 1.97577 -0.00000 -0.00000 0.00001 0.00001 1.97578 A5 1.96902 0.00000 0.00002 -0.00001 0.00001 1.96903 A6 2.02958 0.00000 0.00001 0.00002 0.00003 2.02961 A7 2.28458 -0.00000 -0.00003 -0.00000 -0.00003 2.28455 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.217551D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136885 0.000000 0.125170 2 8 0 0.016817 -0.000000 1.456960 3 7 0 1.248124 -0.000000 2.121492 4 1 0 1.151821 -0.000000 3.114635 5 1 0 2.066575 -0.000000 1.540785 6 8 0 1.179405 0.000000 -0.474698 7 1 0 -0.867612 0.000000 -0.311844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337191 0.000000 3 N 2.284765 1.399185 0.000000 4 H 3.157054 2.009009 0.997801 0.000000 5 H 2.393255 2.051470 1.003534 1.820378 0.000000 6 O 1.202784 2.254532 2.597099 3.589439 2.202100 7 H 1.095444 1.977596 3.224510 3.977294 3.470114 6 7 6 O 0.000000 7 H 2.053485 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.910287 -0.099686 -0.000000 2 8 0 0.000000 0.879833 0.000000 3 7 0 1.317308 0.408221 0.000000 4 1 0 1.991605 1.143701 0.000000 5 1 0 1.432478 -0.588682 0.000000 6 8 0 -0.659593 -1.276054 -0.000000 7 1 0 -1.906768 0.355313 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4262223 7.2229295 5.4019084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2872445076 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.21D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.125245194 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005307 -0.000000000 0.000000771 2 8 -0.000002793 -0.000000000 0.000005450 3 7 -0.000004632 0.000000000 -0.000002407 4 1 -0.000001880 -0.000000000 0.000001536 5 1 0.000002171 0.000000000 -0.000002112 6 8 0.000002190 0.000000000 -0.000003871 7 1 -0.000000363 -0.000000000 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005450 RMS 0.000002477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005101 RMS 0.000002509 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.55D-09 DEPred=-2.22D-09 R= 6.99D-01 Trust test= 6.99D-01 RLast= 1.11D-04 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40868 R2 0.09106 0.82748 R3 0.01520 0.02793 0.35373 R4 0.00627 0.00469 0.00574 0.35075 R5 -0.01958 0.01471 0.00173 0.02419 0.42105 R6 0.00461 0.03193 0.00554 0.01103 0.04120 A1 0.03425 0.04141 -0.00296 -0.01335 -0.00488 A2 -0.02377 -0.03542 0.01156 0.00720 0.01326 A3 -0.03434 -0.01070 0.00530 0.00784 0.01697 A4 0.05080 0.02307 -0.00169 0.06658 0.01514 A5 -0.00337 -0.00531 0.00127 0.02109 -0.00205 A6 -0.01137 0.01484 -0.00088 0.01410 0.00274 A7 0.01474 -0.00953 -0.00038 -0.03519 -0.00068 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 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.41624 A1 0.01118 0.26909 A2 -0.00595 -0.02619 0.17029 A3 0.00768 -0.02708 0.02084 0.18329 A4 -0.00175 0.00002 0.00205 -0.02672 0.37619 A5 -0.00591 -0.00199 0.00664 -0.00028 0.00645 A6 0.00715 -0.00285 0.00580 -0.00114 -0.00861 A7 -0.00124 0.00484 -0.01243 0.00142 0.00215 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 D5 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15238 A6 -0.01010 0.14903 A7 0.01772 0.02107 0.12121 D1 0.00000 -0.00000 0.00000 0.00369 D2 0.00000 -0.00000 -0.00000 0.00000 0.00369 D3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 0.00000 0.00237 D5 0.00000 0.00000 0.00237 D6 0.00000 0.00000 0.00000 0.00230 ITU= 0 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00232 0.00237 0.00369 0.02561 0.08937 Eigenvalues --- 0.15552 0.15993 0.25530 0.29084 0.35503 Eigenvalues --- 0.35791 0.39908 0.45627 0.47327 0.86093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-2.73381206D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31719710D-03 Quartic linear search produced a step of -0.19754. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.03D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52693 0.00000 0.00001 -0.00000 0.00001 2.52693 R2 2.27293 0.00000 0.00001 -0.00000 0.00000 2.27294 R3 2.07009 0.00000 -0.00000 0.00000 0.00000 2.07009 R4 2.64408 -0.00000 -0.00000 -0.00001 -0.00001 2.64407 R5 1.88557 0.00000 -0.00000 0.00001 0.00000 1.88557 R6 1.89640 0.00000 0.00000 0.00001 0.00001 1.89641 A1 2.18284 0.00001 0.00001 0.00001 0.00002 2.18287 A2 1.89124 -0.00000 0.00000 -0.00001 -0.00001 1.89123 A3 2.20910 -0.00000 -0.00001 0.00000 -0.00001 2.20909 A4 1.97578 -0.00000 -0.00000 -0.00001 -0.00001 1.97577 A5 1.96903 -0.00000 -0.00000 -0.00000 -0.00000 1.96902 A6 2.02961 -0.00000 -0.00001 -0.00000 -0.00001 2.02960 A7 2.28455 0.00000 0.00001 0.00001 0.00001 2.28456 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.436367D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136894 0.000000 0.125175 2 8 0 0.016814 -0.000000 1.456967 3 7 0 1.248120 -0.000000 2.121491 4 1 0 1.151816 -0.000000 3.114636 5 1 0 2.066567 -0.000000 1.540772 6 8 0 1.179409 0.000000 -0.474706 7 1 0 -0.867605 0.000000 -0.311835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337194 0.000000 3 N 2.284754 1.399180 0.000000 4 H 3.157046 2.009003 0.997803 0.000000 5 H 2.393230 2.051465 1.003538 1.820389 0.000000 6 O 1.202786 2.254548 2.597106 3.589447 2.202090 7 H 1.095444 1.977589 3.224495 3.977281 3.470089 6 7 6 O 0.000000 7 H 2.053484 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.910278 -0.099691 0.000000 2 8 0 0.000000 0.879840 0.000000 3 7 0 1.317303 0.408227 -0.000000 4 1 0 1.991599 1.143711 -0.000000 5 1 0 1.432463 -0.588681 -0.000000 6 8 0 -0.659594 -1.276063 -0.000000 7 1 0 -1.906758 0.355310 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4262893 7.2229015 5.4018970 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2871835751 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.21D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.125245194 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000362 0.000000000 -0.000002061 2 8 -0.000000254 0.000000000 -0.000001128 3 7 -0.000000045 -0.000000000 0.000000569 4 1 -0.000000206 0.000000000 -0.000000294 5 1 -0.000000076 -0.000000000 0.000001201 6 8 0.000000406 -0.000000000 0.000001857 7 1 -0.000000187 0.000000000 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001607 RMS 0.000000682 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.64D-10 DEPred=-1.44D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.56D-05 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40886 R2 0.09638 0.83129 R3 0.01189 0.02883 0.35236 R4 0.01363 0.00720 0.00517 0.36178 R5 -0.02804 0.01704 -0.00141 0.00378 0.42887 R6 -0.00411 0.03292 0.00279 0.00569 0.04721 A1 0.02736 0.04361 -0.00492 -0.01787 0.01054 A2 -0.00835 -0.03448 0.01532 0.02536 0.00260 A3 -0.03276 -0.01183 0.00612 0.01884 0.01052 A4 0.06289 0.02195 0.00152 0.07520 0.00222 A5 -0.00095 -0.00622 0.00219 0.02338 -0.00428 A6 -0.01121 0.01514 -0.00110 0.01238 0.00169 A7 0.01216 -0.00891 -0.00109 -0.03576 0.00259 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 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.41410 A1 0.00987 0.26677 A2 -0.00885 -0.03276 0.18230 A3 0.00182 -0.03830 0.02915 0.18711 A4 -0.00015 0.00174 0.00973 -0.01613 0.37494 A5 -0.00595 -0.00218 0.00787 0.00195 0.00660 A6 0.00853 -0.00111 0.00518 -0.00085 -0.01040 A7 -0.00258 0.00329 -0.01304 -0.00110 0.00380 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 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15243 A6 -0.01027 0.14854 A7 0.01784 0.02173 0.12043 D1 0.00000 -0.00000 0.00000 0.00369 D2 0.00000 -0.00000 0.00000 0.00000 0.00369 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 0.00000 0.00237 D5 0.00000 0.00000 0.00237 D6 0.00000 0.00000 0.00000 0.00230 ITU= 0 0 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00232 0.00237 0.00369 0.02561 0.08912 Eigenvalues --- 0.15394 0.15968 0.26380 0.28791 0.35232 Eigenvalues --- 0.37071 0.38945 0.46154 0.49040 0.86678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.50765637D-11. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31719672D-03 Quartic linear search produced a step of -0.13846. Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52693 -0.00000 -0.00000 0.00000 0.00000 2.52693 R2 2.27294 -0.00000 -0.00000 -0.00000 -0.00000 2.27293 R3 2.07009 0.00000 -0.00000 0.00000 0.00000 2.07009 R4 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R5 1.88557 -0.00000 -0.00000 -0.00000 -0.00000 1.88557 R6 1.89641 -0.00000 -0.00000 0.00000 -0.00000 1.89641 A1 2.18287 -0.00000 -0.00000 -0.00000 -0.00000 2.18286 A2 1.89123 0.00000 0.00000 -0.00001 -0.00000 1.89123 A3 2.20909 0.00000 0.00000 0.00001 0.00001 2.20910 A4 1.97577 0.00000 0.00000 -0.00000 0.00000 1.97577 A5 1.96902 0.00000 0.00000 0.00000 0.00000 1.96902 A6 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A7 2.28456 -0.00000 -0.00000 -0.00000 -0.00000 2.28456 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.465737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136894 0.000000 0.125173 2 8 0 0.016814 0.000000 1.456965 3 7 0 1.248120 -0.000000 2.121490 4 1 0 1.151816 -0.000000 3.114634 5 1 0 2.066569 -0.000000 1.540775 6 8 0 1.179410 0.000000 -0.474704 7 1 0 -0.867608 0.000000 -0.311834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337195 0.000000 3 N 2.284755 1.399181 0.000000 4 H 3.157047 2.009004 0.997803 0.000000 5 H 2.393235 2.051467 1.003538 1.820386 0.000000 6 O 1.202785 2.254545 2.597103 3.589444 2.202091 7 H 1.095445 1.977587 3.224495 3.977280 3.470094 6 7 6 O 0.000000 7 H 2.053487 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.910280 -0.099691 -0.000000 2 8 0 -0.000000 0.879840 -0.000000 3 7 0 1.317303 0.408225 0.000000 4 1 0 1.991600 1.143707 0.000000 5 1 0 1.432466 -0.588683 0.000000 6 8 0 -0.659594 -1.276062 0.000000 7 1 0 -1.906758 0.355316 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4262486 7.2229128 5.4019007 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2871924635 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.21D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.125245194 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000383 0.000000000 -0.000001044 2 8 0.000000013 0.000000000 -0.000000093 3 7 -0.000000225 -0.000000000 0.000000149 4 1 -0.000000626 0.000000000 0.000000180 5 1 -0.000000315 -0.000000000 0.000000758 6 8 0.000000367 -0.000000000 0.000000614 7 1 0.000000404 0.000000000 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001044 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000202 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 4.55D-12 DEPred=-1.47D-11 R=-3.10D-01 Trust test=-3.10D-01 RLast= 1.09D-05 DXMaxT set to 1.41D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.42816 R2 0.10958 0.80933 R3 0.00137 0.03936 0.34815 R4 -0.00336 0.01888 0.00091 0.35900 R5 -0.02435 0.00947 -0.00226 -0.00021 0.44544 R6 -0.00884 0.03242 0.00489 0.01039 0.04575 A1 0.05145 0.03371 -0.00228 -0.01798 0.01398 A2 0.00170 -0.04190 0.01980 0.03039 -0.00244 A3 -0.05915 0.01501 -0.00079 0.01486 0.00220 A4 0.06947 0.02107 0.00058 0.07290 0.00531 A5 -0.00302 -0.00504 0.00229 0.02401 -0.00457 A6 -0.02206 0.01603 -0.00058 0.01440 0.00086 A7 0.02508 -0.01099 -0.00171 -0.03842 0.00372 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 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.41434 A1 0.00145 0.26986 A2 -0.01210 -0.03655 0.18017 A3 0.00733 -0.03868 0.03800 0.17530 A4 -0.00157 0.00628 0.01010 -0.02081 0.37689 A5 -0.00558 -0.00316 0.00804 0.00217 0.00610 A6 0.01169 -0.00545 0.00454 0.00254 -0.01264 A7 -0.00611 0.00861 -0.01258 -0.00472 0.00655 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 D5 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.15249 A6 -0.00966 0.15166 A7 0.01717 0.01800 0.12483 D1 0.00000 -0.00000 -0.00000 0.00369 D2 0.00000 -0.00000 0.00000 0.00000 0.00369 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 D4 D5 D6 D3 0.03345 D4 0.00000 0.00237 D5 0.00000 0.00000 0.00237 D6 0.00000 0.00000 0.00000 0.00230 ITU= -1 0 0 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00232 0.00237 0.00369 0.02561 0.09117 Eigenvalues --- 0.12887 0.15967 0.26248 0.27757 0.34648 Eigenvalues --- 0.38067 0.42486 0.46416 0.50201 0.85407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.12589860D-12. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31719686D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52693 0.00000 0.00000 0.00000 0.00000 2.52693 R2 2.27293 -0.00000 0.00000 -0.00000 -0.00000 2.27293 R3 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R4 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R5 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 R6 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A1 2.18286 -0.00000 0.00000 -0.00000 -0.00000 2.18286 A2 1.89123 0.00000 0.00000 -0.00000 -0.00000 1.89123 A3 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A4 1.97577 0.00000 0.00000 0.00000 0.00000 1.97577 A5 1.96902 0.00000 0.00000 0.00000 0.00000 1.96903 A6 2.02960 0.00000 0.00000 0.00000 0.00000 2.02961 A7 2.28456 -0.00000 0.00000 -0.00000 -0.00000 2.28456 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.312703D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2028 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0954 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3992 -DE/DX = 0.0 ! ! R5 R(3,4) 0.9978 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0035 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.0687 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3593 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.572 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.2032 -DE/DX = 0.0 ! ! A5 A(2,3,4) 112.8168 -DE/DX = 0.0 ! ! A6 A(2,3,5) 116.2877 -DE/DX = 0.0 ! ! A7 A(4,3,5) 130.8955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136894 0.000000 0.125173 2 8 0 0.016814 -0.000000 1.456965 3 7 0 1.248120 -0.000000 2.121490 4 1 0 1.151816 -0.000000 3.114634 5 1 0 2.066569 -0.000000 1.540775 6 8 0 1.179410 0.000000 -0.474704 7 1 0 -0.867608 0.000000 -0.311834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337195 0.000000 3 N 2.284755 1.399181 0.000000 4 H 3.157047 2.009004 0.997803 0.000000 5 H 2.393235 2.051467 1.003538 1.820386 0.000000 6 O 1.202785 2.254545 2.597103 3.589444 2.202091 7 H 1.095445 1.977587 3.224495 3.977280 3.470094 6 7 6 O 0.000000 7 H 2.053487 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.910280 -0.099691 -0.000000 2 8 0 0.000000 0.879840 0.000000 3 7 0 1.317303 0.408225 0.000000 4 1 0 1.991600 1.143707 0.000000 5 1 0 1.432466 -0.588683 -0.000000 6 8 0 -0.659594 -1.276062 -0.000000 7 1 0 -1.906758 0.355316 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4262486 7.2229128 5.4019007 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22632 -19.13220 -14.36652 -10.31211 -1.15866 Alpha occ. eigenvalues -- -1.05361 -0.85814 -0.65041 -0.59264 -0.51783 Alpha occ. eigenvalues -- -0.48948 -0.48539 -0.41681 -0.37213 -0.30902 Alpha occ. eigenvalues -- -0.24535 Alpha virt. eigenvalues -- -0.01607 0.00260 0.02109 0.03774 0.05106 Alpha virt. eigenvalues -- 0.06373 0.07866 0.12158 0.12954 0.13706 Alpha virt. eigenvalues -- 0.17058 0.17486 0.19147 0.19891 0.23200 Alpha virt. eigenvalues -- 0.23877 0.25790 0.26393 0.28362 0.29206 Alpha virt. eigenvalues -- 0.31532 0.35325 0.44014 0.47065 0.51884 Alpha virt. eigenvalues -- 0.52619 0.59870 0.62028 0.65163 0.66585 Alpha virt. eigenvalues -- 0.69457 0.76795 0.79592 0.80653 0.83384 Alpha virt. eigenvalues -- 0.91569 0.92651 1.00475 1.01966 1.03639 Alpha virt. eigenvalues -- 1.05664 1.07164 1.10060 1.12703 1.14761 Alpha virt. eigenvalues -- 1.20994 1.29771 1.33710 1.42785 1.45868 Alpha virt. eigenvalues -- 1.50365 1.55170 1.59442 1.67514 1.69005 Alpha virt. eigenvalues -- 1.69087 1.70768 1.83783 1.91209 1.94665 Alpha virt. eigenvalues -- 2.01642 2.03247 2.12327 2.12888 2.21127 Alpha virt. eigenvalues -- 2.32808 2.41962 2.49867 2.62319 2.65683 Alpha virt. eigenvalues -- 2.75181 2.77214 2.79219 2.91151 2.94085 Alpha virt. eigenvalues -- 3.22802 3.30565 3.33954 3.42528 3.49652 Alpha virt. eigenvalues -- 3.78319 3.79158 3.91374 4.32732 4.75505 Alpha virt. eigenvalues -- 4.80302 4.85761 4.93248 4.96373 5.00519 Alpha virt. eigenvalues -- 5.08735 5.15962 5.20564 5.40876 5.80329 Alpha virt. eigenvalues -- 6.11768 6.73373 6.82512 6.83874 6.92858 Alpha virt. eigenvalues -- 6.98276 7.03155 7.17141 7.18915 7.37007 Alpha virt. eigenvalues -- 7.42205 24.08621 35.57627 49.86570 49.93915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.556195 0.293095 -0.095965 0.008946 0.005425 0.419235 2 O 0.293095 7.986254 0.037506 -0.028441 -0.021721 -0.083728 3 N -0.095965 0.037506 6.721155 0.373131 0.368178 0.026528 4 H 0.008946 -0.028441 0.373131 0.416246 -0.022121 0.002267 5 H 0.005425 -0.021721 0.368178 -0.022121 0.398604 0.005276 6 O 0.419235 -0.083728 0.026528 0.002267 0.005276 8.131541 7 H 0.444023 -0.089734 0.014463 -0.000107 0.000987 -0.041269 7 1 C 0.444023 2 O -0.089734 3 N 0.014463 4 H -0.000107 5 H 0.000987 6 O -0.041269 7 H 0.558062 Mulliken charges: 1 1 C 0.369047 2 O -0.093230 3 N -0.444997 4 H 0.250079 5 H 0.265373 6 O -0.459848 7 H 0.113575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.482622 2 O -0.093230 3 N 0.070456 6 O -0.459848 Electronic spatial extent (au): = 238.0240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8616 Y= 1.8136 Z= 0.0000 Tot= 2.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2141 YY= -26.0421 ZZ= -24.8222 XY= -0.8771 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4787 YY= -3.3493 ZZ= -2.1294 XY= -0.8771 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2713 YYY= 6.2804 ZZZ= 0.0000 XYY= 7.9083 XXY= 6.0349 XXZ= 0.0000 XZZ= -2.3659 YZZ= -0.4695 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.6352 YYYY= -118.5590 ZZZZ= -24.5608 XXXY= -19.9029 XXXZ= 0.0000 YYYX= -24.2947 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -37.3086 XXZZ= -34.0087 YYZZ= -23.6670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.2209 N-N= 1.232871924635D+02 E-N=-8.229736738153D+02 KE= 2.443147143747D+02 Symmetry A' KE= 2.323712756952D+02 Symmetry A" KE= 1.194343867958D+01 B after Tr= -0.107140 -0.000000 -0.012313 Rot= 0.999922 0.000000 -0.012478 0.000000 Ang= -1.43 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 O,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.33719463 B2=1.39918108 B3=0.99780269 B4=1.00353798 B5=1.20278527 B6=1.09544464 A1=113.20324993 A2=112.816785 A3=116.28773997 A4=125.06874768 A5=108.35925685 D1=180. D2=0. D3=0. D4=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTi ght) Geom=Connectivity int=ultrafine FREQ\\CH3O2N (aminooxy)methanone (2)\\0,1\C,0.1368938653,0.,0.125172993\O,0.0168139613,0.,1.4569651312\ N,1.2481199059,0.,2.1214900511\H,1.1518163701,0.,3.1146344717\H,2.0665 685103,0.,1.5407746642\O,1.1794101874,0.,-0.4747037651\H,-0.8676081257 ,0.,-0.3118335461\\Version=ES64L-G16RevC.01\State=1-A'\HF=-245.1252452 \RMSD=8.828e-09\RMSF=4.028e-07\Dipole=-0.3041147,0.,0.7290499\Quadrupo le=1.0908261,-1.5831664,0.4923402,0.,3.3324532,0.\PG=CS [SG(C1H3N1O2)] \\@ The archive entry for this job was punched. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 4 minutes 24.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 29.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 09:45:55 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,7=1,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" ------------------------------ CH3O2N (aminooxy)methanone (2) ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1368938653,0.,0.125172993 O,0,0.0168139613,0.,1.4569651312 N,0,1.2481199059,0.,2.1214900511 H,0,1.1518163701,0.,3.1146344717 H,0,2.0665685103,0.,1.5407746642 O,0,1.1794101874,0.,-0.4747037651 H,0,-0.8676081257,0.,-0.3118335461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3372 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.2028 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3992 calculate D2E/DX2 analytically ! ! R5 R(3,4) 0.9978 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0035 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 125.0687 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.3593 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 126.572 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.2032 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 112.8168 calculate D2E/DX2 analytically ! ! A6 A(2,3,5) 116.2877 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 130.8955 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136894 0.000000 0.125173 2 8 0 0.016814 -0.000000 1.456965 3 7 0 1.248120 -0.000000 2.121490 4 1 0 1.151816 -0.000000 3.114634 5 1 0 2.066569 -0.000000 1.540775 6 8 0 1.179410 0.000000 -0.474704 7 1 0 -0.867608 0.000000 -0.311834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337195 0.000000 3 N 2.284755 1.399181 0.000000 4 H 3.157047 2.009004 0.997803 0.000000 5 H 2.393235 2.051467 1.003538 1.820386 0.000000 6 O 1.202785 2.254545 2.597103 3.589444 2.202091 7 H 1.095445 1.977587 3.224495 3.977280 3.470094 6 7 6 O 0.000000 7 H 2.053487 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] 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 6 0 -0.910280 -0.099691 0.000000 2 8 0 0.000000 0.879840 0.000000 3 7 0 1.317303 0.408225 -0.000000 4 1 0 1.991600 1.143707 -0.000000 5 1 0 1.432466 -0.588683 -0.000000 6 8 0 -0.659594 -1.276062 -0.000000 7 1 0 -1.906758 0.355316 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4262486 7.2229128 5.4019007 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2871924635 Hartrees. 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. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.21D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634727/Gau-138165.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.125245194 A.U. after 3 cycles NFock= 3 Conv=0.53D-09 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.13176752D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=48707297. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 2.74D+01 3.27D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 1.52D+01 1.03D+00. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 9.00D-02 6.77D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 3.47D-04 4.30D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.03D-06 1.84D-04. 21 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 1.74D-09 7.18D-06. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 1.99D-12 2.21D-07. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 1.68D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 135 with 24 vectors. Isotropic polarizability for W= 0.000000 30.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22632 -19.13220 -14.36652 -10.31211 -1.15866 Alpha occ. eigenvalues -- -1.05361 -0.85814 -0.65041 -0.59264 -0.51783 Alpha occ. eigenvalues -- -0.48948 -0.48539 -0.41681 -0.37213 -0.30902 Alpha occ. eigenvalues -- -0.24535 Alpha virt. eigenvalues -- -0.01607 0.00260 0.02109 0.03774 0.05106 Alpha virt. eigenvalues -- 0.06373 0.07866 0.12158 0.12954 0.13706 Alpha virt. eigenvalues -- 0.17058 0.17486 0.19147 0.19891 0.23200 Alpha virt. eigenvalues -- 0.23877 0.25790 0.26393 0.28362 0.29206 Alpha virt. eigenvalues -- 0.31532 0.35325 0.44014 0.47065 0.51884 Alpha virt. eigenvalues -- 0.52619 0.59870 0.62028 0.65163 0.66585 Alpha virt. eigenvalues -- 0.69457 0.76795 0.79592 0.80653 0.83384 Alpha virt. eigenvalues -- 0.91569 0.92651 1.00475 1.01966 1.03639 Alpha virt. eigenvalues -- 1.05664 1.07164 1.10060 1.12703 1.14761 Alpha virt. eigenvalues -- 1.20994 1.29771 1.33710 1.42785 1.45868 Alpha virt. eigenvalues -- 1.50365 1.55170 1.59442 1.67514 1.69005 Alpha virt. eigenvalues -- 1.69087 1.70768 1.83783 1.91209 1.94665 Alpha virt. eigenvalues -- 2.01642 2.03247 2.12327 2.12888 2.21127 Alpha virt. eigenvalues -- 2.32808 2.41962 2.49867 2.62319 2.65683 Alpha virt. eigenvalues -- 2.75181 2.77214 2.79219 2.91151 2.94085 Alpha virt. eigenvalues -- 3.22802 3.30565 3.33954 3.42528 3.49652 Alpha virt. eigenvalues -- 3.78319 3.79158 3.91374 4.32732 4.75505 Alpha virt. eigenvalues -- 4.80302 4.85761 4.93248 4.96373 5.00519 Alpha virt. eigenvalues -- 5.08735 5.15962 5.20564 5.40876 5.80329 Alpha virt. eigenvalues -- 6.11768 6.73373 6.82512 6.83874 6.92858 Alpha virt. eigenvalues -- 6.98276 7.03155 7.17141 7.18915 7.37007 Alpha virt. eigenvalues -- 7.42205 24.08621 35.57626 49.86570 49.93915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.556194 0.293095 -0.095965 0.008946 0.005425 0.419234 2 O 0.293095 7.986253 0.037506 -0.028441 -0.021721 -0.083728 3 N -0.095965 0.037506 6.721155 0.373131 0.368178 0.026528 4 H 0.008946 -0.028441 0.373131 0.416246 -0.022121 0.002267 5 H 0.005425 -0.021721 0.368178 -0.022121 0.398604 0.005276 6 O 0.419234 -0.083728 0.026528 0.002267 0.005276 8.131542 7 H 0.444023 -0.089734 0.014463 -0.000107 0.000987 -0.041269 7 1 C 0.444023 2 O -0.089734 3 N 0.014463 4 H -0.000107 5 H 0.000987 6 O -0.041269 7 H 0.558062 Mulliken charges: 1 1 C 0.369048 2 O -0.093229 3 N -0.444997 4 H 0.250080 5 H 0.265373 6 O -0.459849 7 H 0.113575 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.482623 2 O -0.093229 3 N 0.070456 6 O -0.459849 APT charges: 1 1 C 1.001475 2 O -0.478464 3 N -0.375715 4 H 0.269433 5 H 0.243308 6 O -0.682521 7 H 0.022483 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.023958 2 O -0.478464 3 N 0.137027 6 O -0.682521 Electronic spatial extent (au): = 238.0240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8616 Y= 1.8136 Z= -0.0000 Tot= 2.0078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2141 YY= -26.0421 ZZ= -24.8222 XY= -0.8771 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4787 YY= -3.3493 ZZ= -2.1294 XY= -0.8771 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2713 YYY= 6.2804 ZZZ= 0.0000 XYY= 7.9083 XXY= 6.0349 XXZ= -0.0000 XZZ= -2.3659 YZZ= -0.4695 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.6351 YYYY= -118.5590 ZZZZ= -24.5608 XXXY= -19.9029 XXXZ= -0.0000 YYYX= -24.2947 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -37.3086 XXZZ= -34.0087 YYZZ= -23.6670 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -9.2209 N-N= 1.232871924635D+02 E-N=-8.229736790275D+02 KE= 2.443147172631D+02 Symmetry A' KE= 2.323712777690D+02 Symmetry A" KE= 1.194343949411D+01 Exact polarizability: 38.074 3.447 32.298 0.000 0.000 22.419 Approx polarizability: 48.948 4.448 51.521 0.000 0.000 29.517 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -961.3154 -0.0003 0.0009 0.0018 2.3049 4.1721 Low frequencies --- 6.2708 254.7201 331.2223 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.1729522 6.1837108 14.0151499 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- -961.3154 254.7200 331.2223 Red. masses -- 1.2459 1.0942 4.5936 Frc consts -- 0.6784 0.0418 0.2969 IR Inten -- 299.6305 1.0321 16.0635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.01 0.07 0.00 2 8 -0.00 -0.00 0.03 0.00 -0.00 -0.06 -0.08 0.11 -0.00 3 7 -0.00 0.00 -0.13 0.00 0.00 0.02 -0.21 -0.27 0.00 4 1 0.00 0.00 0.73 -0.00 0.00 0.71 0.03 -0.49 0.00 5 1 -0.00 0.00 0.67 0.00 0.00 -0.69 -0.60 -0.32 -0.00 6 8 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.31 0.13 -0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.06 -0.10 -0.15 0.00 4 5 6 A" A' A' Frequencies -- 433.9534 801.4716 967.7103 Red. masses -- 2.5147 4.3393 5.4846 Frc consts -- 0.2790 1.6423 3.0261 IR Inten -- 33.9043 8.4619 80.6682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 0.22 -0.10 0.00 -0.30 -0.11 0.00 2 8 -0.00 0.00 0.21 0.03 0.32 -0.00 -0.17 0.22 -0.00 3 7 -0.00 -0.00 -0.10 -0.07 0.02 0.00 0.40 -0.10 -0.00 4 1 0.00 -0.00 0.02 0.38 -0.39 -0.00 0.44 -0.12 -0.00 5 1 -0.00 -0.00 -0.47 -0.63 -0.05 0.00 0.19 -0.13 0.00 6 8 0.00 0.00 0.13 -0.13 -0.23 -0.00 0.03 -0.01 -0.00 7 1 -0.00 -0.00 -0.82 0.21 -0.15 -0.00 -0.46 -0.42 -0.00 7 8 9 A" A' A' Frequencies -- 987.4069 1194.3780 1268.9453 Red. masses -- 1.5967 3.2029 2.0004 Frc consts -- 0.9172 2.6920 1.8978 IR Inten -- 0.5994 61.1834 39.0175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.22 0.29 0.08 -0.00 -0.10 -0.04 0.00 2 8 -0.00 0.00 0.04 -0.23 0.04 0.00 0.15 0.14 -0.00 3 7 0.00 -0.00 0.01 0.07 -0.15 0.00 -0.11 -0.08 -0.00 4 1 0.00 -0.00 0.04 -0.52 0.38 -0.00 -0.52 0.29 0.00 5 1 0.00 -0.00 -0.03 0.59 -0.09 0.00 0.73 0.03 -0.00 6 8 0.00 -0.00 0.06 -0.06 0.02 -0.00 0.01 -0.04 0.00 7 1 -0.00 -0.00 0.97 0.18 -0.14 0.00 -0.13 -0.15 -0.00 10 11 12 A' A' A' Frequencies -- 1383.2668 1514.4725 1776.8760 Red. masses -- 1.1585 1.1381 7.1428 Frc consts -- 1.3060 1.5379 13.2872 IR Inten -- 0.8171 48.9526 353.3037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.00 0.03 -0.03 0.00 -0.08 0.58 0.00 2 8 -0.04 0.03 -0.00 -0.03 -0.01 -0.00 -0.03 -0.04 -0.00 3 7 0.01 -0.02 0.00 -0.07 0.02 -0.00 -0.01 0.02 -0.00 4 1 0.01 -0.02 -0.00 0.53 -0.52 0.00 0.29 -0.24 0.00 5 1 0.15 -0.00 0.00 0.65 0.12 -0.00 0.34 0.05 -0.00 6 8 0.04 -0.05 -0.00 -0.01 0.04 0.00 0.08 -0.38 0.00 7 1 0.36 0.92 0.00 0.01 -0.07 -0.00 -0.47 -0.15 -0.00 13 14 15 A' A' A' Frequencies -- 3070.3347 3625.4823 3844.4134 Red. masses -- 1.0923 1.0361 1.1167 Frc consts -- 6.0666 8.0236 9.7239 IR Inten -- 27.0618 21.5236 120.1562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 7 0.00 0.00 0.00 0.04 -0.03 -0.00 -0.04 -0.08 0.00 4 1 0.00 0.00 0.00 -0.38 -0.41 -0.00 0.55 0.62 -0.00 5 1 0.01 -0.01 -0.00 -0.11 0.82 0.00 -0.07 0.54 0.00 6 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.91 -0.40 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 84.230387 249.863353 334.093740 X 0.767302 -0.641286 0.000000 Y 0.641286 0.767302 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.02830 0.34665 0.25925 Rotational constants (GHZ): 21.42625 7.22291 5.40190 1 imaginary frequencies ignored. Zero-point vibrational energy 128327.3 (Joules/Mol) 30.67097 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 366.49 476.55 624.36 1153.14 1392.32 (Kelvin) 1420.66 1718.44 1825.73 1990.21 2178.99 2556.53 4417.53 5216.26 5531.25 Zero-point correction= 0.048877 (Hartree/Particle) Thermal correction to Energy= 0.053052 Thermal correction to Enthalpy= 0.053997 Thermal correction to Gibbs Free Energy= 0.022624 Sum of electronic and zero-point Energies= -245.076368 Sum of electronic and thermal Energies= -245.072193 Sum of electronic and thermal Enthalpies= -245.071249 Sum of electronic and thermal Free Energies= -245.102621 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.291 12.763 66.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.468 Vibrational 31.513 6.801 4.316 Vibration 1 0.665 1.755 1.698 Vibration 2 0.714 1.613 1.254 Vibration 3 0.795 1.396 0.846 Q Log10(Q) Ln(Q) Total Bot 0.392406D-10 -10.406265 -23.961310 Total V=0 0.119045D+13 12.075711 27.805353 Vib (Bot) 0.697825D-22 -22.156254 -51.016659 Vib (Bot) 1 0.764493D+00 -0.116627 -0.268543 Vib (Bot) 2 0.563686D+00 -0.248963 -0.573258 Vib (Bot) 3 0.400273D+00 -0.397644 -0.915609 Vib (V=0) 0.211701D+01 0.325722 0.750004 Vib (V=0) 1 0.141348D+01 0.150290 0.346056 Vib (V=0) 2 0.125349D+01 0.098120 0.225929 Vib (V=0) 3 0.114048D+01 0.057089 0.131452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.300169D+05 4.477365 10.309515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000066 0.000000000 -0.000000691 2 8 0.000000090 0.000000000 -0.000000299 3 7 -0.000000323 -0.000000000 0.000000102 4 1 -0.000000605 -0.000000000 0.000000191 5 1 -0.000000264 -0.000000000 0.000000749 6 8 0.000000565 -0.000000000 0.000000523 7 1 0.000000472 0.000000000 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000749 RMS 0.000000370 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000433 RMS 0.000000167 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.41307 R2 0.09400 0.84016 R3 0.01577 0.02422 0.33335 R4 0.01130 0.01415 -0.00502 0.35833 R5 0.00035 -0.00235 -0.00024 -0.00025 0.50727 R6 0.00001 -0.00588 0.00043 0.00704 -0.00549 A1 0.03401 0.04077 -0.01401 -0.02949 0.00043 A2 0.01158 -0.04500 0.01261 0.01805 -0.00007 A3 -0.04559 0.00423 0.00140 0.01144 -0.00036 A4 0.07027 -0.00021 0.00167 0.07171 0.00256 A5 -0.00004 -0.00115 0.00118 0.02252 0.00101 A6 -0.00953 0.00916 -0.00126 0.01318 -0.00443 A7 0.00957 -0.00801 0.00008 -0.03570 0.00342 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 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.48572 A1 -0.00040 0.19621 A2 -0.00068 -0.10188 0.12451 A3 0.00108 -0.09434 -0.02264 0.11697 A4 -0.00074 0.00396 0.01355 -0.01751 0.37342 A5 -0.00600 -0.00577 0.00509 0.00068 0.01038 A6 0.00999 -0.00329 0.00167 0.00162 -0.01349 A7 -0.00399 0.00907 -0.00677 -0.00230 0.00311 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 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.09748 A6 -0.06318 0.09454 A7 -0.03430 -0.03136 0.06566 D1 0.00000 -0.00000 -0.00000 0.02872 D2 0.00000 0.00000 -0.00000 0.01463 0.02350 D3 -0.00000 0.00000 0.00000 -0.01665 0.01048 D4 0.00000 0.00000 -0.00000 0.00351 0.00105 D5 0.00000 -0.00000 -0.00000 0.00624 0.00337 D6 0.00000 -0.00000 0.00000 0.00323 0.00275 D3 D4 D5 D6 D3 0.03206 D4 -0.00291 -0.00037 D5 -0.00339 0.00662 0.00236 D6 -0.00057 0.00829 -0.00505 -0.01582 ITU= 0 Eigenvalues --- -0.02199 0.00581 0.03723 0.04940 0.08893 Eigenvalues --- 0.13361 0.15740 0.25570 0.28476 0.33998 Eigenvalues --- 0.39736 0.48239 0.48878 0.50897 0.86883 Eigenvalue 1 is -2.20D-02 should be greater than 0.000000 Eigenvector: D6 D4 D5 D1 D2 1 -0.85458 0.41159 -0.30890 0.04954 0.04916 D3 R6 R1 A6 A3 1 -0.00045 0.00000 0.00000 -0.00000 0.00000 Angle between quadratic step and forces= 35.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52693 0.00000 0.00000 0.00000 0.00000 2.52693 R2 2.27293 -0.00000 0.00000 -0.00000 -0.00000 2.27293 R3 2.07009 0.00000 0.00000 0.00000 0.00000 2.07009 R4 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R5 1.88557 0.00000 0.00000 0.00000 0.00000 1.88557 R6 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A1 2.18286 -0.00000 0.00000 -0.00000 -0.00000 2.18286 A2 1.89123 0.00000 0.00000 0.00000 0.00000 1.89123 A3 2.20910 0.00000 0.00000 0.00000 0.00000 2.20910 A4 1.97577 0.00000 0.00000 0.00000 0.00000 1.97577 A5 1.96902 0.00000 0.00000 0.00000 0.00000 1.96903 A6 2.02960 0.00000 0.00000 0.00000 0.00000 2.02960 A7 2.28456 -0.00000 0.00000 -0.00000 -0.00000 2.28456 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.183259D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2028 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0954 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3992 -DE/DX = 0.0 ! ! R5 R(3,4) 0.9978 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0035 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.0687 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.3593 -DE/DX = 0.0 ! ! A3 A(6,1,7) 126.572 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.2032 -DE/DX = 0.0 ! ! A5 A(2,3,4) 112.8168 -DE/DX = 0.0 ! ! A6 A(2,3,5) 116.2877 -DE/DX = 0.0 ! ! A7 A(4,3,5) 130.8955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.789940D+00 0.200783D+01 0.669739D+01 x -0.304118D+00 -0.772990D+00 -0.257842D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.729052D+00 0.185307D+01 0.618116D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.309302D+02 0.458339D+01 0.509971D+01 aniso 0.149556D+02 0.221619D+01 0.246584D+01 xx 0.314515D+02 0.466063D+01 0.518565D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.224186D+02 0.332209D+01 0.369632D+01 zx 0.250458D+01 0.371140D+00 0.412949D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.389207D+02 0.576745D+01 0.641715D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.32981850 0.00000000 0.11871688 8 1.08930006 0.00000000 2.52881464 7 3.72023917 0.00000000 2.79198856 1 4.27481441 0.00000000 4.59416360 1 4.72518602 0.00000000 1.18374104 8 1.71161450 0.00000000 -1.68596375 1 -1.74003413 0.00000000 0.08734559 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.789940D+00 0.200783D+01 0.669739D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.789940D+00 0.200783D+01 0.669739D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.309302D+02 0.458339D+01 0.509971D+01 aniso 0.149556D+02 0.221619D+01 0.246584D+01 xx 0.343384D+02 0.508842D+01 0.566163D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.224186D+02 0.332209D+01 0.369632D+01 zx 0.441605D+01 0.654391D+00 0.728108D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.360338D+02 0.533966D+01 0.594117D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N (aminooxy)methanone (2)\\0,1\C,0.1368938653,0. ,0.125172993\O,0.0168139613,0.,1.4569651312\N,1.2481199059,0.,2.121490 0511\H,1.1518163701,0.,3.1146344717\H,2.0665685103,0.,1.5407746642\O,1 .1794101874,0.,-0.4747037651\H,-0.8676081257,0.,-0.3118335461\\Version =ES64L-G16RevC.01\State=1-A'\HF=-245.1252452\RMSD=5.275e-10\RMSF=3.699 e-07\ZeroPoint=0.0488773\Thermal=0.0530524\ETot=-245.0721928\HTot=-245 .0712486\GTot=-245.1026213\Dipole=-0.3041177,0.,0.7290522\DipoleDeriv= 0.9648701,0.,-0.7596361,0.,0.2581409,0.,-0.2063643,0.,1.7814146,-0.306 4204,0.,0.3922257,0.,-0.0674211,0.,0.102345,0.,-1.0615503,-0.1180237,0 .,-0.1617232,0.,-0.6963803,0.,0.0707644,0.,-0.3127408,0.1305478,0.,-0. 0376401,0.,0.3959692,0.,-0.0113245,0.,0.2817832,0.2146327,0.,-0.093109 7,0.,0.3618963,0.,-0.0153181,0.,0.1533964,-0.7947118,0.,0.6979082,0.,- 0.3657768,0.,0.1054708,0.,-0.8870737,-0.0908947,0.,-0.0380248,0.,0.113 5719,0.,-0.0455733,0.,0.0447706\Polar=31.4514902,0.,22.418561,2.504579 9,0.,38.9206745\Quadrupole=1.0908281,-1.5831648,0.4923367,0.,3.3324555 ,0.\PG=CS [SG(C1H3N1O2)]\NImag=1\\0.99691946,0.,0.17482957,-0.10797950 ,0.,0.64026217,-0.10334503,0.,-0.02969965,0.39309467,0.,-0.05963561,0. ,0.,0.03588178,0.02775033,0.,-0.27304448,0.04657467,0.,0.52530296,-0.0 2256847,0.,-0.01562983,-0.23034137,0.,-0.08318355,0.63557440,0.,0.0063 2730,0.,0.,0.00872292,0.,0.,-0.09007608,-0.06917705,0.,-0.04709045,-0. 02615149,0.,-0.14798994,-0.16670367,0.,0.90372794,-0.01321031,0.,0.005 05824,-0.00354996,0.,-0.04882827,-0.06931645,0.,0.07199501,0.06954088, 0.,-0.00203081,0.,0.,-0.00960560,0.,0.,0.03862319,0.,0.,-0.01399567,-0 .00012951,0.,-0.00077027,0.00210376,0.,-0.00686723,0.04898577,0.,-0.49 741347,-0.04372296,0.,0.50290754,-0.00248365,0.,0.00360236,-0.02931649 ,0.,0.00635262,-0.33154035,0.,0.19127291,0.01077948,0.,-0.00586143,0.3 5079006,0.,0.00485328,0.,0.,-0.01121739,0.,0.,0.03666372,0.,0.,-0.0151 2798,0.,0.,-0.01102459,-0.01370984,0.,0.01211034,-0.02473014,0.,0.0051 6613,0.20786310,0.,-0.21154274,0.01610225,0.,0.00136446,-0.19754902,0. ,0.19691249,-0.60028657,0.,0.24343700,-0.02611259,0.,0.05822031,0.0139 5764,0.,-0.00339926,0.00540857,0.,-0.00169117,0.00173399,0.,0.01069706 ,0.64145239,0.,-0.07152716,0.,0.,0.03029911,0.,0.,-0.00443347,0.,0.,0. 00071811,0.,0.,-0.00469460,0.,0.,0.03261680,0.25237304,0.,-0.23908817, 0.06823911,0.,-0.07395915,0.00411481,0.,0.00527621,0.00169823,0.,0.001 03519,0.00213283,0.,-0.00303302,-0.32927027,0.,0.29586105,-0.25502544, 0.,-0.09878862,-0.00042924,0.,-0.00688611,0.00423459,0.,0.00216355,0.0 0034778,0.,0.00031553,0.00003696,0.,0.00132660,-0.03615344,0.,0.000712 24,0.28698877,0.,-0.05281657,0.,0.,0.00555480,0.,0.,0.00417242,0.,0.,0 .00141876,0.,0.,0.00054756,0.,0.,0.01702121,0.,0.,0.02410182,-0.089127 46,0.,-0.09237914,-0.03633627,0.,-0.02860828,0.00455336,0.,-0.00496754 ,-0.00230249,0.,-0.00025621,0.00004973,0.,-0.00097766,0.02200632,0.,0. 01390789,0.10115681,0.,0.11328096\\-0.00000007,0.,0.00000069,-0.000000 09,0.,0.00000030,0.00000032,0.,-0.00000010,0.00000060,0.,-0.00000019,0 .00000026,0.,-0.00000075,-0.00000056,0.,-0.00000052,-0.00000047,0.,0.0 0000057\\\@ The archive entry for this job was punched. "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 2 minutes 38.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 38.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 09:48:34 2024.