Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634759/Gau-140677.inp" -scrdir="/scratch/webmo-5066/634759/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 140678. 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 anti-(aminooxy)methanone (2) Cs -------------------------------------- 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 1.35973 B2 1.44319 B3 1.00328 B4 1.00328 B5 1.18954 B6 1.10581 A1 119.13103 A2 109.00224 A3 109.00224 A4 121.73299 A5 114.44774 D1 55.24348 D2 -55.24348 D3 -180. D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3597 estimate D2E/DX2 ! ! R2 R(1,6) 1.1895 estimate D2E/DX2 ! ! R3 R(1,7) 1.1058 estimate D2E/DX2 ! ! R4 R(2,3) 1.4432 estimate D2E/DX2 ! ! R5 R(3,4) 1.0033 estimate D2E/DX2 ! ! R6 R(3,5) 1.0033 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.733 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.4477 estimate D2E/DX2 ! ! A3 A(6,1,7) 123.8193 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.131 estimate D2E/DX2 ! ! A5 A(2,3,4) 109.0022 estimate D2E/DX2 ! ! A6 A(2,3,5) 109.0022 estimate D2E/DX2 ! ! A7 A(4,3,5) 101.939 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 55.2435 estimate D2E/DX2 ! ! D5 D(1,2,3,5) -55.2435 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -115.138 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 1.359729 3 7 0 1.260635 0.000000 2.062284 4 1 0 1.809250 0.779360 1.748924 5 1 0 1.809250 -0.779360 1.748924 6 8 0 -1.011712 0.000000 -0.625651 7 1 0 1.006659 0.000000 -0.457653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.359729 0.000000 3 N 2.417068 1.443185 0.000000 4 H 2.634297 2.008049 1.003282 0.000000 5 H 2.634297 2.008049 1.003282 1.558720 0.000000 6 O 1.189538 2.228294 3.519738 3.768797 3.768797 7 H 1.105807 2.077556 2.532703 2.473971 2.473971 6 7 6 O 0.000000 7 H 2.025350 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349088 -0.662224 0.000000 2 8 0 0.000000 0.651930 0.000000 3 7 0 -1.398751 1.007290 -0.000000 4 1 0 -1.848527 0.563586 0.779360 5 1 0 -1.848527 0.563586 -0.779360 6 8 0 1.487515 -1.007165 0.000000 7 1 0 -0.506336 -1.362980 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.3775245 4.6399648 4.3522556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 118.8676950848 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.95D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 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=48407935. 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) = -245.128791836 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0031 ********************************************************************** 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 -- -19.21766 -19.14300 -14.39357 -10.32317 -1.14413 Alpha occ. eigenvalues -- -1.06985 -0.87392 -0.65562 -0.58297 -0.55184 Alpha occ. eigenvalues -- -0.48485 -0.45019 -0.42040 -0.34052 -0.33332 Alpha occ. eigenvalues -- -0.30028 Alpha virt. eigenvalues -- -0.03678 -0.01749 0.00989 0.03448 0.04679 Alpha virt. eigenvalues -- 0.05443 0.10091 0.10185 0.11616 0.13309 Alpha virt. eigenvalues -- 0.13948 0.14194 0.19859 0.21808 0.23006 Alpha virt. eigenvalues -- 0.23970 0.24407 0.27094 0.27553 0.29224 Alpha virt. eigenvalues -- 0.33099 0.36585 0.40864 0.44342 0.48159 Alpha virt. eigenvalues -- 0.51409 0.57764 0.61980 0.63946 0.66339 Alpha virt. eigenvalues -- 0.72744 0.73500 0.75734 0.76809 0.79504 Alpha virt. eigenvalues -- 0.87582 0.91025 0.93045 1.00516 1.04569 Alpha virt. eigenvalues -- 1.07600 1.07734 1.09747 1.11206 1.17731 Alpha virt. eigenvalues -- 1.21437 1.33956 1.35790 1.37162 1.45788 Alpha virt. eigenvalues -- 1.45980 1.55965 1.59200 1.60823 1.63069 Alpha virt. eigenvalues -- 1.72447 1.74994 1.76309 1.93622 1.97923 Alpha virt. eigenvalues -- 2.01973 2.08628 2.13151 2.19643 2.24535 Alpha virt. eigenvalues -- 2.34807 2.41484 2.50776 2.51150 2.52996 Alpha virt. eigenvalues -- 2.56139 2.64365 2.77228 2.77382 2.86742 Alpha virt. eigenvalues -- 3.22093 3.23519 3.30482 3.36371 3.51391 Alpha virt. eigenvalues -- 3.76897 3.87117 4.00940 4.35791 4.50678 Alpha virt. eigenvalues -- 4.82210 4.86951 4.93241 4.93250 5.00905 Alpha virt. eigenvalues -- 5.07429 5.08683 5.19129 5.29805 5.71586 Alpha virt. eigenvalues -- 6.05712 6.74197 6.82169 6.86207 6.94250 Alpha virt. eigenvalues -- 6.94995 7.02275 7.11143 7.18843 7.27915 Alpha virt. eigenvalues -- 7.46471 24.05787 35.53471 49.86122 49.93827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.595973 0.272826 -0.126485 -0.001029 -0.001029 0.446918 2 O 0.272826 8.007631 -0.004555 -0.033649 -0.033649 -0.033882 3 N -0.126485 -0.004555 6.855203 0.376382 0.376382 0.024666 4 H -0.001029 -0.033649 0.376382 0.468412 -0.067117 0.000356 5 H -0.001029 -0.033649 0.376382 -0.067117 0.468412 0.000356 6 O 0.446918 -0.033882 0.024666 0.000356 0.000356 7.997459 7 H 0.409649 -0.111141 0.059383 -0.001695 -0.001695 -0.049335 7 1 C 0.409649 2 O -0.111141 3 N 0.059383 4 H -0.001695 5 H -0.001695 6 O -0.049335 7 H 0.603594 Mulliken charges: 1 1 C 0.403177 2 O -0.063582 3 N -0.560977 4 H 0.258340 5 H 0.258340 6 O -0.386539 7 H 0.091239 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.494417 2 O -0.063582 3 N -0.044296 6 O -0.386539 Electronic spatial extent (au): = 283.3143 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0778 Y= -1.2575 Z= 0.0000 Tot= 4.2673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5399 YY= -27.7934 ZZ= -21.4866 XY= 3.5209 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7335 YY= -3.5201 ZZ= 2.7867 XY= 3.5209 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2156 YYY= -5.5658 ZZZ= 0.0000 XYY= 1.2657 XXY= 3.1476 XXZ= 0.0000 XZZ= -2.3904 YZZ= 0.5537 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.2823 YYYY= -143.3654 ZZZZ= -22.6422 XXXY= 60.1811 XXXZ= -0.0000 YYYX= 69.4407 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -65.3089 XXZZ= -30.0930 YYZZ= -25.6098 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 16.6122 N-N= 1.188676950848D+02 E-N=-8.139998386456D+02 KE= 2.443605918024D+02 Symmetry A' KE= 2.329662826479D+02 Symmetry A" KE= 1.139430915451D+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 0.005928713 0.000000000 -0.001600156 2 8 0.001047957 -0.000000000 0.004007034 3 7 -0.005236848 -0.000000000 0.002075971 4 1 -0.000525397 0.020376049 -0.004302039 5 1 -0.000525397 -0.020376049 -0.004302039 6 8 -0.002281613 -0.000000000 0.000849985 7 1 0.001592585 -0.000000000 0.003271243 ------------------------------------------------------------------- Cartesian Forces: Max 0.020376049 RMS 0.006809302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016884551 RMS 0.008466295 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 0.53002 R2 0.00000 1.10261 R3 0.00000 0.00000 0.33048 R4 0.00000 0.00000 0.00000 0.39152 R5 0.00000 0.00000 0.00000 0.00000 0.47116 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 0.47116 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 0.02224 D2 0.00000 0.00000 0.00000 0.00000 0.02224 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 0.04476 D4 0.00000 0.00724 D5 0.00000 0.00000 0.00724 D6 0.00000 0.00000 0.00000 0.00985 ITU= 0 Eigenvalues --- 0.00724 0.02224 0.03814 0.05483 0.12545 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.33048 Eigenvalues --- 0.39152 0.47116 0.47116 0.53002 1.10261 RFO step: Lambda=-5.49522152D-03 EMin= 7.23545547D-03 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.04692717 RMS(Int)= 0.00120137 Iteration 2 RMS(Cart)= 0.00084824 RMS(Int)= 0.00023130 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00023130 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023130 ClnCor: largest displacement from symmetrization is 2.37D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56952 -0.00252 0.00000 -0.00297 -0.00297 2.56655 R2 2.24790 0.00149 0.00000 0.00085 0.00085 2.24875 R3 2.08967 0.00010 0.00000 0.00018 0.00018 2.08985 R4 2.72723 -0.00867 0.00000 -0.01376 -0.01376 2.71346 R5 1.89593 0.01688 0.00000 0.02232 0.02205 1.91798 R6 1.89593 0.01688 0.00000 0.02232 0.02205 1.91798 A1 2.12464 -0.00035 0.00000 -0.00097 -0.00097 2.12367 A2 1.99749 -0.00363 0.00000 -0.01399 -0.01399 1.98350 A3 2.16105 0.00397 0.00000 0.01496 0.01496 2.17601 A4 2.07923 -0.01674 0.00000 -0.04130 -0.04130 2.03793 A5 1.90245 -0.00919 0.00000 -0.03223 -0.03189 1.87056 A6 1.90245 -0.00639 0.00000 -0.03119 -0.03189 1.87056 A7 1.77917 0.01465 0.00000 0.06821 0.06841 1.84758 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.96418 0.00469 0.00000 0.02410 0.02420 0.98838 D5 -0.96418 -0.00469 0.00000 -0.02410 -0.02420 -0.98838 D6 -2.00954 0.00382 0.00000 0.01524 0.01726 -1.99228 Item Value Threshold Converged? Maximum Force 0.016885 0.000002 NO RMS Force 0.008466 0.000001 NO Maximum Displacement 0.093099 0.000006 NO RMS Displacement 0.046983 0.000004 NO Predicted change in Energy=-2.408188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012883 0.000000 0.020958 2 8 0 -0.006127 0.000000 1.378984 3 7 0 1.266762 -0.000000 2.043490 4 1 0 1.779281 0.809822 1.709370 5 1 0 1.779281 -0.809822 1.709370 6 8 0 -0.990973 0.000000 -0.618060 7 1 0 1.032041 -0.000000 -0.408386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.358159 0.000000 3 N 2.379674 1.435902 0.000000 4 H 2.574240 1.988127 1.014951 0.000000 5 H 2.574240 1.988127 1.014951 1.619645 0.000000 6 O 1.189987 2.226680 3.490159 3.707701 3.707701 7 H 1.105902 2.066999 2.463086 2.387273 2.387273 6 7 6 O 0.000000 7 H 2.033850 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347068 -0.644683 0.000000 2 8 0 0.000000 0.668382 0.000000 3 7 0 -1.404738 0.965914 0.000000 4 1 0 -1.808464 0.506221 0.809822 5 1 0 -1.808464 0.506221 -0.809822 6 8 0 1.485835 -0.990050 0.000000 7 1 0 -0.518995 -1.332400 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.6440906 4.7309680 4.4269805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 119.3083725739 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.80D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634759/Gau-140678.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.000000 -0.000000 -0.006420 Ang= -0.74 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=48407935. 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) = -245.130993440 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0032 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 0.000202819 0.000000000 -0.001649789 2 8 -0.001122731 -0.000000000 0.001675200 3 7 0.001417617 0.000000000 -0.000463639 4 1 -0.000222543 0.006099656 -0.000223042 5 1 -0.000222543 -0.006099656 -0.000223042 6 8 -0.000612811 0.000000000 -0.000613089 7 1 0.000560191 0.000000000 0.001497401 ------------------------------------------------------------------- Cartesian Forces: Max 0.006099656 RMS 0.002035073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004827828 RMS 0.002380459 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= -2.20D-03 DEPred=-2.41D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.6818D-01 3.2144D-01 Trust test= 9.14D-01 RLast= 1.07D-01 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53312 R2 -0.00014 1.10236 R3 -0.00016 0.00001 0.33049 R4 0.00783 0.00006 -0.00043 0.41058 R5 -0.00794 -0.00151 0.00047 -0.01692 0.47756 R6 -0.00794 -0.00151 0.00047 -0.01692 0.00640 A1 0.00208 -0.00034 -0.00010 0.00565 -0.00710 A2 -0.00003 0.00067 -0.00002 -0.00116 0.00499 A3 -0.00212 -0.00029 0.00012 -0.00471 0.00255 A4 0.00872 0.00134 -0.00051 0.01912 -0.00941 A5 0.00617 0.00030 -0.00034 0.01460 -0.01147 A6 0.00265 0.00099 -0.00017 0.00486 0.00142 A7 -0.00483 -0.00229 0.00033 -0.00804 -0.00621 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 -0.00338 0.00061 0.00017 -0.00929 0.01202 D5 0.00338 -0.00061 -0.00017 0.00929 -0.01202 D6 -0.00466 0.00087 0.00023 -0.01282 0.01670 R6 A1 A2 A3 A4 R6 0.47756 A1 -0.00710 0.25117 A2 0.00499 0.00061 0.15826 A3 0.00255 -0.00179 0.00104 0.16085 A4 -0.00941 0.00750 -0.00464 -0.00329 0.26255 A5 -0.01147 0.00469 -0.00158 -0.00332 0.01334 A6 0.00142 0.00283 -0.00293 -0.00011 -0.00016 A7 -0.00621 -0.00561 0.00661 -0.00054 0.00365 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 0.01202 -0.00184 -0.00116 0.00301 -0.01263 D5 -0.01202 0.00184 0.00116 -0.00301 0.01263 D6 0.01670 -0.00251 -0.00165 0.00417 -0.01752 A5 A6 A7 D1 D2 A5 0.17093 A6 0.00273 0.15742 A7 -0.00384 0.00683 0.14273 D1 -0.00000 -0.00000 0.00000 0.02224 D2 -0.00000 -0.00000 0.00000 0.00000 0.02224 D3 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00777 -0.00488 0.00976 0.00000 0.00000 D5 0.00777 0.00488 -0.00976 -0.00000 -0.00000 D6 -0.01074 -0.00680 0.01363 0.00000 0.00000 D3 D4 D5 D6 D3 0.04476 D4 -0.00000 0.01011 D5 0.00000 -0.00288 0.01011 D6 -0.00000 0.00392 -0.00392 0.01519 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.02224 0.03829 0.05422 0.12679 Eigenvalues --- 0.15855 0.16778 0.22011 0.26269 0.33049 Eigenvalues --- 0.40603 0.47116 0.49039 0.53868 1.10237 RFO step: Lambda=-1.82685397D-04 EMin= 7.23545547D-03 Quartic linear search produced a step of 0.36701. Iteration 1 RMS(Cart)= 0.01663422 RMS(Int)= 0.00020198 Iteration 2 RMS(Cart)= 0.00016373 RMS(Int)= 0.00003047 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003047 ClnCor: largest displacement from symmetrization is 2.39D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56655 0.00077 -0.00109 0.00357 0.00248 2.56903 R2 2.24875 0.00085 0.00031 0.00060 0.00091 2.24966 R3 2.08985 -0.00006 0.00007 -0.00037 -0.00030 2.08955 R4 2.71346 0.00044 -0.00505 0.00894 0.00389 2.71735 R5 1.91798 0.00483 0.00809 0.00201 0.01039 1.92837 R6 1.91798 0.00483 0.00809 0.00201 0.01039 1.92837 A1 2.12367 0.00140 -0.00036 0.00919 0.00883 2.13250 A2 1.98350 -0.00237 -0.00513 -0.01087 -0.01600 1.96751 A3 2.17601 0.00097 0.00549 0.00168 0.00717 2.18318 A4 2.03793 -0.00412 -0.01516 -0.00009 -0.01525 2.02268 A5 1.87056 -0.00152 -0.01170 0.01171 -0.00021 1.87036 A6 1.87056 -0.00143 -0.01170 0.01020 -0.00021 1.87036 A7 1.84758 0.00467 0.02511 0.01881 0.04363 1.89122 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.98838 0.00199 0.00888 0.01593 0.02504 1.01342 D5 -0.98838 -0.00199 -0.00888 -0.01593 -0.02504 -1.01342 D6 -1.99228 0.00013 0.00633 -0.02566 -0.02070 -2.01298 Item Value Threshold Converged? Maximum Force 0.004828 0.000002 NO RMS Force 0.002380 0.000001 NO Maximum Displacement 0.038556 0.000006 NO RMS Displacement 0.016524 0.000004 NO Predicted change in Energy=-2.641470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010043 0.000000 0.024430 2 8 0 -0.009663 0.000000 1.383758 3 7 0 1.274726 -0.000000 2.030345 4 1 0 1.775602 0.827434 1.705093 5 1 0 1.775602 -0.827434 1.705093 6 8 0 -0.988209 0.000000 -0.624188 7 1 0 1.035998 -0.000000 -0.387984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.359471 0.000000 3 N 2.371311 1.437960 0.000000 4 H 2.574194 1.993759 1.020447 0.000000 5 H 2.574194 1.993759 1.020447 1.654867 0.000000 6 O 1.190468 2.233696 3.488183 3.707944 3.707944 7 H 1.105743 2.057298 2.430083 2.369099 2.369099 6 7 6 O 0.000000 7 H 2.037942 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351425 -0.636971 -0.000000 2 8 0 0.000000 0.676292 0.000000 3 7 0 -1.411971 0.948447 0.000000 4 1 0 -1.805272 0.499024 0.827434 5 1 0 -1.805272 0.499024 -0.827434 6 8 0 1.488640 -0.989045 -0.000000 7 1 0 -0.523336 -1.313330 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.0370422 4.7345992 4.4299725 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 119.2134583518 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.98D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634759/Gau-140678.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002390 Ang= -0.27 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=48407935. 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) = -245.131240793 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 0.000146184 0.000000000 -0.001843280 2 8 0.000279731 -0.000000000 0.001079838 3 7 0.001042417 -0.000000000 -0.000306728 4 1 -0.000948894 -0.000748743 0.000092422 5 1 -0.000948894 0.000748743 0.000092422 6 8 0.000406818 0.000000000 0.000898239 7 1 0.000022637 -0.000000000 -0.000012913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843280 RMS 0.000681601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102403 RMS 0.000593014 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.47D-04 DEPred=-2.64D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 2.8284D-01 1.9996D-01 Trust test= 9.36D-01 RLast= 6.67D-02 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53398 R2 -0.00258 1.10583 R3 -0.00007 -0.00011 0.33049 R4 0.00795 0.00147 -0.00049 0.40994 R5 -0.01872 0.00889 0.00014 -0.00855 0.49533 R6 -0.01872 0.00889 0.00014 -0.00855 0.02417 A1 -0.00064 0.00281 -0.00021 0.00762 0.00024 A2 0.00410 -0.00390 0.00014 -0.00417 -0.00507 A3 -0.00361 -0.00032 0.00014 -0.00290 -0.00341 A4 0.01681 -0.00471 -0.00034 0.01209 -0.01272 A5 0.00893 -0.00219 -0.00027 0.01246 -0.01514 A6 0.00510 -0.00351 -0.00001 0.00398 -0.01499 A7 -0.01313 0.00116 0.00026 0.00050 -0.01878 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 -0.00671 0.00495 0.00002 -0.00720 0.02397 D5 0.00671 -0.00495 -0.00002 0.00720 -0.02397 D6 -0.00499 -0.00154 0.00034 -0.01137 0.00165 R6 A1 A2 A3 A4 R6 0.49533 A1 0.00024 0.25372 A2 -0.00507 -0.00298 0.16330 A3 -0.00341 -0.00272 0.00266 0.15829 A4 -0.01272 0.00433 -0.00069 0.00325 0.25670 A5 -0.01514 0.00305 0.00065 -0.00164 0.01349 A6 -0.01499 -0.00167 0.00377 -0.00134 0.01092 A7 -0.01878 -0.00601 0.00824 -0.01059 0.02297 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 0.02397 0.00192 -0.00658 0.00251 -0.01903 D5 -0.02397 -0.00192 0.00658 -0.00251 0.01903 D6 0.00165 -0.00591 0.00363 0.00077 -0.00467 A5 A6 A7 D1 D2 A5 0.17167 A6 0.00682 0.16267 A7 0.00021 -0.00258 0.10708 D1 0.00000 0.00000 -0.00000 0.02224 D2 0.00000 0.00000 -0.00000 0.00000 0.02224 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.01059 -0.01074 0.01227 -0.00000 -0.00000 D5 0.01059 0.01074 -0.01227 0.00000 0.00000 D6 -0.00679 -0.00538 -0.00214 0.00000 0.00000 D3 D4 D5 D6 D3 0.04476 D4 -0.00000 0.01545 D5 0.00000 -0.00821 0.01545 D6 -0.00000 0.00030 -0.00030 0.01227 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.02224 0.03840 0.05481 0.12013 Eigenvalues --- 0.15671 0.16311 0.22707 0.25433 0.33049 Eigenvalues --- 0.41021 0.47116 0.49957 0.55894 1.10622 RFO step: Lambda=-2.02176906D-05 EMin= 7.23545547D-03 Quartic linear search produced a step of -0.05035. Iteration 1 RMS(Cart)= 0.00341128 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 ClnCor: largest displacement from symmetrization is 3.46D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56903 0.00097 -0.00012 0.00202 0.00190 2.57093 R2 2.24966 -0.00083 -0.00005 -0.00066 -0.00070 2.24895 R3 2.08955 0.00003 0.00002 0.00005 0.00006 2.08961 R4 2.71735 -0.00082 -0.00020 -0.00148 -0.00167 2.71568 R5 1.92837 -0.00110 -0.00052 -0.00165 -0.00222 1.92615 R6 1.92837 -0.00110 -0.00052 -0.00165 -0.00222 1.92615 A1 2.13250 -0.00080 -0.00044 -0.00270 -0.00315 2.12935 A2 1.96751 0.00040 0.00081 0.00055 0.00135 1.96886 A3 2.18318 0.00040 -0.00036 0.00216 0.00180 2.18497 A4 2.02268 -0.00024 0.00077 -0.00171 -0.00094 2.02174 A5 1.87036 -0.00066 0.00001 -0.00487 -0.00483 1.86552 A6 1.87036 -0.00032 0.00001 -0.00466 -0.00483 1.86552 A7 1.89122 0.00037 -0.00220 0.00373 0.00156 1.89278 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.01342 -0.00003 -0.00126 -0.00020 -0.00147 1.01195 D5 -1.01342 0.00003 0.00126 0.00020 0.00147 -1.01195 D6 -2.01298 0.00052 0.00104 0.00607 0.00733 -2.00565 Item Value Threshold Converged? Maximum Force 0.001102 0.000002 NO RMS Force 0.000593 0.000001 NO Maximum Displacement 0.006745 0.000006 NO RMS Displacement 0.003456 0.000004 NO Predicted change in Energy=-1.078646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012340 -0.000000 0.024790 2 8 0 -0.008570 0.000000 1.385105 3 7 0 1.275072 -0.000000 2.031204 4 1 0 1.772033 0.826946 1.702406 5 1 0 1.772033 -0.826946 1.702406 6 8 0 -0.987074 0.000000 -0.621353 7 1 0 1.038127 -0.000000 -0.388128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.360476 0.000000 3 N 2.370694 1.437074 0.000000 4 H 2.568026 1.988735 1.019274 0.000000 5 H 2.568026 1.988735 1.019274 1.653893 0.000000 6 O 1.190096 2.232340 3.486167 3.700860 3.700860 7 H 1.105776 2.059109 2.430908 2.364909 2.364909 6 7 6 O 0.000000 7 H 2.038586 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350073 -0.638213 0.000000 2 8 0 0.000000 0.676452 -0.000000 3 7 0 -1.411024 0.948838 -0.000000 4 1 0 -1.799750 0.497207 0.826946 5 1 0 -1.799750 0.497207 -0.826946 6 8 0 1.487607 -0.987990 0.000000 7 1 0 -0.524628 -1.314703 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.9720485 4.7413708 4.4352623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 119.2628925544 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.95D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634759/Gau-140678.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000109 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=48407935. 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) = -245.131250101 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000340408 0.000000000 -0.000628310 2 8 -0.000310121 0.000000000 0.000320980 3 7 0.000274843 -0.000000000 -0.000164045 4 1 0.000083528 -0.000130288 0.000155233 5 1 0.000083528 0.000130288 0.000155233 6 8 0.000230028 0.000000000 0.000112987 7 1 -0.000021400 0.000000000 0.000047922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628310 RMS 0.000215676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465519 RMS 0.000193226 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.31D-06 DEPred=-1.08D-05 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 3.3629D-01 3.5465D-02 Trust test= 8.63D-01 RLast= 1.18D-02 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.50098 R2 0.02132 1.08913 R3 0.00009 -0.00054 0.33062 R4 0.01855 -0.00096 -0.00279 0.44532 R5 0.00477 -0.00657 -0.00070 -0.00384 0.48278 R6 0.00477 -0.00657 -0.00070 -0.00384 0.01162 A1 0.01864 -0.00952 -0.00128 0.01702 -0.00814 A2 0.00131 -0.00405 0.00085 -0.01646 -0.00673 A3 -0.01143 0.00314 0.00087 -0.01342 -0.00151 A4 0.02338 -0.00680 -0.00150 0.02952 -0.01119 A5 0.02665 -0.01347 -0.00165 0.02633 -0.02024 A6 0.02487 -0.02093 -0.00020 -0.00710 -0.02780 A7 -0.02209 0.00197 0.00165 -0.02470 -0.01932 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 -0.00659 0.00629 -0.00004 -0.00374 0.02375 D5 0.00659 -0.00629 0.00004 0.00374 -0.02375 D6 -0.00269 -0.00937 0.00206 -0.04619 -0.00921 R6 A1 A2 A3 A4 R6 0.48278 A1 -0.00814 0.24788 A2 -0.00673 -0.00715 0.16729 A3 -0.00151 -0.00408 0.00606 0.16029 A4 -0.01119 0.00830 -0.00689 -0.00182 0.26518 A5 -0.02024 -0.00089 -0.00523 -0.00509 0.01960 A6 -0.02780 -0.01877 0.00508 0.00213 0.00416 A7 -0.01932 -0.01491 0.01553 -0.00547 0.01036 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 0.02375 0.00438 -0.00726 0.00216 -0.01708 D5 -0.02375 -0.00438 0.00726 -0.00216 0.01708 D6 -0.00921 -0.02362 0.01384 0.01064 -0.02254 A5 A6 A7 D1 D2 A5 0.16993 A6 -0.01184 0.13660 A7 -0.01357 -0.00533 0.11589 D1 -0.00000 -0.00000 0.00000 0.02224 D2 -0.00000 -0.00000 0.00000 0.00000 0.02224 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00743 -0.00712 0.01300 -0.00000 -0.00000 D5 0.00743 0.00712 -0.01300 0.00000 0.00000 D6 -0.02973 -0.01400 0.01432 0.00000 0.00000 D3 D4 D5 D6 D3 0.04476 D4 -0.00000 0.01484 D5 0.00000 -0.00760 0.01484 D6 0.00000 0.00066 -0.00066 0.03365 ITU= 1 1 1 0 Eigenvalues --- 0.00724 0.02224 0.03841 0.05902 0.12220 Eigenvalues --- 0.15643 0.17093 0.22563 0.25980 0.33059 Eigenvalues --- 0.44545 0.47116 0.49857 0.52274 1.09035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.83840262D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79862 0.20138 Iteration 1 RMS(Cart)= 0.00118952 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 5.53D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57093 0.00047 -0.00038 0.00119 0.00081 2.57173 R2 2.24895 -0.00025 0.00014 -0.00038 -0.00024 2.24871 R3 2.08961 -0.00004 -0.00001 -0.00008 -0.00009 2.08952 R4 2.71568 0.00046 0.00034 0.00039 0.00072 2.71640 R5 1.92615 -0.00012 0.00045 -0.00066 -0.00021 1.92594 R6 1.92615 -0.00012 0.00045 -0.00066 -0.00021 1.92594 A1 2.12935 0.00007 0.00063 -0.00066 -0.00002 2.12933 A2 1.96886 -0.00007 -0.00027 0.00004 -0.00023 1.96863 A3 2.18497 0.00000 -0.00036 0.00061 0.00025 2.18523 A4 2.02174 0.00021 0.00019 0.00022 0.00041 2.02215 A5 1.86552 0.00025 0.00097 0.00025 0.00122 1.86674 A6 1.86552 0.00011 0.00097 0.00021 0.00122 1.86674 A7 1.89278 -0.00010 -0.00031 0.00069 0.00037 1.89315 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.01195 0.00003 0.00030 0.00051 0.00081 1.01276 D5 -1.01195 -0.00003 -0.00030 -0.00051 -0.00081 -1.01276 D6 -2.00565 -0.00021 -0.00148 -0.00071 -0.00222 -2.00787 Item Value Threshold Converged? Maximum Force 0.000466 0.000002 NO RMS Force 0.000193 0.000001 NO Maximum Displacement 0.002417 0.000006 NO RMS Displacement 0.001196 0.000004 NO Predicted change in Energy=-9.194376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011807 -0.000000 0.023987 2 8 0 -0.008653 0.000000 1.384736 3 7 0 1.275280 -0.000000 2.031108 4 1 0 1.772887 0.826966 1.703685 5 1 0 1.772887 -0.826966 1.703685 6 8 0 -0.987730 0.000000 -0.621728 7 1 0 1.037506 -0.000000 -0.389024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.360903 0.000000 3 N 2.371687 1.437456 0.000000 4 H 2.570342 1.989845 1.019162 0.000000 5 H 2.570342 1.989845 1.019162 1.653932 0.000000 6 O 1.189968 2.232597 3.486941 3.703029 3.703029 7 H 1.105729 2.059289 2.431784 2.367295 2.367295 6 7 6 O 0.000000 7 H 2.038562 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350428 -0.638654 0.000000 2 8 0 0.000000 0.676358 -0.000000 3 7 0 -1.411337 0.949137 0.000000 4 1 0 -1.801126 0.498712 0.826966 5 1 0 -1.801126 0.498712 -0.826966 6 8 0 1.487913 -0.988155 -0.000000 7 1 0 -0.524264 -1.315079 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.9766605 4.7386036 4.4328822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 119.2401042325 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.97D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634759/Gau-140678.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000027 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=48407935. 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) = -245.131251206 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 -0.000117759 -0.000000000 -0.000309143 2 8 -0.000021072 -0.000000000 0.000224585 3 7 0.000037304 -0.000000000 -0.000077494 4 1 -0.000000378 -0.000056934 0.000029803 5 1 -0.000000378 0.000056934 0.000029803 6 8 0.000104054 0.000000000 0.000064393 7 1 -0.000001772 -0.000000000 0.000038053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309143 RMS 0.000095718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206639 RMS 0.000062025 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.10D-06 DEPred=-9.19D-07 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-03 DXNew= 3.3629D-01 9.9245D-03 Trust test= 1.20D+00 RLast= 3.31D-03 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.41514 R2 0.07134 1.06013 R3 0.00627 -0.00415 0.33017 R4 -0.01520 0.01936 -0.00000 0.45620 R5 0.02973 -0.02120 -0.00250 0.00305 0.47583 R6 0.02973 -0.02120 -0.00250 0.00305 0.00467 A1 0.01340 -0.00633 -0.00093 0.01229 -0.00631 A2 0.01988 -0.01499 -0.00043 -0.00271 -0.01242 A3 -0.01606 0.00568 0.00116 -0.01598 0.00030 A4 0.01813 -0.00332 -0.00086 0.04624 -0.01183 A5 -0.01174 0.00903 0.00116 0.01302 -0.00899 A6 -0.01320 0.00110 0.00243 -0.02899 -0.01492 A7 -0.03729 0.01011 0.00250 -0.03891 -0.01243 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 0.00752 -0.00127 -0.00086 0.00996 0.01775 D5 -0.00752 0.00127 0.00086 -0.00996 -0.01775 D6 0.00057 -0.01146 0.00164 -0.05726 -0.00813 R6 A1 A2 A3 A4 R6 0.47583 A1 -0.00631 0.24806 A2 -0.01242 -0.00693 0.16504 A3 0.00030 -0.00428 0.00685 0.16006 A4 -0.01183 0.00575 -0.00084 -0.00281 0.27943 A5 -0.00899 -0.00346 0.00354 -0.00708 0.01837 A6 -0.01492 -0.02030 0.01126 0.00047 -0.00420 A7 -0.01243 -0.01481 0.01643 -0.00606 0.00248 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 0.01775 0.00452 -0.00811 0.00274 -0.00963 D5 -0.01775 -0.00452 0.00811 -0.00274 0.00963 D6 -0.00813 -0.02189 0.00954 0.01126 -0.03241 A5 A6 A7 D1 D2 A5 0.15257 A6 -0.02974 0.12125 A7 -0.02032 -0.00889 0.11581 D1 -0.00000 -0.00000 0.00000 0.02224 D2 -0.00000 -0.00000 0.00000 0.00000 0.02224 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00065 -0.00307 0.01305 0.00000 0.00000 D5 0.00065 0.00307 -0.01305 -0.00000 -0.00000 D6 -0.02939 -0.00923 0.01942 0.00000 0.00000 D3 D4 D5 D6 D3 0.04476 D4 -0.00000 0.01521 D5 0.00000 -0.00797 0.01521 D6 0.00000 -0.00367 0.00367 0.03990 ITU= 1 1 1 1 0 Eigenvalues --- 0.00724 0.02224 0.03841 0.05648 0.12177 Eigenvalues --- 0.15229 0.16694 0.22853 0.26434 0.32958 Eigenvalues --- 0.39742 0.47116 0.47730 0.50199 1.06984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.36667736D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34605 -0.31292 -0.03313 Iteration 1 RMS(Cart)= 0.00021157 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 4.05D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57173 0.00021 0.00034 0.00028 0.00062 2.57236 R2 2.24871 -0.00012 -0.00011 -0.00008 -0.00018 2.24853 R3 2.08952 -0.00002 -0.00003 -0.00004 -0.00007 2.08946 R4 2.71640 0.00002 0.00019 -0.00014 0.00005 2.71645 R5 1.92594 -0.00006 -0.00015 -0.00004 -0.00019 1.92575 R6 1.92594 -0.00006 -0.00015 -0.00004 -0.00019 1.92575 A1 2.12933 0.00003 -0.00011 0.00019 0.00007 2.12940 A2 1.96863 -0.00005 -0.00003 -0.00036 -0.00039 1.96824 A3 2.18523 0.00002 0.00015 0.00017 0.00032 2.18554 A4 2.02215 -0.00003 0.00011 -0.00036 -0.00025 2.02190 A5 1.86674 0.00004 0.00026 0.00002 0.00029 1.86703 A6 1.86674 0.00002 0.00026 0.00003 0.00029 1.86703 A7 1.89315 -0.00003 0.00018 -0.00013 0.00005 1.89320 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.01276 -0.00000 0.00023 -0.00006 0.00017 1.01293 D5 -1.01276 0.00000 -0.00023 0.00006 -0.00017 -1.01293 D6 -2.00787 -0.00003 -0.00053 0.00002 -0.00050 -2.00837 Item Value Threshold Converged? Maximum Force 0.000207 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.000459 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-1.182616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011673 -0.000000 0.023827 2 8 0 -0.008777 0.000000 1.384907 3 7 0 1.275353 -0.000000 2.030952 4 1 0 1.772990 0.826901 1.703719 5 1 0 1.772990 -0.826901 1.703719 6 8 0 -0.987743 0.000000 -0.621897 7 1 0 1.037495 -0.000000 -0.388781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361233 0.000000 3 N 2.371800 1.437485 0.000000 4 H 2.570611 1.990000 1.019063 0.000000 5 H 2.570611 1.990000 1.019063 1.653801 0.000000 6 O 1.189870 2.232854 3.487006 3.703228 3.703228 7 H 1.105693 2.059285 2.431395 2.367123 2.367123 6 7 6 O 0.000000 7 H 2.038610 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350572 -0.638718 -0.000000 2 8 0 0.000000 0.676598 0.000000 3 7 0 -1.411447 0.948963 0.000000 4 1 0 -1.801302 0.498699 0.826901 5 1 0 -1.801302 0.498699 -0.826901 6 8 0 1.487953 -0.988224 -0.000000 7 1 0 -0.524326 -1.314818 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.9615625 4.7382388 4.4324272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 119.2349007034 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.97D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634759/Gau-140678.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000019 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=48407935. 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) = -245.131251338 A.U. after 7 cycles NFock= 7 Conv=0.54D-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 -0.000033668 0.000000000 -0.000065790 2 8 0.000040917 -0.000000000 0.000057166 3 7 -0.000055069 -0.000000000 0.000001443 4 1 0.000009369 0.000011552 -0.000007911 5 1 0.000009369 -0.000011552 -0.000007911 6 8 0.000023608 -0.000000000 0.000019050 7 1 0.000005475 -0.000000000 0.000003953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065790 RMS 0.000026701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042909 RMS 0.000016196 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.33D-07 DEPred=-1.18D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.14D-03 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35815 R2 0.10885 1.03578 R3 0.00539 -0.00409 0.33083 R4 0.01387 0.00211 -0.00478 0.47567 R5 0.02376 -0.01911 0.00023 -0.01846 0.48940 R6 0.02376 -0.01911 0.00023 -0.01846 0.01824 A1 0.00482 -0.00052 -0.00106 0.01117 -0.00513 A2 0.02558 -0.02013 0.00048 -0.01051 -0.01012 A3 -0.02879 0.01329 0.00173 -0.01440 0.00174 A4 0.01824 -0.00526 -0.00018 0.03605 -0.01037 A5 -0.01335 0.01141 -0.00039 0.02191 -0.01342 A6 -0.01784 0.00559 0.00174 -0.02244 -0.01470 A7 -0.02259 0.00156 0.00176 -0.03399 -0.01339 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 -0.00027 0.00277 -0.00004 0.00587 0.01819 D5 0.00027 -0.00277 0.00004 -0.00587 -0.01819 D6 -0.00438 -0.00792 0.00303 -0.06110 -0.00129 R6 A1 A2 A3 A4 R6 0.48940 A1 -0.00513 0.24842 A2 -0.01012 -0.00851 0.16739 A3 0.00174 -0.00678 0.00974 0.15828 A4 -0.01037 0.00252 0.00057 -0.00136 0.27632 A5 -0.01342 -0.00206 -0.00003 -0.00964 0.01478 A6 -0.01470 -0.01713 0.00870 -0.00217 -0.00440 A7 -0.01339 -0.01078 0.01428 -0.00419 0.00548 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 0.01819 0.00082 -0.00526 0.00258 -0.01006 D5 -0.01819 -0.00082 0.00526 -0.00258 0.01006 D6 -0.00129 -0.01939 0.01120 0.01118 -0.02719 A5 A6 A7 D1 D2 A5 0.15746 A6 -0.02562 0.12396 A7 -0.01689 -0.00892 0.10796 D1 0.00000 0.00000 0.00000 0.02224 D2 0.00000 0.00000 0.00000 0.00000 0.02224 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00472 -0.00522 0.01679 0.00000 0.00000 D5 0.00472 0.00522 -0.01679 -0.00000 -0.00000 D6 -0.03090 -0.01156 0.01452 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.04476 D4 0.00000 0.01479 D5 -0.00000 -0.00755 0.01479 D6 -0.00000 -0.00074 0.00074 0.03891 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00724 0.02224 0.03841 0.05708 0.12283 Eigenvalues --- 0.14378 0.16640 0.23320 0.26726 0.32850 Eigenvalues --- 0.34710 0.47116 0.47880 0.53271 1.05430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.12450342D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.11099 -0.11099 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.08D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57236 0.00004 0.00007 0.00007 0.00014 2.57250 R2 2.24853 -0.00003 -0.00002 -0.00003 -0.00005 2.24848 R3 2.08946 0.00000 -0.00001 0.00001 0.00001 2.08946 R4 2.71645 -0.00004 0.00001 -0.00010 -0.00009 2.71636 R5 1.92575 0.00002 -0.00002 0.00004 0.00002 1.92577 R6 1.92575 0.00002 -0.00002 0.00004 0.00002 1.92577 A1 2.12940 -0.00000 0.00001 -0.00001 -0.00000 2.12940 A2 1.96824 -0.00001 -0.00004 -0.00002 -0.00007 1.96817 A3 2.18554 0.00001 0.00004 0.00003 0.00007 2.18561 A4 2.02190 0.00001 -0.00003 0.00006 0.00003 2.02192 A5 1.86703 -0.00000 0.00003 -0.00001 0.00002 1.86704 A6 1.86703 0.00000 0.00003 -0.00001 0.00002 1.86704 A7 1.89320 -0.00000 0.00001 -0.00003 -0.00002 1.89317 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 1.01293 -0.00000 0.00002 -0.00002 -0.00000 1.01292 D5 -1.01293 0.00000 -0.00002 0.00002 0.00000 -1.01292 D6 -2.00837 0.00000 -0.00006 0.00004 -0.00002 -2.00839 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.398653D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011659 -0.000000 0.023782 2 8 0 -0.008751 0.000000 1.384938 3 7 0 1.275338 -0.000000 2.030958 4 1 0 1.772997 0.826902 1.703728 5 1 0 1.772997 -0.826902 1.703728 6 8 0 -0.987756 0.000000 -0.621898 7 1 0 1.037500 -0.000000 -0.388789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361309 0.000000 3 N 2.371843 1.437438 0.000000 4 H 2.570661 1.989980 1.019074 0.000000 5 H 2.570661 1.989980 1.019074 1.653804 0.000000 6 O 1.189846 2.232900 3.487010 3.703250 3.703250 7 H 1.105697 2.059308 2.431408 2.367140 2.367140 6 7 6 O 0.000000 7 H 2.038628 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350562 -0.638777 -0.000000 2 8 0 0.000000 0.676619 -0.000000 3 7 0 -1.411386 0.949045 0.000000 4 1 0 -1.801287 0.498798 0.826902 5 1 0 -1.801287 0.498798 -0.826902 6 8 0 1.487913 -0.988300 -0.000000 7 1 0 -0.524399 -1.314801 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.9609934 4.7381673 4.4323605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 119.2343276778 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.97D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634759/Gau-140678.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 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=48407935. 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) = -245.131251346 A.U. after 5 cycles NFock= 5 Conv=0.79D-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 -0.000005637 0.000000000 -0.000007922 2 8 0.000015923 -0.000000000 0.000012262 3 7 -0.000028547 0.000000000 -0.000002861 4 1 0.000005759 0.000005731 -0.000003797 5 1 0.000005759 -0.000005731 -0.000003797 6 8 0.000004080 -0.000000000 0.000005141 7 1 0.000002662 -0.000000000 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028547 RMS 0.000008545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020046 RMS 0.000005772 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= -7.79D-09 DEPred=-6.40D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.08D-04 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38912 R2 0.10907 1.02338 R3 -0.00191 0.00122 0.33032 R4 0.07009 -0.04396 0.00209 0.40065 R5 -0.00171 0.00068 -0.00218 0.01349 0.47725 R6 -0.00171 0.00068 -0.00218 0.01349 0.00609 A1 0.01259 -0.00454 -0.00115 0.01195 -0.00614 A2 0.02547 -0.02304 0.00175 -0.01923 -0.00508 A3 -0.03535 0.01946 0.00053 -0.00133 -0.00331 A4 0.03783 -0.01439 -0.00036 0.03698 -0.00889 A5 -0.01522 0.01268 -0.00025 0.01965 -0.01227 A6 -0.02073 0.00797 0.00163 -0.02164 -0.01532 A7 -0.00952 -0.00859 0.00293 -0.05120 -0.00675 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 -0.00220 0.00403 0.00015 0.00913 0.01772 D5 0.00220 -0.00403 -0.00015 -0.00913 -0.01772 D6 -0.00512 -0.00655 0.00273 -0.05659 -0.00406 R6 A1 A2 A3 A4 R6 0.47725 A1 -0.00614 0.24819 A2 -0.00508 -0.00987 0.16787 A3 -0.00331 -0.00686 0.01137 0.15632 A4 -0.00889 0.00499 0.00015 -0.00013 0.28505 A5 -0.01227 -0.00085 0.00017 -0.00942 0.01392 A6 -0.01532 -0.01619 0.00888 -0.00252 -0.00495 A7 -0.00675 -0.00968 0.01195 -0.00142 0.00446 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 0.01772 -0.00000 -0.00430 0.00243 -0.00806 D5 -0.01772 0.00000 0.00430 -0.00243 0.00806 D6 -0.00406 -0.01972 0.01102 0.01038 -0.02632 A5 A6 A7 D1 D2 A5 0.15663 A6 -0.02593 0.12381 A7 -0.01822 -0.00931 0.10333 D1 0.00000 -0.00000 0.00000 0.02224 D2 0.00000 -0.00000 0.00000 0.00000 0.02224 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 -0.00414 -0.00520 0.01748 0.00000 0.00000 D5 0.00414 0.00520 -0.01748 -0.00000 -0.00000 D6 -0.03005 -0.01129 0.01604 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.04476 D4 0.00000 0.01539 D5 -0.00000 -0.00815 0.01539 D6 -0.00000 -0.00159 0.00159 0.03798 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00724 0.02224 0.03841 0.05653 0.11673 Eigenvalues --- 0.13684 0.16515 0.23325 0.27036 0.32807 Eigenvalues --- 0.33236 0.47116 0.47911 0.49342 1.04409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.75867145D-09. 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= 7.23545547D-03 Quartic linear search produced a step of 0.34668. Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57250 0.00000 0.00005 -0.00002 0.00003 2.57253 R2 2.24848 -0.00001 -0.00002 0.00000 -0.00002 2.24847 R3 2.08946 0.00000 0.00000 0.00001 0.00001 2.08947 R4 2.71636 -0.00002 -0.00003 -0.00004 -0.00007 2.71630 R5 1.92577 0.00001 0.00001 0.00001 0.00002 1.92579 R6 1.92577 0.00001 0.00001 0.00001 0.00002 1.92579 A1 2.12940 -0.00000 -0.00000 -0.00001 -0.00001 2.12940 A2 1.96817 -0.00000 -0.00002 -0.00000 -0.00003 1.96815 A3 2.18561 0.00000 0.00002 0.00001 0.00003 2.18564 A4 2.02192 -0.00000 0.00001 -0.00002 -0.00001 2.02192 A5 1.86704 0.00000 0.00001 0.00002 0.00002 1.86707 A6 1.86704 0.00000 0.00001 0.00002 0.00002 1.86707 A7 1.89317 -0.00000 -0.00001 -0.00003 -0.00004 1.89314 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.01292 -0.00000 -0.00000 -0.00001 -0.00001 1.01291 D5 -1.01292 0.00000 0.00000 0.00001 0.00001 -1.01291 D6 -2.00839 0.00000 -0.00001 -0.00001 -0.00002 -2.00841 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.038527D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011661 -0.000000 0.023780 2 8 0 -0.008750 0.000000 1.384952 3 7 0 1.275313 -0.000000 2.030945 4 1 0 1.772997 0.826900 1.703713 5 1 0 1.772997 -0.826900 1.703713 6 8 0 -0.987752 0.000000 -0.621890 7 1 0 1.037517 -0.000000 -0.388766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361325 0.000000 3 N 2.371820 1.437402 0.000000 4 H 2.570651 1.989974 1.019085 0.000000 5 H 2.570651 1.989974 1.019085 1.653800 0.000000 6 O 1.189838 2.232904 3.486975 3.703232 3.703232 7 H 1.105701 2.059308 2.431367 2.367100 2.367100 6 7 6 O 0.000000 7 H 2.038642 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350551 -0.638787 -0.000000 2 8 0 0.000000 0.676630 0.000000 3 7 0 -1.411350 0.949052 0.000000 4 1 0 -1.801280 0.498801 0.826900 5 1 0 -1.801280 0.498801 -0.826900 6 8 0 1.487893 -0.988313 -0.000000 7 1 0 -0.524439 -1.314780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.9603620 4.7382421 4.4324205 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 119.2348662688 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.97D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634759/Gau-140678.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000006 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=48407935. 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) = -245.131251347 A.U. after 5 cycles NFock= 5 Conv=0.45D-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 0.000000669 0.000000000 0.000006076 2 8 0.000004672 0.000000000 -0.000002511 3 7 -0.000003008 0.000000000 -0.000000936 4 1 -0.000000097 0.000000510 -0.000000078 5 1 -0.000000097 -0.000000510 -0.000000078 6 8 -0.000001673 -0.000000000 -0.000001913 7 1 -0.000000466 -0.000000000 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003484 RMS 0.000001391 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= -1.09D-09 DEPred=-1.04D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.09D-04 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37334 R2 0.10633 1.03621 R3 0.00371 -0.00290 0.33039 R4 0.05245 -0.03594 0.00524 0.34358 R5 0.01948 -0.01142 -0.00295 0.03220 0.47265 R6 0.01948 -0.01142 -0.00295 0.03220 0.00149 A1 0.00866 0.00068 -0.00184 0.01370 -0.00693 A2 0.02979 -0.02635 0.00208 -0.02552 -0.00400 A3 -0.02921 0.01139 0.00192 -0.00382 -0.00033 A4 0.02026 0.00174 -0.00196 0.04767 -0.01212 A5 -0.01891 0.01486 -0.00054 0.02480 -0.01449 A6 -0.02888 0.01572 0.00022 -0.00637 -0.02163 A7 -0.02186 0.00136 0.00218 -0.05192 -0.00640 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 -0.00337 0.00593 -0.00024 0.01304 0.01460 D5 0.00337 -0.00593 0.00024 -0.01304 -0.01460 D6 -0.01035 0.00052 0.00140 -0.04421 -0.00907 R6 A1 A2 A3 A4 R6 0.47265 A1 -0.00693 0.24954 A2 -0.00400 -0.01074 0.16739 A3 -0.00033 -0.00972 0.01223 0.15992 A4 -0.01212 0.00822 0.00329 -0.00528 0.29334 A5 -0.01449 -0.00087 0.00127 -0.00949 0.01209 A6 -0.02163 -0.01492 0.01107 -0.00468 -0.00496 A7 -0.00640 -0.00672 0.01222 -0.00446 0.00680 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 0.01460 -0.00062 -0.00343 0.00165 -0.00446 D5 -0.01460 0.00062 0.00343 -0.00165 0.00446 D6 -0.00907 -0.01790 0.01220 0.00769 -0.02366 A5 A6 A7 D1 D2 A5 0.15621 A6 -0.02731 0.12122 A7 -0.01888 -0.00815 0.10342 D1 0.00000 0.00000 -0.00000 0.02224 D2 0.00000 0.00000 -0.00000 0.00000 0.02224 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 -0.00373 -0.00457 0.01926 -0.00000 -0.00000 D5 0.00373 0.00457 -0.01926 0.00000 0.00000 D6 -0.03129 -0.01282 0.01849 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.04476 D4 -0.00000 0.01635 D5 0.00000 -0.00912 0.01635 D6 -0.00000 -0.00141 0.00141 0.03771 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00724 0.02224 0.03841 0.05638 0.11663 Eigenvalues --- 0.13746 0.16468 0.23218 0.26491 0.32649 Eigenvalues --- 0.33183 0.41314 0.47116 0.50406 1.05488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-9.81072786D-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= 7.23545547D-03 Quartic linear search produced a step of 0.00103. Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.23D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57253 -0.00000 0.00000 -0.00001 -0.00001 2.57252 R2 2.24847 0.00000 -0.00000 0.00000 0.00000 2.24847 R3 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 R4 2.71630 -0.00000 -0.00000 -0.00001 -0.00001 2.71629 R5 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 R6 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A1 2.12940 0.00000 -0.00000 0.00000 0.00000 2.12940 A2 1.96815 0.00000 -0.00000 0.00000 0.00000 1.96815 A3 2.18564 -0.00000 0.00000 -0.00001 -0.00001 2.18564 A4 2.02192 0.00000 -0.00000 0.00001 0.00001 2.02192 A5 1.86707 -0.00000 0.00000 -0.00000 -0.00000 1.86707 A6 1.86707 -0.00000 0.00000 -0.00000 -0.00000 1.86707 A7 1.89314 0.00000 -0.00000 0.00000 0.00000 1.89314 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 1.01291 0.00000 -0.00000 0.00000 0.00000 1.01291 D5 -1.01291 -0.00000 0.00000 -0.00000 -0.00000 -1.01291 D6 -2.00841 0.00000 -0.00000 0.00000 0.00000 -2.00841 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.659254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011661 -0.000000 0.023782 2 8 0 -0.008744 0.000000 1.384949 3 7 0 1.275311 -0.000000 2.030946 4 1 0 1.772997 0.826901 1.703716 5 1 0 1.772997 -0.826901 1.703716 6 8 0 -0.987753 0.000000 -0.621889 7 1 0 1.037514 -0.000000 -0.388771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361320 0.000000 3 N 2.371818 1.437397 0.000000 4 H 2.570651 1.989970 1.019086 0.000000 5 H 2.570651 1.989970 1.019086 1.653803 0.000000 6 O 1.189840 2.232903 3.486975 3.703234 3.703234 7 H 1.105701 2.059306 2.431374 2.367109 2.367109 6 7 6 O 0.000000 7 H 2.038639 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350547 -0.638787 0.000000 2 8 0 0.000000 0.676625 0.000000 3 7 0 -1.411342 0.949062 -0.000000 4 1 0 -1.801276 0.498815 0.826901 5 1 0 -1.801276 0.498815 -0.826901 6 8 0 1.487889 -0.988321 0.000000 7 1 0 -0.524442 -1.314781 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.9609592 4.7382425 4.4324259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 119.2349957063 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.97D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634759/Gau-140678.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000003 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=48407935. 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) = -245.131251347 A.U. after 4 cycles NFock= 4 Conv=0.44D-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 0.000000468 0.000000000 0.000001169 2 8 0.000000544 -0.000000000 -0.000000199 3 7 0.000000001 -0.000000000 -0.000001411 4 1 -0.000000187 -0.000000370 0.000000293 5 1 -0.000000187 0.000000370 0.000000293 6 8 -0.000000514 -0.000000000 -0.000000011 7 1 -0.000000125 -0.000000000 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001411 RMS 0.000000474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000840 RMS 0.000000357 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= -5.18D-11 DEPred=-5.66D-11 R= 9.15D-01 Trust test= 9.15D-01 RLast= 2.04D-05 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34758 R2 0.12453 1.02585 R3 0.00294 -0.00321 0.33076 R4 0.01516 -0.01661 0.00665 0.30309 R5 0.00639 -0.00294 -0.00250 0.01842 0.48800 R6 0.00639 -0.00294 -0.00250 0.01842 0.01684 A1 0.01359 0.00024 -0.00252 0.01662 -0.00119 A2 0.03481 -0.03129 0.00288 -0.01339 -0.00448 A3 -0.03257 0.01109 0.00273 -0.00266 -0.00597 A4 0.03383 -0.00047 -0.00410 0.04798 -0.00147 A5 -0.00714 0.00744 -0.00071 0.03788 -0.02105 A6 -0.01284 0.00664 -0.00044 0.00592 -0.02823 A7 -0.00333 -0.00906 0.00148 -0.03163 -0.01003 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 -0.00381 0.00662 -0.00036 0.00768 0.01423 D5 0.00381 -0.00662 0.00036 -0.00768 -0.01423 D6 -0.00615 -0.00059 0.00088 -0.04671 -0.00842 R6 A1 A2 A3 A4 R6 0.48800 A1 -0.00119 0.25092 A2 -0.00448 -0.01514 0.16845 A3 -0.00597 -0.01320 0.01558 0.16322 A4 -0.00147 0.01454 -0.00365 -0.01184 0.31240 A5 -0.02105 -0.00396 0.00103 -0.00571 0.00439 A6 -0.02823 -0.01642 0.01002 -0.00164 -0.00957 A7 -0.01003 -0.00957 0.00941 -0.00140 0.00018 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 0.01423 0.00033 -0.00294 0.00085 0.00033 D5 -0.01423 -0.00033 0.00294 -0.00085 -0.00033 D6 -0.00842 -0.01538 0.01105 0.00631 -0.01864 A5 A6 A7 D1 D2 A5 0.15786 A6 -0.02644 0.12091 A7 -0.01968 -0.00915 0.09818 D1 0.00000 0.00000 -0.00000 0.02224 D2 0.00000 0.00000 -0.00000 0.00000 0.02224 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00358 -0.00433 0.02114 -0.00000 -0.00000 D5 0.00358 0.00433 -0.02114 0.00000 0.00000 D6 -0.03252 -0.01447 0.01836 -0.00000 -0.00000 D3 D4 D5 D6 D3 0.04476 D4 -0.00000 0.01660 D5 0.00000 -0.00936 0.01660 D6 0.00000 -0.00133 0.00133 0.03730 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00724 0.02224 0.03841 0.05773 0.11691 Eigenvalues --- 0.13490 0.16049 0.23999 0.26509 0.32560 Eigenvalues --- 0.33183 0.39338 0.47116 0.51011 1.04901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-7.24316217D-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= 7.23545547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.85D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57252 -0.00000 0.00000 -0.00000 -0.00000 2.57252 R2 2.24847 0.00000 0.00000 0.00000 0.00000 2.24847 R3 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 R4 2.71629 -0.00000 0.00000 -0.00000 -0.00000 2.71628 R5 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 R6 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A1 2.12940 -0.00000 0.00000 -0.00000 -0.00000 2.12940 A2 1.96815 0.00000 0.00000 0.00000 0.00000 1.96815 A3 2.18564 -0.00000 0.00000 -0.00000 -0.00000 2.18563 A4 2.02192 -0.00000 0.00000 0.00000 0.00000 2.02192 A5 1.86707 0.00000 0.00000 0.00000 0.00000 1.86707 A6 1.86707 0.00000 0.00000 0.00000 0.00000 1.86707 A7 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 1.01291 0.00000 0.00000 0.00000 0.00000 1.01291 D5 -1.01291 -0.00000 0.00000 -0.00000 -0.00000 -1.01291 D6 -2.00841 -0.00000 0.00000 -0.00000 -0.00001 -2.00842 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.666907D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3613 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1898 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1057 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4374 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0191 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0191 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0056 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.7667 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2277 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.8477 -DE/DX = 0.0 ! ! A5 A(2,3,4) 106.9751 -DE/DX = 0.0 ! ! A6 A(2,3,5) 106.9751 -DE/DX = 0.0 ! ! A7 A(4,3,5) 108.4687 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 58.0356 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) -58.0356 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -115.0736 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011661 -0.000000 0.023782 2 8 0 -0.008744 0.000000 1.384949 3 7 0 1.275311 -0.000000 2.030946 4 1 0 1.772997 0.826901 1.703716 5 1 0 1.772997 -0.826901 1.703716 6 8 0 -0.987753 0.000000 -0.621889 7 1 0 1.037514 -0.000000 -0.388771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361320 0.000000 3 N 2.371818 1.437397 0.000000 4 H 2.570651 1.989970 1.019086 0.000000 5 H 2.570651 1.989970 1.019086 1.653803 0.000000 6 O 1.189840 2.232903 3.486975 3.703234 3.703234 7 H 1.105701 2.059306 2.431374 2.367109 2.367109 6 7 6 O 0.000000 7 H 2.038639 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350547 -0.638787 -0.000000 2 8 0 0.000000 0.676625 0.000000 3 7 0 -1.411342 0.949062 0.000000 4 1 0 -1.801276 0.498815 0.826901 5 1 0 -1.801276 0.498815 -0.826901 6 8 0 1.487889 -0.988321 -0.000000 7 1 0 -0.524442 -1.314781 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.9609592 4.7382425 4.4324259 ********************************************************************** 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 -- -19.21707 -19.14364 -14.39439 -10.32243 -1.14632 Alpha occ. eigenvalues -- -1.07067 -0.86397 -0.65382 -0.57811 -0.55935 Alpha occ. eigenvalues -- -0.48548 -0.45020 -0.42267 -0.34079 -0.32951 Alpha occ. eigenvalues -- -0.30012 Alpha virt. eigenvalues -- -0.03835 -0.01641 0.01329 0.03312 0.04507 Alpha virt. eigenvalues -- 0.05639 0.10122 0.10497 0.11723 0.12968 Alpha virt. eigenvalues -- 0.13969 0.14224 0.19012 0.22001 0.22740 Alpha virt. eigenvalues -- 0.23306 0.24455 0.27117 0.27491 0.29436 Alpha virt. eigenvalues -- 0.32549 0.35914 0.40747 0.45050 0.48400 Alpha virt. eigenvalues -- 0.51466 0.57104 0.61758 0.63666 0.65884 Alpha virt. eigenvalues -- 0.72027 0.72069 0.75474 0.76151 0.79173 Alpha virt. eigenvalues -- 0.87224 0.92479 0.93330 0.99953 1.04805 Alpha virt. eigenvalues -- 1.07513 1.08080 1.09385 1.11006 1.18306 Alpha virt. eigenvalues -- 1.20453 1.35189 1.37322 1.37735 1.45741 Alpha virt. eigenvalues -- 1.46234 1.52307 1.59842 1.61131 1.61886 Alpha virt. eigenvalues -- 1.72738 1.76089 1.76230 1.93402 1.98167 Alpha virt. eigenvalues -- 1.99176 2.09657 2.13093 2.19432 2.25597 Alpha virt. eigenvalues -- 2.35385 2.41701 2.45665 2.47203 2.52790 Alpha virt. eigenvalues -- 2.54464 2.64050 2.77052 2.77458 2.93274 Alpha virt. eigenvalues -- 3.21837 3.23263 3.30580 3.35470 3.51745 Alpha virt. eigenvalues -- 3.77504 3.87479 3.98967 4.30686 4.55280 Alpha virt. eigenvalues -- 4.83642 4.90461 4.92222 4.92715 5.00854 Alpha virt. eigenvalues -- 5.07846 5.10025 5.16135 5.31073 5.69767 Alpha virt. eigenvalues -- 6.05260 6.74059 6.82015 6.87283 6.93619 Alpha virt. eigenvalues -- 6.96308 7.02277 7.09711 7.18808 7.28341 Alpha virt. eigenvalues -- 7.44885 24.05786 35.51325 49.86440 49.93820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.618862 0.273699 -0.155852 0.000401 0.000401 0.444607 2 O 0.273699 8.020761 -0.009507 -0.036498 -0.036498 -0.032843 3 N -0.155852 -0.009507 6.904449 0.373428 0.373428 0.027204 4 H 0.000401 -0.036498 0.373428 0.460269 -0.058295 0.000287 5 H 0.000401 -0.036498 0.373428 -0.058295 0.460269 0.000287 6 O 0.444607 -0.032843 0.027204 0.000287 0.000287 7.996237 7 H 0.409943 -0.113253 0.062147 -0.002645 -0.002645 -0.048059 7 1 C 0.409943 2 O -0.113253 3 N 0.062147 4 H -0.002645 5 H -0.002645 6 O -0.048059 7 H 0.599681 Mulliken charges: 1 1 C 0.407939 2 O -0.065860 3 N -0.575297 4 H 0.263053 5 H 0.263053 6 O -0.387721 7 H 0.094833 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.502772 2 O -0.065860 3 N -0.049192 6 O -0.387721 Electronic spatial extent (au): = 279.2899 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9191 Y= -1.2575 Z= 0.0000 Tot= 4.1159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1529 YY= -27.8014 ZZ= -21.1983 XY= 3.7070 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2313 YY= -3.4172 ZZ= 3.1859 XY= 3.7070 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.2125 YYY= -4.9069 ZZZ= 0.0000 XYY= 1.4904 XXY= 2.3233 XXZ= -0.0000 XZZ= -2.7830 YZZ= 0.6283 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.4585 YYYY= -136.1001 ZZZZ= -22.6324 XXXY= 59.9922 XXXZ= 0.0000 YYYX= 66.5320 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -64.9176 XXZZ= -29.6838 YYZZ= -24.7028 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 15.8550 N-N= 1.192349957063D+02 E-N=-8.147231940547D+02 KE= 2.443261568981D+02 Symmetry A' KE= 2.329789223954D+02 Symmetry A" KE= 1.134723450264D+01 B after Tr= -0.012809 0.000000 -0.008396 Rot= 1.000000 -0.000000 0.000763 -0.000000 Ang= 0.09 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=1.36131982 B2=1.43739676 B3=1.01908624 B4=1.01908624 B5=1.18983997 B6=1.10570104 A1=115.84774033 A2=106.97510288 A3=106.97510288 A4=122.00563586 A5=112.76668689 D1=58.03556882 D2=-58.03556882 D3=180. D4=0. 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 anti-(aminooxy)metha none (2) Cs\\0,1\C,0.0116609953,0.,0.0237819792\O,-0.0087438828,0.,1.3 849488683\N,1.2753110614,0.,2.0309460374\H,1.7729970239,0.8269014274,1 .7037160297\H,1.7729970239,-0.8269014274,1.7037160297\O,-0.9877527813, 0.,-0.62188918\H,1.0375140237,0.,-0.3887714827\\Version=ES64L-G16RevC. 01\State=1-A'\HF=-245.1312513\RMSD=4.441e-09\RMSF=4.744e-07\Dipole=1.6 183396,0.,-0.0567478\Quadrupole=1.4139287,2.3686354,-3.7825642,0.,-1.6 384412,0.\PG=CS [SG(C1H1N1O2),X(H2)]\\@ The archive entry for this job was punched. A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 3 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 6.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:05:39 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-5066/634759/Gau-140678.chk" -------------------------------------- CH3O2N anti-(aminooxy)methanone (2) Cs -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0116609953,0.,0.0237819792 O,0,-0.0087438828,0.,1.3849488683 N,0,1.2753110614,0.,2.0309460374 H,0,1.7729970239,0.8269014274,1.7037160297 H,0,1.7729970239,-0.8269014274,1.7037160297 O,0,-0.9877527813,0.,-0.62188918 H,0,1.0375140237,0.,-0.3887714827 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3613 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1898 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1057 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4374 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0191 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0191 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.0056 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.7667 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2277 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.8477 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 106.9751 calculate D2E/DX2 analytically ! ! A6 A(2,3,5) 106.9751 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 108.4687 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 58.0356 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) -58.0356 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -115.0736 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 0.011661 -0.000000 0.023782 2 8 0 -0.008744 0.000000 1.384949 3 7 0 1.275311 -0.000000 2.030946 4 1 0 1.772997 0.826901 1.703716 5 1 0 1.772997 -0.826901 1.703716 6 8 0 -0.987753 0.000000 -0.621889 7 1 0 1.037514 -0.000000 -0.388771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361320 0.000000 3 N 2.371818 1.437397 0.000000 4 H 2.570651 1.989970 1.019086 0.000000 5 H 2.570651 1.989970 1.019086 1.653803 0.000000 6 O 1.189840 2.232903 3.486975 3.703234 3.703234 7 H 1.105701 2.059306 2.431374 2.367109 2.367109 6 7 6 O 0.000000 7 H 2.038639 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CHNO2),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350547 -0.638787 -0.000000 2 8 0 0.000000 0.676625 -0.000000 3 7 0 -1.411342 0.949062 0.000000 4 1 0 -1.801276 0.498815 0.826901 5 1 0 -1.801276 0.498815 -0.826901 6 8 0 1.487889 -0.988321 -0.000000 7 1 0 -0.524442 -1.314781 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.9609592 4.7382425 4.4324259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 39 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 119.2349957063 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 4.97D-04 NBF= 87 39 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 Initial guess from the checkpoint file: "/scratch/webmo-5066/634759/Gau-140678.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=48407935. 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) = -245.131251347 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -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 0.18300546D+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=48411241. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 8.38D-15 4.76D-09 XBig12= 3.10D+01 2.85D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.38D-15 4.76D-09 XBig12= 1.11D+01 9.55D-01. 21 vectors produced by pass 2 Test12= 8.38D-15 4.76D-09 XBig12= 1.22D-01 6.39D-02. 21 vectors produced by pass 3 Test12= 8.38D-15 4.76D-09 XBig12= 6.00D-04 5.83D-03. 21 vectors produced by pass 4 Test12= 8.38D-15 4.76D-09 XBig12= 2.19D-06 2.57D-04. 18 vectors produced by pass 5 Test12= 8.38D-15 4.76D-09 XBig12= 3.84D-09 1.09D-05. 6 vectors produced by pass 6 Test12= 8.38D-15 4.76D-09 XBig12= 4.32D-12 4.11D-07. 2 vectors produced by pass 7 Test12= 8.38D-15 4.76D-09 XBig12= 4.68D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 131 with 21 vectors. Isotropic polarizability for W= 0.000000 31.13 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 -- -19.21707 -19.14363 -14.39440 -10.32243 -1.14632 Alpha occ. eigenvalues -- -1.07067 -0.86397 -0.65382 -0.57811 -0.55935 Alpha occ. eigenvalues -- -0.48548 -0.45020 -0.42267 -0.34079 -0.32951 Alpha occ. eigenvalues -- -0.30012 Alpha virt. eigenvalues -- -0.03835 -0.01641 0.01329 0.03312 0.04507 Alpha virt. eigenvalues -- 0.05639 0.10122 0.10497 0.11723 0.12968 Alpha virt. eigenvalues -- 0.13969 0.14224 0.19012 0.22001 0.22740 Alpha virt. eigenvalues -- 0.23306 0.24455 0.27117 0.27491 0.29436 Alpha virt. eigenvalues -- 0.32549 0.35914 0.40747 0.45050 0.48400 Alpha virt. eigenvalues -- 0.51466 0.57104 0.61758 0.63666 0.65884 Alpha virt. eigenvalues -- 0.72027 0.72069 0.75474 0.76151 0.79173 Alpha virt. eigenvalues -- 0.87224 0.92479 0.93330 0.99953 1.04805 Alpha virt. eigenvalues -- 1.07513 1.08080 1.09385 1.11006 1.18306 Alpha virt. eigenvalues -- 1.20453 1.35189 1.37322 1.37735 1.45741 Alpha virt. eigenvalues -- 1.46234 1.52307 1.59842 1.61131 1.61886 Alpha virt. eigenvalues -- 1.72738 1.76089 1.76230 1.93402 1.98167 Alpha virt. eigenvalues -- 1.99176 2.09657 2.13093 2.19432 2.25597 Alpha virt. eigenvalues -- 2.35385 2.41701 2.45665 2.47203 2.52790 Alpha virt. eigenvalues -- 2.54464 2.64050 2.77052 2.77458 2.93274 Alpha virt. eigenvalues -- 3.21837 3.23263 3.30580 3.35470 3.51745 Alpha virt. eigenvalues -- 3.77504 3.87479 3.98967 4.30686 4.55280 Alpha virt. eigenvalues -- 4.83642 4.90461 4.92222 4.92715 5.00854 Alpha virt. eigenvalues -- 5.07846 5.10025 5.16135 5.31073 5.69767 Alpha virt. eigenvalues -- 6.05261 6.74059 6.82016 6.87283 6.93619 Alpha virt. eigenvalues -- 6.96308 7.02277 7.09711 7.18808 7.28341 Alpha virt. eigenvalues -- 7.44885 24.05786 35.51325 49.86440 49.93820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.618862 0.273699 -0.155852 0.000401 0.000401 0.444607 2 O 0.273699 8.020760 -0.009507 -0.036498 -0.036498 -0.032843 3 N -0.155852 -0.009507 6.904449 0.373428 0.373428 0.027204 4 H 0.000401 -0.036498 0.373428 0.460269 -0.058295 0.000287 5 H 0.000401 -0.036498 0.373428 -0.058295 0.460269 0.000287 6 O 0.444607 -0.032843 0.027204 0.000287 0.000287 7.996237 7 H 0.409943 -0.113253 0.062147 -0.002645 -0.002645 -0.048059 7 1 C 0.409943 2 O -0.113253 3 N 0.062147 4 H -0.002645 5 H -0.002645 6 O -0.048059 7 H 0.599681 Mulliken charges: 1 1 C 0.407938 2 O -0.065859 3 N -0.575298 4 H 0.263053 5 H 0.263053 6 O -0.387720 7 H 0.094833 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.502772 2 O -0.065859 3 N -0.049192 6 O -0.387720 APT charges: 1 1 C 1.085987 2 O -0.588635 3 N -0.020784 4 H 0.136625 5 H 0.136625 6 O -0.731024 7 H -0.018794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.067193 2 O -0.588635 3 N 0.252466 6 O -0.731024 Electronic spatial extent (au): = 279.2899 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9191 Y= -1.2575 Z= -0.0000 Tot= 4.1159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1529 YY= -27.8014 ZZ= -21.1983 XY= 3.7070 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2313 YY= -3.4172 ZZ= 3.1859 XY= 3.7070 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.2125 YYY= -4.9069 ZZZ= -0.0000 XYY= 1.4904 XXY= 2.3233 XXZ= -0.0000 XZZ= -2.7830 YZZ= 0.6283 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.4584 YYYY= -136.1001 ZZZZ= -22.6324 XXXY= 59.9922 XXXZ= 0.0000 YYYX= 66.5320 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -64.9176 XXZZ= -29.6838 YYZZ= -24.7028 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8550 N-N= 1.192349957063D+02 E-N=-8.147231894256D+02 KE= 2.443261543456D+02 Symmetry A' KE= 2.329789207190D+02 Symmetry A" KE= 1.134723362663D+01 Exact polarizability: 40.033 -6.576 31.370 -0.000 0.000 21.977 Approx polarizability: 57.008 -8.781 42.619 0.000 -0.000 30.522 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 --- 0.0009 0.0011 0.0013 1.8311 2.4997 6.8623 Low frequencies --- 168.8971 181.1006 387.8585 Diagonal vibrational polarizability: 6.8392728 7.1690951 32.6801816 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 -- 168.8968 181.1005 387.8585 Red. masses -- 1.1610 3.7626 4.5829 Frc consts -- 0.0195 0.0727 0.4062 IR Inten -- 25.3123 10.6471 12.2977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 -0.00 -0.24 0.00 0.23 -0.00 2 8 0.00 0.00 0.06 -0.00 -0.00 -0.21 0.12 0.27 -0.00 3 7 -0.00 -0.00 -0.05 -0.00 0.00 0.21 -0.00 -0.27 0.00 4 1 0.09 0.59 0.31 0.21 -0.22 0.18 0.21 -0.47 -0.01 5 1 -0.09 -0.59 0.31 -0.21 0.22 0.18 0.21 -0.47 0.01 6 8 -0.00 -0.00 0.02 0.00 0.00 0.24 -0.13 -0.17 0.00 7 1 -0.00 0.00 -0.30 0.00 -0.00 -0.73 -0.16 0.44 -0.00 4 5 6 A' A' A" Frequencies -- 615.4270 921.9535 1026.4803 Red. masses -- 9.6950 3.5284 1.6805 Frc consts -- 2.1635 1.7670 1.0433 IR Inten -- 0.5100 37.1944 0.0750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.04 -0.00 -0.07 -0.07 0.00 -0.00 -0.00 -0.23 2 8 0.13 -0.16 -0.00 0.28 -0.06 0.00 0.00 0.00 0.05 3 7 0.43 -0.24 0.00 -0.25 0.14 -0.00 -0.00 -0.00 -0.00 4 1 0.34 -0.10 0.02 0.20 -0.59 -0.14 -0.02 0.02 0.01 5 1 0.34 -0.10 -0.02 0.20 -0.59 0.14 0.02 -0.02 0.01 6 8 -0.27 0.41 0.00 -0.03 0.07 -0.00 0.00 0.00 0.06 7 1 -0.32 -0.06 0.00 -0.03 -0.11 -0.00 -0.00 -0.00 0.97 7 8 9 A' A' A" Frequencies -- 1109.2896 1150.0410 1334.1308 Red. masses -- 6.9241 1.6697 1.1174 Frc consts -- 5.0200 1.3011 1.1718 IR Inten -- 178.9715 163.0626 3.4216 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.53 -0.00 0.00 0.06 0.00 0.00 -0.00 0.01 2 8 -0.07 -0.40 0.00 0.15 -0.06 -0.00 -0.00 -0.00 0.05 3 7 0.03 0.10 0.00 -0.10 -0.09 -0.00 0.00 0.00 -0.07 4 1 0.15 -0.33 -0.14 -0.34 0.54 0.19 0.66 -0.23 0.09 5 1 0.15 -0.33 0.14 -0.34 0.54 -0.19 -0.66 0.23 0.09 6 8 -0.04 -0.07 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 7 1 0.13 0.46 0.00 -0.10 0.22 -0.00 -0.00 0.00 0.01 10 11 12 A' A' A' Frequencies -- 1389.2326 1639.9356 1840.6469 Red. masses -- 1.1280 1.0756 9.3806 Frc consts -- 1.2827 1.7043 18.7250 IR Inten -- 3.1230 38.4823 347.3268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.00 -0.02 0.00 -0.00 0.64 -0.21 -0.00 2 8 -0.03 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 -0.03 -0.00 3 7 0.00 0.01 0.00 -0.06 -0.01 0.00 -0.03 0.02 0.00 4 1 0.01 -0.08 -0.04 0.58 0.19 0.36 0.16 0.04 0.09 5 1 0.01 -0.08 0.04 0.58 0.19 -0.36 0.16 0.04 -0.09 6 8 0.06 0.01 0.00 0.02 -0.01 -0.00 -0.45 0.13 0.00 7 1 -0.65 0.74 -0.00 -0.03 0.01 0.00 0.18 0.46 0.00 13 14 15 A' A' A" Frequencies -- 2945.7402 3427.2233 3534.7088 Red. masses -- 1.0897 1.0448 1.0997 Frc consts -- 5.5711 7.2304 8.0951 IR Inten -- 56.1621 0.4436 5.1120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 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 0.04 0.00 0.00 -0.00 -0.08 4 1 0.00 -0.01 0.00 -0.25 -0.28 0.60 -0.26 -0.32 0.58 5 1 0.00 -0.01 -0.00 -0.25 -0.28 -0.60 0.26 0.32 0.58 6 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 1 0.78 0.62 0.00 -0.00 -0.01 -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 -- 36.123029 380.888314 407.167825 X 0.805133 0.593095 0.000000 Y -0.593095 0.805133 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.39775 0.22740 0.21272 Rotational constants (GHZ): 49.96096 4.73824 4.43243 Zero-point vibrational energy 129631.3 (Joules/Mol) 30.98263 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 243.00 260.56 558.04 885.46 1326.49 (Kelvin) 1476.88 1596.02 1654.65 1919.52 1998.80 2359.50 2648.28 4238.26 4931.01 5085.66 Zero-point correction= 0.049374 (Hartree/Particle) Thermal correction to Energy= 0.054030 Thermal correction to Enthalpy= 0.054975 Thermal correction to Gibbs Free Energy= 0.022638 Sum of electronic and zero-point Energies= -245.081877 Sum of electronic and thermal Energies= -245.077221 Sum of electronic and thermal Enthalpies= -245.076277 Sum of electronic and thermal Free Energies= -245.108614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.905 13.845 68.059 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.242 Vibrational 32.127 7.883 6.572 Vibration 1 0.625 1.881 2.448 Vibration 2 0.630 1.865 2.317 Vibration 3 0.756 1.496 1.008 Vibration 4 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.386766D-10 -10.412552 -23.975786 Total V=0 0.198553D+13 12.297875 28.316905 Vib (Bot) 0.770551D-22 -22.113198 -50.917521 Vib (Bot) 1 0.119362D+01 0.076865 0.176988 Vib (Bot) 2 0.110863D+01 0.044788 0.103128 Vib (Bot) 3 0.463585D+00 -0.333870 -0.768765 Vib (Bot) 4 0.238770D+00 -0.622020 -1.432253 Vib (V=0) 0.395575D+01 0.597229 1.375170 Vib (V=0) 1 0.179411D+01 0.253849 0.584509 Vib (V=0) 2 0.171617D+01 0.234560 0.540095 Vib (V=0) 3 0.118184D+01 0.072560 0.167076 Vib (V=0) 4 0.105409D+01 0.022876 0.052674 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.267931D+05 4.428023 10.195900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000364 -0.000000000 0.000001110 2 8 0.000000541 -0.000000000 -0.000000169 3 7 -0.000000073 0.000000000 -0.000001388 4 1 -0.000000150 -0.000000339 0.000000286 5 1 -0.000000150 0.000000339 0.000000286 6 8 -0.000000462 -0.000000000 0.000000023 7 1 -0.000000070 -0.000000000 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001388 RMS 0.000000452 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000832 RMS 0.000000342 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 0.34585 R2 0.09023 0.90460 R3 0.01114 0.02892 0.30783 R4 0.02058 -0.00456 0.00312 0.29864 R5 -0.00107 -0.00077 0.00068 0.00296 0.43170 R6 -0.00107 -0.00077 0.00068 0.00296 -0.00248 A1 0.01919 0.02342 -0.01424 0.01652 -0.00047 A2 0.01883 -0.03881 0.01076 -0.01332 0.00086 A3 -0.03802 0.01539 0.00348 -0.00320 -0.00039 A4 0.05359 0.01009 -0.00990 0.04971 -0.00687 A5 -0.00588 0.00145 0.00160 0.04855 -0.00152 A6 -0.00264 0.00098 0.00062 0.02173 -0.00037 A7 0.00227 -0.00234 -0.00007 -0.01829 0.01633 D1 0.00000 0.00000 0.00000 -0.00000 0.00056 D2 0.00000 0.00000 0.00000 -0.00000 0.00089 D3 0.00000 -0.00000 -0.00000 0.00000 0.00036 D4 -0.00077 -0.00076 0.00050 0.00663 0.00902 D5 0.00077 0.00076 -0.00050 -0.00663 -0.00890 D6 0.00496 -0.00073 -0.00150 -0.04111 -0.00685 R6 A1 A2 A3 A4 R6 0.43170 A1 -0.00047 0.16846 A2 0.00086 -0.08803 0.11966 A3 -0.00039 -0.08043 -0.03163 0.11206 A4 -0.00687 0.02252 -0.00737 -0.01516 0.32612 A5 0.00462 0.00332 -0.00040 -0.00292 0.00505 A6 -0.00445 0.00130 -0.00028 -0.00102 0.00097 A7 0.01645 -0.00024 0.00071 -0.00048 0.00514 D1 -0.00056 0.00000 -0.00000 0.00000 -0.00000 D2 -0.00089 0.00000 -0.00000 0.00000 -0.00000 D3 -0.00036 -0.00000 0.00000 -0.00000 0.00000 D4 0.00947 0.00099 0.00024 -0.00124 0.00444 D5 -0.00959 -0.00099 -0.00024 0.00124 -0.00444 D6 -0.00529 -0.00310 0.00018 0.00291 -0.00625 A5 A6 A7 D1 D2 A5 0.19017 A6 -0.05955 0.07514 A7 -0.03814 -0.03017 0.07201 D1 0.00339 -0.00225 0.00006 0.01580 D2 0.00158 -0.00105 0.00003 -0.00022 0.01123 D3 -0.00204 0.00136 -0.00004 -0.01808 0.01293 D4 0.01546 -0.01728 0.02496 0.00135 0.00028 D5 -0.00441 0.00992 -0.02475 0.00073 -0.00002 D6 -0.00915 -0.04212 0.01910 0.00086 0.00040 D3 D4 D5 D6 D3 0.03501 D4 -0.00121 0.01616 D5 -0.00084 -0.01176 0.01411 D6 -0.00052 -0.00011 0.00292 0.04428 ITU= 0 Eigenvalues --- 0.00279 0.01275 0.04548 0.04926 0.11877 Eigenvalues --- 0.13568 0.20787 0.23804 0.26304 0.31255 Eigenvalues --- 0.32422 0.41821 0.43391 0.43432 0.92365 Angle between quadratic step and forces= 49.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57252 -0.00000 0.00000 -0.00000 -0.00000 2.57252 R2 2.24847 0.00000 0.00000 0.00000 0.00000 2.24847 R3 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 R4 2.71629 -0.00000 0.00000 -0.00000 -0.00000 2.71628 R5 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 R6 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A1 2.12940 -0.00000 0.00000 -0.00000 -0.00000 2.12940 A2 1.96815 0.00000 0.00000 0.00000 0.00000 1.96815 A3 2.18564 -0.00000 0.00000 -0.00000 -0.00000 2.18563 A4 2.02192 -0.00000 0.00000 0.00000 0.00000 2.02192 A5 1.86707 0.00000 0.00000 0.00000 0.00000 1.86707 A6 1.86707 0.00000 0.00000 0.00000 0.00000 1.86707 A7 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.01291 0.00000 0.00000 0.00000 0.00000 1.01292 D5 -1.01291 -0.00000 0.00000 -0.00000 -0.00000 -1.01292 D6 -2.00841 -0.00000 0.00000 -0.00001 -0.00001 -2.00842 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.895418D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3613 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1898 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1057 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4374 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0191 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0191 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.0056 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.7667 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2277 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.8477 -DE/DX = 0.0 ! ! A5 A(2,3,4) 106.9751 -DE/DX = 0.0 ! ! A6 A(2,3,5) 106.9751 -DE/DX = 0.0 ! ! A7 A(4,3,5) 108.4687 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 58.0356 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) -58.0356 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -115.0736 -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 0.161933D+01 0.411593D+01 0.137293D+02 x 0.161834D+01 0.411340D+01 0.137208D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.567486D-01 -0.144240D+00 -0.481134D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.311264D+02 0.461246D+01 0.513205D+01 aniso 0.193482D+02 0.286711D+01 0.319009D+01 xx 0.359501D+02 0.532725D+01 0.592736D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.219769D+02 0.325663D+01 0.362349D+01 zx 0.787002D+01 0.116622D+01 0.129759D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.354523D+02 0.525349D+01 0.584530D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04568606 -0.00000000 0.02044761 8 -2.61498742 0.00000000 -0.10823071 7 -3.92003099 0.00000000 2.27401025 1 -3.33499465 1.56261723 3.23559332 1 -3.33499465 -1.56261723 3.23559332 8 1.23989164 -0.00000000 -1.82425150 1 0.66551168 -0.00000000 1.98515919 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.161933D+01 0.411593D+01 0.137293D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.161933D+01 0.411593D+01 0.137293D+02 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 0.311264D+02 0.461246D+01 0.513205D+01 aniso 0.193482D+02 0.286711D+01 0.319009D+01 xx 0.360042D+02 0.533527D+01 0.593629D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.219769D+02 0.325663D+01 0.362349D+01 zx -0.786812D+01 -0.116593D+01 -0.129728D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.353982D+02 0.524547D+01 0.583637D+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 anti-(aminooxy)methanone (2) Cs\\0,1\C,0.01166 09953,0.,0.0237819792\O,-0.0087438828,0.,1.3849488683\N,1.2753110614,0 .,2.0309460374\H,1.7729970239,0.8269014274,1.7037160297\H,1.7729970239 ,-0.8269014274,1.7037160297\O,-0.9877527813,0.,-0.62188918\H,1.0375140 237,0.,-0.3887714827\\Version=ES64L-G16RevC.01\State=1-A'\HF=-245.1312 513\RMSD=3.745e-09\RMSF=4.523e-07\ZeroPoint=0.049374\Thermal=0.0540304 \ETot=-245.0772209\HTot=-245.0762767\GTot=-245.1086138\Dipole=1.618337 9,0.,-0.0567486\DipoleDeriv=1.1496648,0.,0.265652,0.,0.3004952,0.,0.73 17173,0.,1.8078022,-0.3405956,0.,0.1524351,0.,-0.2292452,0.,-0.6692949 ,0.,-1.1960654,0.1719118,0.,0.1052058,0.,-0.0605046,0.,0.2016325,0.,-0 .1737591,0.0763449,-0.0208669,-0.0449278,-0.0368428,0.1289041,0.102749 4,0.0586352,0.1346775,0.2046262,0.0763449,0.0208669,-0.0449278,0.03684 28,0.1289041,-0.1027494,0.0586352,-0.1346775,0.2046262,-0.9666079,0.,- 0.5255005,0.,-0.3530755,0.,-0.3837162,0.,-0.8733882,-0.1670629,0.,0.09 20633,0.,0.0845219,0.,0.0023909,0.,0.026158\Polar=35.9500512,0.,21.976 86,7.8700167,0.,35.4523261\Quadrupole=1.4139298,2.3686345,-3.7825643,0 .,-1.6384395,0.\PG=CS [SG(C1H1N1O2),X(H2)]\NImag=0\\0.99429635,0.,0.18 387296,0.18316289,0.,0.60640187,-0.11553195,0.,0.02322528,0.37469341,0 .,-0.04592879,0.,0.,0.05863929,0.10245309,0.,-0.21977538,0.04331077,0. ,0.38368842,-0.02127195,0.,-0.02056282,-0.18204545,0.,-0.08766197,0.44 403526,0.,-0.00845349,0.,0.,-0.06225151,0.,0.,0.66402198,-0.04697793,0 .,-0.03697050,0.00640662,0.,-0.05846897,-0.04382792,0.,0.22284109,0.00 076669,-0.00201596,0.00602634,-0.03523348,-0.02561359,0.00264299,-0.12 716923,-0.13308478,0.04283967,0.14911364,-0.00010135,0.00077836,0.0002 9078,0.00272821,0.00865566,0.00021602,-0.12919089,-0.29935639,0.089698 60,0.14246203,0.31418208,-0.00574053,-0.00415447,0.00527660,-0.0200403 4,-0.01957598,-0.00478860,0.07352262,0.14435455,-0.06436019,-0.0448712 5,-0.10621086,0.06747358,0.00076669,0.00201596,0.00602634,-0.03523348, 0.02561359,0.00264299,-0.12716923,0.13308478,0.04283967,0.01231757,-0. 01763514,-0.00435895,0.14911364,0.00010135,0.00077836,-0.00029078,-0.0 0272821,0.00865566,-0.00021602,0.12919089,-0.29935639,-0.08969860,0.01 763514,-0.02386512,-0.01620520,-0.14246203,0.31418208,-0.00574053,0.00 415447,0.00527660,-0.02004034,0.01957598,-0.00478860,0.07352262,-0.144 35455,-0.06436019,-0.00435895,0.01620520,-0.00075705,-0.04487125,0.106 21086,0.06747358,-0.62965895,0.,-0.28800069,0.00169069,0.,-0.06546572, 0.00880376,0.,0.00150418,-0.00050356,0.00149581,0.00105605,-0.00050356 ,-0.00149581,0.00105605,0.66067330,0.,-0.06818002,0.,0.,0.01285792,0., 0.,0.00566237,0.,0.00091547,0.00004433,0.00125454,-0.00091547,0.000044 33,-0.00125454,0.,0.02783999,-0.30540212,0.,-0.27281947,-0.06204177,0. ,-0.06430816,0.00099482,0.,-0.00366881,-0.00147435,0.00078013,-0.00166 436,-0.00147435,-0.00078013,-0.00166436,0.37399133,0.,0.33122828,-0.22 936689,0.,0.09012265,-0.00833972,0.,0.00207785,0.00481683,0.,-0.002784 28,0.00070836,0.00024134,0.00043239,0.00070836,-0.00024134,0.00043239, -0.04050169,0.,-0.00459357,0.27197475,0.,-0.06286738,0.,0.,0.01937178, 0.,0.,-0.00026657,0.,-0.00029832,-0.00043892,0.00053741,0.00029831,-0. 00043892,-0.00053741,0.,0.02173108,0.,0.,0.02290893,0.07824512,0.,-0.0 8738972,0.02917978,0.,-0.03155870,0.00401264,0.,0.00498757,-0.00080445 ,-0.00097987,-0.00117998,-0.00080445,0.00097987,-0.00117998,-0.0241412 0,0.,0.01289689,-0.08568743,0.,0.10342393\\-0.00000036,0.,-0.00000111, -0.00000054,0.,0.00000017,0.00000007,0.,0.00000139,0.00000015,0.000000 34,-0.00000029,0.00000015,-0.00000034,-0.00000029,0.00000046,0.,-0.000 00002,0.00000007,0.,0.00000015\\\@ The archive entry for this job was punched. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 2 minutes 34.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:08:13 2024.