Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634739/Gau-139135.inp" -scrdir="/scratch/webmo-5066/634739/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 139136. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- CH3O2N (aminooxy)methanone (2) C1 --------------------------------- 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 1.33722 B2 1.39987 B3 1.02515 B4 1.02711 B5 1.20279 B6 1.09546 A1 113.17879 A2 111.72095 A3 115.20428 A4 125.06802 A5 108.36046 D1 166.10754 D2 15.64222 D3 -2.34595 D4 177.71607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3372 estimate D2E/DX2 ! ! R2 R(1,6) 1.2028 estimate D2E/DX2 ! ! R3 R(1,7) 1.0955 estimate D2E/DX2 ! ! R4 R(2,3) 1.3999 estimate D2E/DX2 ! ! R5 R(3,4) 1.0251 estimate D2E/DX2 ! ! R6 R(3,5) 1.0271 estimate D2E/DX2 ! ! A1 A(2,1,6) 125.068 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3605 estimate D2E/DX2 ! ! A3 A(6,1,7) 126.5715 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.1788 estimate D2E/DX2 ! ! A5 A(2,3,4) 111.7209 estimate D2E/DX2 ! ! A6 A(2,3,5) 115.2043 estimate D2E/DX2 ! ! A7 A(4,3,5) 125.0107 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -2.3459 estimate D2E/DX2 ! ! D2 D(7,1,2,3) 177.7161 estimate D2E/DX2 ! ! D3 D(2,1,6,7) -179.9267 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 166.1075 estimate D2E/DX2 ! ! D5 D(1,2,3,5) 15.6422 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -147.0054 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 1.337220 3 7 0 1.286870 0.000000 1.888210 4 1 0 1.271753 0.228661 2.887414 5 1 0 2.041191 0.250573 1.237698 6 8 0 0.983619 0.040296 -0.691058 7 1 0 -1.038867 -0.041433 -0.345063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337220 0.000000 3 N 2.285031 1.399865 0.000000 4 H 3.163353 2.018104 1.025146 0.000000 5 H 2.400238 2.058920 1.027109 1.820460 0.000000 6 O 1.202785 2.254561 2.597346 3.594992 2.209701 7 H 1.095459 1.977635 3.224635 3.982565 3.475221 6 7 6 O 0.000000 7 H 2.053495 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798166 0.448875 0.005135 2 8 0 -0.512236 0.715340 0.005112 3 7 0 -1.308308 -0.434461 -0.056935 4 1 0 -2.286665 -0.231357 0.172172 5 1 0 -0.823391 -1.314257 0.156994 6 8 0 1.279203 -0.653507 -0.002021 7 1 0 1.343479 1.398921 0.013838 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3422889 7.2133443 5.4018982 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0585568952 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.25D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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 canonical form, NReq=33243006. 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) = -245.129455138 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0035 ********************************************************************** 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 -- -19.22567 -19.13292 -14.37224 -10.31288 -1.15903 Alpha occ. eigenvalues -- -1.05417 -0.85552 -0.64829 -0.58526 -0.51643 Alpha occ. eigenvalues -- -0.48560 -0.48498 -0.41528 -0.37282 -0.30933 Alpha occ. eigenvalues -- -0.24993 Alpha virt. eigenvalues -- -0.01702 0.00054 0.02072 0.03841 0.05065 Alpha virt. eigenvalues -- 0.06342 0.08063 0.11717 0.13125 0.13853 Alpha virt. eigenvalues -- 0.16896 0.17604 0.18100 0.19639 0.23084 Alpha virt. eigenvalues -- 0.23321 0.24976 0.26007 0.28232 0.28935 Alpha virt. eigenvalues -- 0.31334 0.35190 0.43867 0.47794 0.51930 Alpha virt. eigenvalues -- 0.52590 0.57569 0.61879 0.64257 0.66481 Alpha virt. eigenvalues -- 0.69248 0.75152 0.77206 0.80971 0.81355 Alpha virt. eigenvalues -- 0.84629 0.95443 1.00807 1.02458 1.03503 Alpha virt. eigenvalues -- 1.06718 1.07306 1.12035 1.14439 1.16938 Alpha virt. eigenvalues -- 1.21499 1.30118 1.33654 1.40998 1.46754 Alpha virt. eigenvalues -- 1.50132 1.53586 1.57605 1.66431 1.67615 Alpha virt. eigenvalues -- 1.68581 1.77878 1.81815 1.84523 1.93421 Alpha virt. eigenvalues -- 2.02301 2.03576 2.12993 2.17220 2.22638 Alpha virt. eigenvalues -- 2.32889 2.40615 2.47102 2.59959 2.65306 Alpha virt. eigenvalues -- 2.70151 2.75011 2.77287 2.81489 2.85789 Alpha virt. eigenvalues -- 3.22963 3.30586 3.33892 3.40100 3.48081 Alpha virt. eigenvalues -- 3.77686 3.83072 3.91291 4.31822 4.70921 Alpha virt. eigenvalues -- 4.82405 4.88195 4.93343 4.94429 5.00587 Alpha virt. eigenvalues -- 5.05096 5.13513 5.19362 5.39635 5.77790 Alpha virt. eigenvalues -- 6.09189 6.73892 6.82800 6.83739 6.93312 Alpha virt. eigenvalues -- 6.97523 7.03225 7.16497 7.18790 7.35460 Alpha virt. eigenvalues -- 7.41521 24.08402 35.52650 49.86347 49.93594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.561401 0.294587 -0.099725 0.006927 0.005413 0.422109 2 O 0.294587 7.991548 0.041383 -0.035047 -0.023399 -0.079677 3 N -0.099725 0.041383 6.735403 0.367853 0.363534 0.018829 4 H 0.006927 -0.035047 0.367853 0.433455 -0.026336 0.001856 5 H 0.005413 -0.023399 0.363534 -0.026336 0.408098 0.006244 6 O 0.422109 -0.079677 0.018829 0.001856 0.006244 8.127014 7 H 0.443667 -0.089561 0.013952 -0.000136 0.000987 -0.041036 7 1 C 0.443667 2 O -0.089561 3 N 0.013952 4 H -0.000136 5 H 0.000987 6 O -0.041036 7 H 0.558235 Mulliken charges: 1 1 C 0.365622 2 O -0.099833 3 N -0.441229 4 H 0.251428 5 H 0.265458 6 O -0.455339 7 H 0.113893 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.479515 2 O -0.099833 3 N 0.075657 6 O -0.455339 Electronic spatial extent (au): = 238.4619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6904 Y= 0.9882 Z= 0.7602 Tot= 2.1004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2378 YY= -22.3029 ZZ= -24.7344 XY= 4.4463 XZ= -1.3244 YZ= -0.6576 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5206 YY= 0.4554 ZZ= -1.9760 XY= 4.4463 XZ= -1.3244 YZ= -0.6576 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8212 YYY= -1.6457 ZZZ= 0.6317 XYY= -0.1677 XXY= 4.1750 XXZ= 2.5800 XZZ= 2.1177 YZZ= 0.9399 YYZ= 0.7450 XYZ= 0.8036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.9610 YYYY= -73.4263 ZZZZ= -24.7863 XXXY= 5.7644 XXXZ= -5.7980 YYYX= 5.2291 YYYZ= -1.1595 ZZZX= -1.2374 ZZZY= -0.5910 XXYY= -43.2160 XXZZ= -39.0921 YYZZ= -18.4017 XXYZ= -1.1689 YYXZ= -0.8529 ZZXY= -1.8803 N-N= 1.230585568952D+02 E-N=-8.224949964149D+02 KE= 2.442624502849D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000715283 -0.000095567 -0.000941455 2 8 -0.002446707 0.006891987 -0.000562706 3 7 0.021038703 -0.018078662 0.013645972 4 1 -0.002689573 0.005671839 -0.021682178 5 1 -0.015740128 0.005160239 0.009589988 6 8 -0.000841495 0.000686684 0.000092241 7 1 -0.000036083 -0.000236519 -0.000141861 ------------------------------------------------------------------- Cartesian Forces: Max 0.021682178 RMS 0.009481864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019828577 RMS 0.006873558 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 0.57832 R2 0.00000 1.03436 R3 0.00000 0.00000 0.34189 R4 0.00000 0.00000 0.00000 0.45643 R5 0.00000 0.00000 0.00000 0.00000 0.43527 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 0.43223 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 0.02522 D2 0.00000 0.00000 0.00000 0.00000 0.02522 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 0.04301 D4 0.00000 0.01297 D5 0.00000 0.00000 0.01297 D6 0.00000 0.00000 0.00000 0.00696 ITU= 0 Eigenvalues --- 0.01297 0.01744 0.02522 0.03832 0.14880 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.34189 Eigenvalues --- 0.43223 0.43527 0.45643 0.57832 1.03436 RFO step: Lambda=-9.59740854D-03 EMin= 1.29658858D-02 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.04177217 RMS(Int)= 0.02006012 Iteration 2 RMS(Cart)= 0.01498562 RMS(Int)= 0.00582460 Iteration 3 RMS(Cart)= 0.00035727 RMS(Int)= 0.00580734 Iteration 4 RMS(Cart)= 0.00000338 RMS(Int)= 0.00580734 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00580734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52698 0.00099 0.00000 0.00110 0.00110 2.52808 R2 2.27293 -0.00072 0.00000 -0.00045 -0.00045 2.27248 R3 2.07012 0.00009 0.00000 0.00016 0.00016 2.07028 R4 2.64536 0.00301 0.00000 0.00422 0.00422 2.64959 R5 1.93724 -0.01983 0.00000 -0.02915 -0.02915 1.90810 R6 1.94095 -0.01637 0.00000 -0.02424 -0.02424 1.91672 A1 2.18285 0.00051 0.00000 0.00145 0.00145 2.18430 A2 1.89125 -0.00013 0.00000 -0.00025 -0.00025 1.89100 A3 2.20909 -0.00038 0.00000 -0.00121 -0.00121 2.20788 A4 1.97534 0.00108 0.00000 0.00272 0.00272 1.97807 A5 1.94990 -0.00413 0.00000 -0.05562 -0.06771 1.88219 A6 2.01069 -0.00085 0.00000 -0.04796 -0.06307 1.94762 A7 2.18185 -0.00125 0.00000 -0.04403 -0.05719 2.12466 D1 -0.04094 -0.00102 0.00000 -0.01853 -0.01853 -0.05948 D2 3.10173 -0.00079 0.00000 -0.01538 -0.01538 3.08635 D3 -3.14031 0.00027 0.00000 0.00372 0.00372 -3.13659 D4 2.89912 -0.00647 0.00000 -0.16121 -0.15688 2.74224 D5 0.27301 0.00424 0.00000 0.09662 0.09230 0.36530 D6 -2.56573 0.01197 0.00000 0.29010 0.28265 -2.28308 Item Value Threshold Converged? Maximum Force 0.019829 0.000002 NO RMS Force 0.006874 0.000001 NO Maximum Displacement 0.135456 0.000006 NO RMS Displacement 0.052894 0.000004 NO Predicted change in Energy=-4.455111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010078 0.002256 0.009609 2 8 0 0.015709 -0.025920 1.347104 3 7 0 1.304997 -0.071680 1.896219 4 1 0 1.252177 0.283887 2.839786 5 1 0 2.002535 0.260663 1.239134 6 8 0 0.989868 0.049280 -0.686034 7 1 0 -1.030797 -0.020389 -0.331398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337804 0.000000 3 N 2.289449 1.402100 0.000000 4 H 3.103551 1.962889 1.009722 0.000000 5 H 2.355502 2.010290 1.014284 1.767955 0.000000 6 O 1.202547 2.255724 2.604220 3.543339 2.185508 7 H 1.095545 1.978023 3.228133 3.919306 3.427341 6 7 6 O 0.000000 7 H 2.052732 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793899 0.450269 0.006484 2 8 0 -0.518552 0.709466 0.003811 3 7 0 -1.312105 -0.443116 -0.084015 4 1 0 -2.222734 -0.221094 0.291482 5 1 0 -0.802296 -1.270312 0.206867 6 8 0 1.282645 -0.648460 0.000067 7 1 0 1.333628 1.403544 0.019827 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4204060 7.2070446 5.4169745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2682394857 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.19D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.001052 -0.000515 -0.002090 Ang= 0.27 deg. 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 canonical form, NReq=33243006. 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) = -245.135535424 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000099646 0.000122161 -0.000612637 2 8 -0.008670055 0.005952053 -0.004729807 3 7 0.012195342 -0.025282757 0.008303735 4 1 0.001007448 0.009664787 -0.006458803 5 1 -0.003660554 0.009209796 0.003319662 6 8 -0.000732599 0.000662739 0.000570567 7 1 -0.000039935 -0.000328779 -0.000392718 ------------------------------------------------------------------- Cartesian Forces: Max 0.025282757 RMS 0.007675592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011006029 RMS 0.004583054 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= -6.08D-03 DEPred=-4.46D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.6818D-01 1.0688D+00 Trust test= 1.36D+00 RLast= 3.56D-01 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57856 R2 0.00020 1.03434 R3 -0.00006 -0.00001 0.34190 R4 -0.00550 -0.00148 0.00072 0.53119 R5 -0.00875 -0.00539 0.00181 0.16948 0.73817 R6 -0.00759 -0.00458 0.00155 0.14533 0.26167 A1 0.00046 0.00022 -0.00008 -0.00794 -0.01529 A2 -0.00041 -0.00015 0.00006 0.00616 0.01301 A3 -0.00007 -0.00006 0.00002 0.00171 0.00274 A4 -0.00036 0.00001 0.00002 0.00312 0.00993 A5 0.00106 -0.00173 0.00030 0.01911 -0.01067 A6 0.00099 -0.00161 0.00028 0.01772 -0.01009 A7 0.00601 0.00026 -0.00049 -0.05908 -0.17027 D1 0.00011 -0.00005 0.00000 -0.00019 -0.00263 D2 0.00014 -0.00003 -0.00000 -0.00082 -0.00362 D3 0.00002 0.00004 -0.00001 -0.00080 -0.00096 D4 0.00124 0.00003 -0.00009 -0.01173 -0.03484 D5 -0.00096 -0.00009 0.00009 0.01024 0.02765 D6 0.00090 0.00068 -0.00021 -0.01957 -0.03258 R6 A1 A2 A3 A4 R6 0.65822 A1 -0.01318 0.25075 A2 0.01118 -0.00062 0.16050 A3 0.00237 -0.00014 0.00013 0.16002 A4 0.00845 -0.00043 0.00029 0.00011 0.25003 A5 -0.00787 -0.00023 0.00095 -0.00032 0.00270 A6 -0.00747 -0.00021 0.00087 -0.00030 0.00251 A7 -0.14515 0.00748 -0.00529 -0.00186 -0.00118 D1 -0.00220 0.00009 -0.00004 -0.00003 0.00007 D2 -0.00306 0.00015 -0.00009 -0.00004 0.00003 D3 -0.00085 0.00006 -0.00006 -0.00001 -0.00006 D4 -0.02968 0.00152 -0.00106 -0.00038 -0.00020 D5 0.02361 -0.00123 0.00089 0.00030 0.00027 D6 -0.02822 0.00169 -0.00147 -0.00028 -0.00123 A5 A6 A7 D1 D2 A5 0.12904 A6 -0.02885 0.13311 A7 -0.03923 -0.03648 0.19043 D1 -0.00151 -0.00141 -0.00084 0.02516 D2 -0.00137 -0.00128 -0.00013 -0.00005 0.02519 D3 0.00037 0.00034 0.00102 0.00003 0.00003 D4 -0.00848 -0.00788 0.00558 -0.00019 -0.00005 D5 0.00557 0.00518 -0.00610 0.00010 -0.00002 D6 0.00282 0.00264 0.02073 0.00037 0.00047 D3 D4 D5 D6 D3 0.04301 D4 0.00021 0.01397 D5 -0.00016 -0.00115 0.01412 D6 0.00009 0.00427 -0.00332 0.01037 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.01319 0.02526 0.03831 0.14580 Eigenvalues --- 0.15997 0.16467 0.22034 0.24982 0.34189 Eigenvalues --- 0.43349 0.43815 0.57822 1.03363 1.10716 RFO step: Lambda=-1.45309805D-02 EMin= 2.62637549D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.168) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.05313055 RMS(Int)= 0.02724796 Iteration 2 RMS(Cart)= 0.02413663 RMS(Int)= 0.00914012 Iteration 3 RMS(Cart)= 0.00081771 RMS(Int)= 0.00908338 Iteration 4 RMS(Cart)= 0.00001810 RMS(Int)= 0.00908337 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00908337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52808 0.00045 0.00000 0.00140 0.00140 2.52948 R2 2.27248 -0.00090 0.00000 -0.00101 -0.00101 2.27147 R3 2.07028 0.00017 0.00000 0.00049 0.00049 2.07077 R4 2.64959 0.01101 0.00000 0.02147 0.02147 2.67106 R5 1.90810 -0.00268 0.00000 -0.02580 -0.02580 1.88230 R6 1.91672 -0.00165 0.00000 -0.02045 -0.02045 1.89627 A1 2.18430 -0.00031 0.00000 -0.00003 -0.00003 2.18427 A2 1.89100 0.00052 0.00000 0.00197 0.00197 1.89297 A3 2.20788 -0.00021 0.00000 -0.00196 -0.00196 2.20592 A4 1.97807 0.00145 0.00000 0.00622 0.00622 1.98429 A5 1.88219 -0.00274 0.00000 -0.08830 -0.10272 1.77946 A6 1.94762 0.00044 0.00000 -0.07381 -0.09869 1.84894 A7 2.12466 -0.00801 0.00000 -0.10942 -0.12619 1.99848 D1 -0.05948 -0.00106 0.00000 -0.02752 -0.02752 -0.08700 D2 3.08635 -0.00090 0.00000 -0.02357 -0.02357 3.06278 D3 -3.13659 0.00020 0.00000 0.00465 0.00465 -3.13194 D4 2.74224 -0.00783 0.00000 -0.18916 -0.18127 2.56097 D5 0.36530 0.00539 0.00000 0.10759 0.09969 0.46500 D6 -2.28308 0.01002 0.00000 0.31367 0.29535 -1.98773 Item Value Threshold Converged? Maximum Force 0.011006 0.000002 NO RMS Force 0.004583 0.000001 NO Maximum Displacement 0.160176 0.000006 NO RMS Displacement 0.067116 0.000004 NO Predicted change in Energy=-6.163532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022044 0.005875 0.022515 2 8 0 0.033610 -0.053647 1.359686 3 7 0 1.330449 -0.156442 1.912420 4 1 0 1.231696 0.348032 2.765595 5 1 0 1.948421 0.269355 1.246275 6 8 0 0.998510 0.063150 -0.676103 7 1 0 -1.020163 0.001774 -0.315969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.338546 0.000000 3 N 2.304347 1.413462 0.000000 4 H 3.017420 1.890328 0.996069 0.000000 5 H 2.297377 1.945172 1.003464 1.681730 0.000000 6 O 1.202012 2.255906 2.618942 3.461332 2.154157 7 H 1.095802 1.980235 3.242858 3.832337 3.365218 6 7 6 O 0.000000 7 H 2.051463 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791802 0.450452 0.005384 2 8 0 -0.522308 0.705044 0.003770 3 7 0 -1.324923 -0.452476 -0.113829 4 1 0 -2.122408 -0.206725 0.430026 5 1 0 -0.779578 -1.205423 0.263811 6 8 0 1.284249 -0.646053 0.002825 7 1 0 1.330099 1.404842 0.017902 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3985600 7.1798908 5.4227933 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.3462908287 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.98D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.001951 -0.001298 -0.000955 Ang= 0.29 deg. 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 canonical form, NReq=33243006. 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) = -245.139936970 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000095956 0.000080869 0.000139417 2 8 -0.016718903 -0.000093373 -0.008712756 3 7 0.001856791 -0.023456120 0.001501265 4 1 0.004809455 0.012910065 0.011727241 5 1 0.010723371 0.010168638 -0.004634037 6 8 -0.000673812 0.000503077 0.000408596 7 1 -0.000092859 -0.000113156 -0.000429727 ------------------------------------------------------------------- Cartesian Forces: Max 0.023456120 RMS 0.008394000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019342765 RMS 0.007158272 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.40D-03 DEPred=-6.16D-03 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 2.8284D-01 1.2339D+00 Trust test= 7.14D-01 RLast= 4.11D-01 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57861 R2 0.00021 1.03419 R3 -0.00007 0.00002 0.34189 R4 -0.00659 0.00100 0.00035 0.50973 R5 -0.01069 -0.00384 0.00178 0.18098 0.79281 R6 -0.00922 -0.00316 0.00150 0.15308 0.30628 A1 0.00046 0.00009 -0.00005 -0.00562 -0.01377 A2 -0.00042 -0.00005 0.00004 0.00467 0.01216 A3 -0.00006 -0.00010 0.00002 0.00209 0.00265 A4 -0.00037 0.00023 -0.00002 -0.00057 0.00754 A5 0.00043 -0.00223 0.00051 0.04053 0.01940 A6 0.00095 -0.00242 0.00046 0.03279 0.00139 A7 0.00644 -0.00229 -0.00000 -0.02334 -0.15608 D1 0.00008 -0.00006 0.00001 0.00049 -0.00142 D2 0.00011 -0.00003 0.00000 -0.00012 -0.00232 D3 0.00002 0.00004 -0.00001 -0.00071 -0.00083 D4 0.00089 0.00046 -0.00013 -0.01234 -0.02683 D5 -0.00065 -0.00045 0.00012 0.01026 0.02018 D6 0.00200 0.00030 -0.00030 -0.03475 -0.06957 R6 A1 A2 A3 A4 R6 0.69453 A1 -0.01180 0.25063 A2 0.01039 -0.00054 0.16044 A3 0.00233 -0.00018 0.00015 0.16002 A4 0.00627 -0.00023 0.00015 0.00017 0.24971 A5 0.01772 -0.00066 0.00130 -0.00062 0.00339 A6 0.00279 -0.00095 0.00139 -0.00053 0.00369 A7 -0.13130 0.00513 -0.00372 -0.00242 0.00255 D1 -0.00118 0.00009 -0.00004 -0.00004 0.00007 D2 -0.00197 0.00015 -0.00008 -0.00005 0.00003 D3 -0.00074 0.00006 -0.00005 -0.00001 -0.00006 D4 -0.02330 0.00194 -0.00131 -0.00036 -0.00086 D5 0.01762 -0.00158 0.00110 0.00028 0.00081 D6 -0.05893 0.00128 -0.00130 -0.00010 -0.00059 A5 A6 A7 D1 D2 A5 0.13603 A6 -0.03053 0.12883 A7 -0.05213 -0.05085 0.14920 D1 -0.00112 -0.00138 -0.00111 0.02518 D2 -0.00093 -0.00123 -0.00039 -0.00002 0.02522 D3 0.00040 0.00034 0.00097 0.00003 0.00003 D4 -0.00261 -0.00498 0.01082 0.00002 0.00018 D5 0.00045 0.00276 -0.01022 -0.00010 -0.00022 D6 -0.01285 -0.00121 0.02127 -0.00032 -0.00027 D3 D4 D5 D6 D3 0.04301 D4 0.00024 0.01492 D5 -0.00018 -0.00210 0.01504 D6 0.00002 -0.00187 0.00222 0.03311 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01278 0.02494 0.03076 0.03837 0.12828 Eigenvalues --- 0.15997 0.16458 0.22044 0.24961 0.34189 Eigenvalues --- 0.42518 0.43355 0.57819 1.03409 1.18828 RFO step: Lambda=-1.54531809D-03 EMin= 1.27791312D-02 Quartic linear search produced a step of 0.08560. Iteration 1 RMS(Cart)= 0.03786090 RMS(Int)= 0.00202248 Iteration 2 RMS(Cart)= 0.00154736 RMS(Int)= 0.00109836 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00109836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52948 -0.00009 0.00012 0.00086 0.00098 2.53047 R2 2.27147 -0.00076 -0.00009 -0.00083 -0.00091 2.27056 R3 2.07077 0.00022 0.00004 0.00058 0.00063 2.07139 R4 2.67106 0.01934 0.00184 0.03464 0.03648 2.70753 R5 1.88230 0.01611 -0.00221 0.00246 0.00025 1.88255 R6 1.89627 0.01400 -0.00175 0.00285 0.00110 1.89737 A1 2.18427 -0.00015 -0.00000 0.00234 0.00233 2.18660 A2 1.89297 0.00046 0.00017 0.00044 0.00060 1.89357 A3 2.20592 -0.00031 -0.00017 -0.00283 -0.00301 2.20291 A4 1.98429 0.00121 0.00053 0.00495 0.00548 1.98977 A5 1.77946 0.00483 -0.00879 0.01017 -0.00016 1.77930 A6 1.84894 0.00207 -0.00845 -0.00509 -0.01665 1.83229 A7 1.99848 -0.00914 -0.01080 -0.05312 -0.06575 1.93272 D1 -0.08700 -0.00073 -0.00236 -0.02426 -0.02663 -0.11362 D2 3.06278 -0.00053 -0.00202 -0.01756 -0.01957 3.04321 D3 -3.13194 0.00023 0.00040 0.00788 0.00827 -3.12368 D4 2.56097 -0.00465 -0.01552 -0.08918 -0.10387 2.45710 D5 0.46500 0.00253 0.00853 -0.03231 -0.02460 0.44040 D6 -1.98773 -0.00134 0.02528 0.02302 0.04582 -1.94191 Item Value Threshold Converged? Maximum Force 0.019343 0.000002 NO RMS Force 0.007158 0.000001 NO Maximum Displacement 0.086798 0.000006 NO RMS Displacement 0.037783 0.000004 NO Predicted change in Energy=-9.105932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019075 0.008927 0.021295 2 8 0 0.022268 -0.069403 1.358063 3 7 0 1.330118 -0.181976 1.932229 4 1 0 1.250466 0.393963 2.741158 5 1 0 1.946323 0.235131 1.258120 6 8 0 0.996841 0.101910 -0.670802 7 1 0 -1.020524 -0.010454 -0.325642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339065 0.000000 3 N 2.325285 1.432764 0.000000 4 H 3.010354 1.906863 0.996201 0.000000 5 H 2.301127 1.950568 1.004046 1.645857 0.000000 6 O 1.201528 2.257307 2.639590 3.433816 2.154067 7 H 1.096133 1.981352 3.263882 3.837474 3.372061 6 7 6 O 0.000000 7 H 2.049761 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799046 0.445716 0.000922 2 8 0 -0.512783 0.714340 0.007328 3 7 0 -1.345628 -0.444119 -0.123640 4 1 0 -2.089547 -0.235428 0.505207 5 1 0 -0.789281 -1.204379 0.223624 6 8 0 1.282250 -0.654341 0.008636 7 1 0 1.348217 1.394352 0.003409 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1480366 7.1099796 5.3759269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.8609809722 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.01D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.001464 -0.000795 0.003442 Ang= -0.44 deg. 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 canonical form, NReq=33243006. 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) = -245.141134491 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001663269 0.001614907 0.000920141 2 8 -0.009608352 -0.001569565 -0.003301821 3 7 -0.003482586 -0.019326790 -0.002953125 4 1 0.001163504 0.012285830 0.013415543 5 1 0.010856043 0.007630414 -0.007898631 6 8 -0.000425277 -0.000431696 -0.000079025 7 1 -0.000166600 -0.000203100 -0.000103081 ------------------------------------------------------------------- Cartesian Forces: Max 0.019326790 RMS 0.007162973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017903761 RMS 0.005891842 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.20D-03 DEPred=-9.11D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.7568D-01 4.3094D-01 Trust test= 1.32D+00 RLast= 1.44D-01 DXMaxT set to 4.31D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57909 R2 -0.00009 1.03402 R3 -0.00006 0.00011 0.34187 R4 -0.00014 0.00546 -0.00181 0.39114 R5 -0.01414 0.00457 0.00004 -0.01680 0.70437 R6 -0.01185 0.00396 -0.00002 -0.01485 0.22612 A1 0.00002 0.00030 -0.00004 -0.01005 -0.00947 A2 0.00005 -0.00007 -0.00002 0.00429 0.00395 A3 -0.00009 -0.00017 0.00005 0.00375 0.00448 A4 0.00199 -0.00058 -0.00016 0.01486 -0.02107 A5 0.00206 -0.00125 -0.00000 0.01299 -0.02911 A6 0.00093 -0.00121 0.00014 0.00354 -0.01997 A7 0.00297 -0.00463 0.00115 0.03846 -0.05129 D1 -0.00071 0.00013 0.00008 -0.00255 0.00983 D2 -0.00032 -0.00002 0.00006 0.00030 0.00520 D3 0.00045 -0.00010 -0.00004 0.00191 -0.00620 D4 -0.00100 0.00017 0.00023 -0.00278 0.01214 D5 0.00095 -0.00077 -0.00003 0.01586 -0.00268 D6 0.00295 -0.00013 -0.00033 -0.02416 -0.07728 R6 A1 A2 A3 A4 R6 0.62228 A1 -0.00839 0.25103 A2 0.00359 -0.00092 0.16067 A3 0.00390 -0.00016 0.00019 0.16000 A4 -0.01686 -0.00227 0.00191 0.00016 0.25987 A5 -0.02340 -0.00178 0.00129 -0.00022 0.00738 A6 -0.01593 -0.00072 0.00044 -0.00022 0.00135 A7 -0.04235 0.00755 -0.00358 -0.00330 -0.00597 D1 0.00802 0.00077 -0.00056 -0.00007 -0.00320 D2 0.00427 0.00049 -0.00030 -0.00009 -0.00157 D3 -0.00509 -0.00032 0.00026 -0.00001 0.00178 D4 0.00932 0.00343 -0.00201 -0.00058 -0.00738 D5 -0.00112 -0.00294 0.00213 0.00033 0.00738 D6 -0.06497 0.00038 -0.00046 -0.00014 0.00404 A5 A6 A7 D1 D2 A5 0.12916 A6 -0.03753 0.12471 A7 -0.03808 -0.03536 0.11686 D1 -0.00198 -0.00028 0.00061 0.02621 D2 -0.00093 -0.00035 -0.00057 0.00045 0.02541 D3 0.00107 -0.00012 -0.00049 -0.00056 -0.00026 D4 -0.00094 0.00005 0.00583 0.00184 0.00079 D5 0.00226 0.00046 -0.01328 -0.00214 -0.00115 D6 -0.00922 -0.00164 0.01607 -0.00179 -0.00099 D3 D4 D5 D6 D3 0.04334 D4 -0.00092 0.01617 D5 0.00101 -0.00552 0.01902 D6 0.00087 -0.00461 0.00482 0.03324 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01114 0.02575 0.03677 0.03957 0.12586 Eigenvalues --- 0.15973 0.16221 0.22129 0.25959 0.34182 Eigenvalues --- 0.39528 0.43352 0.57803 0.90294 1.03434 RFO step: Lambda=-9.19851075D-04 EMin= 1.11361824D-02 Quartic linear search produced a step of 0.71673. Iteration 1 RMS(Cart)= 0.05323003 RMS(Int)= 0.00260884 Iteration 2 RMS(Cart)= 0.00238993 RMS(Int)= 0.00045881 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00045880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53047 -0.00068 0.00070 -0.00091 -0.00021 2.53026 R2 2.27056 -0.00033 -0.00066 -0.00031 -0.00097 2.26959 R3 2.07139 0.00019 0.00045 0.00060 0.00104 2.07244 R4 2.70753 0.00877 0.02614 0.00860 0.03474 2.74227 R5 1.88255 0.01790 0.00018 0.02178 0.02196 1.90451 R6 1.89737 0.01514 0.00079 0.01815 0.01893 1.91631 A1 2.18660 0.00044 0.00167 0.00582 0.00748 2.19408 A2 1.89357 -0.00019 0.00043 -0.00399 -0.00357 1.89000 A3 2.20291 -0.00025 -0.00216 -0.00166 -0.00383 2.19908 A4 1.98977 -0.00200 0.00393 -0.01370 -0.00977 1.98000 A5 1.77930 0.00154 -0.00012 -0.00516 -0.00582 1.77348 A6 1.83229 0.00178 -0.01194 -0.00034 -0.01365 1.81864 A7 1.93272 -0.00384 -0.04713 -0.00333 -0.05099 1.88173 D1 -0.11362 0.00034 -0.01908 0.02196 0.00288 -0.11075 D2 3.04321 0.00003 -0.01403 0.01010 -0.00393 3.03929 D3 -3.12368 -0.00037 0.00593 -0.01394 -0.00801 -3.13169 D4 2.45710 -0.00232 -0.07445 -0.07385 -0.14818 2.30892 D5 0.44040 0.00064 -0.01763 -0.06803 -0.08580 0.35460 D6 -1.94191 -0.00133 0.03284 0.00415 0.03577 -1.90614 Item Value Threshold Converged? Maximum Force 0.017904 0.000002 NO RMS Force 0.005892 0.000001 NO Maximum Displacement 0.123439 0.000006 NO RMS Displacement 0.053552 0.000004 NO Predicted change in Energy=-7.126865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021095 0.016875 0.029883 2 8 0 0.003020 -0.106585 1.363011 3 7 0 1.325671 -0.206516 1.951598 4 1 0 1.263030 0.459285 2.705582 5 1 0 1.941987 0.181153 1.245766 6 8 0 1.002786 0.154775 -0.648134 7 1 0 -1.013023 -0.020891 -0.333287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.338954 0.000000 3 N 2.333411 1.451147 0.000000 4 H 2.982867 1.926222 1.007823 0.000000 5 H 2.279294 1.963703 1.014066 1.633831 0.000000 6 O 1.201016 2.261094 2.644502 3.377553 2.114155 7 H 1.096686 1.979170 3.274851 3.826972 3.356533 6 7 6 O 0.000000 7 H 2.047797 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799170 0.442384 0.002453 2 8 0 -0.508737 0.729048 0.003595 3 7 0 -1.356457 -0.441301 -0.128624 4 1 0 -2.028930 -0.288793 0.606378 5 1 0 -0.760760 -1.212825 0.151064 6 8 0 1.275187 -0.660225 0.012481 7 1 0 1.358270 1.385845 -0.000401 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7113215 7.1189594 5.3636951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.4972335863 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.89D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002387 -0.001239 0.001114 Ang= -0.33 deg. 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 canonical form, NReq=33243006. 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) = -245.142047190 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001367560 0.001177910 0.000299605 2 8 -0.000047110 -0.001800070 -0.000734015 3 7 -0.004640342 -0.007283412 -0.001034738 4 1 0.000052373 0.005869534 0.006901008 5 1 0.005699280 0.002434703 -0.005008524 6 8 0.000378631 -0.000425855 -0.000094951 7 1 -0.000075273 0.000027190 -0.000328386 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283412 RMS 0.003300802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009037599 RMS 0.002836569 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -9.13D-04 DEPred=-7.13D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 7.2475D-01 5.6710D-01 Trust test= 1.28D+00 RLast= 1.89D-01 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57931 R2 0.00022 1.03445 R3 -0.00001 0.00017 0.34185 R4 -0.00253 0.00163 -0.00320 0.39904 R5 -0.01307 0.00499 -0.00174 -0.07748 0.58337 R6 -0.01084 0.00445 -0.00154 -0.06821 0.12200 A1 -0.00024 -0.00005 -0.00009 -0.00679 -0.00953 A2 0.00039 0.00036 -0.00004 -0.00175 -0.00041 A3 -0.00002 -0.00007 0.00006 0.00284 0.00456 A4 0.00323 0.00106 -0.00005 -0.00326 -0.02689 A5 0.00152 -0.00206 -0.00020 0.01747 -0.03604 A6 0.00021 -0.00211 0.00016 0.01597 -0.01169 A7 0.00396 -0.00296 0.00188 0.03909 -0.01609 D1 -0.00042 0.00052 0.00010 -0.00693 0.00836 D2 -0.00006 0.00032 0.00008 -0.00369 0.00354 D3 0.00030 -0.00028 -0.00002 0.00477 -0.00361 D4 -0.00023 0.00132 0.00054 -0.00846 0.02332 D5 0.00017 -0.00185 -0.00017 0.02601 -0.00277 D6 0.00198 -0.00122 -0.00003 -0.00067 -0.04884 R6 A1 A2 A3 A4 R6 0.53272 A1 -0.00855 0.25132 A2 -0.00005 -0.00126 0.16091 A3 0.00400 -0.00025 0.00029 0.16002 A4 -0.02141 -0.00361 0.00326 0.00055 0.26577 A5 -0.02959 -0.00111 0.00025 -0.00041 0.00391 A6 -0.00906 0.00000 -0.00011 -0.00044 -0.00158 A7 -0.01157 0.00610 -0.00060 -0.00290 0.00246 D1 0.00687 0.00045 -0.00024 0.00003 -0.00182 D2 0.00294 0.00022 -0.00004 -0.00001 -0.00039 D3 -0.00290 -0.00018 0.00020 -0.00005 0.00128 D4 0.01927 0.00246 -0.00047 -0.00031 -0.00235 D5 -0.00151 -0.00206 0.00109 0.00008 0.00331 D6 -0.04079 0.00120 -0.00038 -0.00040 0.00169 A5 A6 A7 D1 D2 A5 0.13042 A6 -0.03534 0.12595 A7 -0.03960 -0.04144 0.11417 D1 -0.00282 -0.00097 0.00265 0.02654 D2 -0.00168 -0.00092 0.00132 0.00073 0.02564 D3 0.00154 0.00004 -0.00193 -0.00068 -0.00035 D4 -0.00264 -0.00316 0.00759 0.00305 0.00187 D5 0.00437 0.00267 -0.01778 -0.00311 -0.00199 D6 -0.00569 -0.00157 0.00371 -0.00233 -0.00136 D3 D4 D5 D6 D3 0.04335 D4 -0.00162 0.01846 D5 0.00142 -0.00852 0.02173 D6 0.00064 -0.00996 0.00731 0.02881 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00969 0.02579 0.03809 0.04550 0.12912 Eigenvalues --- 0.15960 0.16120 0.22123 0.26284 0.34143 Eigenvalues --- 0.37067 0.43366 0.57792 0.72443 1.03458 RFO step: Lambda=-2.49323019D-04 EMin= 9.68623238D-03 Quartic linear search produced a step of 0.42985. Iteration 1 RMS(Cart)= 0.03380570 RMS(Int)= 0.00088751 Iteration 2 RMS(Cart)= 0.00099648 RMS(Int)= 0.00009242 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00009242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53026 0.00018 -0.00009 0.00113 0.00104 2.53129 R2 2.26959 0.00031 -0.00042 0.00049 0.00007 2.26966 R3 2.07244 0.00018 0.00045 0.00049 0.00093 2.07337 R4 2.74227 0.00129 0.01493 -0.00153 0.01341 2.75568 R5 1.90451 0.00904 0.00944 0.00779 0.01723 1.92174 R6 1.91631 0.00788 0.00814 0.00745 0.01559 1.93190 A1 2.19408 -0.00043 0.00321 -0.00329 -0.00008 2.19399 A2 1.89000 0.00051 -0.00153 0.00427 0.00273 1.89273 A3 2.19908 -0.00008 -0.00165 -0.00096 -0.00262 2.19646 A4 1.98000 0.00176 -0.00420 0.01433 0.01013 1.99013 A5 1.77348 0.00079 -0.00250 0.01374 0.01112 1.78460 A6 1.81864 0.00085 -0.00587 0.01062 0.00448 1.82312 A7 1.88173 -0.00019 -0.02192 0.01525 -0.00680 1.87493 D1 -0.11075 0.00054 0.00124 0.01444 0.01569 -0.09506 D2 3.03929 0.00031 -0.00169 0.01197 0.01028 3.04957 D3 -3.13169 -0.00027 -0.00344 -0.00292 -0.00636 -3.13805 D4 2.30892 -0.00027 -0.06369 -0.02117 -0.08481 2.22411 D5 0.35460 -0.00062 -0.03688 -0.04599 -0.08292 0.27168 D6 -1.90614 -0.00119 0.01538 -0.02238 -0.00723 -1.91336 Item Value Threshold Converged? Maximum Force 0.009038 0.000002 NO RMS Force 0.002837 0.000001 NO Maximum Displacement 0.079825 0.000006 NO RMS Displacement 0.034014 0.000004 NO Predicted change in Energy=-2.092519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017418 0.021554 0.029844 2 8 0 -0.001442 -0.133720 1.360183 3 7 0 1.321953 -0.210261 1.967830 4 1 0 1.267399 0.499688 2.693889 5 1 0 1.955188 0.138912 1.245180 6 8 0 0.998444 0.189127 -0.642494 7 1 0 -1.014394 -0.027202 -0.340011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339503 0.000000 3 N 2.347625 1.458242 0.000000 4 H 2.981309 1.946776 1.016940 0.000000 5 H 2.290365 1.978877 1.022316 1.643767 0.000000 6 O 1.201055 2.261574 2.660444 3.361583 2.116883 7 H 1.097181 1.981938 3.289097 3.832590 3.370288 6 7 6 O 0.000000 7 H 2.046903 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804075 0.440120 0.005348 2 8 0 -0.503050 0.732752 -0.002259 3 7 0 -1.371554 -0.432123 -0.125684 4 1 0 -2.004948 -0.313347 0.661000 5 1 0 -0.764586 -1.226724 0.087226 6 8 0 1.275018 -0.664719 0.014008 7 1 0 1.370223 1.379951 0.005480 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6148287 7.0623709 5.3301733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.1453899080 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001811 -0.000727 0.002054 Ang= -0.32 deg. 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 canonical form, NReq=33243006. 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) = -245.142261302 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000373556 0.000881336 0.000730818 2 8 0.002495138 -0.000554976 0.001734368 3 7 -0.002851716 -0.001582547 -0.001949645 4 1 -0.000947120 0.001305204 0.000608482 5 1 0.000473622 0.000315955 -0.001089993 6 8 0.000384116 -0.000314905 -0.000273525 7 1 0.000072404 -0.000050067 0.000239495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851716 RMS 0.001201184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004033392 RMS 0.001192120 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.14D-04 DEPred=-2.09D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 9.5374D-01 3.7400D-01 Trust test= 1.02D+00 RLast= 1.25D-01 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58051 R2 -0.00033 1.03464 R3 0.00047 -0.00011 0.34201 R4 0.00911 -0.00408 0.00100 0.49241 R5 -0.00300 -0.00295 0.00021 -0.01345 0.53302 R6 -0.00202 -0.00244 0.00019 -0.01211 0.07900 A1 -0.00084 0.00027 -0.00023 -0.01037 -0.00876 A2 0.00151 -0.00022 0.00034 0.00829 0.00501 A3 -0.00036 0.00013 -0.00004 0.00069 0.00427 A4 0.00812 -0.00134 0.00163 0.03905 -0.00146 A5 0.00604 -0.00418 0.00150 0.05561 -0.00594 A6 0.00170 -0.00285 0.00073 0.02687 -0.00259 A7 0.00175 -0.00190 0.00130 0.02840 -0.01528 D1 -0.00069 0.00045 -0.00010 -0.01018 0.00003 D2 -0.00020 0.00028 -0.00004 -0.00518 -0.00112 D3 0.00046 -0.00023 0.00010 0.00659 0.00136 D4 -0.00058 0.00147 0.00054 -0.00526 0.03056 D5 0.00031 -0.00166 -0.00001 0.02610 0.00393 D6 -0.00030 0.00042 -0.00058 -0.01965 -0.04604 R6 A1 A2 A3 A4 R6 0.49603 A1 -0.00795 0.25142 A2 0.00476 -0.00170 0.16186 A3 0.00375 -0.00022 0.00004 0.16005 A4 0.00110 -0.00553 0.00749 -0.00047 0.28432 A5 -0.00325 -0.00275 0.00427 -0.00138 0.02095 A6 -0.00118 -0.00032 0.00116 -0.00069 0.00355 A7 -0.01099 0.00628 -0.00232 -0.00292 -0.00436 D1 -0.00036 0.00079 -0.00069 0.00018 -0.00353 D2 -0.00109 0.00038 -0.00028 0.00007 -0.00125 D3 0.00141 -0.00038 0.00046 -0.00013 0.00230 D4 0.02557 0.00210 -0.00063 -0.00058 -0.00257 D5 0.00426 -0.00222 0.00145 0.00005 0.00432 D6 -0.03861 0.00159 -0.00186 -0.00008 -0.00543 A5 A6 A7 D1 D2 A5 0.14574 A6 -0.03077 0.12727 A7 -0.04472 -0.04191 0.11335 D1 -0.00389 -0.00123 0.00355 0.02625 D2 -0.00216 -0.00102 0.00165 0.00054 0.02552 D3 0.00214 0.00018 -0.00245 -0.00050 -0.00023 D4 -0.00198 -0.00220 0.00517 0.00326 0.00189 D5 0.00432 0.00232 -0.01754 -0.00268 -0.00168 D6 -0.01374 -0.00428 0.00614 -0.00063 -0.00039 D3 D4 D5 D6 D3 0.04323 D4 -0.00174 0.01663 D5 0.00115 -0.00808 0.02091 D6 -0.00038 -0.01005 0.00558 0.02918 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.02553 0.03791 0.04484 0.12810 Eigenvalues --- 0.16027 0.17097 0.22142 0.27955 0.34204 Eigenvalues --- 0.43343 0.50651 0.58125 0.60493 1.03473 RFO step: Lambda=-9.81724085D-05 EMin= 7.14237622D-03 Quartic linear search produced a step of 0.01463. Iteration 1 RMS(Cart)= 0.02043163 RMS(Int)= 0.00032163 Iteration 2 RMS(Cart)= 0.00031098 RMS(Int)= 0.00003571 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53129 -0.00062 0.00002 -0.00076 -0.00075 2.53054 R2 2.26966 0.00042 0.00000 0.00034 0.00034 2.27001 R3 2.07337 -0.00015 0.00001 -0.00021 -0.00020 2.07317 R4 2.75568 -0.00403 0.00020 -0.00318 -0.00299 2.75269 R5 1.92174 0.00140 0.00025 0.00562 0.00588 1.92761 R6 1.93190 0.00117 0.00023 0.00502 0.00525 1.93714 A1 2.19399 0.00013 -0.00000 0.00076 0.00075 2.19475 A2 1.89273 -0.00028 0.00004 -0.00105 -0.00101 1.89171 A3 2.19646 0.00015 -0.00004 0.00031 0.00026 2.19673 A4 1.99013 -0.00176 0.00015 -0.00445 -0.00430 1.98583 A5 1.78460 -0.00164 0.00016 -0.01139 -0.01127 1.77333 A6 1.82312 -0.00000 0.00007 -0.00565 -0.00568 1.81744 A7 1.87493 0.00030 -0.00010 -0.00846 -0.00863 1.86631 D1 -0.09506 0.00042 0.00023 0.01490 0.01513 -0.07993 D2 3.04957 0.00022 0.00015 0.00963 0.00978 3.05934 D3 -3.13805 -0.00024 -0.00009 -0.00617 -0.00626 3.13888 D4 2.22411 -0.00044 -0.00124 -0.05123 -0.05243 2.17168 D5 0.27168 -0.00017 -0.00121 -0.03597 -0.03722 0.23446 D6 -1.91336 0.00057 -0.00011 0.01380 0.01361 -1.89975 Item Value Threshold Converged? Maximum Force 0.004033 0.000002 NO RMS Force 0.001192 0.000001 NO Maximum Displacement 0.040496 0.000006 NO RMS Displacement 0.020502 0.000004 NO Predicted change in Energy=-4.924463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020879 0.024585 0.037017 2 8 0 -0.001910 -0.151853 1.364253 3 7 0 1.320798 -0.216436 1.970991 4 1 0 1.260728 0.521118 2.673065 5 1 0 1.950139 0.121703 1.235868 6 8 0 1.003465 0.203547 -0.630414 7 1 0 -1.009533 -0.024566 -0.336361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339107 0.000000 3 N 2.342678 1.456660 0.000000 4 H 2.955084 1.939106 1.020049 0.000000 5 H 2.273482 1.975300 1.025092 1.643275 0.000000 6 O 1.201236 2.261810 2.654128 3.328664 2.094254 7 H 1.097076 1.980807 3.284986 3.809003 3.354543 6 7 6 O 0.000000 7 H 2.047112 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800354 0.441260 0.008306 2 8 0 -0.506272 0.734005 -0.007037 3 7 0 -1.368572 -0.434133 -0.124306 4 1 0 -1.969164 -0.328743 0.693424 5 1 0 -0.744743 -1.225579 0.063479 6 8 0 1.272044 -0.663480 0.013328 7 1 0 1.365612 1.381492 0.013082 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5431403 7.1021684 5.3520930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.2645526390 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000586 -0.000583 -0.001229 Ang= -0.17 deg. 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 canonical form, NReq=33243006. 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) = -245.142299892 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000852383 0.000124708 -0.000035626 2 8 0.002140203 -0.000717439 0.000353250 3 7 -0.001831507 0.002042568 -0.000339658 4 1 0.000430425 -0.000846176 -0.000099035 5 1 -0.000195808 -0.000651043 0.000367445 6 8 0.000232503 -0.000011996 -0.000188329 7 1 0.000076567 0.000059378 -0.000058046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140203 RMS 0.000851216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504416 RMS 0.000582988 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 Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.86D-05 DEPred=-4.92D-05 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 9.5374D-01 2.1233D-01 Trust test= 7.84D-01 RLast= 7.08D-02 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58321 R2 0.00113 1.03344 R3 0.00025 0.00016 0.34197 R4 0.00265 0.00563 -0.00090 0.41285 R5 -0.01157 -0.01097 0.00207 0.02361 0.55949 R6 -0.00930 -0.00930 0.00179 0.01971 0.10167 A1 -0.00108 0.00018 -0.00023 -0.01097 -0.00895 A2 0.00260 0.00029 0.00031 0.00588 0.00198 A3 -0.00091 -0.00014 0.00002 0.00176 0.00632 A4 0.01836 0.00227 0.00123 0.02677 -0.03711 A5 0.01378 -0.00001 0.00088 0.03225 -0.03545 A6 0.00010 -0.00241 0.00072 0.01921 0.00505 A7 0.00302 -0.00221 0.00140 0.03694 -0.01406 D1 -0.00072 -0.00082 0.00017 -0.00132 -0.00089 D2 0.00029 -0.00049 0.00014 0.00065 -0.00389 D3 0.00061 0.00056 -0.00006 0.00149 0.00165 D4 0.00261 0.00220 0.00048 -0.00438 0.02135 D5 -0.00323 -0.00047 -0.00034 0.01340 0.01917 D6 -0.00438 0.00023 -0.00062 -0.02390 -0.02961 R6 A1 A2 A3 A4 R6 0.51546 A1 -0.00814 0.25140 A2 0.00224 -0.00192 0.16240 A3 0.00550 -0.00023 -0.00014 0.16018 A4 -0.02916 -0.00660 0.01168 -0.00250 0.32146 A5 -0.02842 -0.00374 0.00696 -0.00317 0.04962 A6 0.00531 -0.00035 0.00056 -0.00035 -0.00158 A7 -0.00997 0.00674 -0.00141 -0.00298 -0.00001 D1 -0.00115 0.00085 -0.00067 0.00023 -0.00479 D2 -0.00345 0.00035 -0.00007 -0.00000 -0.00036 D3 0.00166 -0.00040 0.00052 -0.00019 0.00354 D4 0.01774 0.00201 0.00078 -0.00117 0.00880 D5 0.01727 -0.00202 0.00005 0.00072 -0.00620 D6 -0.02464 0.00199 -0.00344 0.00076 -0.01912 A5 A6 A7 D1 D2 A5 0.16572 A6 -0.03705 0.12678 A7 -0.03820 -0.03964 0.11078 D1 -0.00379 -0.00006 0.00282 0.02549 D2 -0.00075 -0.00047 0.00140 -0.00009 0.02509 D3 0.00259 -0.00052 -0.00212 -0.00009 0.00015 D4 0.00836 -0.00234 0.00519 0.00256 0.00196 D5 -0.00623 0.00182 -0.01755 -0.00071 -0.00073 D6 -0.02580 -0.00359 0.00563 0.00074 -0.00003 D3 D4 D5 D6 D3 0.04301 D4 -0.00123 0.01947 D5 -0.00012 -0.01065 0.02075 D6 -0.00137 -0.01354 0.00762 0.03295 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00624 0.02512 0.03829 0.05493 0.12695 Eigenvalues --- 0.16019 0.17492 0.22143 0.31519 0.34211 Eigenvalues --- 0.42959 0.43363 0.58132 0.66343 1.03405 RFO step: Lambda=-2.60320194D-05 EMin= 6.24495601D-03 Quartic linear search produced a step of -0.17810. Iteration 1 RMS(Cart)= 0.00383209 RMS(Int)= 0.00002416 Iteration 2 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53054 0.00029 0.00013 -0.00001 0.00013 2.53067 R2 2.27001 0.00029 -0.00006 0.00040 0.00034 2.27034 R3 2.07317 -0.00005 0.00004 -0.00030 -0.00026 2.07291 R4 2.75269 -0.00150 0.00053 -0.00568 -0.00515 2.74754 R5 1.92761 -0.00070 -0.00105 0.00093 -0.00011 1.92750 R6 1.93714 -0.00060 -0.00093 0.00080 -0.00014 1.93701 A1 2.19475 -0.00003 -0.00013 -0.00018 -0.00031 2.19443 A2 1.89171 0.00011 0.00018 0.00013 0.00031 1.89202 A3 2.19673 -0.00008 -0.00005 0.00005 -0.00000 2.19672 A4 1.98583 0.00124 0.00077 0.00185 0.00262 1.98845 A5 1.77333 0.00101 0.00201 0.00475 0.00674 1.78008 A6 1.81744 -0.00005 0.00101 0.00302 0.00401 1.82145 A7 1.86631 0.00032 0.00154 0.00419 0.00571 1.87202 D1 -0.07993 0.00010 -0.00269 0.00730 0.00461 -0.07532 D2 3.05934 0.00009 -0.00174 0.00566 0.00391 3.06326 D3 3.13888 -0.00001 0.00112 -0.00193 -0.00081 3.13806 D4 2.17168 0.00023 0.00934 -0.01334 -0.00399 2.16769 D5 0.23446 -0.00044 0.00663 -0.02047 -0.01385 0.22061 D6 -1.89975 -0.00044 -0.00242 -0.00651 -0.00895 -1.90870 Item Value Threshold Converged? Maximum Force 0.001504 0.000002 NO RMS Force 0.000583 0.000001 NO Maximum Displacement 0.010012 0.000006 NO RMS Displacement 0.003836 0.000004 NO Predicted change in Energy=-1.489368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020468 0.024885 0.036434 2 8 0 -0.000585 -0.154639 1.363353 3 7 0 1.318737 -0.213366 1.971526 4 1 0 1.261066 0.523542 2.674390 5 1 0 1.952449 0.116405 1.236457 6 8 0 1.002434 0.206535 -0.631503 7 1 0 -1.010004 -0.025264 -0.336237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339173 0.000000 3 N 2.342402 1.453937 0.000000 4 H 2.957457 1.941781 1.019989 0.000000 5 H 2.276177 1.975831 1.025020 1.646640 0.000000 6 O 1.201413 2.261845 2.655583 3.331112 2.097600 7 H 1.096938 1.980978 3.283929 3.810883 3.357018 6 7 6 O 0.000000 7 H 2.047150 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800358 0.441489 0.009044 2 8 0 -0.506689 0.732537 -0.008382 3 7 0 -1.368851 -0.432608 -0.122615 4 1 0 -1.970590 -0.331914 0.694789 5 1 0 -0.746506 -1.227694 0.053994 6 8 0 1.273229 -0.662942 0.013343 7 1 0 1.364588 1.382167 0.015570 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5913872 7.0953968 5.3510916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.2832333773 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.79D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000241 0.000018 -0.000128 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142319577 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000292032 0.000170561 -0.000163529 2 8 0.001311562 -0.000232574 0.000397676 3 7 -0.000696255 0.001007937 -0.000084736 4 1 0.000139109 -0.000621685 -0.000639332 5 1 -0.000508829 -0.000290176 0.000525532 6 8 0.000020696 -0.000031468 -0.000008880 7 1 0.000025749 -0.000002594 -0.000026731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311562 RMS 0.000488837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001054703 RMS 0.000391677 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 3 4 5 6 7 8 DE= -1.97D-05 DEPred=-1.49D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 9.5374D-01 6.3846D-02 Trust test= 1.32D+00 RLast= 2.13D-02 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58241 R2 -0.00161 1.03492 R3 0.00073 0.00006 0.34196 R4 0.01499 0.01474 -0.00352 0.32447 R5 -0.01387 0.00421 -0.00056 -0.02031 0.59148 R6 -0.01135 0.00403 -0.00051 -0.01857 0.12999 A1 -0.00108 0.00055 -0.00029 -0.01135 -0.00769 A2 0.00214 -0.00033 0.00045 0.00976 0.00254 A3 -0.00058 -0.00024 0.00006 0.00055 0.00519 A4 0.01249 -0.00207 0.00217 0.06888 -0.02195 A5 0.00840 0.00201 0.00059 0.05333 -0.01113 A6 -0.00028 -0.00137 0.00053 0.01310 0.00608 A7 0.00055 0.00050 0.00123 0.03277 0.00060 D1 -0.00206 -0.00052 0.00021 0.00296 0.00519 D2 -0.00072 -0.00013 0.00015 0.00457 0.00168 D3 0.00095 0.00083 -0.00014 -0.00107 0.00029 D4 0.00066 0.00327 0.00048 0.00064 0.03259 D5 0.00067 0.00026 -0.00072 -0.00794 0.00272 D6 -0.00171 -0.00235 -0.00026 -0.03144 -0.04600 R6 A1 A2 A3 A4 R6 0.54053 A1 -0.00704 0.25141 A2 0.00275 -0.00195 0.16229 A3 0.00453 -0.00036 0.00001 0.16019 A4 -0.01591 -0.00600 0.00972 -0.00174 0.30121 A5 -0.00716 -0.00261 0.00526 -0.00337 0.03934 A6 0.00619 -0.00019 0.00042 -0.00032 -0.00175 A7 0.00292 0.00690 -0.00173 -0.00291 -0.00282 D1 0.00417 0.00098 -0.00100 0.00029 -0.00769 D2 0.00143 0.00045 -0.00028 -0.00001 -0.00218 D3 0.00047 -0.00041 0.00061 -0.00022 0.00469 D4 0.02761 0.00217 0.00043 -0.00117 0.00565 D5 0.00288 -0.00240 0.00116 0.00053 0.00412 D6 -0.03907 0.00145 -0.00292 0.00100 -0.01674 A5 A6 A7 D1 D2 A5 0.16861 A6 -0.03736 0.12583 A7 -0.03737 -0.03757 0.11953 D1 -0.00422 0.00049 0.00449 0.02558 D2 -0.00037 0.00006 0.00247 -0.00002 0.02517 D3 0.00316 -0.00078 -0.00227 0.00003 0.00026 D4 0.00915 -0.00094 0.00866 0.00302 0.00228 D5 -0.00368 0.00036 -0.01939 -0.00001 -0.00027 D6 -0.03106 -0.00486 0.00370 0.00028 -0.00070 D3 D4 D5 D6 D3 0.04294 D4 -0.00110 0.02067 D5 -0.00072 -0.01034 0.01648 D6 -0.00163 -0.01478 0.00788 0.03667 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00547 0.02506 0.03819 0.05429 0.13020 Eigenvalues --- 0.16038 0.18081 0.22193 0.24685 0.34210 Eigenvalues --- 0.40242 0.43360 0.58147 0.71256 1.03536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.25119128D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96656 -0.96656 Iteration 1 RMS(Cart)= 0.00654191 RMS(Int)= 0.00004022 Iteration 2 RMS(Cart)= 0.00004293 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53067 0.00021 0.00012 0.00030 0.00042 2.53109 R2 2.27034 0.00002 0.00032 -0.00017 0.00016 2.27050 R3 2.07291 -0.00002 -0.00025 0.00010 -0.00016 2.07276 R4 2.74754 -0.00105 -0.00497 -0.00040 -0.00537 2.74217 R5 1.92750 -0.00090 -0.00011 -0.00060 -0.00071 1.92679 R6 1.93701 -0.00078 -0.00013 -0.00057 -0.00070 1.93630 A1 2.19443 -0.00003 -0.00030 -0.00012 -0.00042 2.19401 A2 1.89202 0.00005 0.00030 0.00018 0.00048 1.89251 A3 2.19672 -0.00002 -0.00000 -0.00007 -0.00007 2.19665 A4 1.98845 0.00054 0.00253 0.00063 0.00315 1.99160 A5 1.78008 0.00014 0.00652 -0.00411 0.00239 1.78247 A6 1.82145 -0.00006 0.00388 -0.00238 0.00146 1.82291 A7 1.87202 -0.00002 0.00552 -0.00478 0.00071 1.87273 D1 -0.07532 0.00003 0.00445 0.00063 0.00509 -0.07023 D2 3.06326 0.00001 0.00378 -0.00054 0.00324 3.06650 D3 3.13806 -0.00003 -0.00078 -0.00137 -0.00216 3.13591 D4 2.16769 -0.00009 -0.00386 -0.01202 -0.01586 2.15183 D5 0.22061 -0.00010 -0.01338 -0.00458 -0.01798 0.20263 D6 -1.90870 0.00002 -0.00865 0.00587 -0.00281 -1.91151 Item Value Threshold Converged? Maximum Force 0.001055 0.000002 NO RMS Force 0.000392 0.000001 NO Maximum Displacement 0.016406 0.000006 NO RMS Displacement 0.006550 0.000004 NO Predicted change in Energy=-6.258797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020632 0.026086 0.037008 2 8 0 0.001447 -0.159905 1.363289 3 7 0 1.316923 -0.212717 1.973543 4 1 0 1.260127 0.530140 2.669637 5 1 0 1.953331 0.107723 1.237196 6 8 0 1.001825 0.212923 -0.630783 7 1 0 -1.009719 -0.026153 -0.335469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339397 0.000000 3 N 2.342556 1.451095 0.000000 4 H 2.953161 1.940872 1.019613 0.000000 5 H 2.276497 1.974177 1.024648 1.646468 0.000000 6 O 1.201496 2.261876 2.657625 3.325676 2.098994 7 H 1.096856 1.981446 3.283231 3.806879 3.357211 6 7 6 O 0.000000 7 H 2.047115 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800133 0.441763 0.009949 2 8 0 -0.507551 0.730815 -0.009951 3 7 0 -1.369810 -0.431000 -0.121177 4 1 0 -1.962820 -0.337339 0.702945 5 1 0 -0.746747 -1.228161 0.040782 6 8 0 1.274319 -0.662197 0.013363 7 1 0 1.363292 1.382979 0.017518 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6417662 7.0890080 5.3515940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3168467689 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000344 -0.000164 -0.000242 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142326986 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000132131 0.000046927 -0.000193983 2 8 -0.000046053 -0.000065807 0.000058224 3 7 0.000200885 0.000525199 0.000109156 4 1 0.000139611 -0.000389278 -0.000480843 5 1 -0.000341957 -0.000115799 0.000382189 6 8 -0.000083572 0.000004492 0.000091470 7 1 -0.000001046 -0.000005734 0.000033787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525199 RMS 0.000227871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619320 RMS 0.000196258 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 3 4 5 6 7 8 9 DE= -7.41D-06 DEPred=-6.26D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 9.5374D-01 7.7789D-02 Trust test= 1.18D+00 RLast= 2.59D-02 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58220 R2 -0.00187 1.03866 R3 0.00115 -0.00022 0.34199 R4 0.02279 -0.00146 -0.00368 0.35107 R5 -0.00657 0.00849 -0.00174 -0.08111 0.55590 R6 -0.00508 0.00739 -0.00152 -0.06984 0.09838 A1 -0.00107 0.00105 -0.00042 -0.01453 -0.00805 A2 0.00272 0.00044 0.00055 0.00646 0.00472 A3 -0.00073 -0.00110 0.00009 0.00436 0.00380 A4 0.01332 0.00436 0.00279 0.05293 0.00241 A5 0.00776 0.00049 0.00097 0.06506 -0.01000 A6 -0.00040 -0.00202 0.00068 0.01590 0.00562 A7 0.00049 0.00278 0.00093 0.01688 -0.00278 D1 -0.00222 0.00098 0.00016 -0.00283 0.00760 D2 -0.00093 0.00062 0.00013 0.00196 0.00278 D3 0.00107 0.00019 -0.00016 0.00054 -0.00163 D4 0.00152 0.00413 0.00033 -0.00889 0.02883 D5 0.00139 -0.00075 -0.00089 -0.00850 -0.00278 D6 -0.00304 -0.00317 -0.00009 -0.02164 -0.04004 R6 A1 A2 A3 A4 R6 0.51253 A1 -0.00738 0.25142 A2 0.00456 -0.00207 0.16296 A3 0.00346 -0.00049 -0.00028 0.16046 A4 0.00439 -0.00550 0.01345 -0.00394 0.32087 A5 -0.00630 -0.00216 0.00528 -0.00322 0.03643 A6 0.00578 -0.00016 0.00037 -0.00020 -0.00305 A7 -0.00027 0.00738 -0.00131 -0.00321 0.00061 D1 0.00610 0.00122 -0.00060 -0.00008 -0.00499 D2 0.00230 0.00062 -0.00010 -0.00017 -0.00113 D3 -0.00112 -0.00051 0.00041 -0.00004 0.00352 D4 0.02423 0.00215 0.00082 -0.00135 0.00913 D5 -0.00170 -0.00280 0.00067 0.00084 0.00285 D6 -0.03371 0.00135 -0.00354 0.00132 -0.02190 A5 A6 A7 D1 D2 A5 0.16584 A6 -0.03847 0.12542 A7 -0.04021 -0.03751 0.12147 D1 -0.00521 0.00024 0.00552 0.02616 D2 -0.00118 -0.00013 0.00288 0.00024 0.02526 D3 0.00355 -0.00068 -0.00277 -0.00021 0.00016 D4 0.00901 -0.00057 0.00891 0.00354 0.00252 D5 -0.00154 0.00070 -0.01997 -0.00027 -0.00023 D6 -0.03083 -0.00481 0.00557 -0.00004 -0.00073 D3 D4 D5 D6 D3 0.04302 D4 -0.00142 0.02029 D5 -0.00067 -0.01115 0.01575 D6 -0.00131 -0.01368 0.00832 0.03524 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00439 0.02558 0.03837 0.05420 0.13254 Eigenvalues --- 0.16071 0.17742 0.22061 0.27036 0.34229 Eigenvalues --- 0.39596 0.43357 0.58274 0.67839 1.03909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-2.27292070D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68028 -0.83004 0.14976 Iteration 1 RMS(Cart)= 0.00483319 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53109 0.00008 0.00027 -0.00006 0.00021 2.53130 R2 2.27050 -0.00012 0.00006 -0.00014 -0.00008 2.27041 R3 2.07276 -0.00001 -0.00007 -0.00000 -0.00007 2.07269 R4 2.74217 0.00000 -0.00288 0.00185 -0.00103 2.74114 R5 1.92679 -0.00062 -0.00047 -0.00031 -0.00077 1.92602 R6 1.93630 -0.00052 -0.00046 -0.00020 -0.00066 1.93565 A1 2.19401 -0.00002 -0.00024 0.00004 -0.00020 2.19381 A2 1.89251 -0.00002 0.00028 -0.00039 -0.00010 1.89241 A3 2.19665 0.00004 -0.00005 0.00035 0.00030 2.19696 A4 1.99160 -0.00011 0.00175 -0.00178 -0.00003 1.99158 A5 1.78247 0.00011 0.00062 0.00083 0.00145 1.78392 A6 1.82291 -0.00003 0.00039 -0.00004 0.00035 1.82326 A7 1.87273 -0.00011 -0.00037 -0.00074 -0.00111 1.87162 D1 -0.07023 -0.00003 0.00277 -0.00187 0.00091 -0.06933 D2 3.06650 -0.00002 0.00162 -0.00105 0.00057 3.06708 D3 3.13591 0.00001 -0.00135 0.00096 -0.00039 3.13552 D4 2.15183 -0.00011 -0.01019 -0.00113 -0.01132 2.14051 D5 0.20263 -0.00002 -0.01015 -0.00061 -0.01077 0.19187 D6 -1.91151 0.00003 -0.00057 -0.00004 -0.00061 -1.91212 Item Value Threshold Converged? Maximum Force 0.000619 0.000002 NO RMS Force 0.000196 0.000001 NO Maximum Displacement 0.011242 0.000006 NO RMS Displacement 0.004833 0.000004 NO Predicted change in Energy=-1.123228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020851 0.026775 0.037796 2 8 0 0.001103 -0.162986 1.363647 3 7 0 1.315718 -0.212766 1.974714 4 1 0 1.260871 0.534759 2.665346 5 1 0 1.952877 0.101774 1.236958 6 8 0 1.002172 0.218083 -0.628457 7 1 0 -1.009026 -0.027543 -0.335585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339507 0.000000 3 N 2.342160 1.450550 0.000000 4 H 2.949529 1.941208 1.019203 0.000000 5 H 2.275157 1.973719 1.024299 1.645187 0.000000 6 O 1.201451 2.261820 2.657149 3.319089 2.096936 7 H 1.096818 1.981437 3.282716 3.804498 3.355962 6 7 6 O 0.000000 7 H 2.047199 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799953 0.441774 0.010062 2 8 0 -0.507790 0.731036 -0.010301 3 7 0 -1.369856 -0.430327 -0.120636 4 1 0 -1.956057 -0.343234 0.708556 5 1 0 -0.745404 -1.227882 0.031534 6 8 0 1.273741 -0.662308 0.013611 7 1 0 1.363131 1.382935 0.017514 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6357150 7.0932780 5.3542967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3377865808 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000330 -0.000124 -0.000055 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142328492 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000069524 0.000059918 -0.000138932 2 8 -0.000143598 -0.000009471 -0.000008697 3 7 0.000341921 0.000182389 0.000207416 4 1 0.000007328 -0.000160961 -0.000201008 5 1 -0.000194341 -0.000056821 0.000148418 6 8 -0.000074729 -0.000011275 -0.000003389 7 1 -0.000006106 -0.000003779 -0.000003809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341921 RMS 0.000133967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254331 RMS 0.000108711 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.51D-06 DEPred=-1.12D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 9.5374D-01 4.7576D-02 Trust test= 1.34D+00 RLast= 1.59D-02 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58406 R2 0.00163 1.03486 R3 0.00242 -0.00055 0.34215 R4 0.03892 0.00077 -0.00101 0.39616 R5 0.02144 -0.01429 -0.00165 -0.03889 0.45940 R6 0.01728 -0.01217 -0.00173 -0.03915 0.01307 A1 0.00321 0.00086 0.00022 -0.00043 -0.00334 A2 0.00293 -0.00079 0.00034 0.00205 -0.00410 A3 -0.00463 -0.00052 -0.00041 -0.00643 0.00251 A4 0.02417 0.00282 0.00441 0.07958 0.00363 A5 -0.00181 0.00485 0.00033 0.04611 0.00539 A6 -0.00126 -0.00192 0.00062 0.01375 0.00793 A7 0.00675 -0.00093 0.00146 0.03378 -0.01432 D1 -0.00072 -0.00018 0.00028 0.00213 0.00367 D2 -0.00021 -0.00007 0.00016 0.00424 0.00032 D3 0.00026 0.00067 -0.00024 -0.00188 -0.00053 D4 0.00722 0.00035 0.00045 -0.00147 0.01228 D5 0.00318 -0.00081 -0.00085 -0.00731 -0.00449 D6 -0.00268 -0.00024 0.00054 -0.01470 -0.02005 R6 A1 A2 A3 A4 R6 0.43773 A1 -0.00474 0.25487 A2 -0.00257 -0.00335 0.16321 A3 0.00347 -0.00320 0.00073 0.16251 A4 0.00264 0.00084 0.01216 -0.00921 0.33904 A5 0.00858 -0.00594 0.00770 -0.00057 0.02873 A6 0.00797 -0.00065 0.00046 0.00023 -0.00478 A7 -0.01134 0.00997 -0.00277 -0.00486 0.00506 D1 0.00250 0.00172 -0.00101 -0.00041 -0.00434 D2 0.00011 0.00080 -0.00034 -0.00023 -0.00118 D3 -0.00002 -0.00084 0.00062 0.00020 0.00296 D4 0.00936 0.00346 -0.00059 -0.00198 0.01156 D5 -0.00359 -0.00175 0.00011 0.00009 0.00505 D6 -0.01751 0.00397 -0.00362 -0.00101 -0.01642 A5 A6 A7 D1 D2 A5 0.16626 A6 -0.03832 0.12565 A7 -0.04086 -0.03700 0.11881 D1 -0.00501 0.00040 0.00471 0.02578 D2 -0.00087 0.00002 0.00226 0.00003 0.02515 D3 0.00362 -0.00075 -0.00271 -0.00013 0.00021 D4 0.01087 -0.00037 0.00696 0.00305 0.00208 D5 -0.00208 0.00018 -0.01874 0.00009 -0.00011 D6 -0.03679 -0.00551 0.01099 0.00132 0.00001 D3 D4 D5 D6 D3 0.04302 D4 -0.00132 0.01743 D5 -0.00078 -0.01129 0.01574 D6 -0.00191 -0.00981 0.00898 0.03460 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00342 0.02541 0.03835 0.05712 0.12997 Eigenvalues --- 0.16032 0.18695 0.23234 0.27763 0.34241 Eigenvalues --- 0.41481 0.43613 0.50603 0.60127 1.03554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-7.88728639D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24490 -0.01815 -0.38438 0.15762 Iteration 1 RMS(Cart)= 0.00213015 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53130 0.00015 0.00013 0.00019 0.00032 2.53162 R2 2.27041 -0.00006 -0.00004 -0.00004 -0.00008 2.27034 R3 2.07269 0.00001 -0.00001 0.00001 0.00000 2.07269 R4 2.74114 0.00021 -0.00066 0.00097 0.00031 2.74145 R5 1.92602 -0.00025 -0.00033 -0.00007 -0.00040 1.92561 R6 1.93565 -0.00025 -0.00030 -0.00011 -0.00041 1.93524 A1 2.19381 0.00007 -0.00010 0.00038 0.00029 2.19410 A2 1.89241 -0.00003 0.00004 -0.00022 -0.00018 1.89222 A3 2.19696 -0.00003 0.00006 -0.00016 -0.00010 2.19685 A4 1.99158 0.00013 0.00030 0.00019 0.00049 1.99207 A5 1.78392 -0.00002 -0.00016 0.00023 0.00007 1.78399 A6 1.82326 -0.00004 -0.00021 -0.00030 -0.00050 1.82276 A7 1.87162 -0.00001 -0.00101 0.00016 -0.00085 1.87078 D1 -0.06933 0.00000 0.00065 0.00015 0.00080 -0.06852 D2 3.06708 -0.00000 0.00026 0.00020 0.00046 3.06754 D3 3.13552 -0.00001 -0.00046 0.00006 -0.00040 3.13512 D4 2.14051 -0.00004 -0.00574 0.00004 -0.00570 2.13481 D5 0.19187 -0.00000 -0.00453 -0.00011 -0.00464 0.18723 D6 -1.91212 0.00006 0.00062 0.00018 0.00081 -1.91131 Item Value Threshold Converged? Maximum Force 0.000254 0.000002 NO RMS Force 0.000109 0.000001 NO Maximum Displacement 0.004841 0.000006 NO RMS Displacement 0.002130 0.000004 NO Predicted change in Energy=-3.865187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020966 0.027147 0.037937 2 8 0 0.001174 -0.164514 1.363683 3 7 0 1.315553 -0.213035 1.975750 4 1 0 1.260982 0.536957 2.663409 5 1 0 1.952730 0.099212 1.237337 6 8 0 1.001995 0.220277 -0.628149 7 1 0 -1.008833 -0.027947 -0.335548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339675 0.000000 3 N 2.342810 1.450714 0.000000 4 H 2.947991 1.941254 1.018991 0.000000 5 H 2.274964 1.973344 1.024083 1.644328 0.000000 6 O 1.201410 2.262101 2.658264 3.316884 2.097282 7 H 1.096820 1.981451 3.283157 3.803278 3.355740 6 7 6 O 0.000000 7 H 2.047110 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800047 0.441652 0.010187 2 8 0 -0.507831 0.731051 -0.010561 3 7 0 -1.370648 -0.430007 -0.120396 4 1 0 -1.953068 -0.345273 0.711438 5 1 0 -0.745572 -1.227543 0.027795 6 8 0 1.274053 -0.662292 0.013652 7 1 0 1.363125 1.382875 0.017689 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6371381 7.0895286 5.3526310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3278634375 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000073 -0.000002 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142328913 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000043437 0.000017958 -0.000055079 2 8 -0.000136506 0.000002959 -0.000032309 3 7 0.000202679 0.000065736 0.000065645 4 1 -0.000030062 -0.000040947 -0.000026646 5 1 -0.000035094 -0.000038388 0.000014311 6 8 -0.000031910 -0.000006927 0.000033927 7 1 -0.000012544 -0.000000390 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202679 RMS 0.000062949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147117 RMS 0.000041348 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -4.21D-07 DEPred=-3.87D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.59D-03 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58615 R2 0.01060 1.03008 R3 0.00049 -0.00013 0.34226 R4 0.00576 0.01678 -0.00257 0.32954 R5 0.02773 -0.03119 0.00244 0.01276 0.44730 R6 0.02197 -0.02816 0.00210 0.01074 0.00160 A1 0.00730 0.00486 -0.00090 -0.01532 -0.00540 A2 0.00019 -0.00257 0.00102 0.01086 -0.00003 A3 -0.01042 -0.00159 0.00026 0.00153 0.01136 A4 0.03735 0.00779 0.00277 0.05831 -0.00841 A5 0.00076 0.00523 -0.00040 0.04348 -0.00676 A6 -0.00106 -0.00403 0.00107 0.01722 0.00509 A7 -0.00141 -0.00018 0.00252 0.03639 0.01217 D1 0.00152 -0.00037 0.00035 0.00326 0.00360 D2 0.00020 -0.00012 0.00026 0.00542 0.00189 D3 -0.00072 0.00047 -0.00023 -0.00156 -0.00091 D4 0.00934 -0.00377 0.00119 0.00850 0.00642 D5 0.00206 0.00004 -0.00114 -0.01038 -0.00599 D6 0.00001 0.00294 -0.00037 -0.03075 -0.02226 R6 A1 A2 A3 A4 R6 0.42720 A1 -0.00746 0.25884 A2 0.00150 -0.00585 0.16463 A3 0.01213 -0.00711 0.00254 0.16498 A4 -0.01018 0.00988 0.00767 -0.01717 0.36263 A5 -0.00210 -0.00398 0.00642 -0.00204 0.03209 A6 0.00559 -0.00132 0.00134 0.00195 -0.00723 A7 0.01231 0.00535 -0.00052 -0.00212 -0.00457 D1 0.00192 0.00302 -0.00171 -0.00129 -0.00198 D2 0.00131 0.00106 -0.00057 -0.00048 -0.00094 D3 -0.00010 -0.00148 0.00102 0.00079 0.00157 D4 0.00413 0.00324 0.00019 0.00010 0.00896 D5 -0.00461 -0.00210 0.00037 0.00015 0.00508 D6 -0.01995 0.00660 -0.00499 -0.00323 -0.01008 A5 A6 A7 D1 D2 A5 0.16999 A6 -0.03980 0.12484 A7 -0.04707 -0.03317 0.12800 D1 -0.00579 0.00038 0.00569 0.02632 D2 -0.00160 0.00027 0.00331 0.00029 0.02530 D3 0.00395 -0.00080 -0.00299 -0.00043 0.00010 D4 0.00924 -0.00121 0.01164 0.00287 0.00242 D5 -0.00060 -0.00016 -0.02137 -0.00033 -0.00043 D6 -0.03571 -0.00660 0.00889 0.00259 0.00048 D3 D4 D5 D6 D3 0.04316 D4 -0.00146 0.01545 D5 -0.00055 -0.01172 0.01652 D6 -0.00255 -0.01016 0.00823 0.03561 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00307 0.02572 0.03850 0.05523 0.13155 Eigenvalues --- 0.16027 0.19677 0.23232 0.29075 0.34249 Eigenvalues --- 0.41569 0.42892 0.44652 0.60121 1.03389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.35229288D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.22969 -0.12810 -0.14214 0.04054 0.00000 Iteration 1 RMS(Cart)= 0.00075535 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53162 0.00002 0.00008 0.00001 0.00009 2.53170 R2 2.27034 -0.00005 -0.00003 -0.00003 -0.00006 2.27027 R3 2.07269 0.00001 -0.00000 0.00004 0.00004 2.07273 R4 2.74145 0.00015 0.00018 0.00033 0.00051 2.74197 R5 1.92561 -0.00005 -0.00014 0.00003 -0.00011 1.92550 R6 1.93524 -0.00004 -0.00013 0.00002 -0.00011 1.93512 A1 2.19410 -0.00001 0.00006 -0.00009 -0.00003 2.19407 A2 1.89222 0.00000 -0.00007 0.00005 -0.00002 1.89220 A3 2.19685 0.00001 0.00001 0.00004 0.00005 2.19690 A4 1.99207 -0.00001 -0.00002 -0.00001 -0.00003 1.99204 A5 1.78399 -0.00004 0.00007 -0.00029 -0.00022 1.78377 A6 1.82276 -0.00001 -0.00014 -0.00002 -0.00016 1.82261 A7 1.87078 0.00004 -0.00034 0.00035 0.00001 1.87079 D1 -0.06852 -0.00000 0.00007 -0.00001 0.00006 -0.06846 D2 3.06754 0.00000 0.00003 0.00002 0.00005 3.06759 D3 3.13512 0.00000 -0.00004 0.00003 -0.00002 3.13510 D4 2.13481 0.00000 -0.00182 0.00009 -0.00172 2.13309 D5 0.18723 -0.00002 -0.00143 -0.00017 -0.00160 0.18563 D6 -1.91131 0.00001 0.00024 0.00002 0.00026 -1.91105 Item Value Threshold Converged? Maximum Force 0.000147 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.001794 0.000006 NO RMS Displacement 0.000755 0.000004 NO Predicted change in Energy=-6.739329D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020961 0.027259 0.038015 2 8 0 0.001054 -0.164961 1.363724 3 7 0 1.315623 -0.213096 1.976057 4 1 0 1.260967 0.537702 2.662742 5 1 0 1.952754 0.098263 1.237313 6 8 0 1.001995 0.221071 -0.627803 7 1 0 -1.008787 -0.028140 -0.335629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339720 0.000000 3 N 2.343059 1.450986 0.000000 4 H 2.947433 1.941279 1.018932 0.000000 5 H 2.274903 1.973423 1.024023 1.644239 0.000000 6 O 1.201376 2.262097 2.658373 3.315872 2.097065 7 H 1.096841 1.981489 3.283440 3.802919 3.355719 6 7 6 O 0.000000 7 H 2.047124 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800143 0.441592 0.010174 2 8 0 -0.507730 0.731225 -0.010608 3 7 0 -1.370879 -0.429936 -0.120324 4 1 0 -1.952006 -0.345758 0.712398 5 1 0 -0.745550 -1.227466 0.026412 6 8 0 1.273915 -0.662416 0.013708 7 1 0 1.363372 1.382749 0.017613 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6321290 7.0894059 5.3523515 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3235367682 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000030 -0.000024 0.000043 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142328989 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000012560 0.000011770 0.000005401 2 8 -0.000041999 -0.000010171 -0.000014937 3 7 0.000049869 0.000019409 0.000017916 4 1 -0.000012848 -0.000004160 0.000013183 5 1 -0.000003858 -0.000012800 -0.000016180 6 8 -0.000001620 -0.000005422 -0.000006481 7 1 -0.000002104 0.000001374 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049869 RMS 0.000017564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035830 RMS 0.000011833 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -7.66D-08 DEPred=-6.74D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.45D-03 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58685 R2 0.00930 1.03568 R3 0.00044 -0.00058 0.34222 R4 0.00172 0.02111 -0.00561 0.28085 R5 0.02518 -0.02105 0.00093 0.00546 0.44856 R6 0.01967 -0.01961 0.00089 0.00592 0.00302 A1 0.00630 0.00989 -0.00175 -0.02059 0.00075 A2 0.00243 -0.00658 0.00179 0.01660 -0.00659 A3 -0.00901 -0.00574 0.00090 0.00379 0.00399 A4 0.04093 0.00551 0.00356 0.07090 -0.00900 A5 -0.00043 0.00692 -0.00044 0.05263 0.00003 A6 0.00018 -0.00633 0.00153 0.02311 0.00066 A7 -0.01018 0.01143 -0.00007 -0.01072 0.02313 D1 -0.00103 0.00343 -0.00030 -0.00515 0.00890 D2 -0.00168 0.00257 -0.00024 -0.00142 0.00539 D3 0.00010 -0.00081 -0.00001 0.00153 -0.00256 D4 0.01098 -0.00315 0.00128 0.01133 0.00570 D5 0.00203 0.00187 -0.00145 -0.00986 -0.00265 D6 -0.00070 0.00461 -0.00071 -0.03435 -0.01901 R6 A1 A2 A3 A4 R6 0.42878 A1 -0.00229 0.26227 A2 -0.00434 -0.00805 0.16532 A3 0.00582 -0.01023 0.00382 0.16712 A4 -0.01156 0.01143 0.00796 -0.01780 0.36684 A5 0.00380 -0.00177 0.00444 -0.00362 0.02835 A6 0.00163 -0.00191 0.00155 0.00258 -0.00777 A7 0.02328 0.00586 0.00076 -0.00230 -0.00401 D1 0.00684 0.00434 -0.00207 -0.00206 -0.00271 D2 0.00461 0.00179 -0.00084 -0.00095 -0.00157 D3 -0.00164 -0.00191 0.00114 0.00106 0.00175 D4 0.00308 0.00493 -0.00145 -0.00167 0.01018 D5 -0.00182 -0.00073 -0.00091 -0.00159 0.00606 D6 -0.01715 0.00778 -0.00461 -0.00347 -0.00895 A5 A6 A7 D1 D2 A5 0.17164 A6 -0.04109 0.12430 A7 -0.04168 -0.03156 0.12176 D1 -0.00422 0.00008 0.00657 0.02714 D2 -0.00034 0.00015 0.00386 0.00091 0.02577 D3 0.00343 -0.00070 -0.00334 -0.00072 -0.00011 D4 0.00850 -0.00187 0.01583 0.00404 0.00312 D5 0.00101 -0.00028 -0.02211 0.00032 -0.00017 D6 -0.03572 -0.00651 0.00650 0.00205 0.00009 D3 D4 D5 D6 D3 0.04327 D4 -0.00186 0.01603 D5 -0.00073 -0.01183 0.01737 D6 -0.00239 -0.00836 0.00895 0.03514 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00321 0.02685 0.03873 0.05783 0.13064 Eigenvalues --- 0.16061 0.17933 0.22228 0.27940 0.34268 Eigenvalues --- 0.41109 0.43157 0.45105 0.60131 1.03828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.27099460D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.16721 -0.16721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00010867 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53170 0.00000 0.00001 -0.00000 0.00001 2.53172 R2 2.27027 0.00000 -0.00001 0.00000 -0.00001 2.27027 R3 2.07273 0.00000 0.00001 0.00000 0.00001 2.07274 R4 2.74197 0.00004 0.00009 0.00010 0.00019 2.74215 R5 1.92550 0.00001 -0.00002 0.00002 -0.00000 1.92550 R6 1.93512 0.00001 -0.00002 0.00002 -0.00000 1.93512 A1 2.19407 0.00001 -0.00000 0.00005 0.00004 2.19412 A2 1.89220 -0.00001 -0.00000 -0.00003 -0.00003 1.89216 A3 2.19690 -0.00000 0.00001 -0.00002 -0.00001 2.19689 A4 1.99204 -0.00001 -0.00000 -0.00004 -0.00005 1.99199 A5 1.78377 -0.00001 -0.00004 0.00000 -0.00004 1.78373 A6 1.82261 -0.00001 -0.00003 -0.00009 -0.00012 1.82249 A7 1.87079 0.00002 0.00000 0.00013 0.00013 1.87092 D1 -0.06846 0.00001 0.00001 0.00030 0.00031 -0.06815 D2 3.06759 0.00001 0.00001 0.00025 0.00025 3.06784 D3 3.13510 -0.00000 -0.00000 -0.00006 -0.00006 3.13503 D4 2.13309 0.00001 -0.00029 0.00009 -0.00020 2.13289 D5 0.18563 -0.00001 -0.00027 -0.00003 -0.00029 0.18533 D6 -1.91105 0.00001 0.00004 0.00006 0.00010 -1.91095 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-9.277101D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020982 0.027262 0.038029 2 8 0 0.001033 -0.165122 1.363721 3 7 0 1.315694 -0.213069 1.976104 4 1 0 1.260914 0.537773 2.662730 5 1 0 1.952706 0.098243 1.237241 6 8 0 1.002014 0.221048 -0.627792 7 1 0 -1.008777 -0.028037 -0.335613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339727 0.000000 3 N 2.343111 1.451083 0.000000 4 H 2.947390 1.941336 1.018931 0.000000 5 H 2.274799 1.973420 1.024021 1.644318 0.000000 6 O 1.201373 2.262126 2.658407 3.315853 2.096961 7 H 1.096845 1.981476 3.283510 3.802854 3.355622 6 7 6 O 0.000000 7 H 2.047118 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800147 0.441578 0.010227 2 8 0 -0.507716 0.731277 -0.010691 3 7 0 -1.370920 -0.429977 -0.120277 4 1 0 -1.951954 -0.345732 0.712503 5 1 0 -0.745460 -1.227419 0.026368 6 8 0 1.273914 -0.662428 0.013678 7 1 0 1.363391 1.382730 0.017808 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6306925 7.0892938 5.3521946 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3216827313 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142328999 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000003849 -0.000002311 0.000009893 2 8 0.000000288 0.000002412 -0.000002410 3 7 0.000004499 0.000002902 -0.000004967 4 1 -0.000008073 0.000000213 0.000005829 5 1 0.000004399 -0.000005172 -0.000005780 6 8 0.000003239 0.000001701 -0.000002232 7 1 -0.000000502 0.000000256 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009893 RMS 0.000004257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009616 RMS 0.000004210 Search for a local minimum. Step number 13 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 3 4 5 6 7 8 9 10 11 12 13 DE= -9.74D-09 DEPred=-9.28D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.12D-04 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59458 R2 0.00686 1.03856 R3 0.00081 -0.00128 0.34227 R4 0.01672 0.00964 -0.00565 0.29088 R5 0.02644 -0.02408 0.00123 0.00698 0.44427 R6 0.01924 -0.02174 0.00111 0.00497 -0.00088 A1 0.01031 0.00967 -0.00236 -0.02311 -0.00110 A2 -0.00200 -0.00545 0.00200 0.01147 -0.00307 A3 -0.01228 -0.00575 0.00115 0.00247 0.00602 A4 0.04115 0.00894 0.00364 0.06820 -0.00236 A5 0.00324 0.00654 -0.00002 0.07042 -0.00454 A6 -0.00324 -0.00474 0.00197 0.02485 0.00296 A7 -0.00712 0.00776 -0.00155 -0.02801 0.00797 D1 0.00352 0.00131 -0.00048 -0.00099 0.00399 D2 0.00098 0.00115 -0.00043 0.00009 0.00173 D3 -0.00143 -0.00015 0.00007 0.00061 -0.00097 D4 0.01318 -0.00558 0.00154 0.01618 0.00597 D5 -0.00032 0.00368 -0.00145 -0.01166 -0.00377 D6 0.00520 0.00252 -0.00045 -0.02239 -0.02112 R6 A1 A2 A3 A4 R6 0.42558 A1 -0.00456 0.26325 A2 -0.00056 -0.01061 0.16770 A3 0.00817 -0.01265 0.00541 0.16858 A4 -0.00630 0.01420 0.00738 -0.01993 0.37187 A5 -0.00085 0.00399 0.00055 -0.00568 0.02371 A6 0.00403 -0.00126 0.00351 0.00386 -0.00821 A7 0.01054 0.00014 0.00242 -0.00112 0.00239 D1 0.00199 0.00536 -0.00386 -0.00322 -0.00151 D2 0.00115 0.00197 -0.00187 -0.00156 -0.00093 D3 -0.00007 -0.00215 0.00177 0.00155 0.00110 D4 0.00297 0.00474 -0.00136 -0.00103 0.00967 D5 -0.00242 -0.00008 -0.00019 -0.00124 0.00584 D6 -0.02002 0.01148 -0.00754 -0.00520 -0.00943 A5 A6 A7 D1 D2 A5 0.17204 A6 -0.04773 0.12332 A7 -0.02895 -0.02556 0.09090 D1 0.00045 -0.00080 0.00136 0.02812 D2 0.00317 -0.00002 -0.00047 0.00127 0.02580 D3 0.00178 -0.00061 -0.00121 -0.00098 -0.00014 D4 0.00933 -0.00226 0.01333 0.00427 0.00323 D5 -0.00176 -0.00096 -0.01799 -0.00005 -0.00016 D6 -0.03321 -0.01021 0.00952 0.00538 0.00223 D3 D4 D5 D6 D3 0.04332 D4 -0.00196 0.01691 D5 -0.00069 -0.01276 0.01752 D6 -0.00359 -0.00750 0.00699 0.03878 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00317 0.02800 0.03892 0.06018 0.11014 Eigenvalues --- 0.16048 0.16497 0.23702 0.29306 0.34285 Eigenvalues --- 0.41479 0.42854 0.44204 0.61212 1.04098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-1.39213581D-09. 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. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.99834 0.00166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53172 -0.00001 -0.00000 -0.00001 -0.00001 2.53171 R2 2.27027 0.00000 0.00000 0.00000 0.00000 2.27027 R3 2.07274 0.00000 -0.00000 0.00000 0.00000 2.07274 R4 2.74215 -0.00000 -0.00000 0.00000 0.00000 2.74215 R5 1.92550 0.00000 0.00000 0.00001 0.00001 1.92551 R6 1.93512 0.00001 0.00000 0.00001 0.00001 1.93513 A1 2.19412 -0.00000 -0.00000 0.00000 0.00000 2.19412 A2 1.89216 0.00000 0.00000 0.00000 0.00000 1.89217 A3 2.19689 -0.00000 0.00000 -0.00000 -0.00000 2.19689 A4 1.99199 -0.00000 0.00000 -0.00000 -0.00000 1.99199 A5 1.78373 -0.00001 0.00000 -0.00004 -0.00004 1.78369 A6 1.82249 0.00000 0.00000 0.00003 0.00003 1.82251 A7 1.87092 0.00001 -0.00000 0.00009 0.00009 1.87102 D1 -0.06815 -0.00000 -0.00000 -0.00002 -0.00002 -0.06817 D2 3.06784 -0.00000 -0.00000 -0.00001 -0.00001 3.06783 D3 3.13503 0.00000 0.00000 0.00001 0.00001 3.13505 D4 2.13289 0.00000 0.00000 0.00005 0.00005 2.13294 D5 0.18533 -0.00000 0.00000 -0.00004 -0.00004 0.18529 D6 -1.91095 -0.00000 -0.00000 -0.00004 -0.00004 -1.91099 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.783576D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020980 0.027263 0.038035 2 8 0 0.001038 -0.165107 1.363722 3 7 0 1.315705 -0.213053 1.976097 4 1 0 1.260874 0.537774 2.662741 5 1 0 1.952740 0.098207 1.237226 6 8 0 1.002008 0.221062 -0.627794 7 1 0 -1.008779 -0.028048 -0.335607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339721 0.000000 3 N 2.343107 1.451086 0.000000 4 H 2.947380 1.941309 1.018935 0.000000 5 H 2.274817 1.973443 1.024025 1.644382 0.000000 6 O 1.201375 2.262124 2.658403 3.315862 2.096970 7 H 1.096846 1.981473 3.283508 3.802838 3.355644 6 7 6 O 0.000000 7 H 2.047119 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800142 0.441580 0.010219 2 8 0 -0.507715 0.731276 -0.010690 3 7 0 -1.370917 -0.429984 -0.120272 4 1 0 -1.951961 -0.345679 0.712500 5 1 0 -0.745461 -1.227444 0.026322 6 8 0 1.273915 -0.662426 0.013687 7 1 0 1.363389 1.382732 0.017786 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6306473 7.0893175 5.3522027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3216928746 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142329000 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000003136 0.000000504 0.000004982 2 8 0.000003044 -0.000001151 -0.000003565 3 7 -0.000001820 0.000001043 0.000000094 4 1 0.000001425 -0.000000958 -0.000000230 5 1 -0.000000860 0.000000431 -0.000000268 6 8 0.000001596 -0.000000190 -0.000000791 7 1 -0.000000251 0.000000321 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004982 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003503 RMS 0.000001273 Search for a local minimum. Step number 14 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -8.70D-10 DEPred=-9.78D-10 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.38D-04 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58231 R2 0.01556 1.03370 R3 0.00192 -0.00198 0.34218 R4 0.01566 0.01353 -0.00658 0.28029 R5 0.03513 -0.02910 0.00092 0.00715 0.45047 R6 0.02770 -0.02695 0.00081 0.00636 0.00404 A1 0.01096 0.01057 -0.00231 -0.01923 -0.00014 A2 0.00043 -0.00843 0.00194 0.00998 -0.00753 A3 -0.01277 -0.00701 0.00135 0.00211 0.00517 A4 0.03966 0.01096 0.00401 0.06820 -0.00455 A5 -0.01121 0.01414 0.00022 0.06021 -0.00758 A6 -0.00033 -0.00559 0.00148 0.02194 0.00439 A7 0.01369 -0.00384 -0.00278 -0.01637 0.00900 D1 0.00527 0.00041 -0.00079 -0.00386 0.00373 D2 0.00196 0.00043 -0.00056 -0.00055 0.00157 D3 -0.00170 0.00012 0.00010 0.00117 -0.00072 D4 0.01872 -0.00761 0.00113 0.01333 0.01036 D5 -0.00714 0.00685 -0.00106 -0.01077 -0.00832 D6 0.00532 0.00433 -0.00116 -0.03173 -0.02043 R6 A1 A2 A3 A4 R6 0.42952 A1 -0.00373 0.26487 A2 -0.00474 -0.01263 0.16880 A3 0.00756 -0.01445 0.00661 0.16985 A4 -0.00851 0.01490 0.00852 -0.02063 0.37567 A5 -0.00370 -0.00143 0.00706 -0.00447 0.02124 A6 0.00531 0.00029 0.00243 0.00392 -0.00809 A7 0.01077 0.00512 -0.00567 -0.00294 0.00512 D1 0.00129 0.00482 -0.00391 -0.00332 -0.00105 D2 0.00077 0.00150 -0.00195 -0.00158 -0.00092 D3 0.00031 -0.00177 0.00161 0.00155 0.00092 D4 0.00652 0.00629 -0.00432 -0.00200 0.00970 D5 -0.00637 -0.00253 0.00295 -0.00095 0.00596 D6 -0.01980 0.01210 -0.00722 -0.00559 -0.00823 A5 A6 A7 D1 D2 A5 0.19547 A6 -0.04872 0.12173 A7 -0.03546 -0.02677 0.07763 D1 0.00765 -0.00183 -0.00515 0.02926 D2 0.00704 -0.00032 -0.00413 0.00184 0.02605 D3 -0.00055 -0.00045 0.00078 -0.00144 -0.00033 D4 0.00622 -0.00236 0.01420 0.00377 0.00302 D5 0.00665 -0.00056 -0.02043 0.00229 0.00090 D6 -0.02484 -0.01298 0.00416 0.00707 0.00335 D3 D4 D5 D6 D3 0.04348 D4 -0.00182 0.01936 D5 -0.00135 -0.01521 0.02130 D6 -0.00440 -0.00859 0.01110 0.03904 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00326 0.02795 0.03901 0.06033 0.10613 Eigenvalues --- 0.15953 0.18962 0.23709 0.29076 0.34282 Eigenvalues --- 0.41042 0.43153 0.44572 0.60642 1.03800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.60457549D-11. DIIS inversion failure, remove point 8. 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= 3.26332039D-03 Quartic linear search produced a step of -0.08705. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53171 -0.00000 0.00000 -0.00001 -0.00001 2.53170 R2 2.27027 0.00000 -0.00000 0.00000 0.00000 2.27027 R3 2.07274 0.00000 -0.00000 0.00000 0.00000 2.07274 R4 2.74215 -0.00000 -0.00000 -0.00001 -0.00001 2.74215 R5 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 R6 1.93513 -0.00000 -0.00000 0.00000 -0.00000 1.93513 A1 2.19412 -0.00000 -0.00000 -0.00001 -0.00001 2.19411 A2 1.89217 0.00000 -0.00000 0.00001 0.00001 1.89217 A3 2.19689 0.00000 0.00000 -0.00000 -0.00000 2.19689 A4 1.99199 -0.00000 0.00000 -0.00000 -0.00000 1.99199 A5 1.78369 0.00000 0.00000 0.00000 0.00001 1.78370 A6 1.82251 -0.00000 -0.00000 -0.00000 -0.00000 1.82251 A7 1.87102 -0.00000 -0.00001 0.00001 0.00000 1.87102 D1 -0.06817 0.00000 0.00000 0.00003 0.00003 -0.06814 D2 3.06783 0.00000 0.00000 0.00002 0.00002 3.06785 D3 3.13505 -0.00000 -0.00000 -0.00001 -0.00001 3.13504 D4 2.13294 0.00000 -0.00000 0.00004 0.00004 2.13298 D5 0.18529 0.00000 0.00000 0.00003 0.00003 0.18532 D6 -1.91099 0.00000 0.00000 -0.00000 0.00000 -1.91099 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.629512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020979 0.027259 0.038035 2 8 0 0.001042 -0.165108 1.363720 3 7 0 1.315708 -0.213049 1.976087 4 1 0 1.260873 0.537753 2.662758 5 1 0 1.952733 0.098243 1.237221 6 8 0 1.002013 0.221030 -0.627795 7 1 0 -1.008782 -0.028030 -0.335607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339717 0.000000 3 N 2.343100 1.451082 0.000000 4 H 2.947391 1.941310 1.018934 0.000000 5 H 2.274810 1.973437 1.024025 1.644383 0.000000 6 O 1.201376 2.262118 2.658389 3.315880 2.096958 7 H 1.096846 1.981476 3.283506 3.802845 3.355637 6 7 6 O 0.000000 7 H 2.047119 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800141 0.441582 0.010226 2 8 0 -0.507713 0.731274 -0.010696 3 7 0 -1.370909 -0.429986 -0.120270 4 1 0 -1.951987 -0.345658 0.712474 5 1 0 -0.745455 -1.227439 0.026371 6 8 0 1.273909 -0.662427 0.013681 7 1 0 1.363392 1.382731 0.017809 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6306766 7.0893697 5.3522302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3219173459 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142329000 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000959 -0.000000623 0.000002616 2 8 0.000000128 0.000000200 -0.000000991 3 7 0.000000093 -0.000000013 -0.000000114 4 1 0.000000453 -0.000000645 -0.000000320 5 1 -0.000000094 0.000000031 -0.000000124 6 8 0.000000470 0.000000900 -0.000001284 7 1 -0.000000091 0.000000150 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001451 RMS 0.000000495 Search for a local minimum. Step number 15 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 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -9.76D-11 DEPred=-7.63D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.53D-05 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53301 R2 0.05880 1.00725 R3 0.00107 -0.00375 0.34278 R4 -0.00716 0.03109 -0.00625 0.28361 R5 0.02346 -0.02166 0.00128 0.00079 0.44706 R6 0.02024 -0.02203 0.00093 0.00213 0.00160 A1 0.00912 0.02331 -0.00482 -0.01886 -0.00314 A2 0.00141 -0.01826 0.00408 0.01350 -0.00426 A3 -0.02881 -0.00278 0.00322 -0.00248 0.00451 A4 0.04106 0.01465 0.00331 0.06908 -0.00432 A5 0.00072 0.00114 0.00097 0.06500 -0.00415 A6 -0.01104 0.00538 0.00117 0.02257 0.00164 A7 0.01540 -0.00786 -0.00204 -0.01235 0.01214 D1 0.00977 -0.00951 0.00073 -0.00338 0.00656 D2 0.00651 -0.00696 0.00027 -0.00017 0.00356 D3 -0.00418 0.00451 -0.00046 0.00111 -0.00192 D4 0.02092 -0.01161 0.00162 0.00959 0.00948 D5 -0.00696 0.00675 -0.00107 -0.00741 -0.00634 D6 0.00783 0.00102 -0.00051 -0.02846 -0.02013 R6 A1 A2 A3 A4 R6 0.42789 A1 -0.00538 0.27610 A2 -0.00274 -0.02192 0.17547 A3 0.00716 -0.02509 0.01396 0.17248 A4 -0.00841 0.01921 0.00517 -0.02475 0.37958 A5 -0.00161 -0.00374 0.00861 0.00159 0.01916 A6 0.00342 0.00209 0.00090 -0.00147 -0.00815 A7 0.01303 0.00265 -0.00410 -0.00074 0.00380 D1 0.00283 -0.00176 0.00091 0.00322 -0.00306 D2 0.00196 -0.00220 0.00079 0.00292 -0.00214 D3 -0.00037 0.00066 -0.00023 -0.00120 0.00155 D4 0.00538 0.00358 -0.00230 0.00088 0.00912 D5 -0.00460 -0.00188 0.00285 -0.00103 0.00610 D6 -0.02019 0.01093 -0.00620 -0.00409 -0.00857 A5 A6 A7 D1 D2 A5 0.19434 A6 -0.04627 0.11624 A7 -0.03471 -0.02620 0.07802 D1 0.00898 -0.00104 -0.00318 0.03358 D2 0.00726 0.00106 -0.00320 0.00390 0.02687 D3 -0.00073 -0.00122 0.00018 -0.00282 -0.00090 D4 0.00689 -0.00257 0.01533 0.00576 0.00405 D5 0.00576 -0.00031 -0.02128 0.00146 0.00042 D6 -0.02391 -0.01379 0.00584 0.00948 0.00465 D3 D4 D5 D6 D3 0.04388 D4 -0.00248 0.02060 D5 -0.00109 -0.01593 0.02188 D6 -0.00525 -0.00771 0.01021 0.04099 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00328 0.03119 0.04083 0.06103 0.10765 Eigenvalues --- 0.15657 0.18606 0.24506 0.30422 0.34362 Eigenvalues --- 0.41320 0.43279 0.44601 0.55094 1.01933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.87227021D-12. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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= 3.28196911D-03 Quartic linear search produced a step of -0.01935. Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53170 -0.00000 0.00000 -0.00000 -0.00000 2.53170 R2 2.27027 0.00000 -0.00000 0.00000 0.00000 2.27027 R3 2.07274 -0.00000 -0.00000 -0.00000 -0.00000 2.07274 R4 2.74215 -0.00000 0.00000 -0.00000 -0.00000 2.74215 R5 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 R6 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A1 2.19411 0.00000 0.00000 0.00000 0.00000 2.19411 A2 1.89217 -0.00000 -0.00000 0.00000 0.00000 1.89217 A3 2.19689 -0.00000 0.00000 -0.00000 -0.00000 2.19688 A4 1.99199 0.00000 0.00000 0.00000 0.00000 1.99199 A5 1.78370 0.00000 -0.00000 0.00000 0.00000 1.78370 A6 1.82251 -0.00000 0.00000 -0.00000 -0.00000 1.82251 A7 1.87102 -0.00000 -0.00000 0.00000 0.00000 1.87102 D1 -0.06814 -0.00000 -0.00000 -0.00001 -0.00001 -0.06815 D2 3.06785 -0.00000 -0.00000 -0.00000 -0.00000 3.06785 D3 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D4 2.13298 -0.00000 -0.00000 0.00001 0.00001 2.13298 D5 0.18532 -0.00000 -0.00000 0.00001 0.00001 0.18533 D6 -1.91099 0.00000 -0.00000 -0.00000 -0.00000 -1.91099 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.249151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020979 0.027258 0.038036 2 8 0 0.001042 -0.165104 1.363720 3 7 0 1.315707 -0.213049 1.976087 4 1 0 1.260874 0.537750 2.662760 5 1 0 1.952733 0.098245 1.237222 6 8 0 1.002012 0.221028 -0.627798 7 1 0 -1.008781 -0.028032 -0.335606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339716 0.000000 3 N 2.343098 1.451081 0.000000 4 H 2.947392 1.941310 1.018934 0.000000 5 H 2.274810 1.973436 1.024025 1.644383 0.000000 6 O 1.201377 2.262119 2.658391 3.315885 2.096960 7 H 1.096846 1.981475 3.283504 3.802847 3.355637 6 7 6 O 0.000000 7 H 2.047119 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800139 0.441583 0.010224 2 8 0 -0.507714 0.731273 -0.010694 3 7 0 -1.370908 -0.429987 -0.120271 4 1 0 -1.951991 -0.345658 0.712470 5 1 0 -0.745456 -1.227439 0.026374 6 8 0 1.273911 -0.662426 0.013682 7 1 0 1.363390 1.382732 0.017806 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6307074 7.0893643 5.3522287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3219274673 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142329000 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000565 -0.000000030 0.000000898 2 8 0.000000038 -0.000000061 -0.000000515 3 7 0.000000506 -0.000000193 -0.000000125 4 1 0.000000369 -0.000000426 -0.000000172 5 1 0.000000026 0.000000061 -0.000000158 6 8 -0.000000153 0.000000519 -0.000000217 7 1 -0.000000221 0.000000131 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000898 RMS 0.000000350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000161 Search for a local minimum. Step number 16 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.40D-11 DEPred=-5.25D-12 R= 2.66D+00 Trust test= 2.66D+00 RLast= 1.42D-05 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44160 R2 0.13764 0.96066 R3 -0.00491 0.00035 0.34243 R4 0.00322 0.00315 -0.00531 0.30088 R5 -0.00374 -0.00034 -0.00020 0.00760 0.44030 R6 -0.00044 -0.00254 -0.00035 0.00381 -0.00380 A1 0.03552 0.01491 -0.00344 -0.03324 0.00257 A2 0.01412 -0.04220 0.00602 0.02310 0.00007 A3 -0.04855 0.00020 0.00306 0.01168 -0.00083 A4 0.05596 0.00030 0.00444 0.06956 0.00006 A5 0.00123 0.00955 0.00046 0.05640 -0.00428 A6 -0.01406 0.00394 0.00107 0.02610 0.00159 A7 0.01150 -0.00169 -0.00247 -0.01554 0.01090 D1 0.00296 -0.00567 0.00041 -0.00058 0.00457 D2 0.00124 -0.00276 -0.00010 0.00077 0.00209 D3 0.00013 0.00168 -0.00020 -0.00023 -0.00084 D4 0.01086 0.00203 0.00079 0.00626 0.00535 D5 0.00106 -0.00344 -0.00035 -0.00497 -0.00319 D6 0.00404 0.00922 -0.00122 -0.03292 -0.02113 R6 A1 A2 A3 A4 R6 0.42423 A1 0.00129 0.27611 A2 -0.00123 -0.03583 0.18151 A3 0.00129 -0.03044 0.02484 0.17702 A4 -0.00575 0.01379 0.00454 -0.02084 0.37983 A5 -0.00017 0.00234 0.00301 -0.00388 0.01728 A6 0.00268 0.00066 0.00412 0.00081 -0.00693 A7 0.01256 0.00584 -0.00496 -0.00306 0.00419 D1 0.00095 -0.00132 0.00300 0.00291 -0.00156 D2 0.00078 -0.00082 0.00171 0.00203 -0.00137 D3 0.00062 -0.00008 -0.00140 -0.00085 0.00070 D4 0.00304 0.00987 -0.00374 -0.00435 0.01020 D5 -0.00273 -0.00700 0.00314 0.00218 0.00525 D6 -0.02040 0.01625 -0.00809 -0.00766 -0.00774 A5 A6 A7 D1 D2 A5 0.19850 A6 -0.04821 0.11709 A7 -0.03352 -0.02665 0.07823 D1 0.00807 -0.00092 -0.00370 0.03330 D2 0.00720 0.00086 -0.00353 0.00358 0.02660 D3 -0.00035 -0.00120 0.00052 -0.00263 -0.00067 D4 0.00910 -0.00393 0.01568 0.00453 0.00338 D5 0.00434 0.00079 -0.02150 0.00236 0.00098 D6 -0.02235 -0.01514 0.00625 0.00880 0.00430 D3 D4 D5 D6 D3 0.04373 D4 -0.00176 0.02092 D5 -0.00168 -0.01596 0.02159 D6 -0.00484 -0.00688 0.01004 0.04134 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00329 0.03113 0.04065 0.06265 0.10789 Eigenvalues --- 0.14378 0.19577 0.25103 0.30639 0.34300 Eigenvalues --- 0.39870 0.42560 0.44302 0.47810 0.99804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.34698226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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= 3.28647754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53170 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R2 2.27027 0.00000 0.00000 0.00000 0.00000 2.27027 R3 2.07274 -0.00000 0.00000 -0.00000 -0.00000 2.07274 R4 2.74215 0.00000 0.00000 0.00000 0.00000 2.74215 R5 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 R6 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A1 2.19411 -0.00000 0.00000 0.00000 0.00000 2.19411 A2 1.89217 0.00000 0.00000 0.00000 0.00000 1.89218 A3 2.19688 -0.00000 0.00000 -0.00000 -0.00000 2.19688 A4 1.99199 0.00000 0.00000 0.00000 0.00000 1.99199 A5 1.78370 -0.00000 0.00000 -0.00000 -0.00000 1.78370 A6 1.82251 0.00000 0.00000 -0.00000 -0.00000 1.82251 A7 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 D1 -0.06815 -0.00000 0.00000 -0.00000 -0.00000 -0.06815 D2 3.06785 -0.00000 0.00000 -0.00000 -0.00000 3.06785 D3 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D4 2.13298 -0.00000 0.00000 -0.00001 -0.00001 2.13298 D5 0.18533 0.00000 0.00000 -0.00001 -0.00001 0.18532 D6 -1.91099 -0.00000 0.00000 0.00000 0.00000 -1.91099 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.396546D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020979 0.027258 0.038037 2 8 0 0.001042 -0.165105 1.363720 3 7 0 1.315707 -0.213049 1.976088 4 1 0 1.260874 0.537753 2.662758 5 1 0 1.952733 0.098241 1.237222 6 8 0 1.002012 0.221032 -0.627797 7 1 0 -1.008780 -0.028033 -0.335607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339715 0.000000 3 N 2.343098 1.451081 0.000000 4 H 2.947389 1.941310 1.018934 0.000000 5 H 2.274809 1.973436 1.024024 1.644382 0.000000 6 O 1.201377 2.262118 2.658391 3.315881 2.096960 7 H 1.096846 1.981474 3.283505 3.802845 3.355637 6 7 6 O 0.000000 7 H 2.047118 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800139 0.441583 0.010224 2 8 0 -0.507714 0.731273 -0.010695 3 7 0 -1.370909 -0.429986 -0.120271 4 1 0 -1.951987 -0.345661 0.712474 5 1 0 -0.745456 -1.227439 0.026369 6 8 0 1.273911 -0.662426 0.013682 7 1 0 1.363391 1.382731 0.017805 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6307014 7.0893649 5.3522292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3219308290 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142329000 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000000321 0.000000087 0.000000364 2 8 0.000000104 -0.000000148 -0.000000122 3 7 0.000000306 -0.000000229 -0.000000201 4 1 0.000000370 -0.000000374 -0.000000020 5 1 0.000000095 0.000000084 -0.000000300 6 8 -0.000000318 0.000000452 -0.000000067 7 1 -0.000000236 0.000000129 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000452 RMS 0.000000255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000052 Search for a local minimum. Step number 17 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 3 4 5 6 7 8 9 10 11 12 13 14 15 17 Trust test= 0.00D+00 RLast= 9.33D-06 DXMaxT set to 5.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40994 R2 0.15426 0.95966 R3 -0.00843 0.00396 0.34220 R4 0.01937 -0.00212 -0.00545 0.28411 R5 -0.00562 -0.00232 -0.00117 0.00863 0.44121 R6 -0.00057 -0.00574 -0.00079 0.00709 -0.00288 A1 0.03473 0.02070 -0.00218 -0.03214 -0.00001 A2 0.01874 -0.04758 0.00613 0.01570 0.00044 A3 -0.05428 -0.00100 0.00186 0.01018 -0.00062 A4 0.05796 0.00155 0.00461 0.06436 -0.00063 A5 0.00339 0.00811 0.00121 0.06087 -0.00409 A6 -0.01204 0.00078 0.00072 0.02472 0.00235 A7 0.00848 -0.00022 -0.00253 -0.01238 0.01045 D1 0.00111 -0.00450 0.00016 -0.00098 0.00459 D2 0.00005 -0.00194 -0.00024 0.00118 0.00214 D3 0.00062 0.00157 -0.00008 -0.00029 -0.00101 D4 0.00798 0.00198 0.00086 0.01253 0.00618 D5 0.00278 -0.00501 -0.00055 -0.00824 -0.00339 D6 0.00539 0.00956 -0.00083 -0.03012 -0.02080 R6 A1 A2 A3 A4 R6 0.42492 A1 -0.00126 0.27857 A2 -0.00072 -0.03853 0.18266 A3 0.00211 -0.03420 0.02794 0.17902 A4 -0.00649 0.01534 0.00368 -0.02162 0.38143 A5 -0.00038 0.00196 0.00235 -0.00395 0.01680 A6 0.00313 -0.00016 0.00490 0.00248 -0.00701 A7 0.01202 0.00574 -0.00434 -0.00354 0.00465 D1 0.00123 -0.00174 0.00289 0.00221 -0.00164 D2 0.00097 -0.00094 0.00157 0.00154 -0.00154 D3 0.00038 0.00017 -0.00135 -0.00067 0.00082 D4 0.00333 0.00898 -0.00213 -0.00384 0.01103 D5 -0.00296 -0.00715 0.00329 0.00310 0.00504 D6 -0.02018 0.01702 -0.00905 -0.00863 -0.00742 A5 A6 A7 D1 D2 A5 0.19858 A6 -0.04875 0.11752 A7 -0.03366 -0.02658 0.07792 D1 0.00862 -0.00081 -0.00369 0.03321 D2 0.00762 0.00083 -0.00356 0.00358 0.02665 D3 -0.00060 -0.00125 0.00051 -0.00265 -0.00069 D4 0.00837 -0.00365 0.01486 0.00483 0.00344 D5 0.00401 0.00093 -0.02118 0.00231 0.00089 D6 -0.02189 -0.01577 0.00629 0.00914 0.00455 D3 D4 D5 D6 D3 0.04377 D4 -0.00188 0.01939 D5 -0.00163 -0.01538 0.02178 D6 -0.00501 -0.00721 0.00955 0.04211 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00317 0.03112 0.04063 0.06097 0.10895 Eigenvalues --- 0.13736 0.18995 0.25609 0.30547 0.34181 Eigenvalues --- 0.36817 0.42699 0.44367 0.46975 1.00431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.52238522D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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= 3.16709350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53169 -0.00000 0.00000 -0.00000 -0.00000 2.53169 R2 2.27027 0.00000 0.00000 0.00000 0.00000 2.27027 R3 2.07274 -0.00000 0.00000 -0.00000 -0.00000 2.07274 R4 2.74215 0.00000 0.00000 0.00000 0.00000 2.74215 R5 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 R6 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A1 2.19411 -0.00000 0.00000 -0.00000 -0.00000 2.19411 A2 1.89218 0.00000 0.00000 0.00000 0.00000 1.89218 A3 2.19688 -0.00000 0.00000 -0.00000 -0.00000 2.19688 A4 1.99199 -0.00000 0.00000 -0.00000 -0.00000 1.99199 A5 1.78370 0.00000 0.00000 -0.00000 -0.00000 1.78370 A6 1.82251 0.00000 0.00000 -0.00000 -0.00000 1.82251 A7 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 D1 -0.06815 -0.00000 0.00000 -0.00000 -0.00000 -0.06815 D2 3.06785 -0.00000 0.00000 -0.00000 -0.00000 3.06785 D3 3.13504 0.00000 0.00000 0.00000 0.00000 3.13504 D4 2.13298 -0.00000 0.00000 0.00000 0.00000 2.13298 D5 0.18532 0.00000 0.00000 0.00000 0.00000 0.18533 D6 -1.91099 -0.00000 0.00000 0.00000 0.00000 -1.91099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.117161D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2014 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4511 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0189 -DE/DX = 0.0 ! ! R6 R(3,5) 1.024 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.7134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.4137 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.8721 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.1326 -DE/DX = 0.0 ! ! A5 A(2,3,4) 102.1983 -DE/DX = 0.0 ! ! A6 A(2,3,5) 104.4221 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.2014 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -3.9047 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 175.7747 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 179.6246 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 122.2106 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 10.6182 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -109.4917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020979 0.027258 0.038037 2 8 0 0.001042 -0.165105 1.363720 3 7 0 1.315707 -0.213049 1.976088 4 1 0 1.260874 0.537753 2.662758 5 1 0 1.952733 0.098241 1.237222 6 8 0 1.002012 0.221032 -0.627797 7 1 0 -1.008780 -0.028033 -0.335607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339715 0.000000 3 N 2.343098 1.451081 0.000000 4 H 2.947389 1.941310 1.018934 0.000000 5 H 2.274809 1.973436 1.024024 1.644382 0.000000 6 O 1.201377 2.262118 2.658391 3.315881 2.096960 7 H 1.096846 1.981474 3.283505 3.802845 3.355637 6 7 6 O 0.000000 7 H 2.047118 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800139 0.441583 0.010224 2 8 0 -0.507714 0.731273 -0.010695 3 7 0 -1.370909 -0.429986 -0.120271 4 1 0 -1.951987 -0.345661 0.712474 5 1 0 -0.745456 -1.227439 0.026369 6 8 0 1.273911 -0.662426 0.013682 7 1 0 1.363391 1.382731 0.017805 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6307014 7.0893649 5.3522292 ********************************************************************** 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 -- -19.22001 -19.14125 -14.38255 -10.31996 -1.15165 Alpha occ. eigenvalues -- -1.05928 -0.86867 -0.64494 -0.57575 -0.51974 Alpha occ. eigenvalues -- -0.49585 -0.46362 -0.41012 -0.37550 -0.31666 Alpha occ. eigenvalues -- -0.28701 Alpha virt. eigenvalues -- -0.02396 -0.00158 0.01886 0.02809 0.05052 Alpha virt. eigenvalues -- 0.06030 0.09048 0.10877 0.12331 0.14034 Alpha virt. eigenvalues -- 0.15365 0.16591 0.18646 0.21182 0.21286 Alpha virt. eigenvalues -- 0.23839 0.24480 0.25716 0.27947 0.29102 Alpha virt. eigenvalues -- 0.30862 0.34590 0.43354 0.48364 0.50595 Alpha virt. eigenvalues -- 0.51967 0.56332 0.61376 0.63500 0.66138 Alpha virt. eigenvalues -- 0.72088 0.73334 0.77097 0.78980 0.80046 Alpha virt. eigenvalues -- 0.81391 0.94559 0.99115 1.00215 1.02239 Alpha virt. eigenvalues -- 1.05886 1.06109 1.12036 1.14535 1.19685 Alpha virt. eigenvalues -- 1.26464 1.30050 1.34853 1.38752 1.46976 Alpha virt. eigenvalues -- 1.51399 1.54247 1.56960 1.63565 1.66515 Alpha virt. eigenvalues -- 1.67276 1.69810 1.77892 1.92182 1.99903 Alpha virt. eigenvalues -- 2.04818 2.09992 2.13744 2.20141 2.25290 Alpha virt. eigenvalues -- 2.32496 2.41882 2.47567 2.49895 2.59568 Alpha virt. eigenvalues -- 2.62835 2.65894 2.74814 2.76936 2.85159 Alpha virt. eigenvalues -- 3.22708 3.29900 3.33360 3.35052 3.46427 Alpha virt. eigenvalues -- 3.76710 3.90698 3.99298 4.30301 4.57883 Alpha virt. eigenvalues -- 4.83178 4.85225 4.93101 4.99546 5.00678 Alpha virt. eigenvalues -- 5.09258 5.12115 5.18323 5.34213 5.68266 Alpha virt. eigenvalues -- 6.04343 6.72962 6.83325 6.83687 6.93061 Alpha virt. eigenvalues -- 6.96972 7.02936 7.15233 7.17936 7.30713 Alpha virt. eigenvalues -- 7.42375 24.07163 35.51583 49.86628 49.92743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.607414 0.271215 -0.126204 0.003382 -0.002147 0.432341 2 O 0.271215 7.986425 0.100901 -0.056714 -0.031789 -0.061848 3 N -0.126204 0.100901 6.720475 0.385414 0.364578 -0.010736 4 H 0.003382 -0.056714 0.385414 0.455501 -0.041508 -0.000274 5 H -0.002147 -0.031789 0.364578 -0.041508 0.423716 0.015155 6 O 0.432341 -0.061848 -0.010736 -0.000274 0.015155 8.112628 7 H 0.437213 -0.079854 0.011697 -0.000335 0.001236 -0.042425 7 1 C 0.437213 2 O -0.079854 3 N 0.011697 4 H -0.000335 5 H 0.001236 6 O -0.042425 7 H 0.555249 Mulliken charges: 1 1 C 0.376787 2 O -0.128335 3 N -0.446123 4 H 0.254533 5 H 0.270759 6 O -0.444841 7 H 0.117220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.494007 2 O -0.128335 3 N 0.079169 6 O -0.444841 Electronic spatial extent (au): = 240.4584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7433 Y= 0.8013 Z= 1.4426 Tot= 1.8098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3522 YY= -22.6291 ZZ= -23.4561 XY= 4.6304 XZ= -3.2391 YZ= -0.5881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8731 YY= 0.8500 ZZ= 0.0230 XY= 4.6304 XZ= -3.2391 YZ= -0.5881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5837 YYY= -1.0633 ZZZ= 1.6964 XYY= 0.2911 XXY= 4.1984 XXZ= 6.6848 XZZ= 0.2883 YZZ= 0.3118 YYZ= 0.5263 XYZ= 1.3152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -191.1890 YYYY= -75.1753 ZZZZ= -24.3647 XXXY= 5.0138 XXXZ= -14.9485 YYYX= 4.6506 YYYZ= -0.4579 ZZZX= -3.9334 ZZZY= -0.7601 XXYY= -43.4075 XXZZ= -35.6685 YYZZ= -18.0881 XXYZ= -2.5061 YYXZ= -1.1471 ZZXY= -0.9055 N-N= 1.223219308290D+02 E-N=-8.210167526505D+02 KE= 2.443362375346D+02 B after Tr= -0.035344 -0.037706 -0.067951 Rot= 0.997967 0.057866 -0.003295 0.026508 Ang= 7.31 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=1.33971526 B2=1.45108122 B3=1.01893368 B4=1.02402441 B5=1.2013773 B6=1.09684583 A1=114.13259298 A2=102.19825415 A3=104.42208733 A4=125.71339857 A5=108.41367137 D1=122.21058346 D2=10.61822452 D3=-3.90468389 D4=175.77470814 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTi ght) Geom=Connectivity int=ultrafine FREQ\\CH3O2N (aminooxy)methanone (2) C1\\0,1\C,0.0209788616,0.0272584218,0.0380365935\O,0.0010421062,-0 .16510526,1.3637197025\N,1.3157069274,-0.2130489021,1.9760876587\H,1.2 608739014,0.5377530932,2.6627575577\H,1.952732961,0.0982409672,1.23722 20077\O,1.0020118014,0.2210316516,-0.6277965124\H,-1.008780479,-0.0280 326233,-0.3356067863\\Version=ES64L-G16RevC.01\State=1-A\HF=-245.14232 9\RMSD=4.575e-09\RMSF=2.549e-07\Dipole=-0.3091116,0.4892965,0.4147904\ Quadrupole=1.7166808,-0.4488627,-1.2678181,0.746092,2.7756892,2.759310 3\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 9 minutes 7.3 seconds. Elapsed time: 0 days 0 hours 9 minutes 6.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:10:08 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-5066/634739/Gau-139136.chk" --------------------------------- CH3O2N (aminooxy)methanone (2) C1 --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0209788616,0.0272584218,0.0380365935 O,0,0.0010421062,-0.16510526,1.3637197025 N,0,1.3157069274,-0.2130489021,1.9760876587 H,0,1.2608739014,0.5377530932,2.6627575577 H,0,1.952732961,0.0982409672,1.2372220077 O,0,1.0020118014,0.2210316516,-0.6277965124 H,0,-1.008780479,-0.0280326233,-0.3356067863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.2014 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4511 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0189 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.024 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 125.7134 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.4137 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.8721 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.1326 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 102.1983 calculate D2E/DX2 analytically ! ! A6 A(2,3,5) 104.4221 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 107.2014 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -3.9047 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,3) 175.7747 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,7) 179.6246 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 122.2106 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) 10.6182 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -109.4917 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 0.020979 0.027258 0.038037 2 8 0 0.001042 -0.165105 1.363720 3 7 0 1.315707 -0.213049 1.976088 4 1 0 1.260874 0.537753 2.662758 5 1 0 1.952733 0.098241 1.237222 6 8 0 1.002012 0.221032 -0.627797 7 1 0 -1.008780 -0.028033 -0.335607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339715 0.000000 3 N 2.343098 1.451081 0.000000 4 H 2.947389 1.941310 1.018934 0.000000 5 H 2.274809 1.973436 1.024024 1.644382 0.000000 6 O 1.201377 2.262118 2.658391 3.315881 2.096960 7 H 1.096846 1.981474 3.283505 3.802845 3.355637 6 7 6 O 0.000000 7 H 2.047118 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800139 0.441583 0.010224 2 8 0 -0.507714 0.731273 -0.010695 3 7 0 -1.370909 -0.429986 -0.120271 4 1 0 -1.951987 -0.345661 0.712474 5 1 0 -0.745456 -1.227439 0.026369 6 8 0 1.273911 -0.662426 0.013682 7 1 0 1.363391 1.382731 0.017805 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6307014 7.0893649 5.3522292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 122.3219308290 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634739/Gau-139136.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.142329000 A.U. after 1 cycles NFock= 1 Conv=0.85D-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 0.13145724D+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 canonical form, NReq=33246305. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 2.95D+01 3.29D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 6.96D+00 5.45D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 9.94D-02 5.33D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 3.52D-04 3.86D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 7.96D-07 1.98D-04. 20 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 1.31D-09 5.37D-06. 5 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 1.38D-12 1.93D-07. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 1.50D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 132 with 24 vectors. Isotropic polarizability for W= 0.000000 30.72 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 -- -19.22001 -19.14125 -14.38254 -10.31996 -1.15165 Alpha occ. eigenvalues -- -1.05928 -0.86867 -0.64494 -0.57575 -0.51974 Alpha occ. eigenvalues -- -0.49585 -0.46362 -0.41012 -0.37550 -0.31666 Alpha occ. eigenvalues -- -0.28701 Alpha virt. eigenvalues -- -0.02396 -0.00158 0.01886 0.02809 0.05052 Alpha virt. eigenvalues -- 0.06030 0.09048 0.10877 0.12331 0.14034 Alpha virt. eigenvalues -- 0.15365 0.16591 0.18646 0.21182 0.21286 Alpha virt. eigenvalues -- 0.23839 0.24480 0.25716 0.27947 0.29102 Alpha virt. eigenvalues -- 0.30862 0.34590 0.43354 0.48364 0.50595 Alpha virt. eigenvalues -- 0.51967 0.56332 0.61376 0.63500 0.66138 Alpha virt. eigenvalues -- 0.72088 0.73334 0.77097 0.78980 0.80046 Alpha virt. eigenvalues -- 0.81391 0.94559 0.99115 1.00215 1.02239 Alpha virt. eigenvalues -- 1.05886 1.06109 1.12036 1.14535 1.19685 Alpha virt. eigenvalues -- 1.26464 1.30050 1.34853 1.38752 1.46976 Alpha virt. eigenvalues -- 1.51399 1.54247 1.56960 1.63565 1.66515 Alpha virt. eigenvalues -- 1.67276 1.69810 1.77892 1.92182 1.99903 Alpha virt. eigenvalues -- 2.04818 2.09992 2.13744 2.20141 2.25290 Alpha virt. eigenvalues -- 2.32496 2.41882 2.47567 2.49895 2.59568 Alpha virt. eigenvalues -- 2.62835 2.65894 2.74814 2.76936 2.85159 Alpha virt. eigenvalues -- 3.22708 3.29900 3.33360 3.35052 3.46427 Alpha virt. eigenvalues -- 3.76710 3.90698 3.99298 4.30301 4.57883 Alpha virt. eigenvalues -- 4.83179 4.85225 4.93101 4.99546 5.00678 Alpha virt. eigenvalues -- 5.09258 5.12115 5.18323 5.34213 5.68266 Alpha virt. eigenvalues -- 6.04343 6.72962 6.83325 6.83687 6.93061 Alpha virt. eigenvalues -- 6.96972 7.02936 7.15233 7.17937 7.30713 Alpha virt. eigenvalues -- 7.42375 24.07162 35.51583 49.86628 49.92743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.607416 0.271214 -0.126205 0.003382 -0.002147 0.432341 2 O 0.271214 7.986426 0.100901 -0.056714 -0.031789 -0.061848 3 N -0.126205 0.100901 6.720475 0.385414 0.364578 -0.010736 4 H 0.003382 -0.056714 0.385414 0.455501 -0.041508 -0.000274 5 H -0.002147 -0.031789 0.364578 -0.041508 0.423716 0.015155 6 O 0.432341 -0.061848 -0.010736 -0.000274 0.015155 8.112626 7 H 0.437213 -0.079854 0.011697 -0.000335 0.001236 -0.042425 7 1 C 0.437213 2 O -0.079854 3 N 0.011697 4 H -0.000335 5 H 0.001236 6 O -0.042425 7 H 0.555249 Mulliken charges: 1 1 C 0.376785 2 O -0.128336 3 N -0.446123 4 H 0.254533 5 H 0.270759 6 O -0.444839 7 H 0.117220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.494005 2 O -0.128336 3 N 0.079169 6 O -0.444839 APT charges: 1 1 C 1.015435 2 O -0.597666 3 N -0.117174 4 H 0.171807 5 H 0.192525 6 O -0.683636 7 H 0.018709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.034144 2 O -0.597666 3 N 0.247158 6 O -0.683636 Electronic spatial extent (au): = 240.4584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7433 Y= 0.8013 Z= 1.4426 Tot= 1.8098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3522 YY= -22.6291 ZZ= -23.4561 XY= 4.6304 XZ= -3.2391 YZ= -0.5881 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8731 YY= 0.8500 ZZ= 0.0230 XY= 4.6304 XZ= -3.2391 YZ= -0.5881 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5837 YYY= -1.0633 ZZZ= 1.6964 XYY= 0.2911 XXY= 4.1984 XXZ= 6.6848 XZZ= 0.2883 YZZ= 0.3118 YYZ= 0.5263 XYZ= 1.3152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -191.1890 YYYY= -75.1753 ZZZZ= -24.3647 XXXY= 5.0138 XXXZ= -14.9485 YYYX= 4.6506 YYYZ= -0.4579 ZZZX= -3.9334 ZZZY= -0.7601 XXYY= -43.4075 XXZZ= -35.6685 YYZZ= -18.0881 XXYZ= -2.5061 YYXZ= -1.1471 ZZXY= -0.9055 N-N= 1.223219308290D+02 E-N=-8.210167435859D+02 KE= 2.443362320702D+02 Exact polarizability: 38.883 1.400 31.611 -0.283 -0.145 21.678 Approx polarizability: 52.597 -2.799 48.691 -0.317 -0.176 29.427 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 0.0004 0.0009 1.8158 5.1069 9.4989 Low frequencies --- 175.6622 342.9573 392.5310 Diagonal vibrational polarizability: 52.8005881 16.6373873 10.5974597 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 -- 175.6608 342.9573 392.5310 Red. masses -- 1.1170 5.2109 2.6532 Frc consts -- 0.0203 0.3611 0.2409 IR Inten -- 68.4843 18.8076 34.5890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.04 -0.07 0.03 -0.01 0.01 0.22 2 8 0.00 -0.00 0.05 0.00 -0.15 -0.02 0.01 0.01 -0.21 3 7 0.05 -0.03 -0.03 -0.36 0.12 0.00 0.02 -0.03 0.11 4 1 -0.48 0.36 -0.43 -0.31 0.34 0.01 0.05 0.22 0.10 5 1 -0.07 0.01 0.67 -0.65 -0.11 0.01 0.03 0.01 0.28 6 8 -0.00 0.00 -0.03 0.35 0.08 -0.01 -0.02 -0.00 -0.13 7 1 -0.01 0.01 -0.03 -0.18 0.07 0.11 -0.00 0.00 0.86 4 5 6 A A A Frequencies -- 817.9177 850.4869 1012.3093 Red. masses -- 6.9331 6.7320 1.6295 Frc consts -- 2.7327 2.8690 0.9838 IR Inten -- 2.2585 26.6500 1.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.27 -0.01 0.10 -0.06 -0.01 -0.03 -0.01 -0.22 2 8 0.30 -0.14 0.03 -0.04 0.44 0.03 0.02 -0.01 0.04 3 7 -0.25 -0.21 -0.05 -0.25 -0.32 -0.07 0.00 0.01 -0.00 4 1 0.09 0.17 0.17 0.08 -0.26 0.18 0.08 0.03 0.05 5 1 -0.43 -0.35 0.01 0.30 0.16 0.39 0.03 0.03 0.04 6 8 -0.27 0.11 0.00 0.14 -0.09 -0.00 0.00 0.00 0.06 7 1 0.35 0.24 0.05 0.39 -0.23 0.07 -0.07 0.00 0.96 7 8 9 A A A Frequencies -- 1138.9665 1234.9846 1367.1269 Red. masses -- 2.9803 1.5901 1.1311 Frc consts -- 2.2779 1.4289 1.2455 IR Inten -- 88.4494 187.3567 7.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.08 -0.04 0.11 0.03 0.01 -0.04 -0.01 -0.00 2 8 -0.22 -0.01 -0.03 -0.11 -0.08 0.02 -0.05 -0.01 0.01 3 7 0.03 0.03 0.08 -0.03 0.05 -0.09 0.04 -0.01 -0.02 4 1 -0.56 -0.31 -0.32 0.54 0.11 0.34 0.24 0.34 0.08 5 1 -0.13 -0.13 -0.36 0.29 0.36 0.56 -0.29 -0.28 -0.05 6 8 -0.01 -0.05 0.01 -0.01 -0.03 -0.00 0.01 0.05 0.00 7 1 0.35 0.04 0.21 0.04 0.07 -0.03 0.66 -0.45 0.00 10 11 12 A A A Frequencies -- 1397.6602 1615.9320 1781.4160 Red. masses -- 1.2190 1.1145 6.8179 Frc consts -- 1.4030 1.7147 12.7477 IR Inten -- 4.1424 78.7770 303.6121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 -0.01 0.05 -0.00 -0.25 0.51 -0.00 2 8 0.05 -0.06 -0.02 -0.01 -0.02 0.01 0.03 -0.03 -0.01 3 7 -0.05 0.04 0.02 -0.03 -0.05 0.02 0.00 0.03 -0.01 4 1 -0.30 -0.44 -0.09 -0.07 0.67 -0.12 0.00 -0.38 0.06 5 1 0.41 0.40 0.10 0.48 0.29 -0.45 -0.29 -0.19 0.22 6 8 -0.00 0.05 -0.00 0.02 -0.04 0.00 0.15 -0.36 -0.00 7 1 0.49 -0.34 0.03 0.04 0.02 -0.02 0.43 0.16 0.01 13 14 15 A A A Frequencies -- 3057.3872 3400.6750 3515.8521 Red. masses -- 1.0922 1.0512 1.0917 Frc consts -- 6.0155 7.1622 7.9509 IR Inten -- 28.4439 10.7160 19.4226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -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 0.02 -0.05 0.03 0.06 -0.03 -0.05 4 1 0.00 0.00 -0.00 0.29 -0.06 -0.36 -0.51 0.09 0.72 5 1 -0.00 0.01 -0.00 -0.53 0.70 -0.09 -0.27 0.35 -0.08 6 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 0.53 0.85 0.01 -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 -- 87.478422 254.570221 337.194305 X 0.997090 0.073377 -0.020667 Y -0.073672 0.997185 -0.013926 Z 0.019587 0.015408 0.999689 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99012 0.34024 0.25687 Rotational constants (GHZ): 20.63070 7.08936 5.35223 Zero-point vibrational energy 132198.5 (Joules/Mol) 31.59620 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 252.74 493.44 564.76 1176.80 1223.66 (Kelvin) 1456.49 1638.72 1776.87 1966.99 2010.92 2324.97 2563.06 4398.90 4892.81 5058.53 Zero-point correction= 0.050352 (Hartree/Particle) Thermal correction to Energy= 0.054700 Thermal correction to Enthalpy= 0.055644 Thermal correction to Gibbs Free Energy= 0.023843 Sum of electronic and zero-point Energies= -245.091977 Sum of electronic and thermal Energies= -245.087629 Sum of electronic and thermal Enthalpies= -245.086685 Sum of electronic and thermal Free Energies= -245.118486 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.325 13.200 66.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.533 Vibrational 32.547 7.238 5.153 Vibration 1 0.628 1.872 2.374 Vibration 2 0.722 1.590 1.198 Vibration 3 0.760 1.486 0.991 Q Log10(Q) Ln(Q) Total Bot 0.107936D-10 -10.966835 -25.252071 Total V=0 0.156078D+13 12.193342 28.076207 Vib (Bot) 0.185738D-22 -22.731098 -52.340288 Vib (Bot) 1 0.114509D+01 0.058841 0.135486 Vib (Bot) 2 0.540407D+00 -0.267279 -0.615432 Vib (Bot) 3 0.456537D+00 -0.340524 -0.784085 Vib (V=0) 0.268583D+01 0.429078 0.987989 Vib (V=0) 1 0.174949D+01 0.242913 0.559327 Vib (V=0) 2 0.123623D+01 0.092101 0.212069 Vib (V=0) 3 0.117707D+01 0.070803 0.163030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.310199D+05 4.491640 10.342383 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000017 0.000000200 -0.000000086 2 8 0.000000089 -0.000000215 0.000000268 3 7 0.000000379 -0.000000207 -0.000000188 4 1 0.000000339 -0.000000375 -0.000000040 5 1 0.000000021 0.000000061 -0.000000268 6 8 -0.000000434 0.000000427 -0.000000017 7 1 -0.000000410 0.000000109 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000434 RMS 0.000000257 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000226 RMS 0.000000067 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 0.40100 R2 0.09761 0.84811 R3 0.01520 0.02419 0.33059 R4 0.01817 0.00268 -0.00469 0.28368 R5 -0.00082 -0.00108 -0.00024 0.00105 0.43436 R6 -0.00086 -0.00438 0.00075 0.00476 -0.00207 A1 0.03747 0.03932 -0.01444 -0.02234 0.00019 A2 0.00874 -0.04549 0.01241 0.01413 -0.00025 A3 -0.04620 0.00617 0.00203 0.00821 0.00006 A4 0.06500 0.00685 0.00098 0.06520 -0.00007 A5 0.00110 0.00006 0.00116 0.05550 0.00280 A6 -0.00851 0.00617 -0.00109 0.02176 -0.00054 A7 0.00743 -0.00545 0.00036 -0.01386 0.01630 D1 0.00100 0.00130 -0.00031 0.00129 0.00010 D2 0.00204 0.00130 0.00000 0.00054 0.00017 D3 0.00146 -0.00014 0.00039 -0.00088 0.00008 D4 0.00715 -0.00120 0.00032 0.00811 0.00993 D5 0.00154 0.00263 -0.00013 -0.00422 -0.00860 D6 0.00641 -0.00497 0.00060 -0.04172 -0.00606 R6 A1 A2 A3 A4 R6 0.41881 A1 -0.00116 0.20101 A2 -0.00080 -0.10271 0.12378 A3 0.00196 -0.09830 -0.02107 0.11937 A4 -0.00667 0.01523 0.00807 -0.02330 0.38495 A5 0.00123 -0.00470 0.00498 -0.00027 0.01597 A6 0.00781 -0.00416 0.00211 0.00205 -0.00517 A7 0.01070 0.00503 -0.00309 -0.00193 0.00476 D1 0.00036 0.00025 0.00036 -0.00069 -0.00173 D2 0.00025 -0.00018 0.00052 -0.00029 -0.00124 D3 -0.00014 -0.00026 0.00056 -0.00015 0.00070 D4 0.00715 0.00289 -0.00051 -0.00238 0.01288 D5 -0.00752 0.00053 0.00034 -0.00088 0.00366 D6 -0.01272 0.00477 -0.00329 -0.00149 -0.00239 A5 A6 A7 D1 D2 A5 0.20600 A6 -0.05663 0.07310 A7 -0.03226 -0.02452 0.07103 D1 0.00467 -0.00136 -0.00483 0.02461 D2 0.00536 -0.00106 -0.00367 0.01105 0.02170 D3 0.00082 0.00034 0.00137 -0.01588 0.01247 D4 0.01632 -0.01282 0.02528 0.00149 0.00087 D5 -0.00435 0.00987 -0.03193 0.00549 0.00326 D6 -0.01018 -0.04919 0.01597 0.00124 0.00024 D3 D4 D5 D6 D3 0.03319 D4 -0.00072 0.01615 D5 -0.00261 -0.01291 0.02002 D6 -0.00117 -0.00107 0.00172 0.05284 ITU= 0 Eigenvalues --- 0.00323 0.03303 0.04523 0.06113 0.11735 Eigenvalues --- 0.13362 0.20898 0.25485 0.29018 0.33911 Eigenvalues --- 0.36547 0.42045 0.43580 0.47852 0.87737 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53169 0.00000 0.00000 0.00000 0.00000 2.53170 R2 2.27027 -0.00000 0.00000 -0.00000 -0.00000 2.27027 R3 2.07274 0.00000 0.00000 0.00000 0.00000 2.07274 R4 2.74215 0.00000 0.00000 0.00000 0.00000 2.74215 R5 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 R6 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A1 2.19411 0.00000 0.00000 0.00000 0.00000 2.19411 A2 1.89218 -0.00000 0.00000 -0.00000 -0.00000 1.89218 A3 2.19688 0.00000 0.00000 0.00000 0.00000 2.19688 A4 1.99199 0.00000 0.00000 0.00000 0.00000 1.99199 A5 1.78370 -0.00000 0.00000 -0.00000 -0.00000 1.78370 A6 1.82251 -0.00000 0.00000 -0.00000 -0.00000 1.82251 A7 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 D1 -0.06815 -0.00000 0.00000 0.00000 0.00000 -0.06815 D2 3.06785 0.00000 0.00000 0.00000 0.00000 3.06785 D3 3.13504 0.00000 0.00000 -0.00000 -0.00000 3.13504 D4 2.13298 -0.00000 0.00000 -0.00000 -0.00000 2.13297 D5 0.18532 0.00000 0.00000 -0.00000 -0.00000 0.18532 D6 -1.91099 0.00000 0.00000 0.00000 0.00000 -1.91099 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.547867D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2014 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4511 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0189 -DE/DX = 0.0 ! ! R6 R(3,5) 1.024 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.7134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.4137 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.8721 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.1326 -DE/DX = 0.0 ! ! A5 A(2,3,4) 102.1983 -DE/DX = 0.0 ! ! A6 A(2,3,5) 104.4221 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.2014 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -3.9047 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 175.7747 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) 179.6246 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 122.2106 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 10.6182 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -109.4917 -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 0.712045D+00 0.180984D+01 0.603697D+01 x -0.309107D+00 -0.785671D+00 -0.262072D+01 y 0.489297D+00 0.124367D+01 0.414843D+01 z 0.414788D+00 0.105429D+01 0.351672D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.307240D+02 0.455282D+01 0.506570D+01 aniso 0.151654D+02 0.224728D+01 0.250044D+01 xx 0.322879D+02 0.478457D+01 0.532355D+01 yx 0.980458D+00 0.145289D+00 0.161656D+00 yy 0.219654D+02 0.325494D+01 0.362161D+01 zx 0.281850D+01 0.417659D+00 0.464708D+00 zy -0.151572D+01 -0.224607D+00 -0.249909D+00 zz 0.379186D+02 0.561896D+01 0.625194D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.07583663 -0.00577925 0.06005838 8 1.06165229 -1.98941592 1.28595895 7 3.73544244 -2.37987801 0.81932128 1 4.47492155 -2.29564031 2.59517219 1 4.30065041 -0.78076649 -0.11239419 8 1.23176094 1.46522514 -1.22607126 1 -1.96460948 0.03929650 0.42170955 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.712045D+00 0.180984D+01 0.603697D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.712045D+00 0.180984D+01 0.603697D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.307240D+02 0.455282D+01 0.506570D+01 aniso 0.151654D+02 0.224728D+01 0.250044D+01 xx 0.352155D+02 0.521839D+01 0.580624D+01 yx -0.414493D+01 -0.614215D+00 -0.683406D+00 yy 0.308561D+02 0.457240D+01 0.508749D+01 zx 0.896708D+00 0.132878D+00 0.147847D+00 zy -0.615586D+01 -0.912204D+00 -0.101496D+01 zz 0.261004D+02 0.386768D+01 0.430337D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N (aminooxy)methanone (2) C1\\0,1\C,0.0209788616 ,0.0272584218,0.0380365935\O,0.0010421062,-0.16510526,1.3637197025\N,1 .3157069274,-0.2130489021,1.9760876587\H,1.2608739014,0.5377530932,2.6 627575577\H,1.952732961,0.0982409672,1.2372220077\O,1.0020118014,0.221 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A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 3 minutes 47.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 47.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 10:13:55 2024.