Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634762/Gau-141780.inp" -scrdir="/scratch/webmo-5066/634762/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 141781. 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 anti-carbamic acid (2) C1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 Variables: B1 1.20927 B2 1.36238 B3 0.96723 B4 1.35798 B5 1.00578 B6 1.00513 A1 123.41628 A2 105.90398 A3 125.76362 A4 120.10149 A5 117.30466 D1 180. D2 -178.72325 D3 -169.72329 D4 -10.43577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 estimate D2E/DX2 ! ! R2 R(1,3) 1.3624 estimate D2E/DX2 ! ! R3 R(1,5) 1.358 estimate D2E/DX2 ! ! R4 R(3,4) 0.9672 estimate D2E/DX2 ! ! R5 R(5,6) 1.0058 estimate D2E/DX2 ! ! R6 R(5,7) 1.0051 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.4163 estimate D2E/DX2 ! ! A2 A(2,1,5) 125.7636 estimate D2E/DX2 ! ! A3 A(3,1,5) 110.8098 estimate D2E/DX2 ! ! A4 A(1,3,4) 105.904 estimate D2E/DX2 ! ! A5 A(1,5,6) 120.1015 estimate D2E/DX2 ! ! A6 A(1,5,7) 117.3047 estimate D2E/DX2 ! ! A7 A(6,5,7) 119.2745 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,3,4) -1.1083 estimate D2E/DX2 ! ! D3 D(2,1,5,6) -169.7233 estimate D2E/DX2 ! ! D4 D(2,1,5,7) -10.4358 estimate D2E/DX2 ! ! D5 D(3,1,5,6) 11.4168 estimate D2E/DX2 ! ! D6 D(3,1,5,7) 170.7043 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 1.209265 3 8 0 1.137164 0.000000 -0.750285 4 1 0 0.846114 0.000000 -1.672686 5 7 0 -1.101638 0.024552 -0.793661 6 1 0 -1.014045 -0.132674 -1.783211 7 1 0 -1.992509 -0.117410 -0.350396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209265 0.000000 3 O 1.362377 2.265608 0.000000 4 H 1.874510 3.003590 0.967230 0.000000 5 N 1.357979 2.286027 2.239357 2.137060 0.000000 6 H 2.055658 3.162405 2.390029 1.868157 1.005785 7 H 2.026488 2.533066 3.157301 3.133691 1.005131 6 7 6 H 0.000000 7 H 1.735103 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 -0.179065 -0.011990 -0.001400 2 8 0 -1.363669 -0.254890 0.004519 3 8 0 0.327544 1.252683 0.003097 4 1 0 1.289585 1.152849 -0.003508 5 7 0 0.819497 -0.931587 -0.037750 6 1 0 1.772257 -0.647966 0.115256 7 1 0 0.565070 -1.894180 0.099976 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6303522 10.8750517 5.6250089 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 123.7326940623 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= 7.36D-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) = -245.216976502 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0032 ********************************************************************** 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 -- -19.18171 -19.10523 -14.36087 -10.33520 -1.12466 Alpha occ. eigenvalues -- -1.03249 -0.93524 -0.64664 -0.59558 -0.57393 Alpha occ. eigenvalues -- -0.47193 -0.44689 -0.41856 -0.34083 -0.30326 Alpha occ. eigenvalues -- -0.29547 Alpha virt. eigenvalues -- -0.03374 0.02142 0.02651 0.04711 0.06218 Alpha virt. eigenvalues -- 0.07760 0.08252 0.10670 0.13200 0.15932 Alpha virt. eigenvalues -- 0.17380 0.18537 0.20225 0.21373 0.24117 Alpha virt. eigenvalues -- 0.24891 0.27604 0.28092 0.28310 0.29627 Alpha virt. eigenvalues -- 0.32599 0.37639 0.45280 0.47333 0.49248 Alpha virt. eigenvalues -- 0.56309 0.61535 0.64430 0.66109 0.67417 Alpha virt. eigenvalues -- 0.69900 0.71329 0.76732 0.77546 0.86029 Alpha virt. eigenvalues -- 0.93030 1.00111 1.01844 1.02288 1.03956 Alpha virt. eigenvalues -- 1.06134 1.10788 1.11992 1.17670 1.19937 Alpha virt. eigenvalues -- 1.22577 1.31856 1.34019 1.39282 1.49291 Alpha virt. eigenvalues -- 1.52103 1.59620 1.64025 1.67169 1.70480 Alpha virt. eigenvalues -- 1.72260 1.78784 1.81674 1.84774 1.89864 Alpha virt. eigenvalues -- 1.93460 2.10263 2.12926 2.21673 2.30194 Alpha virt. eigenvalues -- 2.36144 2.48934 2.53993 2.61852 2.64393 Alpha virt. eigenvalues -- 2.70837 2.75717 2.80891 2.96060 3.14893 Alpha virt. eigenvalues -- 3.24425 3.30006 3.36338 3.41782 3.49460 Alpha virt. eigenvalues -- 3.62555 3.81083 3.84476 4.79275 4.86770 Alpha virt. eigenvalues -- 4.89218 4.92895 4.94974 4.95646 5.04531 Alpha virt. eigenvalues -- 5.12708 5.20208 5.37538 5.54350 5.88423 Alpha virt. eigenvalues -- 6.09686 6.75930 6.80253 6.86029 6.95488 Alpha virt. eigenvalues -- 6.97682 7.09061 7.13833 7.21251 7.28363 Alpha virt. eigenvalues -- 7.37274 24.03482 35.59043 49.89545 50.01670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.284550 0.450095 0.284076 0.007883 0.432378 -0.020898 2 O 0.450095 8.160077 -0.041769 -0.004395 -0.095526 0.006925 3 O 0.284076 -0.041769 8.000598 0.222428 -0.090733 -0.000474 4 H 0.007883 -0.004395 0.222428 0.525951 -0.003319 0.001097 5 N 0.432378 -0.095526 -0.090733 -0.003319 6.451450 0.348525 6 H -0.020898 0.006925 -0.000474 0.001097 0.348525 0.492496 7 H -0.017005 0.006507 0.007265 0.001237 0.362244 -0.024286 7 1 C -0.017005 2 O 0.006507 3 O 0.007265 4 H 0.001237 5 N 0.362244 6 H -0.024286 7 H 0.420368 Mulliken charges: 1 1 C 0.578921 2 O -0.481915 3 O -0.381390 4 H 0.249118 5 N -0.405019 6 H 0.196615 7 H 0.243670 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.578921 2 O -0.481915 3 O -0.132272 5 N 0.035266 Electronic spatial extent (au): = 230.4720 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1202 Y= -1.3839 Z= 0.4153 Tot= 5.3201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2206 YY= -21.8941 ZZ= -24.4144 XY= 0.0214 XZ= 0.6314 YZ= -0.6508 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6225 YY= 0.9489 ZZ= -1.5714 XY= 0.0214 XZ= 0.6314 YZ= -0.6508 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9898 YYY= -9.4347 ZZZ= 0.3445 XYY= 4.5451 XXY= 3.7146 XXZ= 0.9294 XZZ= -0.8343 YZZ= 1.2867 YYZ= 0.9930 XYZ= -0.6570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.4366 YYYY= -108.6885 ZZZZ= -23.3852 XXXY= 2.0109 XXXZ= 1.8949 YYYX= -0.3989 YYYZ= -2.0771 ZZZX= 0.5687 ZZZY= -0.5500 XXYY= -37.6537 XXZZ= -26.7223 YYZZ= -26.3963 XXYZ= -0.8844 YYXZ= 0.8614 ZZXY= 1.4794 N-N= 1.237326940623D+02 E-N=-8.241716499172D+02 KE= 2.444401541066D+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 0.005850804 -0.000402047 0.014801904 2 8 0.001886374 -0.000094985 -0.015114960 3 8 0.002724842 -0.000146237 0.000786937 4 1 0.013040536 0.000919817 0.000523733 5 7 -0.013655347 0.001395949 -0.000163947 6 1 -0.007699367 -0.001499195 0.000571546 7 1 -0.002147843 -0.000173302 -0.001405214 ------------------------------------------------------------------- Cartesian Forces: Max 0.015114960 RMS 0.006624907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030266322 RMS 0.012124688 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 1.00302 R2 0.00000 0.52470 R3 0.00000 0.00000 0.53358 R4 0.00000 0.00000 0.00000 0.53947 R5 0.00000 0.00000 0.00000 0.00000 0.46686 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 0.46798 A1 0.00000 0.25000 A2 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 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 0.02189 D2 0.00000 0.00000 0.00000 0.00000 0.02189 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 0.02248 D4 0.00000 0.02248 D5 0.00000 0.00000 0.02248 D6 0.00000 0.00000 0.00000 0.02248 ITU= 0 Eigenvalues --- 0.02189 0.02231 0.02248 0.02717 0.16000 Eigenvalues --- 0.16000 0.16000 0.24997 0.25000 0.46686 Eigenvalues --- 0.46798 0.52470 0.53358 0.53947 1.00302 RFO step: Lambda=-1.03421178D-02 EMin= 2.18946616D-02 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.06561885 RMS(Int)= 0.00204954 Iteration 2 RMS(Cart)= 0.00185315 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28518 -0.01511 0.00000 -0.00713 -0.00713 2.27805 R2 2.57452 0.01244 0.00000 0.01112 0.01112 2.58563 R3 2.56621 0.01964 0.00000 0.01727 0.01727 2.58348 R4 1.82780 -0.00442 0.00000 -0.00385 -0.00385 1.82395 R5 1.90066 -0.00100 0.00000 -0.00100 -0.00100 1.89966 R6 1.89942 0.00131 0.00000 0.00131 0.00131 1.90073 A1 2.15402 -0.01731 0.00000 -0.03183 -0.03184 2.12218 A2 2.19499 -0.01296 0.00000 -0.02385 -0.02386 2.17113 A3 1.93400 0.03027 0.00000 0.05556 0.05555 1.98955 A4 1.84837 0.02244 0.00000 0.06301 0.06301 1.91138 A5 2.09617 0.00822 0.00000 0.02276 0.02276 2.11893 A6 2.04735 -0.00164 0.00000 -0.00492 -0.00492 2.04244 A7 2.08173 -0.00623 0.00000 -0.01782 -0.01782 2.06392 D1 3.14159 0.00103 0.00000 0.01542 0.01541 -3.12618 D2 -0.01934 0.00059 0.00000 0.00855 0.00856 -0.01079 D3 -2.96223 0.00086 0.00000 0.01227 0.01227 -2.94996 D4 -0.18214 0.00055 0.00000 0.00842 0.00842 -0.17372 D5 0.19926 0.00136 0.00000 0.01941 0.01942 0.21868 D6 2.97935 0.00105 0.00000 0.01557 0.01557 2.99492 Item Value Threshold Converged? Maximum Force 0.030266 0.000002 NO RMS Force 0.012125 0.000001 NO Maximum Displacement 0.214904 0.000006 NO RMS Displacement 0.065966 0.000004 NO Predicted change in Energy=-3.820779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004865 -0.003848 -0.018592 2 8 0 -0.005739 -0.001863 1.186897 3 8 0 1.161123 0.000626 -0.734542 4 1 0 0.959837 0.012114 -1.678444 5 7 0 -1.132047 0.022130 -0.791766 6 1 0 -1.091707 -0.143919 -1.782391 7 1 0 -2.011516 -0.110771 -0.322137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205491 0.000000 3 O 1.368259 2.248000 0.000000 4 H 1.919899 3.023691 0.965193 0.000000 5 N 1.367118 2.276895 2.293985 2.272064 0.000000 6 H 2.076496 3.164834 2.488800 2.060093 1.005255 7 H 2.032294 2.512405 3.201269 3.268578 1.005823 6 7 6 H 0.000000 7 H 1.726120 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 -0.059572 -0.153518 0.000944 2 8 0 -0.342107 -1.325428 0.003992 3 8 0 -1.024586 0.816470 0.003308 4 1 0 -0.607177 1.686570 -0.013822 5 7 0 1.217484 0.332940 -0.037769 6 1 0 1.412660 1.305628 0.124471 7 1 0 1.963099 -0.330005 0.089673 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2116984 11.0365699 5.5666741 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 123.1913316992 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= 7.51D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.843438 -0.000161 -0.000044 -0.537227 Ang= -64.99 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) = -245.220153887 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0034 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 0.003320534 0.000372931 0.008583281 2 8 0.001389178 -0.000434522 -0.008114398 3 8 -0.003537983 -0.000369478 0.001758477 4 1 0.004631314 0.000637970 -0.000182137 5 7 -0.002017366 0.001193465 -0.001875032 6 1 -0.003364027 -0.001221963 -0.000212303 7 1 -0.000421649 -0.000178403 0.000042112 ------------------------------------------------------------------- Cartesian Forces: Max 0.008583281 RMS 0.003181130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008329931 RMS 0.003934226 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= -3.18D-03 DEPred=-3.82D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.6818D-01 3.1664D-01 Trust test= 8.32D-01 RLast= 1.06D-01 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.99465 R2 -0.00678 0.55420 R3 0.00115 0.02571 0.55098 R4 0.00088 -0.00780 -0.00616 0.54145 R5 0.00113 -0.00340 -0.00321 0.00093 0.46724 R6 0.00011 0.00166 0.00110 -0.00039 -0.00021 A1 -0.00102 -0.02215 -0.01496 0.00530 0.00277 A2 0.00295 -0.02315 -0.01850 0.00591 0.00275 A3 -0.00202 0.04535 0.03356 -0.01123 -0.00552 A4 0.00307 0.02494 0.01549 -0.00579 -0.00319 A5 0.00288 0.00589 0.00212 -0.00117 -0.00083 A6 -0.00286 0.00267 0.00392 -0.00091 -0.00023 A7 -0.00087 -0.00705 -0.00438 0.00164 0.00090 D1 -0.00008 0.00115 0.00087 -0.00029 -0.00014 D2 0.00073 -0.00072 -0.00102 0.00024 0.00006 D3 0.00122 -0.00132 -0.00180 0.00043 0.00012 D4 0.00007 0.00045 0.00027 -0.00010 -0.00006 D5 0.00043 0.00056 0.00010 -0.00010 -0.00008 D6 -0.00072 0.00233 0.00216 -0.00063 -0.00026 R6 A1 A2 A3 A4 R6 0.46804 A1 -0.00094 0.26287 A2 -0.00118 0.01593 0.26760 A3 0.00214 -0.02888 -0.03359 0.31262 A4 0.00097 -0.01331 -0.01747 0.03090 0.17329 A5 0.00012 -0.00182 -0.00361 0.00547 0.00123 A6 0.00026 -0.00339 -0.00263 0.00601 0.00425 A7 -0.00027 0.00376 0.00494 -0.00873 -0.00375 D1 0.00006 -0.00075 -0.00086 0.00161 0.00081 D2 -0.00007 0.00088 0.00070 -0.00157 -0.00110 D3 -0.00012 0.00155 0.00125 -0.00280 -0.00192 D4 0.00002 -0.00023 -0.00031 0.00055 0.00023 D5 0.00000 -0.00008 -0.00031 0.00040 -0.00002 D6 0.00014 -0.00187 -0.00187 0.00374 0.00214 A5 A6 A7 D1 D2 A5 0.15937 A6 0.00149 0.15973 A7 -0.00035 -0.00120 0.16106 D1 0.00015 0.00015 -0.00023 0.02194 D2 -0.00038 0.00006 0.00031 -0.00004 0.02188 D3 -0.00065 0.00009 0.00054 -0.00007 -0.00002 D4 0.00002 0.00008 -0.00006 0.00001 -0.00002 D5 -0.00012 0.00018 0.00000 0.00001 -0.00005 D6 0.00055 0.00017 -0.00060 0.00009 -0.00005 D3 D4 D5 D6 D3 0.02245 D4 -0.00004 0.02248 D5 -0.00008 -0.00000 0.02246 D6 -0.00009 0.00004 0.00006 0.02266 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02186 0.02232 0.02251 0.02703 0.15740 Eigenvalues --- 0.16000 0.16608 0.24911 0.33018 0.46711 Eigenvalues --- 0.46805 0.52707 0.53905 0.60440 0.99482 RFO step: Lambda=-4.72005700D-04 EMin= 2.18597121D-02 Quartic linear search produced a step of 0.54341. Iteration 1 RMS(Cart)= 0.04733585 RMS(Int)= 0.00169975 Iteration 2 RMS(Cart)= 0.00165932 RMS(Int)= 0.00006537 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00006535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27805 -0.00812 -0.00388 -0.00493 -0.00880 2.26924 R2 2.58563 0.00011 0.00604 -0.01128 -0.00524 2.58040 R3 2.58348 0.00594 0.00939 -0.00087 0.00851 2.59199 R4 1.82395 -0.00078 -0.00209 0.00179 -0.00030 1.82365 R5 1.89966 0.00028 -0.00054 0.00195 0.00141 1.90106 R6 1.90073 0.00041 0.00071 -0.00000 0.00071 1.90144 A1 2.12218 -0.00549 -0.01730 -0.00166 -0.01898 2.10321 A2 2.17113 -0.00229 -0.01296 0.00996 -0.00302 2.16811 A3 1.98955 0.00778 0.03019 -0.00800 0.02217 2.01172 A4 1.91138 0.00833 0.03424 0.01896 0.05320 1.96458 A5 2.11893 0.00398 0.01237 0.01248 0.02469 2.14362 A6 2.04244 -0.00181 -0.00267 -0.01643 -0.01926 2.02318 A7 2.06392 -0.00224 -0.00968 -0.00823 -0.01808 2.04584 D1 -3.12618 0.00047 0.00838 0.02858 0.03699 -3.08920 D2 -0.01079 0.00065 0.00465 0.04092 0.04554 0.03476 D3 -2.94996 0.00102 0.00667 0.06073 0.06739 -2.88257 D4 -0.17372 0.00029 0.00458 0.02179 0.02641 -0.14731 D5 0.21868 0.00089 0.01055 0.04821 0.05872 0.27740 D6 2.99492 0.00016 0.00846 0.00926 0.01774 3.01266 Item Value Threshold Converged? Maximum Force 0.008330 0.000002 NO RMS Force 0.003934 0.000001 NO Maximum Displacement 0.134063 0.000006 NO RMS Displacement 0.047936 0.000004 NO Predicted change in Energy=-4.654578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009885 -0.005830 -0.028561 2 8 0 -0.007447 -0.012999 1.172246 3 8 0 1.165170 -0.008682 -0.724113 4 1 0 1.030780 0.044479 -1.678263 5 7 0 -1.145210 0.027392 -0.797509 6 1 0 -1.143899 -0.183430 -1.781170 7 1 0 -2.014421 -0.086460 -0.303603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.200831 0.000000 3 O 1.365487 2.229625 0.000000 4 H 1.951161 3.034242 0.965033 0.000000 5 N 1.371623 2.275099 2.311827 2.347542 0.000000 6 H 2.095034 3.169107 2.545527 2.189009 1.006000 7 H 2.024923 2.492282 3.208220 3.343663 1.006198 6 7 6 H 0.000000 7 H 1.717678 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 -0.045685 -0.151277 -0.001590 2 8 0 -0.250360 -1.334513 0.006001 3 8 0 -1.086735 0.732297 0.006508 4 1 0 -0.793766 1.650192 -0.047606 5 7 0 1.202792 0.415422 -0.040375 6 1 0 1.368203 1.385149 0.170114 7 1 0 1.976889 -0.217915 0.069587 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3881862 10.8397679 5.5604072 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 123.1508946686 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= 7.49D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999385 -0.000177 -0.000210 -0.035076 Ang= -4.02 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) = -245.220768721 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.002390926 -0.001541244 -0.000448719 2 8 -0.000586214 0.000468698 -0.000134261 3 8 -0.000110579 -0.000159894 0.000306989 4 1 -0.000661851 0.000566482 0.000529956 5 7 -0.000828769 0.001900614 -0.000827295 6 1 0.000145676 -0.000886207 0.000277220 7 1 -0.000349189 -0.000348450 0.000296110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390926 RMS 0.000879517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356628 RMS 0.000640618 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.15D-04 DEPred=-4.65D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.8284D-01 3.9824D-01 Trust test= 1.32D+00 RLast= 1.33D-01 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00124 R2 -0.01402 0.55906 R3 0.00277 0.02985 0.54381 R4 -0.00102 -0.00797 -0.00372 0.54088 R5 0.00036 -0.00317 -0.00269 0.00088 0.46726 R6 0.00292 0.00086 -0.00147 0.00004 -0.00022 A1 0.00499 -0.02902 -0.01388 0.00371 0.00213 A2 -0.00157 -0.02420 -0.01191 0.00425 0.00255 A3 -0.00327 0.05320 0.02567 -0.00794 -0.00468 A4 -0.00581 0.03490 0.01368 -0.00337 -0.00220 A5 -0.00390 0.01095 0.00400 -0.00057 -0.00039 A6 -0.00555 0.00268 0.00781 -0.00187 -0.00037 A7 -0.00336 -0.00809 0.00034 0.00032 0.00067 D1 0.00677 -0.00109 -0.00511 0.00067 -0.00019 D2 0.00248 -0.00105 -0.00299 0.00065 0.00010 D3 0.00442 -0.00207 -0.00516 0.00110 0.00016 D4 -0.00206 0.00160 0.00143 -0.00013 0.00003 D5 0.00845 -0.00199 -0.00707 0.00109 -0.00012 D6 0.00197 0.00168 -0.00048 -0.00014 -0.00025 R6 A1 A2 A3 A4 R6 0.46788 A1 0.00155 0.26855 A2 0.00021 0.01220 0.26287 A3 -0.00176 -0.03062 -0.02500 0.30543 A4 -0.00274 -0.02158 -0.01177 0.03314 0.18539 A5 -0.00131 -0.00796 -0.00256 0.01045 0.01031 A6 0.00097 -0.00583 -0.00541 0.01128 0.00784 A7 0.00089 0.00162 0.00123 -0.00278 -0.00053 D1 -0.00021 0.00536 0.00224 -0.00762 -0.00826 D2 -0.00030 0.00246 0.00193 -0.00441 -0.00344 D3 -0.00046 0.00444 0.00328 -0.00774 -0.00619 D4 -0.00019 -0.00213 -0.00057 0.00269 0.00305 D5 -0.00037 0.00709 0.00348 -0.01061 -0.01066 D6 -0.00009 0.00052 -0.00036 -0.00018 -0.00142 A5 A6 A7 D1 D2 A5 0.16478 A6 0.00228 0.15834 A7 -0.00017 -0.00323 0.15835 D1 -0.00349 0.00167 0.00239 0.02162 D2 -0.00114 0.00067 0.00126 -0.00051 0.02164 D3 -0.00213 0.00108 0.00213 -0.00072 -0.00039 D4 0.00145 -0.00001 -0.00041 -0.00055 -0.00008 D5 -0.00432 0.00204 0.00318 -0.00050 -0.00064 D6 -0.00075 0.00095 0.00063 -0.00033 -0.00032 D3 D4 D5 D6 D3 0.02188 D4 -0.00019 0.02280 D5 -0.00092 -0.00063 0.02169 D6 -0.00051 -0.00012 -0.00050 0.02236 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01714 0.02213 0.02293 0.02722 0.15914 Eigenvalues --- 0.16011 0.17585 0.25350 0.32189 0.46713 Eigenvalues --- 0.46794 0.52160 0.53942 0.60924 1.00205 RFO step: Lambda=-1.15420751D-04 EMin= 1.71364327D-02 Quartic linear search produced a step of 0.03257. Iteration 1 RMS(Cart)= 0.01513099 RMS(Int)= 0.00028973 Iteration 2 RMS(Cart)= 0.00026293 RMS(Int)= 0.00010781 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26924 -0.00014 -0.00029 -0.00082 -0.00111 2.26813 R2 2.58040 -0.00109 -0.00017 -0.00205 -0.00222 2.57817 R3 2.59199 0.00101 0.00028 0.00292 0.00320 2.59519 R4 1.82365 -0.00040 -0.00001 -0.00089 -0.00090 1.82275 R5 1.90106 -0.00009 0.00005 -0.00014 -0.00010 1.90097 R6 1.90144 0.00049 0.00002 0.00114 0.00116 1.90260 A1 2.10321 0.00062 -0.00062 0.00032 -0.00040 2.10280 A2 2.16811 -0.00072 -0.00010 -0.00403 -0.00423 2.16389 A3 2.01172 0.00010 0.00072 0.00328 0.00390 2.01562 A4 1.96458 -0.00136 0.00173 -0.00359 -0.00185 1.96272 A5 2.14362 -0.00044 0.00080 -0.00412 -0.00355 2.14007 A6 2.02318 -0.00008 -0.00063 -0.00517 -0.00603 2.01715 A7 2.04584 0.00014 -0.00059 -0.00444 -0.00529 2.04055 D1 -3.08920 0.00077 0.00120 0.03827 0.03949 -3.04970 D2 0.03476 0.00019 0.00148 0.01248 0.01394 0.04869 D3 -2.88257 0.00044 0.00219 0.01972 0.02188 -2.86070 D4 -0.14731 -0.00056 0.00086 -0.01902 -0.01810 -0.16541 D5 0.27740 0.00102 0.00191 0.04654 0.04839 0.32579 D6 3.01266 0.00002 0.00058 0.00780 0.00841 3.02107 Item Value Threshold Converged? Maximum Force 0.001357 0.000002 NO RMS Force 0.000641 0.000001 NO Maximum Displacement 0.036745 0.000006 NO RMS Displacement 0.015136 0.000004 NO Predicted change in Energy=-5.783471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008800 -0.016081 -0.031829 2 8 0 -0.009773 -0.013336 1.168412 3 8 0 1.167510 -0.016167 -0.722942 4 1 0 1.035412 0.063285 -1.675101 5 7 0 -1.145764 0.034250 -0.800448 6 1 0 -1.150326 -0.202875 -1.778039 7 1 0 -2.013173 -0.074607 -0.301028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.200245 0.000000 3 O 1.364310 2.227830 0.000000 4 H 1.948595 3.030487 0.964556 0.000000 5 N 1.373315 2.273577 2.315120 2.350189 0.000000 6 H 2.094570 3.165180 2.553518 2.204289 1.005949 7 H 2.023216 2.485281 3.209076 3.346784 1.006812 6 7 6 H 0.000000 7 H 1.715377 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 -0.044362 -0.150125 0.006498 2 8 0 -0.229488 -1.336004 0.003732 3 8 0 -1.099298 0.715007 0.007321 4 1 0 -0.821223 1.635180 -0.072196 5 7 0 1.197990 0.432932 -0.044519 6 1 0 1.354206 1.397968 0.192619 7 1 0 1.977546 -0.194945 0.063795 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4245531 10.8067521 5.5621748 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 123.1633670681 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= 7.51D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999973 -0.000059 -0.000027 -0.007361 Ang= -0.84 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) = -245.220839110 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.001331900 0.002356299 -0.000297821 2 8 -0.000375033 -0.001164151 0.001114160 3 8 -0.000206338 -0.001186348 -0.000012319 4 1 -0.000683592 0.000405522 -0.000099376 5 7 -0.000349476 0.001146565 -0.000776149 6 1 0.000308069 -0.001128940 -0.000076043 7 1 -0.000025531 -0.000428945 0.000147548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356299 RMS 0.000869170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540871 RMS 0.000809795 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.04D-05 DEPred=-5.78D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 4.7568D-01 2.1435D-01 Trust test= 1.22D+00 RLast= 7.14D-02 DXMaxT set to 2.83D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.03379 R2 -0.01157 0.55113 R3 -0.00505 0.03386 0.53193 R4 0.00851 -0.00923 -0.00384 0.54374 R5 0.00752 -0.00299 -0.00550 0.00356 0.46914 R6 -0.00057 0.00344 -0.00410 -0.00044 -0.00135 A1 0.02333 -0.02388 -0.02135 0.01034 0.00643 A2 0.01463 -0.02699 -0.00986 0.00898 0.00747 A3 -0.03779 0.05022 0.03310 -0.01975 -0.01387 A4 -0.02070 0.02677 0.02467 -0.00957 -0.00523 A5 -0.02108 0.00418 0.01816 -0.00782 -0.00380 A6 -0.00693 -0.00164 0.01521 -0.00411 -0.00062 A7 -0.00196 -0.01116 0.00600 -0.00046 0.00132 D1 -0.01043 0.00302 -0.00210 -0.00469 -0.00475 D2 0.01871 0.00177 -0.01301 0.00710 0.00383 D3 0.02785 0.00241 -0.01983 0.01043 0.00551 D4 0.01125 0.00023 -0.00163 0.00411 0.00340 D5 -0.00292 0.00373 -0.00850 -0.00178 -0.00339 D6 -0.01953 0.00155 0.00970 -0.00810 -0.00549 R6 A1 A2 A3 A4 R6 0.46712 A1 -0.00202 0.27714 A2 -0.00017 0.02401 0.27039 A3 0.00275 -0.05062 -0.04547 0.34637 A4 0.00179 -0.02629 -0.02337 0.04831 0.18496 A5 0.00372 -0.01459 -0.01657 0.02965 0.01115 A6 0.00355 -0.00441 -0.01045 0.01397 0.00329 A7 0.00256 0.00421 -0.00106 -0.00394 -0.00518 D1 0.00080 -0.00723 -0.00724 0.01490 0.00320 D2 -0.00388 0.01076 0.01418 -0.02424 -0.00765 D3 -0.00573 0.01621 0.02100 -0.03616 -0.01196 D4 -0.00140 0.00670 0.00694 -0.01384 -0.00450 D5 -0.00092 -0.00285 -0.00116 0.00481 -0.00005 D6 0.00341 -0.01236 -0.01523 0.02713 0.00741 A5 A6 A7 D1 D2 A5 0.16590 A6 -0.00261 0.15445 A7 -0.00565 -0.00670 0.15558 D1 0.00855 0.00521 0.00308 0.03008 D2 -0.00569 0.00255 0.00454 -0.01111 0.02802 D3 -0.00842 0.00403 0.00701 -0.01614 0.00866 D4 -0.00673 -0.00175 -0.00032 -0.00766 0.00750 D5 0.00679 0.00678 0.00546 0.00387 -0.00931 D6 0.00848 0.00100 -0.00187 0.01235 -0.01048 D3 D4 D5 D6 D3 0.03471 D4 0.01078 0.02845 D5 -0.01364 -0.00491 0.02246 D6 -0.01509 -0.00971 0.00871 0.03657 ITU= 1 1 1 0 Eigenvalues --- 0.00453 0.02209 0.02515 0.06756 0.16016 Eigenvalues --- 0.16228 0.16976 0.24954 0.38356 0.46577 Eigenvalues --- 0.47139 0.50879 0.54164 0.61803 1.04219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.90965328D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.05004890 RMS(Int)= 0.00382824 Iteration 2 RMS(Cart)= 0.00334824 RMS(Int)= 0.00165745 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00165743 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26813 0.00111 -0.00222 -0.00095 -0.00317 2.26496 R2 2.57817 -0.00071 -0.00445 -0.00196 -0.00641 2.57176 R3 2.59519 0.00043 0.00640 0.00536 0.01176 2.60695 R4 1.82275 0.00023 -0.00180 -0.00040 -0.00220 1.82055 R5 1.90097 0.00034 -0.00019 0.00086 0.00066 1.90163 R6 1.90260 0.00014 0.00232 0.00113 0.00345 1.90605 A1 2.10280 0.00112 -0.00081 0.00010 -0.00091 2.10189 A2 2.16389 0.00037 -0.00845 -0.00257 -0.01124 2.15265 A3 2.01562 -0.00144 0.00780 0.00480 0.01240 2.02802 A4 1.96272 -0.00123 -0.00371 0.00357 -0.00014 1.96258 A5 2.14007 -0.00075 -0.00710 -0.00700 -0.01776 2.12231 A6 2.01715 -0.00005 -0.01206 -0.01127 -0.02710 1.99005 A7 2.04055 0.00026 -0.01059 -0.01056 -0.02560 2.01495 D1 -3.04970 -0.00035 0.07899 0.00718 0.08619 -2.96351 D2 0.04869 0.00097 0.02787 0.06470 0.09254 0.14124 D3 -2.86070 0.00154 0.04376 0.09324 0.13593 -2.72476 D4 -0.16541 0.00030 -0.03620 0.01943 -0.01568 -0.18110 D5 0.32579 0.00015 0.09678 0.03338 0.12907 0.45486 D6 3.02107 -0.00109 0.01682 -0.04044 -0.02255 2.99852 Item Value Threshold Converged? Maximum Force 0.001541 0.000002 NO RMS Force 0.000810 0.000001 NO Maximum Displacement 0.129794 0.000006 NO RMS Displacement 0.050483 0.000004 NO Predicted change in Energy=-1.411887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007636 -0.019080 -0.044258 2 8 0 -0.019597 -0.028678 1.154211 3 8 0 1.172140 -0.048010 -0.722042 4 1 0 1.059578 0.120901 -1.663807 5 7 0 -1.149808 0.066376 -0.813193 6 1 0 -1.174035 -0.271559 -1.760743 7 1 0 -2.005556 -0.045480 -0.291142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.198567 0.000000 3 O 1.360918 2.222822 0.000000 4 H 1.944603 3.021295 0.963391 0.000000 5 N 1.379537 2.270923 2.326550 2.368102 0.000000 6 H 2.090587 3.144626 2.575541 2.269901 1.006299 7 H 2.013289 2.456290 3.206779 3.362579 1.008639 6 7 6 H 0.000000 7 H 1.703603 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 -0.040381 -0.146387 0.003360 2 8 0 -0.164670 -1.338491 0.005481 3 8 0 -1.135947 0.660868 0.016531 4 1 0 -0.914277 1.584495 -0.144401 5 7 0 1.183001 0.488223 -0.057699 6 1 0 1.308630 1.425383 0.286665 7 1 0 1.971870 -0.128132 0.065372 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5311727 10.6921723 5.5661967 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 123.1667105370 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= 7.59D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999741 -0.000349 -0.000119 -0.022753 Ang= -2.61 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) = -245.220997279 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 -0.001859274 0.000611868 -0.000310557 2 8 0.000340832 -0.000550714 0.004468326 3 8 -0.000151482 -0.000689937 -0.000698025 4 1 -0.001349413 0.000423637 -0.001693241 5 7 0.001105890 0.001485793 -0.000567988 6 1 0.001309677 -0.001137543 -0.001098625 7 1 0.000603771 -0.000143103 -0.000099890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468326 RMS 0.001354555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006486169 RMS 0.002320281 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.58D-04 DEPred=-1.41D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 4.7568D-01 6.9762D-01 Trust test= 1.12D+00 RLast= 2.33D-01 DXMaxT set to 4.76D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.09192 R2 0.01459 0.54821 R3 -0.02467 0.02124 0.53465 R4 0.03706 -0.00102 -0.01558 0.55715 R5 0.02727 0.00222 -0.01440 0.01262 0.47511 R6 -0.01310 0.00084 0.00073 -0.00602 -0.00520 A1 0.04516 -0.00684 -0.02777 0.02374 0.01581 A2 0.06975 -0.01086 -0.03305 0.03550 0.02537 A3 -0.10939 0.01626 0.05797 -0.05775 -0.04027 A4 -0.02161 0.01039 0.02031 -0.01499 -0.00957 A5 -0.05023 -0.00834 0.03314 -0.02247 -0.01304 A6 -0.00798 -0.00032 0.02074 -0.00448 0.00001 A7 -0.00251 -0.00653 0.01239 0.00063 0.00314 D1 -0.01335 -0.00220 -0.00391 -0.00697 -0.00675 D2 0.00921 0.00674 -0.00654 0.00413 0.00209 D3 0.01769 0.01031 -0.01211 0.00769 0.00401 D4 0.00771 0.00362 0.00215 0.00316 0.00306 D5 -0.00572 0.00109 -0.00957 -0.00354 -0.00497 D6 -0.01569 -0.00560 0.00469 -0.00807 -0.00592 R6 A1 A2 A3 A4 R6 0.46928 A1 -0.00847 0.28178 A2 -0.01126 0.04995 0.32321 A3 0.01944 -0.07754 -0.11999 0.43957 A4 0.00521 -0.01837 -0.03318 0.04638 0.16639 A5 0.01076 -0.02542 -0.04532 0.06779 0.01208 A6 0.00420 -0.00546 -0.01170 0.01776 0.00567 A7 0.00241 0.00191 0.00049 -0.00083 0.00078 D1 0.00193 -0.00616 -0.01093 0.01681 -0.00118 D2 -0.00331 0.00198 0.00725 -0.00882 0.00199 D3 -0.00553 0.00533 0.01407 -0.01861 0.00092 D4 -0.00127 0.00260 0.00433 -0.00713 0.00053 D5 -0.00025 -0.00317 -0.00421 0.00754 -0.00187 D6 0.00401 -0.00590 -0.01395 0.01902 -0.00226 A5 A6 A7 D1 D2 A5 0.17621 A6 -0.00607 0.15042 A7 -0.00990 -0.01159 0.14922 D1 0.01038 0.00608 0.00477 0.03017 D2 0.00063 0.00346 0.00341 -0.00999 0.02626 D3 -0.00103 0.00542 0.00570 -0.01487 0.00590 D4 -0.00468 -0.00176 -0.00144 -0.00727 0.00674 D5 0.00919 0.00805 0.00705 0.00399 -0.00904 D6 0.00554 0.00087 -0.00009 0.01159 -0.00819 D3 D4 D5 D6 D3 0.03057 D4 0.00966 0.02813 D5 -0.01350 -0.00480 0.02240 D6 -0.01193 -0.00881 0.00862 0.03421 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00382 0.02204 0.02735 0.06992 0.15694 Eigenvalues --- 0.16040 0.16512 0.24814 0.42945 0.46544 Eigenvalues --- 0.48377 0.52214 0.55345 0.65543 1.14330 RFO step: Lambda=-1.74240371D-04 EMin= 3.81759260D-03 Quartic linear search produced a step of -0.04211. Iteration 1 RMS(Cart)= 0.01946554 RMS(Int)= 0.00062280 Iteration 2 RMS(Cart)= 0.00055657 RMS(Int)= 0.00020805 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00020805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26496 0.00447 0.00013 0.00140 0.00154 2.26650 R2 2.57176 -0.00010 0.00027 -0.00171 -0.00144 2.57032 R3 2.60695 -0.00150 -0.00050 0.00391 0.00341 2.61036 R4 1.82055 0.00189 0.00009 0.00090 0.00099 1.82153 R5 1.90163 0.00139 -0.00003 0.00187 0.00184 1.90347 R6 1.90605 -0.00055 -0.00015 0.00084 0.00070 1.90675 A1 2.10189 0.00278 0.00004 0.00519 0.00523 2.10711 A2 2.15265 0.00372 0.00047 0.00261 0.00308 2.15573 A3 2.02802 -0.00649 -0.00052 -0.00796 -0.00849 2.01953 A4 1.96258 -0.00208 0.00001 -0.00718 -0.00718 1.95541 A5 2.12231 -0.00204 0.00075 -0.01693 -0.01662 2.10569 A6 1.99005 0.00034 0.00114 -0.01084 -0.01016 1.97988 A7 2.01495 0.00097 0.00108 -0.00935 -0.00884 2.00611 D1 -2.96351 -0.00027 -0.00363 0.03885 0.03522 -2.92829 D2 0.14124 0.00024 -0.00390 0.03404 0.03014 0.17138 D3 -2.72476 0.00071 -0.00572 0.05410 0.04823 -2.67653 D4 -0.18110 -0.00014 0.00066 -0.01281 -0.01200 -0.19310 D5 0.45486 0.00022 -0.00544 0.05901 0.05342 0.50828 D6 2.99852 -0.00063 0.00095 -0.00791 -0.00681 2.99172 Item Value Threshold Converged? Maximum Force 0.006486 0.000002 NO RMS Force 0.002320 0.000001 NO Maximum Displacement 0.050093 0.000006 NO RMS Displacement 0.019516 0.000004 NO Predicted change in Energy=-8.520155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007628 -0.022886 -0.044084 2 8 0 -0.021398 -0.034466 1.155162 3 8 0 1.168623 -0.060488 -0.726023 4 1 0 1.051289 0.142668 -1.660952 5 7 0 -1.146516 0.080202 -0.818949 6 1 0 -1.168535 -0.298067 -1.752236 7 1 0 -2.000748 -0.032493 -0.293893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199381 0.000000 3 O 1.360155 2.226136 0.000000 4 H 1.939838 3.018696 0.963914 0.000000 5 N 1.381343 2.275116 2.321270 2.354404 0.000000 6 H 2.083557 3.136617 2.563564 2.264994 1.007272 7 H 2.008737 2.453078 3.198817 3.348800 1.009008 6 7 6 H 0.000000 7 H 1.699962 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 -0.042417 -0.147879 0.004538 2 8 0 -0.174732 -1.339938 0.005434 3 8 0 -1.127690 0.671867 0.019316 4 1 0 -0.892480 1.586798 -0.172277 5 7 0 1.184433 0.483275 -0.063240 6 1 0 1.309951 1.404618 0.324018 7 1 0 1.965381 -0.142495 0.065707 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4707616 10.7411684 5.5702727 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 123.1582148425 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= 7.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000167 0.000126 0.003845 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) = -245.221138968 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.002080110 0.001357320 0.000601545 2 8 0.000546721 -0.000820567 0.002489114 3 8 0.000448312 -0.000693103 -0.000641148 4 1 -0.000949158 0.000254827 -0.001266107 5 7 0.000751373 0.000821424 -0.000112030 6 1 0.001042993 -0.000909111 -0.000811835 7 1 0.000239869 -0.000010792 -0.000259540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489114 RMS 0.001007366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004607822 RMS 0.001636525 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 1 2 3 4 5 6 DE= -1.42D-04 DEPred=-8.52D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 8.0000D-01 2.7097D-01 Trust test= 1.66D+00 RLast= 9.03D-02 DXMaxT set to 4.76D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.03335 R2 0.00857 0.57169 R3 0.00618 0.02963 0.52965 R4 0.00484 0.00241 -0.00086 0.54316 R5 0.00368 0.00627 -0.00289 0.00266 0.46811 R6 -0.00500 -0.00046 -0.00424 -0.00241 -0.00278 A1 0.00267 -0.01905 -0.01343 0.00049 -0.00208 A2 -0.00295 -0.00371 -0.00542 0.00566 0.00381 A3 0.00127 0.02264 0.01824 -0.00617 -0.00178 A4 0.01675 0.02605 0.01631 0.00530 0.00696 A5 0.00846 -0.01558 0.01304 0.00113 0.00428 A6 -0.00421 0.00224 0.01595 -0.00143 0.00215 A7 0.00377 -0.01451 0.00863 0.00077 0.00279 D1 -0.00178 -0.00765 -0.00666 -0.00426 -0.00496 D2 0.00378 0.00705 -0.00544 0.00166 0.00013 D3 0.00827 0.01074 -0.00894 0.00313 0.00053 D4 -0.00090 0.00860 0.00332 0.00136 0.00180 D5 0.00230 -0.00406 -0.01030 -0.00260 -0.00444 D6 -0.00687 -0.00620 0.00195 -0.00438 -0.00317 R6 A1 A2 A3 A4 R6 0.46835 A1 -0.00209 0.25674 A2 -0.00309 0.00055 0.26228 A3 0.00534 -0.00655 -0.01284 0.26771 A4 -0.00096 -0.00080 0.00630 -0.00759 0.16072 A5 0.00443 0.01484 0.00234 -0.01753 -0.01986 A6 0.00379 -0.00160 -0.00305 0.00594 -0.00048 A7 0.00263 0.00877 0.00065 -0.00807 -0.00712 D1 0.00094 0.00161 -0.00704 0.00536 -0.00612 D2 -0.00265 -0.00141 0.00250 -0.00097 0.00391 D3 -0.00437 -0.00107 0.00467 -0.00340 0.00549 D4 -0.00060 -0.00304 0.00241 0.00048 0.00346 D5 -0.00082 0.00181 -0.00433 0.00262 -0.00419 D6 0.00295 -0.00017 -0.00660 0.00650 -0.00623 A5 A6 A7 D1 D2 A5 0.13793 A6 -0.01484 0.15175 A7 -0.01065 -0.01294 0.15158 D1 0.00828 0.00324 0.00636 0.03203 D2 0.00427 0.00467 0.00396 -0.00998 0.02589 D3 0.00631 0.00703 0.00660 -0.01428 0.00514 D4 -0.00422 0.00084 -0.00278 -0.00925 0.00669 D5 0.01032 0.00549 0.00884 0.00634 -0.00937 D6 -0.00021 -0.00070 -0.00054 0.01137 -0.00781 D3 D4 D5 D6 D3 0.02913 D4 0.00912 0.02996 D5 -0.01349 -0.00719 0.02505 D6 -0.01102 -0.00883 0.00886 0.03353 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.02219 0.02818 0.07320 0.13997 Eigenvalues --- 0.16121 0.17210 0.25747 0.27985 0.46498 Eigenvalues --- 0.47108 0.51633 0.54397 0.59459 1.03430 RFO step: Lambda=-1.00411803D-04 EMin= 4.06393169D-03 Quartic linear search produced a step of 1.32054. Iteration 1 RMS(Cart)= 0.02272442 RMS(Int)= 0.00078533 Iteration 2 RMS(Cart)= 0.00051056 RMS(Int)= 0.00055739 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00055739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26650 0.00249 0.00203 0.00025 0.00228 2.26878 R2 2.57032 0.00054 -0.00191 0.00295 0.00105 2.57137 R3 2.61036 -0.00102 0.00451 -0.00251 0.00199 2.61235 R4 1.82153 0.00140 0.00130 0.00099 0.00229 1.82382 R5 1.90347 0.00107 0.00243 0.00055 0.00298 1.90644 R6 1.90675 -0.00034 0.00092 -0.00040 0.00052 1.90727 A1 2.10711 0.00161 0.00690 0.00052 0.00741 2.11452 A2 2.15573 0.00303 0.00406 0.00703 0.01108 2.16681 A3 2.01953 -0.00461 -0.01121 -0.00704 -0.01827 2.00126 A4 1.95541 -0.00141 -0.00948 -0.00525 -0.01473 1.94068 A5 2.10569 -0.00178 -0.02195 -0.00221 -0.02532 2.08036 A6 1.97988 0.00066 -0.01342 0.01266 -0.00196 1.97792 A7 2.00611 0.00060 -0.01167 0.00762 -0.00559 2.00052 D1 -2.92829 -0.00051 0.04651 -0.03224 0.01427 -2.91402 D2 0.17138 0.00028 0.03981 -0.01900 0.02080 0.19218 D3 -2.67653 0.00068 0.06368 -0.02003 0.04322 -2.63331 D4 -0.19310 0.00017 -0.01585 0.01037 -0.00503 -0.19813 D5 0.50828 -0.00009 0.07054 -0.03349 0.03661 0.54489 D6 2.99172 -0.00060 -0.00899 -0.00309 -0.01165 2.98007 Item Value Threshold Converged? Maximum Force 0.004608 0.000002 NO RMS Force 0.001637 0.000001 NO Maximum Displacement 0.049075 0.000006 NO RMS Displacement 0.022745 0.000004 NO Predicted change in Energy=-1.237430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007846 -0.022359 -0.038464 2 8 0 -0.018582 -0.042857 1.161902 3 8 0 1.161356 -0.070000 -0.732887 4 1 0 1.025320 0.156552 -1.661131 5 7 0 -1.140277 0.093853 -0.822758 6 1 0 -1.146120 -0.319579 -1.742981 7 1 0 -1.998764 -0.021141 -0.304656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.200588 0.000000 3 O 1.360708 2.232311 0.000000 4 H 1.931965 3.016456 0.965127 0.000000 5 N 1.382398 2.283805 2.309208 2.323060 0.000000 6 H 2.071084 3.128300 2.531210 2.224534 1.008846 7 H 2.008635 2.464221 3.189378 3.319139 1.009284 6 7 6 H 0.000000 7 H 1.698484 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 -0.049760 -0.151214 0.001889 2 8 0 -0.240811 -1.336493 0.006876 3 8 0 -1.087156 0.729109 0.021082 4 1 0 -0.790055 1.623082 -0.188708 5 7 0 1.201258 0.432876 -0.067499 6 1 0 1.347039 1.335901 0.358017 7 1 0 1.956506 -0.222750 0.068184 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3402311 10.8589479 5.5749770 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 123.1447702128 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= 7.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999715 -0.000119 0.000412 0.023856 Ang= -2.73 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) = -245.221263250 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 -0.001276523 0.000323454 0.001599154 2 8 0.000376705 -0.000238844 -0.000874801 3 8 0.000741975 -0.000070204 -0.000475174 4 1 0.000313685 0.000048558 -0.000193429 5 7 -0.000097838 0.000191996 0.000218624 6 1 -0.000037481 -0.000293612 0.000024214 7 1 -0.000020524 0.000038651 -0.000298588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599154 RMS 0.000554143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248997 RMS 0.000430067 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 1 2 3 4 5 6 7 DE= -1.24D-04 DEPred=-1.24D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 8.0000D-01 2.2117D-01 Trust test= 1.00D+00 RLast= 7.37D-02 DXMaxT set to 4.76D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.06502 R2 -0.00694 0.58007 R3 0.00219 0.03219 0.53513 R4 0.00862 -0.00334 -0.00081 0.54196 R5 0.00713 0.00061 -0.00185 0.00178 0.46774 R6 -0.00462 -0.00129 -0.00377 -0.00187 -0.00210 A1 0.01738 -0.03001 -0.01730 0.00195 -0.00080 A2 0.00057 -0.01661 -0.00551 0.00203 0.00092 A3 -0.01853 0.04742 0.02358 -0.00443 -0.00036 A4 0.00244 0.04010 0.02238 0.00368 0.00580 A5 0.00507 -0.00466 0.01446 0.00340 0.00628 A6 -0.00832 0.00289 0.01613 -0.00398 -0.00025 A7 0.00959 -0.01634 0.00756 0.00145 0.00340 D1 -0.00148 -0.00485 -0.00736 -0.00304 -0.00397 D2 0.00400 0.00499 -0.00497 0.00087 -0.00035 D3 0.00821 0.00787 -0.00698 0.00148 -0.00037 D4 -0.00280 0.00691 0.00316 -0.00001 0.00050 D5 0.00270 -0.00214 -0.00949 -0.00201 -0.00364 D6 -0.00831 -0.00310 0.00065 -0.00350 -0.00277 R6 A1 A2 A3 A4 R6 0.46859 A1 -0.00141 0.26493 A2 -0.00174 0.00238 0.25294 A3 0.00341 -0.01803 -0.00646 0.27528 A4 -0.00177 -0.01093 0.00353 0.00701 0.17337 A5 0.00357 0.01234 0.00846 -0.02042 -0.01742 A6 0.00396 -0.00417 -0.00855 0.01390 0.00163 A7 0.00278 0.01136 0.00160 -0.01211 -0.01067 D1 0.00069 0.00151 -0.00379 0.00247 -0.00640 D2 -0.00216 -0.00112 0.00079 0.00032 0.00285 D3 -0.00341 -0.00171 0.00083 0.00082 0.00502 D4 -0.00039 -0.00316 -0.00044 0.00341 0.00323 D5 -0.00065 0.00101 -0.00276 0.00201 -0.00393 D6 0.00237 -0.00044 -0.00403 0.00459 -0.00573 A5 A6 A7 D1 D2 A5 0.13251 A6 -0.01165 0.15157 A7 -0.01262 -0.01342 0.15213 D1 0.00560 0.00429 0.00573 0.03058 D2 0.00492 0.00420 0.00424 -0.00965 0.02588 D3 0.00781 0.00588 0.00653 -0.01379 0.00502 D4 -0.00219 0.00050 -0.00230 -0.00807 0.00633 D5 0.00832 0.00584 0.00791 0.00503 -0.00911 D6 -0.00168 0.00047 -0.00093 0.01075 -0.00779 D3 D4 D5 D6 D3 0.02862 D4 0.00862 0.02899 D5 -0.01326 -0.00616 0.02377 D6 -0.01077 -0.00827 0.00839 0.03336 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.02213 0.02942 0.07144 0.14025 Eigenvalues --- 0.16117 0.17433 0.25485 0.28189 0.46606 Eigenvalues --- 0.47032 0.51938 0.54201 0.61650 1.06661 RFO step: Lambda=-2.23506929D-05 EMin= 3.87005773D-03 Quartic linear search produced a step of 0.06935. Iteration 1 RMS(Cart)= 0.01460199 RMS(Int)= 0.00029748 Iteration 2 RMS(Cart)= 0.00026231 RMS(Int)= 0.00010079 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26878 -0.00087 0.00016 -0.00133 -0.00118 2.26761 R2 2.57137 0.00125 0.00007 0.00134 0.00141 2.57278 R3 2.61235 0.00015 0.00014 0.00227 0.00241 2.61476 R4 1.82382 0.00015 0.00016 0.00031 0.00047 1.82429 R5 1.90644 0.00010 0.00021 0.00073 0.00094 1.90738 R6 1.90727 -0.00014 0.00004 0.00026 0.00030 1.90757 A1 2.11452 -0.00046 0.00051 -0.00108 -0.00056 2.11396 A2 2.16681 0.00042 0.00077 0.00180 0.00257 2.16938 A3 2.00126 0.00005 -0.00127 -0.00071 -0.00198 1.99928 A4 1.94068 0.00061 -0.00102 0.00253 0.00151 1.94219 A5 2.08036 -0.00026 -0.00176 -0.00893 -0.01089 2.06948 A6 1.97792 0.00037 -0.00014 -0.00400 -0.00435 1.97357 A7 2.00052 -0.00018 -0.00039 -0.00799 -0.00866 1.99186 D1 -2.91402 -0.00004 0.00099 0.02161 0.02260 -2.89142 D2 0.19218 0.00014 0.00144 0.02193 0.02337 0.21554 D3 -2.63331 0.00026 0.00300 0.03376 0.03667 -2.59664 D4 -0.19813 0.00012 -0.00035 0.00255 0.00228 -0.19585 D5 0.54489 0.00009 0.00254 0.03350 0.03595 0.58084 D6 2.98007 -0.00005 -0.00081 0.00229 0.00157 2.98163 Item Value Threshold Converged? Maximum Force 0.001249 0.000002 NO RMS Force 0.000430 0.000001 NO Maximum Displacement 0.039606 0.000006 NO RMS Displacement 0.014634 0.000004 NO Predicted change in Energy=-1.181945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009039 -0.024184 -0.039970 2 8 0 -0.018871 -0.048820 1.159703 3 8 0 1.160279 -0.076787 -0.735305 4 1 0 1.030365 0.173197 -1.658657 5 7 0 -1.140500 0.101029 -0.826524 6 1 0 -1.148778 -0.340538 -1.734114 7 1 0 -1.998370 -0.009428 -0.306108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199966 0.000000 3 O 1.361456 2.232092 0.000000 4 H 1.933770 3.015517 0.965375 0.000000 5 N 1.383672 2.285958 2.309442 2.326007 0.000000 6 H 2.066207 3.120251 2.529610 2.240152 1.009342 7 H 2.007109 2.463447 3.188386 3.322044 1.009442 6 7 6 H 0.000000 7 H 1.694297 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 -0.048974 -0.151839 0.001484 2 8 0 -0.239289 -1.336602 0.007378 3 8 0 -1.087848 0.727844 0.022959 4 1 0 -0.797073 1.619080 -0.207466 5 7 0 1.201260 0.436638 -0.070345 6 1 0 1.343154 1.325874 0.385611 7 1 0 1.956033 -0.220324 0.062670 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3350470 10.8493167 5.5752274 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 123.1213111066 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= 7.73D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 0.000004 -0.000738 Ang= -0.09 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) = -245.221271425 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 -0.000682592 0.000291377 0.000690493 2 8 0.000162101 -0.000122156 -0.000272449 3 8 0.000620906 0.000005353 -0.000330006 4 1 -0.000066655 -0.000082977 0.000013985 5 7 -0.000000505 -0.000261986 0.000051407 6 1 0.000070189 0.000052933 -0.000117036 7 1 -0.000103444 0.000117457 -0.000036393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690493 RMS 0.000290119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640347 RMS 0.000196590 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= -8.18D-06 DEPred=-1.18D-05 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 8.0000D-01 1.8826D-01 Trust test= 6.92D-01 RLast= 6.28D-02 DXMaxT set to 4.76D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.05753 R2 0.01455 0.53898 R3 0.00039 0.03436 0.53290 R4 0.01411 -0.01180 -0.00030 0.54165 R5 0.01081 -0.00493 -0.00189 0.00112 0.46718 R6 -0.00801 0.00413 -0.00431 -0.00174 -0.00170 A1 0.01338 -0.02090 -0.01785 0.00393 0.00051 A2 0.01427 -0.04000 -0.00360 -0.00192 -0.00175 A3 -0.02804 0.06138 0.02225 -0.00250 0.00098 A4 0.00968 0.02762 0.02277 0.00331 0.00475 A5 -0.00385 0.01294 0.01409 0.00615 0.00861 A6 -0.00386 -0.00663 0.01744 -0.00571 -0.00149 A7 0.00497 -0.00655 0.00763 0.00364 0.00490 D1 -0.00399 -0.00086 -0.00794 -0.00169 -0.00349 D2 0.00565 0.00092 -0.00538 0.00084 -0.00088 D3 0.01112 0.00110 -0.00763 0.00180 -0.00114 D4 0.00077 -0.00024 0.00376 -0.00223 -0.00059 D5 0.00143 -0.00062 -0.01037 -0.00017 -0.00335 D6 -0.00893 -0.00197 0.00102 -0.00420 -0.00281 R6 A1 A2 A3 A4 R6 0.46855 A1 -0.00272 0.26290 A2 0.00083 0.00760 0.24002 A3 0.00219 -0.02106 0.00111 0.27068 A4 -0.00164 -0.00775 -0.00204 0.00919 0.17228 A5 0.00200 0.00883 0.01800 -0.02641 -0.01389 A6 0.00506 -0.00227 -0.01425 0.01764 -0.00049 A7 0.00142 0.00928 0.00711 -0.01546 -0.00735 D1 -0.00037 0.00039 -0.00134 0.00132 -0.00395 D2 -0.00233 -0.00037 -0.00105 0.00136 0.00302 D3 -0.00397 -0.00045 -0.00201 0.00233 0.00588 D4 0.00115 -0.00155 -0.00494 0.00615 -0.00021 D5 -0.00218 0.00036 -0.00111 0.00117 -0.00061 D6 0.00294 -0.00074 -0.00404 0.00499 -0.00670 A5 A6 A7 D1 D2 A5 0.12525 A6 -0.00822 0.14932 A7 -0.01712 -0.01148 0.14958 D1 0.00364 0.00557 0.00488 0.03050 D2 0.00631 0.00393 0.00554 -0.00903 0.02612 D3 0.00980 0.00549 0.00866 -0.01251 0.00561 D4 0.00137 -0.00138 -0.00067 -0.00781 0.00533 D5 0.00682 0.00707 0.00786 0.00560 -0.00809 D6 -0.00161 0.00020 -0.00148 0.01031 -0.00838 D3 D4 D5 D6 D3 0.03007 D4 0.00669 0.02828 D5 -0.01106 -0.00682 0.02556 D6 -0.01196 -0.00771 0.00731 0.03403 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.02181 0.03082 0.07013 0.12829 Eigenvalues --- 0.15931 0.17170 0.23728 0.27958 0.46612 Eigenvalues --- 0.46879 0.50565 0.54113 0.59453 1.06038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-6.41679444D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66999 0.33001 Iteration 1 RMS(Cart)= 0.00482761 RMS(Int)= 0.00003404 Iteration 2 RMS(Cart)= 0.00002928 RMS(Int)= 0.00001358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26761 -0.00027 0.00039 -0.00054 -0.00015 2.26746 R2 2.57278 0.00064 -0.00047 0.00190 0.00143 2.57421 R3 2.61476 0.00008 -0.00079 -0.00004 -0.00083 2.61393 R4 1.82429 -0.00003 -0.00015 0.00018 0.00003 1.82432 R5 1.90738 0.00008 -0.00031 0.00025 -0.00006 1.90732 R6 1.90757 0.00006 -0.00010 -0.00009 -0.00019 1.90738 A1 2.11396 -0.00010 0.00019 -0.00073 -0.00054 2.11342 A2 2.16938 0.00028 -0.00085 0.00211 0.00126 2.17064 A3 1.99928 -0.00018 0.00065 -0.00132 -0.00066 1.99862 A4 1.94219 -0.00010 -0.00050 0.00050 -0.00000 1.94218 A5 2.06948 -0.00005 0.00359 -0.00094 0.00269 2.07216 A6 1.97357 0.00020 0.00144 0.00267 0.00414 1.97771 A7 1.99186 0.00000 0.00286 0.00032 0.00322 1.99508 D1 -2.89142 -0.00012 -0.00746 -0.00244 -0.00990 -2.90132 D2 0.21554 -0.00002 -0.00771 -0.00048 -0.00820 0.20735 D3 -2.59664 -0.00005 -0.01210 0.00156 -0.01053 -2.60717 D4 -0.19585 0.00014 -0.00075 0.00436 0.00360 -0.19225 D5 0.58084 -0.00014 -0.01186 -0.00040 -0.01225 0.56859 D6 2.98163 0.00005 -0.00052 0.00240 0.00187 2.98351 Item Value Threshold Converged? Maximum Force 0.000640 0.000002 NO RMS Force 0.000197 0.000001 NO Maximum Displacement 0.011043 0.000006 NO RMS Displacement 0.004826 0.000004 NO Predicted change in Energy=-3.218931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009033 -0.023209 -0.038399 2 8 0 -0.017322 -0.048131 1.161202 3 8 0 1.160528 -0.073745 -0.734963 4 1 0 1.027952 0.167683 -1.660226 5 7 0 -1.140534 0.098089 -0.824736 6 1 0 -1.146296 -0.334694 -1.736532 7 1 0 -2.000209 -0.011524 -0.307320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199888 0.000000 3 O 1.362215 2.232360 0.000000 4 H 1.934450 3.016558 0.965388 0.000000 5 N 1.383233 2.286249 2.309215 2.324912 0.000000 6 H 2.067376 3.123069 2.528373 2.232836 1.009310 7 H 2.009288 2.467740 3.190143 3.321480 1.009344 6 7 6 H 0.000000 7 H 1.695952 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 -0.049693 -0.152146 0.001029 2 8 0 -0.249450 -1.335272 0.007606 3 8 0 -1.082563 0.735753 0.022092 4 1 0 -0.783571 1.626339 -0.200247 5 7 0 1.204194 0.427674 -0.069047 6 1 0 1.351377 1.320644 0.377773 7 1 0 1.957094 -0.231668 0.062041 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3286705 10.8524322 5.5730842 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 123.1090723027 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= 7.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 0.000069 0.000024 0.003579 Ang= 0.41 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) = -245.221274762 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.000346432 -0.000023477 0.000275707 2 8 0.000027334 0.000020002 -0.000263453 3 8 0.000283541 0.000017897 -0.000161517 4 1 0.000016734 -0.000014928 0.000080184 5 7 0.000034809 -0.000041485 0.000002920 6 1 -0.000023497 0.000033375 0.000066239 7 1 0.000007511 0.000008616 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346432 RMS 0.000136276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299201 RMS 0.000103579 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 2 3 4 5 6 7 8 9 DE= -3.34D-06 DEPred=-3.22D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 8.0000D-01 6.5891D-02 Trust test= 1.04D+00 RLast= 2.20D-02 DXMaxT set to 4.76D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.02888 R2 0.06146 0.46601 R3 0.00114 0.03328 0.54242 R4 0.01537 -0.00397 0.00149 0.54449 R5 0.01392 -0.00293 0.00353 0.00454 0.47224 R6 -0.00958 0.00329 -0.00162 -0.00191 -0.00076 A1 0.00002 -0.00323 -0.01822 0.00357 0.00066 A2 0.03210 -0.05452 0.00239 0.00538 0.00572 A3 -0.03199 0.05681 0.01651 -0.00937 -0.00676 A4 0.01879 0.02638 0.02344 0.00392 0.00579 A5 -0.00731 0.00682 0.01464 0.00262 0.00483 A6 0.00935 -0.02718 0.01849 -0.00136 0.00073 A7 0.00298 -0.01539 0.00684 0.00327 0.00250 D1 -0.00944 0.00315 -0.00994 -0.00411 -0.00612 D2 0.00592 0.00140 -0.00517 0.00107 -0.00054 D3 0.01250 -0.00221 -0.00749 0.00217 -0.00120 D4 0.00794 -0.00460 0.00625 0.00010 0.00253 D5 -0.00316 0.00011 -0.01223 -0.00226 -0.00614 D6 -0.00773 -0.00228 0.00152 -0.00432 -0.00241 R6 A1 A2 A3 A4 R6 0.46954 A1 -0.00330 0.25711 A2 0.00144 0.01282 0.24715 A3 0.00209 -0.02036 -0.01178 0.28319 A4 -0.00154 -0.00421 -0.00150 0.00538 0.16933 A5 0.00194 0.00663 0.00860 -0.01491 -0.01018 A6 0.00444 0.00139 -0.01618 0.01526 0.00214 A7 0.00011 0.00658 0.00030 -0.00638 -0.00034 D1 -0.00068 -0.00130 -0.00423 0.00617 -0.00375 D2 -0.00226 -0.00023 -0.00043 0.00053 0.00271 D3 -0.00418 -0.00033 -0.00326 0.00323 0.00697 D4 0.00205 0.00151 -0.00132 -0.00070 -0.00289 D5 -0.00280 -0.00159 -0.00536 0.00750 0.00138 D6 0.00343 0.00025 -0.00342 0.00357 -0.00848 A5 A6 A7 D1 D2 A5 0.12977 A6 -0.01565 0.14290 A7 -0.01955 -0.02006 0.14049 D1 0.00659 0.00540 0.00666 0.03167 D2 0.00594 0.00452 0.00560 -0.00932 0.02625 D3 0.00882 0.00375 0.00669 -0.01227 0.00576 D4 -0.00102 0.00014 -0.00040 -0.00923 0.00565 D5 0.00907 0.00478 0.00749 0.00713 -0.00834 D6 -0.00077 0.00117 0.00040 0.01016 -0.00846 D3 D4 D5 D6 D3 0.02972 D4 0.00688 0.02949 D5 -0.01127 -0.00821 0.02698 D6 -0.01164 -0.00807 0.00757 0.03361 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00674 0.02164 0.02975 0.07248 0.13626 Eigenvalues --- 0.15845 0.17072 0.23074 0.28363 0.46514 Eigenvalues --- 0.46985 0.48170 0.54548 0.56583 1.03936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-4.01097440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09484 -0.07146 -0.02339 Iteration 1 RMS(Cart)= 0.00038634 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26746 -0.00026 -0.00004 -0.00024 -0.00028 2.26718 R2 2.57421 0.00030 0.00017 0.00050 0.00067 2.57489 R3 2.61393 -0.00005 -0.00002 -0.00018 -0.00020 2.61373 R4 1.82432 -0.00008 0.00001 -0.00014 -0.00013 1.82419 R5 1.90732 -0.00007 0.00002 -0.00017 -0.00015 1.90717 R6 1.90738 -0.00001 -0.00001 -0.00004 -0.00005 1.90734 A1 2.11342 -0.00009 -0.00006 -0.00030 -0.00036 2.11306 A2 2.17064 -0.00004 0.00018 -0.00011 0.00007 2.17070 A3 1.99862 0.00013 -0.00011 0.00040 0.00029 1.99891 A4 1.94218 0.00001 0.00004 0.00003 0.00007 1.94225 A5 2.07216 0.00003 0.00000 0.00038 0.00037 2.07253 A6 1.97771 -0.00001 0.00029 -0.00018 0.00011 1.97782 A7 1.99508 -0.00001 0.00010 0.00003 0.00012 1.99521 D1 -2.90132 0.00002 -0.00041 0.00029 -0.00012 -2.90144 D2 0.20735 -0.00001 -0.00023 -0.00007 -0.00030 0.20705 D3 -2.60717 -0.00001 -0.00014 -0.00021 -0.00035 -2.60751 D4 -0.19225 -0.00000 0.00039 0.00008 0.00048 -0.19177 D5 0.56859 0.00002 -0.00032 0.00016 -0.00016 0.56843 D6 2.98351 0.00002 0.00021 0.00045 0.00067 2.98417 Item Value Threshold Converged? Maximum Force 0.000299 0.000002 NO RMS Force 0.000104 0.000001 NO Maximum Displacement 0.000975 0.000006 NO RMS Displacement 0.000386 0.000004 NO Predicted change in Energy=-2.005266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009196 -0.023283 -0.038452 2 8 0 -0.017321 -0.048119 1.161003 3 8 0 1.160848 -0.073543 -0.734922 4 1 0 1.028468 0.167632 -1.660207 5 7 0 -1.140677 0.097813 -0.824660 6 1 0 -1.146685 -0.334621 -1.736533 7 1 0 -2.000349 -0.011410 -0.307204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199739 0.000000 3 O 1.362571 2.232321 0.000000 4 H 1.934757 3.016529 0.965320 0.000000 5 N 1.383126 2.286063 2.309639 2.325554 0.000000 6 H 2.067436 3.123021 2.529050 2.233691 1.009231 7 H 2.009243 2.467667 3.190606 3.322108 1.009319 6 7 6 H 0.000000 7 H 1.695933 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 -0.049172 -0.152264 0.001098 2 8 0 -0.246417 -1.335661 0.007599 3 8 0 -1.084502 0.733315 0.022041 4 1 0 -0.787735 1.624625 -0.200082 5 7 0 1.203356 0.430233 -0.068963 6 1 0 1.348880 1.323560 0.377509 7 1 0 1.957751 -0.227462 0.061608 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3313490 10.8484757 5.5726301 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 123.1063372069 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= 7.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000001 -0.000007 -0.001123 Ang= 0.13 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) = -245.221275004 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 -0.000108158 -0.000007289 0.000055743 2 8 -0.000000956 0.000010482 -0.000042235 3 8 0.000081703 -0.000005838 -0.000045045 4 1 -0.000005568 0.000003671 0.000013034 5 7 0.000041362 -0.000009800 -0.000004888 6 1 -0.000006370 0.000010105 0.000010521 7 1 -0.000002013 -0.000001330 0.000012871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108158 RMS 0.000036490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081737 RMS 0.000024529 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 2 3 4 5 6 7 8 9 10 DE= -2.42D-07 DEPred=-2.01D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.39D-03 DXMaxT set to 4.76D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.01111 R2 0.10607 0.39086 R3 -0.02796 0.06065 0.54791 R4 0.01104 0.00785 -0.00489 0.54383 R5 0.00540 0.00970 0.00140 0.00284 0.47118 R6 -0.00515 -0.00325 0.00041 -0.00054 0.00117 A1 0.00171 0.00514 -0.03006 0.00340 -0.00156 A2 0.02643 -0.04667 0.00300 0.00359 0.00476 A3 -0.02852 0.04153 0.02720 -0.00757 -0.00381 A4 0.00832 0.03642 0.02850 0.00276 0.00568 A5 0.00165 -0.00223 0.01734 0.00499 0.00733 A6 -0.00474 -0.01114 0.01573 -0.00537 -0.00314 A7 0.00434 -0.01074 0.00062 0.00279 0.00073 D1 -0.00278 -0.00392 -0.00956 -0.00232 -0.00478 D2 0.00607 0.00098 -0.00526 0.00121 -0.00044 D3 0.00887 0.00281 -0.00886 0.00113 -0.00225 D4 0.00404 -0.00354 0.00930 -0.00081 0.00262 D5 -0.00099 -0.00118 -0.01277 -0.00174 -0.00596 D6 -0.00582 -0.00753 0.00538 -0.00368 -0.00109 R6 A1 A2 A3 A4 R6 0.47105 A1 -0.00108 0.26206 A2 0.00178 0.01047 0.24654 A3 -0.00058 -0.02304 -0.00875 0.28282 A4 -0.00278 -0.01164 -0.00075 0.01185 0.17766 A5 0.00189 0.00934 0.01014 -0.01938 -0.01047 A6 0.00290 -0.00427 -0.01679 0.02141 0.00305 A7 -0.00051 0.00852 0.00010 -0.00828 -0.00425 D1 -0.00067 0.00126 -0.00364 0.00314 -0.00449 D2 -0.00202 -0.00010 -0.00071 0.00057 0.00270 D3 -0.00435 -0.00155 -0.00356 0.00454 0.00677 D4 0.00234 -0.00059 -0.00158 0.00164 -0.00125 D5 -0.00328 -0.00084 -0.00476 0.00616 0.00097 D6 0.00342 0.00012 -0.00278 0.00326 -0.00705 A5 A6 A7 D1 D2 A5 0.12518 A6 -0.01812 0.14332 A7 -0.02354 -0.02342 0.13764 D1 0.00557 0.00526 0.00698 0.03136 D2 0.00590 0.00410 0.00516 -0.00926 0.02637 D3 0.00773 0.00270 0.00483 -0.01216 0.00569 D4 0.00038 0.00152 -0.00006 -0.00942 0.00581 D5 0.00712 0.00414 0.00630 0.00683 -0.00850 D6 -0.00022 0.00296 0.00141 0.00958 -0.00838 D3 D4 D5 D6 D3 0.02904 D4 0.00748 0.02981 D5 -0.01175 -0.00790 0.02639 D6 -0.01083 -0.00804 0.00776 0.03302 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00676 0.02223 0.02968 0.07218 0.13796 Eigenvalues --- 0.16026 0.17261 0.22464 0.29018 0.38577 Eigenvalues --- 0.47029 0.47273 0.54411 0.58346 1.03153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-3.09445468D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30575 -0.33827 0.02347 0.00906 Iteration 1 RMS(Cart)= 0.00009681 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26718 -0.00004 -0.00007 0.00000 -0.00007 2.26711 R2 2.57489 0.00008 0.00015 0.00012 0.00026 2.57515 R3 2.61373 -0.00004 -0.00006 -0.00005 -0.00011 2.61362 R4 1.82419 -0.00001 -0.00004 0.00002 -0.00002 1.82417 R5 1.90717 -0.00001 -0.00005 0.00002 -0.00003 1.90714 R6 1.90734 0.00001 -0.00001 0.00003 0.00002 1.90735 A1 2.11306 -0.00000 -0.00009 0.00005 -0.00004 2.11302 A2 2.17070 -0.00001 -0.00004 0.00006 0.00002 2.17072 A3 1.99891 0.00001 0.00013 -0.00011 0.00002 1.99893 A4 1.94225 -0.00002 0.00001 -0.00011 -0.00010 1.94215 A5 2.07253 0.00002 0.00013 0.00002 0.00015 2.07268 A6 1.97782 -0.00002 -0.00006 -0.00002 -0.00008 1.97774 A7 1.99521 0.00000 0.00001 0.00004 0.00005 1.99526 D1 -2.90144 0.00001 0.00008 0.00012 0.00020 -2.90124 D2 0.20705 0.00000 -0.00004 0.00015 0.00012 0.20717 D3 -2.60751 -0.00000 -0.00010 -0.00007 -0.00017 -2.60768 D4 -0.19177 -0.00000 0.00001 -0.00000 0.00001 -0.19177 D5 0.56843 0.00000 0.00002 -0.00010 -0.00007 0.56836 D6 2.98417 0.00000 0.00013 -0.00003 0.00010 2.98427 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.851211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009252 -0.023324 -0.038455 2 8 0 -0.017376 -0.048057 1.160965 3 8 0 1.160944 -0.073586 -0.734943 4 1 0 1.028527 0.167685 -1.660185 5 7 0 -1.140670 0.097745 -0.824660 6 1 0 -1.146766 -0.334588 -1.736560 7 1 0 -2.000321 -0.011405 -0.307137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199703 0.000000 3 O 1.362710 2.232388 0.000000 4 H 1.934807 3.016512 0.965308 0.000000 5 N 1.383070 2.285991 2.309724 2.325598 0.000000 6 H 2.067458 3.123023 2.529206 2.233832 1.009213 7 H 2.009151 2.467537 3.190686 3.322157 1.009328 6 7 6 H 0.000000 7 H 1.695953 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 -0.048977 -0.152330 0.001133 2 8 0 -0.245116 -1.335873 0.007578 3 8 0 -1.085274 0.732334 0.022053 4 1 0 -0.789303 1.623862 -0.200205 5 7 0 1.202945 0.431333 -0.068943 6 1 0 1.347742 1.324824 0.377395 7 1 0 1.957923 -0.225720 0.061568 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3315588 10.8477949 5.5724928 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 123.1052173722 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= 7.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000471 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) = -245.221275023 A.U. after 6 cycles NFock= 6 Conv=0.41D-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 -0.000010389 0.000002419 -0.000009689 2 8 -0.000000827 0.000002330 0.000005571 3 8 0.000005057 -0.000007611 0.000000175 4 1 -0.000003146 0.000004723 -0.000000632 5 7 0.000009834 -0.000004804 0.000003072 6 1 -0.000000351 0.000002614 -0.000000306 7 1 -0.000000178 0.000000329 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010389 RMS 0.000004883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010476 RMS 0.000003565 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 2 3 4 5 6 7 8 9 10 11 DE= -1.96D-08 DEPred=-1.85D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.78D-04 DXMaxT set to 4.76D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.03457 R2 0.08489 0.39806 R3 -0.03435 0.07988 0.53380 R4 0.02156 -0.00038 -0.00685 0.54806 R5 0.01047 0.00806 -0.00114 0.00517 0.47277 R6 -0.00739 -0.00526 0.00622 -0.00072 0.00273 A1 0.00489 -0.00068 -0.02726 0.00576 0.00035 A2 0.03192 -0.04810 0.00079 0.00505 0.00564 A3 -0.03694 0.04870 0.02613 -0.01133 -0.00669 A4 0.00811 0.05053 0.01576 0.00255 0.00319 A5 0.00192 -0.00604 0.02389 0.00476 0.00867 A6 -0.00042 -0.01035 0.00589 -0.00502 -0.00525 A7 0.00592 -0.01302 0.00067 0.00298 0.00046 D1 -0.00075 -0.01054 -0.00414 -0.00166 -0.00339 D2 0.01201 -0.00797 -0.00302 0.00299 0.00114 D3 0.00908 0.00510 -0.01230 0.00107 -0.00300 D4 0.00543 -0.00433 0.00824 -0.00058 0.00283 D5 -0.00457 0.00319 -0.01295 -0.00293 -0.00689 D6 -0.00823 -0.00624 0.00759 -0.00459 -0.00106 R6 A1 A2 A3 A4 R6 0.47172 A1 -0.00244 0.26052 A2 0.00285 0.01295 0.24652 A3 -0.00034 -0.02378 -0.01123 0.28582 A4 -0.00058 -0.00842 -0.00320 0.01086 0.17145 A5 0.00138 0.00859 0.01089 -0.01948 -0.00716 A6 0.00357 -0.00065 -0.01923 0.02002 -0.00351 A7 -0.00180 0.00840 0.00021 -0.00832 -0.00337 D1 -0.00175 0.00046 -0.00258 0.00303 -0.00126 D2 -0.00242 0.00117 -0.00006 -0.00139 0.00325 D3 -0.00399 -0.00067 -0.00420 0.00415 0.00477 D4 0.00336 0.00067 -0.00206 0.00077 -0.00332 D5 -0.00358 -0.00196 -0.00502 0.00760 0.00165 D6 0.00377 -0.00062 -0.00289 0.00422 -0.00643 A5 A6 A7 D1 D2 A5 0.12193 A6 -0.01881 0.13893 A7 -0.02677 -0.02428 0.13501 D1 0.00380 0.00755 0.00642 0.02993 D2 0.00466 0.00515 0.00493 -0.00974 0.02679 D3 0.00767 0.00092 0.00427 -0.01143 0.00604 D4 0.00149 0.00080 0.00064 -0.00882 0.00626 D5 0.00657 0.00350 0.00545 0.00663 -0.00911 D6 0.00038 0.00338 0.00182 0.00924 -0.00889 D3 D4 D5 D6 D3 0.02841 D4 0.00742 0.02961 D5 -0.01203 -0.00789 0.02657 D6 -0.01055 -0.00817 0.00823 0.03309 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00676 0.02119 0.02858 0.07224 0.13746 Eigenvalues --- 0.15823 0.16159 0.22564 0.28599 0.38889 Eigenvalues --- 0.47003 0.47556 0.54643 0.58824 1.05104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.00895453D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.76337962D-03 Quartic linear search produced a step of 0.14317. Iteration 1 RMS(Cart)= 0.00005531 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26711 0.00001 -0.00001 0.00001 -0.00000 2.26711 R2 2.57515 0.00000 0.00004 -0.00001 0.00003 2.57518 R3 2.61362 -0.00001 -0.00002 -0.00001 -0.00003 2.61360 R4 1.82417 0.00000 -0.00000 0.00001 0.00000 1.82417 R5 1.90714 -0.00000 -0.00000 0.00000 -0.00000 1.90713 R6 1.90735 0.00000 0.00000 0.00000 0.00000 1.90736 A1 2.11302 0.00000 -0.00001 0.00000 -0.00000 2.11302 A2 2.17072 -0.00000 0.00000 -0.00000 0.00000 2.17072 A3 1.99893 -0.00000 0.00000 -0.00000 -0.00000 1.99893 A4 1.94215 -0.00001 -0.00001 -0.00003 -0.00005 1.94210 A5 2.07268 0.00000 0.00002 0.00002 0.00004 2.07272 A6 1.97774 -0.00000 -0.00001 -0.00000 -0.00001 1.97773 A7 1.99526 0.00000 0.00001 0.00001 0.00002 1.99527 D1 -2.90124 0.00000 0.00003 0.00019 0.00022 -2.90102 D2 0.20717 0.00000 0.00002 0.00020 0.00022 0.20739 D3 -2.60768 -0.00000 -0.00002 -0.00005 -0.00007 -2.60775 D4 -0.19177 -0.00000 0.00000 -0.00001 -0.00001 -0.19177 D5 0.56836 -0.00000 -0.00001 -0.00006 -0.00007 0.56828 D6 2.98427 -0.00000 0.00001 -0.00003 -0.00001 2.98426 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.003684D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009258 -0.023338 -0.038461 2 8 0 -0.017380 -0.048015 1.160961 3 8 0 1.160950 -0.073665 -0.734956 4 1 0 1.028528 0.167760 -1.660159 5 7 0 -1.140662 0.097718 -0.824663 6 1 0 -1.146780 -0.334592 -1.736572 7 1 0 -2.000311 -0.011398 -0.307125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199703 0.000000 3 O 1.362727 2.232402 0.000000 4 H 1.934793 3.016488 0.965309 0.000000 5 N 1.383056 2.285979 2.309727 2.325584 0.000000 6 H 2.067467 3.123038 2.529217 2.233867 1.009211 7 H 2.009133 2.467515 3.190687 3.322147 1.009331 6 7 6 H 0.000000 7 H 1.695962 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 -0.048954 -0.152336 0.001137 2 8 0 -0.244968 -1.335900 0.007566 3 8 0 -1.085357 0.732228 0.022077 4 1 0 -0.789473 1.623741 -0.200363 5 7 0 1.202893 0.431456 -0.068932 6 1 0 1.347615 1.324984 0.377354 7 1 0 1.957935 -0.225527 0.061577 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3315381 10.8477862 5.5724889 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 123.1051365589 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= 7.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000053 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) = -245.221275025 A.U. after 5 cycles NFock= 5 Conv=0.38D-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 0.000003674 0.000002329 -0.000009215 2 8 -0.000001198 0.000000093 0.000005673 3 8 -0.000005321 -0.000003936 0.000002029 4 1 -0.000000227 0.000002300 -0.000001292 5 7 0.000001610 -0.000003269 0.000004071 6 1 0.000001114 0.000001038 -0.000000282 7 1 0.000000349 0.000001444 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009215 RMS 0.000003294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005688 RMS 0.000002441 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 2 3 4 5 6 7 8 9 10 11 12 DE= -1.48D-09 DEPred=-1.00D-09 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.35D-04 DXMaxT set to 4.76D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.02393 R2 0.07670 0.43356 R3 -0.01442 0.06091 0.52161 R4 0.01823 -0.00115 0.00013 0.54790 R5 0.01087 0.00633 0.00079 0.00615 0.47390 R6 -0.01410 0.00550 0.00511 -0.00247 0.00235 A1 -0.00023 -0.00581 -0.01695 0.00297 0.00001 A2 0.03345 -0.04958 0.00298 0.00622 0.00688 A3 -0.03320 0.05437 0.01433 -0.00969 -0.00748 A4 0.02887 0.02786 0.01097 0.01014 0.00579 A5 -0.00716 0.00751 0.02731 0.00175 0.00861 A6 0.01047 -0.03805 0.01679 -0.00210 -0.00253 A7 0.00376 -0.01847 0.00958 0.00105 0.00067 D1 -0.00766 -0.00739 0.00462 -0.00428 -0.00287 D2 0.00656 -0.00977 0.00756 0.00135 0.00237 D3 0.01216 0.00166 -0.01441 0.00209 -0.00312 D4 0.00766 -0.01031 0.01098 0.00047 0.00401 D5 -0.00295 0.00534 -0.01751 -0.00282 -0.00777 D6 -0.00746 -0.00663 0.00787 -0.00444 -0.00064 R6 A1 A2 A3 A4 R6 0.47520 A1 -0.00500 0.25917 A2 0.00222 0.01218 0.24793 A3 0.00262 -0.02160 -0.01176 0.28396 A4 -0.00557 -0.00020 -0.00066 0.00071 0.17781 A5 0.00496 0.00425 0.01022 -0.01501 -0.01029 A6 -0.00247 0.00377 -0.01739 0.01390 0.00934 A7 -0.00357 0.00766 -0.00028 -0.00732 0.00245 D1 -0.00099 -0.00282 -0.00273 0.00618 0.00177 D2 -0.00307 -0.00197 0.00071 0.00067 0.00946 D3 -0.00496 0.00076 -0.00414 0.00271 0.00506 D4 0.00253 0.00131 -0.00113 -0.00077 -0.00072 D5 -0.00304 -0.00072 -0.00581 0.00723 -0.00168 D6 0.00445 -0.00017 -0.00280 0.00374 -0.00746 A5 A6 A7 D1 D2 A5 0.12250 A6 -0.03016 0.15008 A7 -0.03320 -0.02543 0.13047 D1 0.00141 0.00361 0.00232 0.02585 D2 0.00063 0.00503 0.00105 -0.01422 0.02317 D3 0.00698 0.00301 0.00505 -0.01049 0.00749 D4 0.00030 0.00452 0.00126 -0.00926 0.00712 D5 0.00784 0.00158 0.00611 0.00821 -0.00836 D6 0.00116 0.00309 0.00233 0.00944 -0.00873 D3 D4 D5 D6 D3 0.02820 D4 0.00805 0.03082 D5 -0.01286 -0.00863 0.02654 D6 -0.01053 -0.00834 0.00830 0.03297 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00652 0.01111 0.02714 0.07351 0.14003 Eigenvalues --- 0.15992 0.18304 0.23547 0.28456 0.42702 Eigenvalues --- 0.47158 0.47717 0.54832 0.56502 1.03869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-3.45024166D-10. 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= 6.51730841D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00019236 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26711 0.00001 -0.00000 0.00000 0.00000 2.26711 R2 2.57518 -0.00001 0.00006 -0.00003 0.00004 2.57522 R3 2.61360 -0.00000 -0.00005 0.00001 -0.00004 2.61356 R4 1.82417 0.00000 0.00000 0.00000 0.00001 1.82418 R5 1.90713 -0.00000 -0.00001 0.00000 -0.00000 1.90713 R6 1.90736 -0.00000 0.00001 -0.00001 0.00000 1.90736 A1 2.11302 0.00000 -0.00000 0.00002 0.00002 2.11303 A2 2.17072 -0.00000 0.00000 0.00000 0.00001 2.17073 A3 1.99893 -0.00000 -0.00000 -0.00002 -0.00002 1.99890 A4 1.94210 -0.00000 -0.00010 0.00003 -0.00006 1.94204 A5 2.07272 -0.00000 0.00008 -0.00005 0.00002 2.07274 A6 1.97773 0.00000 -0.00002 0.00004 0.00001 1.97774 A7 1.99527 0.00000 0.00004 -0.00000 0.00003 1.99531 D1 -2.90102 0.00000 0.00043 0.00030 0.00073 -2.90029 D2 0.20739 0.00000 0.00044 0.00034 0.00078 0.20816 D3 -2.60775 -0.00000 -0.00014 0.00007 -0.00006 -2.60781 D4 -0.19177 0.00000 -0.00001 0.00005 0.00004 -0.19174 D5 0.56828 -0.00000 -0.00015 0.00003 -0.00011 0.56817 D6 2.98426 0.00000 -0.00002 0.00001 -0.00002 2.98424 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000555 0.000006 NO RMS Displacement 0.000192 0.000004 NO Predicted change in Energy=-2.394883D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009266 -0.023383 -0.038475 2 8 0 -0.017373 -0.047928 1.160951 3 8 0 1.160930 -0.073924 -0.735014 4 1 0 1.028560 0.168054 -1.660084 5 7 0 -1.140651 0.097658 -0.824672 6 1 0 -1.146802 -0.334698 -1.736558 7 1 0 -2.000313 -0.011310 -0.307122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199704 0.000000 3 O 1.362747 2.232433 0.000000 4 H 1.934773 3.016432 0.965313 0.000000 5 N 1.383036 2.285967 2.309708 2.325585 0.000000 6 H 2.067460 3.123044 2.529173 2.234012 1.009210 7 H 2.009126 2.467514 3.190684 3.322161 1.009332 6 7 6 H 0.000000 7 H 1.695980 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 -0.048924 -0.152349 0.001138 2 8 0 -0.244759 -1.335945 0.007535 3 8 0 -1.085459 0.732090 0.022154 4 1 0 -0.789761 1.623513 -0.200910 5 7 0 1.202813 0.431635 -0.068906 6 1 0 1.347394 1.325199 0.377350 7 1 0 1.957970 -0.225227 0.061558 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3313600 10.8479125 5.5725052 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 123.1050673667 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= 7.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000076 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) = -245.221275023 A.U. after 5 cycles NFock= 5 Conv=0.98D-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 0.000014982 0.000000678 -0.000005340 2 8 -0.000000029 -0.000004220 0.000001921 3 8 -0.000011918 0.000005828 0.000004727 4 1 0.000001361 -0.000004761 -0.000001044 5 7 -0.000007908 0.000000374 0.000002266 6 1 0.000002170 -0.000000871 0.000000739 7 1 0.000001342 0.000002973 -0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014982 RMS 0.000005319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011069 RMS 0.000003653 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= 1.95D-09 DEPred=-2.39D-09 R=-8.16D-01 Trust test=-8.16D-01 RLast= 1.08D-03 DXMaxT set to 2.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00889 R2 0.10600 0.41057 R3 -0.02134 0.05146 0.53440 R4 0.01204 0.01302 -0.00367 0.54574 R5 0.00663 0.01321 0.00129 0.00435 0.47355 R6 -0.00879 0.00333 0.00408 -0.00012 0.00461 A1 -0.00557 0.00560 -0.01954 0.00065 -0.00137 A2 0.03107 -0.04598 0.00472 0.00456 0.00643 A3 -0.02614 0.04001 0.01509 -0.00594 -0.00583 A4 0.01473 0.03687 0.01385 0.00513 0.00182 A5 -0.00130 0.00724 0.02546 0.00432 0.01048 A6 -0.00619 -0.02941 0.02087 -0.00865 -0.00708 A7 0.00133 -0.01625 0.01049 -0.00038 -0.00024 D1 -0.00694 -0.00304 0.00279 -0.00329 -0.00218 D2 0.00187 -0.00123 0.00639 0.00009 0.00167 D3 0.01028 0.00217 -0.01414 0.00107 -0.00391 D4 0.00186 -0.00707 0.01276 -0.00180 0.00280 D5 0.00118 0.00069 -0.01763 -0.00137 -0.00698 D6 -0.00725 -0.00855 0.00928 -0.00425 -0.00027 R6 A1 A2 A3 A4 R6 0.47766 A1 -0.00241 0.25774 A2 0.00300 0.01106 0.24743 A3 -0.00079 -0.01925 -0.01017 0.28024 A4 -0.00880 -0.00620 -0.00235 0.00844 0.18439 A5 0.00643 0.00666 0.01068 -0.01793 -0.01153 A6 -0.00481 -0.00287 -0.01987 0.02281 0.01336 A7 -0.00395 0.00662 -0.00085 -0.00585 0.00262 D1 0.00059 -0.00269 -0.00298 0.00626 0.00082 D2 -0.00124 -0.00377 -0.00062 0.00355 0.00766 D3 -0.00539 0.00013 -0.00452 0.00362 0.00493 D4 0.00250 -0.00071 -0.00204 0.00208 -0.00032 D5 -0.00381 0.00075 -0.00496 0.00504 -0.00072 D6 0.00408 -0.00009 -0.00248 0.00350 -0.00597 A5 A6 A7 D1 D2 A5 0.12213 A6 -0.03342 0.15085 A7 -0.03562 -0.02820 0.12767 D1 0.00226 0.00015 0.00033 0.02549 D2 0.00172 0.00034 -0.00155 -0.01502 0.02113 D3 0.00639 0.00293 0.00483 -0.01065 0.00720 D4 0.00060 0.00527 0.00130 -0.00962 0.00635 D5 0.00688 0.00294 0.00657 0.00843 -0.00740 D6 0.00109 0.00528 0.00304 0.00946 -0.00825 D3 D4 D5 D6 D3 0.02811 D4 0.00808 0.03093 D5 -0.01279 -0.00814 0.02584 D6 -0.01034 -0.00777 0.00801 0.03305 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00625 0.00942 0.02816 0.07298 0.14013 Eigenvalues --- 0.16057 0.18860 0.23055 0.29127 0.40601 Eigenvalues --- 0.47096 0.48158 0.54700 0.56200 1.03026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-1.21925662D-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=T Rises=F RFO-DIIS coefs: 0.35843 0.64157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012601 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26711 0.00000 -0.00000 0.00001 0.00000 2.26712 R2 2.57522 -0.00001 -0.00002 -0.00002 -0.00004 2.57518 R3 2.61356 0.00000 0.00002 -0.00000 0.00002 2.61358 R4 1.82418 -0.00000 -0.00000 0.00000 -0.00000 1.82418 R5 1.90713 -0.00000 0.00000 -0.00000 0.00000 1.90713 R6 1.90736 -0.00000 -0.00000 -0.00000 -0.00001 1.90736 A1 2.11303 0.00000 -0.00001 0.00001 -0.00000 2.11303 A2 2.17073 0.00000 -0.00000 -0.00000 -0.00001 2.17072 A3 1.99890 -0.00000 0.00002 -0.00001 0.00001 1.99891 A4 1.94204 0.00000 0.00004 0.00001 0.00005 1.94209 A5 2.07274 -0.00000 -0.00001 -0.00000 -0.00002 2.07272 A6 1.97774 0.00000 -0.00001 0.00002 0.00001 1.97775 A7 1.99531 0.00000 -0.00002 0.00001 -0.00001 1.99530 D1 -2.90029 -0.00000 -0.00047 -0.00001 -0.00048 -2.90077 D2 0.20816 -0.00000 -0.00050 0.00000 -0.00050 0.20767 D3 -2.60781 0.00000 0.00004 -0.00001 0.00003 -2.60779 D4 -0.19174 0.00000 -0.00002 0.00003 0.00000 -0.19173 D5 0.56817 -0.00000 0.00007 -0.00003 0.00004 0.56821 D6 2.98424 0.00000 0.00001 0.00001 0.00002 2.98426 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-2.203948D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009257 -0.023352 -0.038462 2 8 0 -0.017374 -0.047986 1.160963 3 8 0 1.160933 -0.073755 -0.734979 4 1 0 1.028527 0.167862 -1.660137 5 7 0 -1.140655 0.097687 -0.824660 6 1 0 -1.146772 -0.334626 -1.736567 7 1 0 -2.000317 -0.011360 -0.307132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199706 0.000000 3 O 1.362726 2.232413 0.000000 4 H 1.934784 3.016473 0.965312 0.000000 5 N 1.383047 2.285975 2.309706 2.325575 0.000000 6 H 2.067460 3.123041 2.529177 2.233890 1.009211 7 H 2.009141 2.467531 3.190682 3.322144 1.009329 6 7 6 H 0.000000 7 H 1.695973 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 -0.048953 -0.152339 0.001134 2 8 0 -0.244952 -1.335909 0.007556 3 8 0 -1.085354 0.732226 0.022104 4 1 0 -0.789498 1.623697 -0.200555 5 7 0 1.202878 0.431469 -0.068918 6 1 0 1.347575 1.325012 0.377344 7 1 0 1.957946 -0.225489 0.061558 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3314247 10.8479516 5.5725123 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 123.1052766388 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= 7.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000000 0.000070 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) = -245.221275025 A.U. after 5 cycles NFock= 5 Conv=0.65D-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 0.000001713 0.000000210 -0.000002115 2 8 0.000000292 -0.000000592 0.000000405 3 8 -0.000001787 -0.000000170 0.000000489 4 1 0.000000286 -0.000000408 0.000000444 5 7 -0.000001173 -0.000000803 0.000001055 6 1 0.000000336 0.000000500 0.000000347 7 1 0.000000332 0.000001263 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001826 RMS 0.000000620 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.62D-09 DEPred=-2.20D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.94D-04 DXMaxT set to 2.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.03323 R2 0.10281 0.37806 R3 -0.02534 0.06155 0.53010 R4 0.02715 0.00465 -0.00626 0.55227 R5 0.01758 0.00705 0.00061 0.00859 0.47732 R6 -0.00175 -0.01057 0.00817 0.00162 0.00698 A1 0.00177 0.00243 -0.02051 0.00564 0.00182 A2 0.03524 -0.04358 0.00446 0.00646 0.00852 A3 -0.03799 0.04152 0.01600 -0.01291 -0.01122 A4 0.01382 0.04811 0.00493 0.00302 -0.00143 A5 0.00165 -0.00086 0.02795 0.00340 0.01039 A6 -0.02208 -0.00047 0.01490 -0.01272 -0.01067 A7 -0.00806 -0.00185 0.00885 -0.00276 -0.00219 D1 -0.00781 -0.00374 0.00279 -0.00440 -0.00299 D2 0.00251 0.00104 0.00440 0.00013 0.00163 D3 0.00957 0.00421 -0.01472 0.00097 -0.00406 D4 0.00040 -0.00262 0.01251 -0.00195 0.00305 D5 -0.00165 0.00041 -0.01601 -0.00278 -0.00794 D6 -0.01082 -0.00642 0.01122 -0.00570 -0.00082 R6 A1 A2 A3 A4 R6 0.47660 A1 -0.00101 0.26130 A2 0.00538 0.01193 0.24865 A3 -0.00446 -0.02372 -0.01235 0.28697 A4 -0.00687 -0.00437 -0.00595 0.00998 0.17577 A5 0.00442 0.00651 0.01156 -0.01854 -0.01018 A6 0.00041 -0.00565 -0.02479 0.03004 0.00583 A7 -0.00273 0.00396 -0.00271 -0.00146 0.00233 D1 -0.00039 -0.00357 -0.00317 0.00745 0.00186 D2 -0.00018 -0.00361 -0.00095 0.00359 0.00522 D3 -0.00485 0.00014 -0.00490 0.00388 0.00390 D4 0.00474 -0.00020 -0.00284 0.00219 -0.00371 D5 -0.00528 -0.00063 -0.00511 0.00671 0.00182 D6 0.00431 -0.00096 -0.00306 0.00501 -0.00578 A5 A6 A7 D1 D2 A5 0.11993 A6 -0.02929 0.13609 A7 -0.03441 -0.03346 0.12487 D1 0.00207 0.00234 0.00139 0.02564 D2 0.00241 -0.00197 -0.00219 -0.01491 0.02074 D3 0.00643 0.00104 0.00390 -0.01050 0.00708 D4 0.00203 0.00109 0.00019 -0.00929 0.00585 D5 0.00619 0.00553 0.00733 0.00871 -0.00703 D6 0.00179 0.00558 0.00362 0.00991 -0.00826 D3 D4 D5 D6 D3 0.02786 D4 0.00773 0.02980 D5 -0.01277 -0.00770 0.02582 D6 -0.01042 -0.00811 0.00842 0.03321 ITU= 0 -1 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00634 0.00919 0.02675 0.07286 0.13815 Eigenvalues --- 0.15944 0.16912 0.22637 0.28914 0.38578 Eigenvalues --- 0.47069 0.48623 0.54936 0.56464 1.05559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.92277311D-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. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.98453 0.01547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000646 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 2.26712 0.00000 -0.00000 0.00000 0.00000 2.26712 R2 2.57518 -0.00000 0.00000 -0.00001 -0.00000 2.57517 R3 2.61358 -0.00000 -0.00000 -0.00000 -0.00000 2.61358 R4 1.82418 -0.00000 0.00000 -0.00000 -0.00000 1.82418 R5 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 R6 1.90736 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A1 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A2 2.17072 0.00000 0.00000 0.00000 0.00000 2.17073 A3 1.99891 0.00000 -0.00000 0.00000 0.00000 1.99891 A4 1.94209 0.00000 -0.00000 0.00000 0.00000 1.94209 A5 2.07272 -0.00000 0.00000 -0.00000 -0.00000 2.07272 A6 1.97775 0.00000 -0.00000 0.00001 0.00001 1.97777 A7 1.99530 0.00000 0.00000 0.00001 0.00001 1.99530 D1 -2.90077 -0.00000 0.00001 -0.00000 0.00001 -2.90076 D2 0.20767 0.00000 0.00001 0.00000 0.00001 0.20768 D3 -2.60779 -0.00000 -0.00000 -0.00000 -0.00000 -2.60779 D4 -0.19173 0.00000 -0.00000 0.00002 0.00002 -0.19171 D5 0.56821 -0.00000 -0.00000 -0.00001 -0.00001 0.56820 D6 2.98426 0.00000 -0.00000 0.00002 0.00002 2.98428 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.342907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009256 -0.023354 -0.038462 2 8 0 -0.017370 -0.047988 1.160964 3 8 0 1.160931 -0.073756 -0.734980 4 1 0 1.028528 0.167867 -1.660136 5 7 0 -1.140655 0.097680 -0.824658 6 1 0 -1.146770 -0.334630 -1.736566 7 1 0 -2.000322 -0.011351 -0.307136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199707 0.000000 3 O 1.362723 2.232411 0.000000 4 H 1.934783 3.016472 0.965312 0.000000 5 N 1.383046 2.285976 2.309704 2.325576 0.000000 6 H 2.067459 3.123042 2.529172 2.233890 1.009210 7 H 2.009147 2.467541 3.190684 3.322147 1.009328 6 7 6 H 0.000000 7 H 1.695975 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 -0.048957 -0.152337 0.001133 2 8 0 -0.244985 -1.335903 0.007557 3 8 0 -1.085335 0.732250 0.022104 4 1 0 -0.789463 1.623714 -0.200561 5 7 0 1.202887 0.431440 -0.068915 6 1 0 1.347603 1.324982 0.377343 7 1 0 1.957947 -0.225529 0.061544 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3314302 10.8479673 5.5725172 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 123.1053305530 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= 7.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000012 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) = -245.221275026 A.U. after 3 cycles NFock= 3 Conv=0.45D-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 0.000000168 -0.000000161 -0.000000637 2 8 0.000000007 -0.000000328 -0.000000095 3 8 -0.000000201 -0.000000262 -0.000000149 4 1 0.000000026 -0.000000387 0.000000300 5 7 -0.000000120 -0.000000147 0.000000257 6 1 -0.000000034 0.000000507 0.000000332 7 1 0.000000153 0.000000779 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000779 RMS 0.000000312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000197 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.48D-11 DEPred=-2.34D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 3.27D-05 DXMaxT set to 2.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.02214 R2 0.11021 0.36577 R3 -0.01477 0.04314 0.52642 R4 0.02984 -0.00483 -0.00896 0.55046 R5 0.02118 -0.00403 0.00015 0.00659 0.47657 R6 -0.00440 -0.01503 0.00593 -0.00375 0.00298 A1 -0.00589 0.00568 -0.02242 0.00147 -0.00244 A2 0.04157 -0.05207 0.00683 0.00841 0.01121 A3 -0.03642 0.04670 0.01542 -0.01055 -0.00957 A4 0.02769 0.04065 0.00086 0.00839 0.00212 A5 0.00072 0.00109 0.02434 -0.00045 0.00696 A6 -0.01721 0.00711 0.02097 -0.00256 -0.00174 A7 -0.01100 0.00980 0.00980 -0.00080 -0.00096 D1 -0.00834 -0.00271 0.00245 -0.00513 -0.00366 D2 0.00443 -0.00059 0.00471 0.00134 0.00276 D3 0.00937 0.00651 -0.01461 0.00194 -0.00340 D4 0.00131 -0.00020 0.01692 0.00246 0.00756 D5 -0.00384 0.00468 -0.01630 -0.00372 -0.00896 D6 -0.01190 -0.00203 0.01522 -0.00320 0.00200 R6 A1 A2 A3 A4 R6 0.47470 A1 -0.00292 0.26074 A2 0.00312 0.00872 0.25317 A3 -0.00026 -0.01980 -0.01359 0.28403 A4 -0.00743 -0.00268 -0.00196 0.00421 0.17495 A5 0.00509 0.00782 0.00772 -0.01605 -0.01436 A6 0.00636 -0.00198 -0.02021 0.02155 0.00476 A7 0.00174 0.00785 -0.00508 -0.00306 -0.00138 D1 -0.00008 -0.00283 -0.00415 0.00774 0.00078 D2 -0.00016 -0.00389 0.00027 0.00258 0.00560 D3 -0.00385 0.00074 -0.00498 0.00328 0.00346 D4 0.00702 -0.00027 0.00034 -0.00103 -0.00239 D5 -0.00407 0.00094 -0.00722 0.00728 -0.00008 D6 0.00681 -0.00007 -0.00191 0.00298 -0.00592 A5 A6 A7 D1 D2 A5 0.12255 A6 -0.03075 0.12264 A7 -0.03122 -0.04411 0.12233 D1 0.00268 0.00160 0.00218 0.02593 D2 0.00158 -0.00201 -0.00341 -0.01524 0.02101 D3 0.00691 -0.00128 0.00276 -0.01056 0.00700 D4 0.00166 -0.00225 -0.00417 -0.00998 0.00640 D5 0.00795 0.00264 0.00818 0.00925 -0.00769 D6 0.00270 0.00166 0.00125 0.00983 -0.00829 D3 D4 D5 D6 D3 0.02770 D4 0.00721 0.02963 D5 -0.01296 -0.00941 0.02679 D6 -0.01097 -0.00947 0.00786 0.03185 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00633 0.00915 0.02064 0.07425 0.13729 Eigenvalues --- 0.16095 0.17323 0.21947 0.28145 0.38929 Eigenvalues --- 0.47202 0.48383 0.53591 0.56019 1.04748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.95717571D-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= 6.32895982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000308 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 2.26712 -0.00000 0.00000 0.00000 0.00000 2.26712 R2 2.57517 -0.00000 0.00000 -0.00000 -0.00000 2.57517 R3 2.61358 -0.00000 0.00000 -0.00000 -0.00000 2.61358 R4 1.82418 -0.00000 0.00000 -0.00000 -0.00000 1.82417 R5 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 R6 1.90735 -0.00000 0.00000 -0.00000 -0.00000 1.90735 A1 2.11303 -0.00000 0.00000 -0.00000 -0.00000 2.11303 A2 2.17073 -0.00000 0.00000 -0.00000 -0.00000 2.17072 A3 1.99891 0.00000 0.00000 0.00000 0.00000 1.99891 A4 1.94209 -0.00000 0.00000 0.00000 0.00000 1.94209 A5 2.07272 -0.00000 0.00000 0.00000 0.00000 2.07272 A6 1.97777 0.00000 0.00000 0.00000 0.00000 1.97777 A7 1.99530 0.00000 0.00000 0.00000 0.00000 1.99531 D1 -2.90076 0.00000 0.00000 0.00000 0.00000 -2.90076 D2 0.20768 -0.00000 0.00000 0.00000 0.00000 0.20768 D3 -2.60779 -0.00000 0.00000 0.00000 0.00000 -2.60779 D4 -0.19171 0.00000 0.00000 0.00001 0.00001 -0.19170 D5 0.56820 0.00000 0.00000 -0.00000 -0.00000 0.56820 D6 2.98428 0.00000 0.00000 0.00001 0.00001 2.98429 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.103212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009256 -0.023355 -0.038463 2 8 0 -0.017369 -0.047989 1.160964 3 8 0 1.160931 -0.073755 -0.734980 4 1 0 1.028528 0.167869 -1.660136 5 7 0 -1.140655 0.097677 -0.824658 6 1 0 -1.146770 -0.334633 -1.736566 7 1 0 -2.000322 -0.011346 -0.307136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199707 0.000000 3 O 1.362722 2.232410 0.000000 4 H 1.934783 3.016471 0.965312 0.000000 5 N 1.383046 2.285975 2.309703 2.325577 0.000000 6 H 2.067458 3.123041 2.529172 2.233891 1.009210 7 H 2.009148 2.467542 3.190684 3.322147 1.009328 6 7 6 H 0.000000 7 H 1.695976 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 -0.048956 -0.152337 0.001133 2 8 0 -0.244981 -1.335904 0.007557 3 8 0 -1.085337 0.732247 0.022103 4 1 0 -0.789468 1.623711 -0.200562 5 7 0 1.202886 0.431443 -0.068914 6 1 0 1.347600 1.324985 0.377344 7 1 0 1.957949 -0.225523 0.061537 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3314387 10.8479696 5.5725197 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 123.1053589941 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= 7.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000001 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) = -245.221275026 A.U. after 3 cycles NFock= 3 Conv=0.83D-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 -0.000000075 -0.000000176 0.000000211 2 8 0.000000069 -0.000000277 -0.000000097 3 8 0.000000113 -0.000000433 -0.000000154 4 1 -0.000000017 -0.000000300 -0.000000037 5 7 0.000000065 0.000000253 -0.000000097 6 1 -0.000000179 0.000000389 0.000000018 7 1 0.000000024 0.000000544 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000544 RMS 0.000000226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000048 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 2 3 4 5 6 7 8 9 10 11 12 13 14 16 DE= -1.39D-12 DEPred=-3.10D-12 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.52D-05 DXMaxT set to 2.38D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.02123 R2 0.10985 0.36886 R3 -0.02127 0.05025 0.52104 R4 0.02406 0.00172 -0.01462 0.54615 R5 0.01511 0.00177 -0.00335 0.00173 0.47265 R6 -0.00675 -0.01322 0.00852 -0.00419 0.00357 A1 -0.00486 0.00592 -0.02512 0.00039 -0.00432 A2 0.03707 -0.04716 0.00352 0.00396 0.00755 A3 -0.03285 0.04153 0.02128 -0.00501 -0.00406 A4 0.02627 0.04388 -0.00532 0.00719 -0.00018 A5 0.00430 0.00115 0.02977 0.00362 0.01123 A6 -0.01385 0.00323 0.01746 -0.00298 -0.00264 A7 -0.00260 0.00516 0.01148 0.00311 0.00217 D1 -0.00716 -0.00313 0.00380 -0.00390 -0.00246 D2 0.00356 -0.00001 0.00364 0.00067 0.00207 D3 0.01097 0.00548 -0.01425 0.00287 -0.00276 D4 -0.00020 0.00005 0.01712 0.00194 0.00741 D5 -0.00051 0.00297 -0.01338 -0.00101 -0.00643 D6 -0.01168 -0.00245 0.01800 -0.00194 0.00375 R6 A1 A2 A3 A4 R6 0.47655 A1 -0.00259 0.26513 A2 0.00296 0.00654 0.24997 A3 -0.00045 -0.02193 -0.00816 0.28059 A4 -0.00897 -0.00584 -0.00354 0.00890 0.17724 A5 0.00735 0.00976 0.01058 -0.02086 -0.01469 A6 0.00507 -0.00192 -0.02060 0.02182 0.00453 A7 0.00249 0.01233 -0.00270 -0.00988 -0.00309 D1 0.00019 -0.00248 -0.00318 0.00645 0.00118 D2 -0.00022 -0.00438 -0.00037 0.00366 0.00544 D3 -0.00361 0.00177 -0.00467 0.00189 0.00316 D4 0.00722 -0.00131 -0.00016 0.00045 -0.00172 D5 -0.00349 0.00256 -0.00523 0.00372 0.00022 D6 0.00735 -0.00051 -0.00072 0.00227 -0.00466 A5 A6 A7 D1 D2 A5 0.12270 A6 -0.03403 0.12347 A7 -0.03358 -0.04553 0.12144 D1 0.00206 0.00122 0.00126 0.02572 D2 0.00197 -0.00211 -0.00331 -0.01513 0.02093 D3 0.00657 -0.00176 0.00250 -0.01079 0.00706 D4 0.00187 -0.00210 -0.00480 -0.00996 0.00646 D5 0.00665 0.00182 0.00685 0.00874 -0.00746 D6 0.00195 0.00149 -0.00045 0.00957 -0.00807 D3 D4 D5 D6 D3 0.02770 D4 0.00712 0.02955 D5 -0.01329 -0.00955 0.02573 D6 -0.01140 -0.00960 0.00700 0.03127 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00624 0.00919 0.01911 0.07382 0.13875 Eigenvalues --- 0.16129 0.17226 0.22361 0.28842 0.38165 Eigenvalues --- 0.47035 0.48205 0.53153 0.56062 1.04530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.82618070D-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= 6.23533509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000124 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 2.26712 -0.00000 0.00000 -0.00000 -0.00000 2.26712 R2 2.57517 0.00000 0.00000 0.00000 0.00000 2.57517 R3 2.61358 0.00000 0.00000 0.00000 0.00000 2.61358 R4 1.82417 -0.00000 0.00000 0.00000 0.00000 1.82417 R5 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 R6 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A1 2.11303 0.00000 0.00000 0.00000 0.00000 2.11303 A2 2.17072 0.00000 0.00000 0.00000 0.00000 2.17073 A3 1.99891 -0.00000 0.00000 -0.00000 -0.00000 1.99891 A4 1.94209 -0.00000 0.00000 -0.00000 -0.00000 1.94209 A5 2.07272 0.00000 0.00000 -0.00000 -0.00000 2.07272 A6 1.97777 -0.00000 0.00000 -0.00000 -0.00000 1.97777 A7 1.99531 0.00000 0.00000 0.00000 0.00000 1.99531 D1 -2.90076 0.00000 0.00000 0.00000 0.00000 -2.90076 D2 0.20768 -0.00000 0.00000 0.00000 0.00000 0.20768 D3 -2.60779 0.00000 0.00000 0.00000 0.00000 -2.60779 D4 -0.19170 0.00000 0.00000 0.00000 0.00000 -0.19170 D5 0.56820 0.00000 0.00000 0.00000 0.00000 0.56821 D6 2.98429 0.00000 0.00000 0.00000 0.00000 2.98429 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.871771D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3627 -DE/DX = 0.0 ! ! R3 R(1,5) 1.383 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9653 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0093 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.0677 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.3734 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.5292 -DE/DX = 0.0 ! ! A4 A(1,3,4) 111.2735 -DE/DX = 0.0 ! ! A5 A(1,5,6) 118.7582 -DE/DX = 0.0 ! ! A6 A(1,5,7) 113.3178 -DE/DX = 0.0 ! ! A7 A(6,5,7) 114.3226 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -166.2015 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 11.8992 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) -149.4154 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -10.9839 -DE/DX = 0.0 ! ! D5 D(3,1,5,6) 32.5557 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 170.9873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009256 -0.023355 -0.038463 2 8 0 -0.017369 -0.047989 1.160964 3 8 0 1.160931 -0.073755 -0.734980 4 1 0 1.028528 0.167869 -1.660136 5 7 0 -1.140655 0.097677 -0.824658 6 1 0 -1.146770 -0.334633 -1.736566 7 1 0 -2.000322 -0.011346 -0.307136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199707 0.000000 3 O 1.362722 2.232410 0.000000 4 H 1.934783 3.016471 0.965312 0.000000 5 N 1.383046 2.285975 2.309703 2.325577 0.000000 6 H 2.067458 3.123041 2.529172 2.233891 1.009210 7 H 2.009148 2.467542 3.190684 3.322147 1.009328 6 7 6 H 0.000000 7 H 1.695976 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 -0.048956 -0.152337 0.001133 2 8 0 -0.244981 -1.335904 0.007557 3 8 0 -1.085337 0.732247 0.022103 4 1 0 -0.789468 1.623711 -0.200562 5 7 0 1.202886 0.431443 -0.068914 6 1 0 1.347600 1.324985 0.377344 7 1 0 1.957949 -0.225523 0.061537 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3314387 10.8479696 5.5725197 ********************************************************************** 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 -- -19.18092 -19.10738 -14.35705 -10.33621 -1.12153 Alpha occ. eigenvalues -- -1.03534 -0.92933 -0.64681 -0.59420 -0.55381 Alpha occ. eigenvalues -- -0.47070 -0.44909 -0.41203 -0.34229 -0.31157 Alpha occ. eigenvalues -- -0.29247 Alpha virt. eigenvalues -- -0.02778 0.01483 0.02633 0.04943 0.05907 Alpha virt. eigenvalues -- 0.08211 0.08675 0.11446 0.12940 0.14422 Alpha virt. eigenvalues -- 0.16701 0.19562 0.20108 0.21063 0.23456 Alpha virt. eigenvalues -- 0.24696 0.27349 0.27787 0.28364 0.29266 Alpha virt. eigenvalues -- 0.31806 0.36257 0.44307 0.48766 0.50903 Alpha virt. eigenvalues -- 0.56543 0.60168 0.63376 0.63968 0.65807 Alpha virt. eigenvalues -- 0.68275 0.73594 0.77425 0.78091 0.82699 Alpha virt. eigenvalues -- 0.93609 0.99633 1.02268 1.02995 1.03855 Alpha virt. eigenvalues -- 1.10477 1.10666 1.12551 1.16631 1.20591 Alpha virt. eigenvalues -- 1.21843 1.33836 1.34907 1.39735 1.47839 Alpha virt. eigenvalues -- 1.50445 1.59221 1.63435 1.63866 1.70344 Alpha virt. eigenvalues -- 1.72290 1.76489 1.84780 1.86878 1.93109 Alpha virt. eigenvalues -- 1.98458 2.08513 2.16676 2.19117 2.31855 Alpha virt. eigenvalues -- 2.33893 2.47612 2.53143 2.54849 2.57920 Alpha virt. eigenvalues -- 2.66169 2.73564 2.81374 2.91075 3.05298 Alpha virt. eigenvalues -- 3.27130 3.31294 3.36714 3.41391 3.46625 Alpha virt. eigenvalues -- 3.59546 3.80710 3.91061 4.72304 4.83540 Alpha virt. eigenvalues -- 4.89480 4.93597 4.94844 4.99007 5.05478 Alpha virt. eigenvalues -- 5.13463 5.16906 5.35229 5.46473 5.86566 Alpha virt. eigenvalues -- 6.08836 6.77224 6.80046 6.86054 6.95770 Alpha virt. eigenvalues -- 6.97259 7.08702 7.13849 7.21250 7.26374 Alpha virt. eigenvalues -- 7.38667 24.02332 35.58890 49.89173 50.00494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288967 0.459582 0.296610 -0.001623 0.423728 -0.027631 2 O 0.459582 8.142163 -0.045764 -0.002262 -0.096858 0.004019 3 O 0.296610 -0.045764 7.991201 0.231292 -0.090508 0.010252 4 H -0.001623 -0.002262 0.231292 0.501807 0.006229 -0.003562 5 N 0.423728 -0.096858 -0.090508 0.006229 6.474313 0.353588 6 H -0.027631 0.004019 0.010252 -0.003562 0.353588 0.477165 7 H -0.022558 0.010542 0.005910 0.001213 0.369112 -0.026563 7 1 C -0.022558 2 O 0.010542 3 O 0.005910 4 H 0.001213 5 N 0.369112 6 H -0.026563 7 H 0.414892 Mulliken charges: 1 1 C 0.582926 2 O -0.471421 3 O -0.398992 4 H 0.266906 5 N -0.439603 6 H 0.212732 7 H 0.247452 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.582926 2 O -0.471421 3 O -0.132086 5 N 0.020581 Electronic spatial extent (au): = 232.8516 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7739 Y= 4.0428 Z= 0.4858 Tot= 4.9269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9667 YY= -22.2061 ZZ= -24.0797 XY= -1.0226 XZ= 1.7925 YZ= 0.4070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7841 YY= 0.5448 ZZ= -1.3289 XY= -1.0226 XZ= 1.7925 YZ= 0.4070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5098 YYY= 17.8103 ZZZ= 0.6264 XYY= 0.2907 XXY= -0.0273 XXZ= 2.0703 XZZ= -1.4885 YZZ= -0.0572 YYZ= 0.2501 XYZ= 2.2670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.8269 YYYY= -110.8957 ZZZZ= -23.9050 XXXY= -2.8720 XXXZ= 4.5506 YYYX= -4.9177 YYYZ= 0.3057 ZZZX= 1.5929 ZZZY= 0.6288 XXYY= -37.9671 XXZZ= -28.4331 YYZZ= -24.3026 XXYZ= 1.6541 YYXZ= 3.3856 ZZXY= -0.8310 N-N= 1.231053589941D+02 E-N=-8.229537154397D+02 KE= 2.444067947091D+02 B after Tr= 0.015394 0.040658 0.034717 Rot= 0.999708 0.009006 -0.004394 -0.021968 Ang= 2.77 deg. Final structure in terms of initial Z-matrix: C O,1,B1 O,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 Variables: B1=1.19970714 B2=1.36272245 B3=0.96531154 B4=1.38304568 B5=1.00920985 B6=1.0093279 A1=121.06765866 A2=111.27351831 A3=124.37337108 A4=118.75822341 A5=113.31779012 D1=-166.20145479 D2=-177.90642497 D3=-149.41543703 D4=-10.98386663 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTi ght) Geom=Connectivity int=ultrafine FREQ\\CH3O2N anti-carbamic acid ( 2) C1\\0,1\C,-0.0092558876,-0.0233545959,-0.0384631352\O,-0.0173694296 ,-0.047989178,1.1609636197\O,1.1609308207,-0.0737546266,-0.7349797338\ H,1.0285281751,0.1678691467,-1.6601358628\N,-1.1406552061,0.0976771106 ,-0.8246579332\H,-1.1467696775,-0.3346325943,-1.7365655187\H,-2.000322 3903,-0.0113462579,-0.3071359072\\Version=ES64L-G16RevC.01\State=1-A\H F=-245.221275\RMSD=8.345e-09\RMSF=2.258e-07\Dipole=-0.8113306,-0.13637 03,-1.7551406\Quadrupole=0.9167327,-1.0889188,0.1721861,1.2067395,-0.6 496562,0.5286434\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 9 minutes 24.2 seconds. Elapsed time: 0 days 0 hours 9 minutes 23.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:58:28 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-5066/634762/Gau-141781.chk" -------------------------------- CH3O2N anti-carbamic acid (2) C1 -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0092558876,-0.0233545959,-0.0384631352 O,0,-0.0173694296,-0.047989178,1.1609636197 O,0,1.1609308207,-0.0737546266,-0.7349797338 H,0,1.0285281751,0.1678691467,-1.6601358628 N,0,-1.1406552061,0.0976771106,-0.8246579332 H,0,-1.1467696775,-0.3346325943,-1.7365655187 H,0,-2.0003223903,-0.0113462579,-0.3071359072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1997 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3627 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.383 calculate D2E/DX2 analytically ! ! R4 R(3,4) 0.9653 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0092 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0093 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.0677 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.3734 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.5292 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 111.2735 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 118.7582 calculate D2E/DX2 analytically ! ! A6 A(1,5,7) 113.3178 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 114.3226 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -166.2015 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,4) 11.8992 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,6) -149.4154 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -10.9839 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,6) 32.5557 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) 170.9873 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 -0.009256 -0.023355 -0.038463 2 8 0 -0.017369 -0.047989 1.160964 3 8 0 1.160931 -0.073755 -0.734980 4 1 0 1.028528 0.167869 -1.660136 5 7 0 -1.140655 0.097677 -0.824658 6 1 0 -1.146770 -0.334633 -1.736566 7 1 0 -2.000322 -0.011346 -0.307136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.199707 0.000000 3 O 1.362722 2.232410 0.000000 4 H 1.934783 3.016471 0.965312 0.000000 5 N 1.383046 2.285975 2.309703 2.325577 0.000000 6 H 2.067458 3.123041 2.529172 2.233891 1.009210 7 H 2.009148 2.467542 3.190684 3.322147 1.009328 6 7 6 H 0.000000 7 H 1.695976 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 -0.048956 -0.152337 0.001133 2 8 0 -0.244981 -1.335904 0.007557 3 8 0 -1.085337 0.732247 0.022103 4 1 0 -0.789468 1.623711 -0.200562 5 7 0 1.202886 0.431443 -0.068914 6 1 0 1.347600 1.324985 0.377344 7 1 0 1.957949 -0.225523 0.061537 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3314387 10.8479696 5.5725197 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 123.1053589941 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= 7.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634762/Gau-141781.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) = -245.221275026 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 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= 2.78D+01 2.40D+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= 9.49D+00 8.02D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 1.23D-01 7.01D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 8.43D-04 6.40D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 2.40D-06 3.57D-04. 17 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 2.81D-09 9.07D-06. 6 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 2.74D-12 2.68D-07. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 2.62D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 130 with 24 vectors. Isotropic polarizability for W= 0.000000 29.62 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 -- -19.18092 -19.10738 -14.35705 -10.33621 -1.12153 Alpha occ. eigenvalues -- -1.03534 -0.92933 -0.64681 -0.59420 -0.55381 Alpha occ. eigenvalues -- -0.47070 -0.44909 -0.41203 -0.34229 -0.31157 Alpha occ. eigenvalues -- -0.29247 Alpha virt. eigenvalues -- -0.02778 0.01483 0.02633 0.04943 0.05907 Alpha virt. eigenvalues -- 0.08211 0.08675 0.11446 0.12940 0.14422 Alpha virt. eigenvalues -- 0.16701 0.19562 0.20108 0.21063 0.23456 Alpha virt. eigenvalues -- 0.24696 0.27349 0.27787 0.28364 0.29266 Alpha virt. eigenvalues -- 0.31806 0.36257 0.44307 0.48766 0.50903 Alpha virt. eigenvalues -- 0.56543 0.60168 0.63376 0.63968 0.65807 Alpha virt. eigenvalues -- 0.68275 0.73594 0.77425 0.78091 0.82699 Alpha virt. eigenvalues -- 0.93609 0.99633 1.02267 1.02995 1.03855 Alpha virt. eigenvalues -- 1.10477 1.10666 1.12551 1.16631 1.20591 Alpha virt. eigenvalues -- 1.21843 1.33836 1.34907 1.39735 1.47839 Alpha virt. eigenvalues -- 1.50445 1.59221 1.63435 1.63866 1.70344 Alpha virt. eigenvalues -- 1.72290 1.76489 1.84780 1.86878 1.93109 Alpha virt. eigenvalues -- 1.98458 2.08513 2.16676 2.19117 2.31855 Alpha virt. eigenvalues -- 2.33893 2.47612 2.53143 2.54849 2.57920 Alpha virt. eigenvalues -- 2.66169 2.73564 2.81374 2.91075 3.05298 Alpha virt. eigenvalues -- 3.27130 3.31294 3.36714 3.41391 3.46625 Alpha virt. eigenvalues -- 3.59546 3.80710 3.91061 4.72304 4.83540 Alpha virt. eigenvalues -- 4.89480 4.93597 4.94844 4.99007 5.05478 Alpha virt. eigenvalues -- 5.13463 5.16906 5.35229 5.46473 5.86566 Alpha virt. eigenvalues -- 6.08836 6.77224 6.80046 6.86054 6.95770 Alpha virt. eigenvalues -- 6.97259 7.08702 7.13849 7.21250 7.26374 Alpha virt. eigenvalues -- 7.38667 24.02332 35.58890 49.89173 50.00494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288967 0.459582 0.296610 -0.001623 0.423728 -0.027631 2 O 0.459582 8.142163 -0.045763 -0.002262 -0.096858 0.004019 3 O 0.296610 -0.045763 7.991200 0.231292 -0.090508 0.010252 4 H -0.001623 -0.002262 0.231292 0.501807 0.006229 -0.003562 5 N 0.423728 -0.096858 -0.090508 0.006229 6.474313 0.353588 6 H -0.027631 0.004019 0.010252 -0.003562 0.353588 0.477165 7 H -0.022558 0.010542 0.005910 0.001213 0.369112 -0.026563 7 1 C -0.022558 2 O 0.010542 3 O 0.005910 4 H 0.001213 5 N 0.369112 6 H -0.026563 7 H 0.414892 Mulliken charges: 1 1 C 0.582926 2 O -0.471421 3 O -0.398992 4 H 0.266906 5 N -0.439603 6 H 0.212732 7 H 0.247452 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.582926 2 O -0.471421 3 O -0.132086 5 N 0.020581 APT charges: 1 1 C 1.462051 2 O -0.794134 3 O -0.685353 4 H 0.272353 5 N -0.676077 6 H 0.203080 7 H 0.218081 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.462051 2 O -0.794134 3 O -0.413000 5 N -0.254916 Electronic spatial extent (au): = 232.8516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7739 Y= 4.0428 Z= 0.4858 Tot= 4.9269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9667 YY= -22.2061 ZZ= -24.0797 XY= -1.0226 XZ= 1.7925 YZ= 0.4070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7841 YY= 0.5448 ZZ= -1.3289 XY= -1.0226 XZ= 1.7925 YZ= 0.4070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5098 YYY= 17.8103 ZZZ= 0.6264 XYY= 0.2907 XXY= -0.0273 XXZ= 2.0703 XZZ= -1.4885 YZZ= -0.0572 YYZ= 0.2501 XYZ= 2.2670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.8268 YYYY= -110.8957 ZZZZ= -23.9050 XXXY= -2.8720 XXXZ= 4.5506 YYYX= -4.9177 YYYZ= 0.3057 ZZZX= 1.5929 ZZZY= 0.6288 XXYY= -37.9671 XXZZ= -28.4331 YYZZ= -24.3026 XXYZ= 1.6541 YYXZ= 3.3856 ZZXY= -0.8310 N-N= 1.231053589941D+02 E-N=-8.229537205208D+02 KE= 2.444067970092D+02 Exact polarizability: 31.799 1.276 35.875 -0.148 -0.379 21.177 Approx polarizability: 41.012 2.714 53.769 -0.680 -0.676 28.416 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 --- -2.2520 -0.0012 -0.0009 0.0006 3.3824 4.3782 Low frequencies --- 326.3287 433.2288 516.8390 Diagonal vibrational polarizability: 14.4705399 21.1266853 32.6448633 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 -- 326.3287 433.2288 516.8390 Red. masses -- 1.0874 1.2016 2.4894 Frc consts -- 0.0682 0.1329 0.3918 IR Inten -- 71.9028 145.4930 13.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 0.01 0.02 0.02 -0.13 -0.01 2 8 0.00 0.02 -0.00 0.00 0.01 0.04 -0.11 -0.11 0.01 3 8 -0.03 -0.02 -0.03 -0.02 -0.03 -0.07 0.18 0.03 -0.01 4 1 0.00 0.15 0.71 0.09 0.11 0.62 0.42 0.03 0.33 5 7 0.02 -0.05 0.01 0.02 0.03 -0.06 -0.10 0.15 -0.03 6 1 0.05 0.24 -0.58 0.11 -0.32 0.64 -0.52 0.19 0.05 7 1 0.02 0.01 0.26 -0.09 -0.14 -0.20 0.16 0.49 0.16 4 5 6 A A A Frequencies -- 558.0112 609.1077 773.4793 Red. masses -- 1.2820 4.9246 7.7714 Frc consts -- 0.2352 1.0765 2.7393 IR Inten -- 135.2625 19.8376 28.5177 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 -0.17 -0.03 -0.01 -0.02 -0.01 0.69 2 8 -0.02 0.02 0.01 0.32 -0.12 -0.00 -0.02 -0.01 -0.22 3 8 -0.01 -0.03 0.05 -0.00 0.27 0.01 -0.01 -0.01 -0.12 4 1 -0.12 -0.02 -0.08 0.45 0.14 0.11 0.27 -0.15 -0.30 5 7 0.07 0.01 -0.09 -0.20 -0.12 -0.04 0.03 0.05 -0.20 6 1 -0.20 -0.09 0.23 -0.16 -0.18 0.08 0.19 0.02 -0.15 7 1 -0.14 -0.06 0.91 -0.41 -0.28 0.41 -0.09 0.01 0.40 7 8 9 A A A Frequencies -- 932.6144 1083.5654 1237.4556 Red. masses -- 5.5034 1.6274 1.3716 Frc consts -- 2.8203 1.1258 1.2375 IR Inten -- 52.5427 16.7845 35.4697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.17 0.00 -0.12 -0.01 -0.05 -0.07 0.02 -0.01 2 8 0.02 0.21 -0.01 -0.02 -0.07 0.01 0.02 0.10 0.00 3 8 0.30 -0.25 -0.00 0.00 -0.02 0.02 -0.06 -0.05 0.01 4 1 0.07 -0.20 -0.05 0.46 -0.19 -0.06 0.79 -0.33 -0.04 5 7 -0.29 -0.05 0.01 0.07 0.14 0.02 0.04 -0.06 -0.00 6 1 0.08 -0.08 -0.08 0.69 0.14 -0.17 -0.27 -0.02 0.02 7 1 -0.65 -0.43 0.11 -0.29 -0.27 0.09 0.31 0.25 -0.04 10 11 12 A A A Frequencies -- 1355.3497 1639.0514 1842.1400 Red. masses -- 3.2970 1.1539 8.6352 Frc consts -- 3.5684 1.8264 17.2651 IR Inten -- 417.8203 64.6724 477.9014 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 -0.08 -0.02 0.02 -0.03 -0.02 0.15 0.66 -0.01 2 8 -0.05 0.04 0.00 0.00 0.02 0.00 -0.07 -0.39 0.00 3 8 -0.14 0.04 0.01 -0.00 0.00 0.00 -0.03 -0.04 0.01 4 1 0.61 -0.20 -0.03 -0.05 0.02 -0.01 0.39 -0.15 -0.04 5 7 -0.14 0.03 0.00 -0.09 -0.03 -0.01 -0.05 -0.08 -0.02 6 1 0.12 -0.00 -0.05 0.69 -0.20 0.10 -0.04 -0.12 0.11 7 1 -0.48 -0.37 0.07 0.35 0.52 0.25 0.25 0.31 0.09 13 14 15 A A A Frequencies -- 3564.4999 3671.4212 3809.5058 Red. masses -- 1.0469 1.1010 1.0659 Frc consts -- 7.8372 8.7442 9.1136 IR Inten -- 28.4872 38.8265 45.5348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -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 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.06 0.01 4 1 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.30 0.93 -0.23 5 7 -0.04 -0.02 -0.03 0.03 -0.08 -0.01 -0.00 -0.00 -0.00 6 1 0.10 0.66 0.31 0.09 0.59 0.29 0.00 0.03 0.01 7 1 0.50 -0.44 0.07 -0.56 0.48 -0.10 -0.01 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 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 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 -- 159.268496 166.366728 323.864483 X 0.996399 0.083027 0.017182 Y -0.083106 0.996533 0.003913 Z -0.016798 -0.005327 0.999845 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54382 0.52062 0.26744 Rotational constants (GHZ): 11.33144 10.84797 5.57252 Zero-point vibrational energy 133698.2 (Joules/Mol) 31.95464 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 469.51 623.32 743.62 802.85 876.37 (Kelvin) 1112.86 1341.82 1559.01 1780.42 1950.05 2358.23 2650.43 5128.52 5282.36 5481.03 Zero-point correction= 0.050923 (Hartree/Particle) Thermal correction to Energy= 0.055162 Thermal correction to Enthalpy= 0.056106 Thermal correction to Gibbs Free Energy= 0.024698 Sum of electronic and zero-point Energies= -245.170352 Sum of electronic and thermal Energies= -245.166113 Sum of electronic and thermal Enthalpies= -245.165169 Sum of electronic and thermal Free Energies= -245.196577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.615 14.149 66.103 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.666 Vibrational 32.837 8.187 4.191 Vibration 1 0.710 1.623 1.278 Vibration 2 0.794 1.398 0.848 Vibration 3 0.872 1.213 0.617 Vibration 4 0.914 1.122 0.528 Vibration 5 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.436036D-11 -11.360477 -26.158465 Total V=0 0.115462D+13 12.062440 27.774795 Vib (Bot) 0.701898D-23 -23.153726 -53.313425 Vib (Bot) 1 0.573857D+00 -0.241196 -0.555374 Vib (Bot) 2 0.401171D+00 -0.396671 -0.913368 Vib (Bot) 3 0.313213D+00 -0.504160 -1.160870 Vib (Bot) 4 0.279068D+00 -0.554290 -1.276300 Vib (Bot) 5 0.242846D+00 -0.614670 -1.415330 Vib (V=0) 0.185862D+01 0.269191 0.619836 Vib (V=0) 1 0.126113D+01 0.100758 0.232005 Vib (V=0) 2 0.114104D+01 0.057303 0.131944 Vib (V=0) 3 0.109000D+01 0.037427 0.086180 Vib (V=0) 4 0.107261D+01 0.030441 0.070092 Vib (V=0) 5 0.105585D+01 0.023604 0.054350 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.331608D+05 4.520625 10.409125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000031 -0.000000171 0.000000093 2 8 0.000000066 -0.000000280 -0.000000033 3 8 0.000000085 -0.000000430 -0.000000132 4 1 -0.000000019 -0.000000303 -0.000000024 5 7 0.000000065 0.000000240 -0.000000078 6 1 -0.000000178 0.000000392 0.000000011 7 1 0.000000012 0.000000552 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000552 RMS 0.000000219 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000081 RMS 0.000000040 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 0.85416 R2 0.07871 0.37162 R3 0.07324 0.05007 0.40143 R4 -0.00281 0.00040 -0.00336 0.52171 R5 -0.00203 0.00089 0.00222 0.00162 0.46546 R6 -0.00237 -0.00190 0.00395 -0.00042 -0.00114 A1 0.02184 0.02494 -0.04599 0.01229 -0.00036 A2 0.03093 -0.05596 0.01446 0.00216 0.00710 A3 -0.05277 0.03105 0.03163 -0.01449 -0.00667 A4 0.00982 0.04182 0.00793 0.01482 0.00220 A5 0.00693 0.00106 0.02030 0.00071 0.00477 A6 -0.00183 0.00454 0.01813 -0.00095 -0.00630 A7 -0.00455 -0.00556 -0.01576 0.00074 0.00733 D1 -0.00087 -0.00148 0.00060 -0.00041 -0.00124 D2 -0.00014 -0.00153 0.00443 -0.00151 0.00116 D3 0.00000 0.00438 -0.01094 -0.00126 -0.00432 D4 -0.00138 0.00222 0.01173 -0.00034 0.00596 D5 -0.00048 0.00261 -0.01363 -0.00032 -0.00663 D6 -0.00187 0.00044 0.00904 0.00060 0.00365 R6 A1 A2 A3 A4 R6 0.46858 A1 0.00078 0.19319 A2 -0.00701 -0.08764 0.18229 A3 0.00627 -0.10557 -0.09468 0.20035 A4 -0.00081 0.01982 -0.01156 -0.00831 0.17222 A5 -0.00678 -0.00526 0.01801 -0.01273 0.00422 A6 0.00985 -0.00156 -0.02013 0.02167 -0.00195 A7 0.00294 0.00464 0.00334 -0.00804 -0.00276 D1 -0.00063 -0.00219 -0.00283 0.00418 0.00426 D2 0.00051 -0.00487 -0.00004 0.00560 0.00253 D3 -0.00395 0.00126 -0.00529 0.00488 0.00295 D4 0.00541 0.00046 -0.00318 0.00347 0.00103 D5 -0.00532 -0.00203 -0.00207 0.00336 0.00407 D6 0.00404 -0.00282 0.00003 0.00195 0.00215 A5 A6 A7 D1 D2 A5 0.09903 A6 -0.04003 0.10191 A7 -0.04341 -0.04474 0.06897 D1 0.00223 -0.00067 -0.00026 0.01876 D2 0.00320 -0.00139 -0.00216 -0.00817 0.01389 D3 0.00122 -0.00189 -0.00352 -0.01532 0.01170 D4 0.00023 0.00483 0.00033 -0.01380 0.01025 D5 0.00075 -0.00158 -0.00156 0.01261 -0.01111 D6 -0.00025 0.00515 0.00229 0.01413 -0.01256 D3 D4 D5 D6 D3 0.01950 D4 0.01256 0.01977 D5 -0.00869 -0.01247 0.01592 D6 -0.01562 -0.00527 0.01214 0.02248 ITU= 0 Eigenvalues --- 0.00583 0.00874 0.01638 0.07755 0.12334 Eigenvalues --- 0.13042 0.16096 0.22822 0.27549 0.38904 Eigenvalues --- 0.44726 0.46611 0.47172 0.52490 0.88531 Angle between quadratic step and forces= 62.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000163 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 2.26712 -0.00000 0.00000 -0.00000 -0.00000 2.26712 R2 2.57517 0.00000 0.00000 0.00000 0.00000 2.57517 R3 2.61358 0.00000 0.00000 0.00000 0.00000 2.61358 R4 1.82417 -0.00000 0.00000 -0.00000 -0.00000 1.82417 R5 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 R6 1.90735 0.00000 0.00000 0.00000 0.00000 1.90735 A1 2.11303 0.00000 0.00000 0.00000 0.00000 2.11303 A2 2.17072 -0.00000 0.00000 0.00000 0.00000 2.17072 A3 1.99891 -0.00000 0.00000 -0.00000 -0.00000 1.99891 A4 1.94209 -0.00000 0.00000 -0.00000 -0.00000 1.94209 A5 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 A6 1.97777 -0.00000 0.00000 -0.00000 -0.00000 1.97777 A7 1.99531 0.00000 0.00000 0.00000 0.00000 1.99531 D1 -2.90076 0.00000 0.00000 0.00000 0.00000 -2.90076 D2 0.20768 -0.00000 0.00000 0.00000 0.00000 0.20768 D3 -2.60779 0.00000 0.00000 0.00000 0.00000 -2.60779 D4 -0.19170 0.00000 0.00000 0.00000 0.00000 -0.19170 D5 0.56820 0.00000 0.00000 0.00000 0.00000 0.56821 D6 2.98429 0.00000 0.00000 0.00000 0.00000 2.98429 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.570931D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3627 -DE/DX = 0.0 ! ! R3 R(1,5) 1.383 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9653 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0093 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.0677 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.3734 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.5292 -DE/DX = 0.0 ! ! A4 A(1,3,4) 111.2735 -DE/DX = 0.0 ! ! A5 A(1,5,6) 118.7582 -DE/DX = 0.0 ! ! A6 A(1,5,7) 113.3178 -DE/DX = 0.0 ! ! A7 A(6,5,7) 114.3226 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -166.2015 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 11.8992 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) -149.4154 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -10.9839 -DE/DX = 0.0 ! ! D5 D(3,1,5,6) 32.5557 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 170.9873 -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 0.193840D+01 0.492691D+01 0.164344D+02 x -0.811331D+00 -0.206220D+01 -0.687875D+01 y -0.136370D+00 -0.346619D+00 -0.115620D+01 z -0.175514D+01 -0.446112D+01 -0.148807D+02 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 0.296169D+02 0.438877D+01 0.488316D+01 aniso 0.133456D+02 0.197761D+01 0.220039D+01 xx 0.314715D+02 0.466359D+01 0.518895D+01 yx -0.442418D+00 -0.655595D-01 -0.729448D-01 yy 0.212112D+02 0.314318D+01 0.349726D+01 zx 0.498900D+00 0.739294D-01 0.822575D-01 zy -0.646998D+00 -0.958751D-01 -0.106675D+00 zz 0.361679D+02 0.535952D+01 0.596327D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01522188 0.03863532 0.07623920 8 -0.94667964 0.24428952 -1.96637567 8 2.57562980 0.07520413 0.34916031 1 3.07313424 -0.50707537 2.00477267 7 -1.30792526 -0.32704973 2.30027690 1 -0.58451054 0.36636181 3.92292820 1 -3.18925403 -0.07786300 2.10921501 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.193840D+01 0.492691D+01 0.164344D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.193840D+01 0.492691D+01 0.164344D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.296169D+02 0.438877D+01 0.488316D+01 aniso 0.133456D+02 0.197761D+01 0.220039D+01 xx 0.319166D+02 0.472955D+01 0.526234D+01 yx -0.136390D+00 -0.202109D-01 -0.224876D-01 yy 0.213932D+02 0.317015D+01 0.352727D+01 zx 0.144321D+01 0.213861D+00 0.237952D+00 zy -0.180612D+01 -0.267639D+00 -0.297788D+00 zz 0.355407D+02 0.526659D+01 0.585988D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N anti-carbamic acid (2) C1\\0,1\C,-0.0092558876 ,-0.0233545959,-0.0384631352\O,-0.0173694296,-0.047989178,1.1609636197 \O,1.1609308207,-0.0737546266,-0.7349797338\H,1.0285281751,0.167869146 7,-1.6601358628\N,-1.1406552061,0.0976771106,-0.8246579332\H,-1.146769 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VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 3 minutes 37.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 37.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 12:02:05 2024.