Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634847/Gau-165370.inp" -scrdir="/scratch/webmo-5066/634847/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 165372. 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 10-Jan-2024 ****************************************** --------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity --------------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- CH3O2N carbamic acid C1 O-atom insertion ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.21088 B2 1.35809 B3 1.00609 B4 1.00877 B5 1.10542 B6 4.197 A1 124.8282 A2 121.30301 A3 119.35676 A4 122.64024 A5 60.43945 D1 180. D2 0. D3 180. D4 180. Add virtual bond connecting atoms O7 and O2 Dist= 7.09D+00. Add virtual bond connecting atoms O7 and H6 Dist= 7.20D+00. The following ModRedundant input section has been read: B 1 7 S 20 -0.140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2109 estimate D2E/DX2 ! ! R2 R(1,3) 1.3581 estimate D2E/DX2 ! ! R3 R(1,6) 1.1054 estimate D2E/DX2 ! ! R4 R(1,7) 4.197 Scan ! ! R5 R(2,7) 3.7506 estimate D2E/DX2 ! ! R6 R(3,4) 1.0061 estimate D2E/DX2 ! ! R7 R(3,5) 1.0088 estimate D2E/DX2 ! ! R8 R(6,7) 3.8091 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.8282 estimate D2E/DX2 ! ! A2 A(2,1,6) 122.6402 estimate D2E/DX2 ! ! A3 A(3,1,6) 112.5316 estimate D2E/DX2 ! ! A4 A(1,2,7) 103.2508 estimate D2E/DX2 ! ! A5 A(1,3,4) 121.303 estimate D2E/DX2 ! ! A6 A(1,3,5) 119.3568 estimate D2E/DX2 ! ! A7 A(4,3,5) 119.3402 estimate D2E/DX2 ! ! A8 A(1,6,7) 102.9242 estimate D2E/DX2 ! ! A9 A(2,7,6) 31.1847 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,7,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,7,2) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 21 Number of steps in this run= 37 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 1.210881 3 7 0 1.114815 0.000000 -0.775630 4 1 0 1.052953 0.000000 -1.779812 5 1 0 2.022914 0.000000 -0.336344 6 1 0 -0.930843 0.000000 -0.596221 7 8 0 -3.650697 0.000000 2.070561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210881 0.000000 3 N 1.358092 2.277947 0.000000 4 H 2.067956 3.170640 1.006085 0.000000 5 H 2.050685 2.546780 1.008770 1.739087 0.000000 6 H 1.105418 2.032753 2.053510 2.310051 2.965167 7 O 4.197000 3.750551 5.550757 6.078626 6.163039 6 7 6 H 0.000000 7 O 3.809111 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 29.0830262 1.8607561 1.7488624 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 94.1721515239 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.68D-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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 19 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -244.951966474 A.U. after 25 cycles NFock= 25 Conv=0.85D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.23191 -19.13503 -14.37122 -10.30334 -1.07747 Alpha occ. eigenvalues -- -0.94355 -0.91440 -0.65818 -0.58900 -0.51466 Alpha occ. eigenvalues -- -0.45346 -0.44061 -0.33397 -0.33366 -0.31207 Alpha occ. eigenvalues -- -0.29682 Alpha virt. eigenvalues -- -0.25593 -0.01701 -0.01633 0.01611 0.04278 Alpha virt. eigenvalues -- 0.05336 0.07914 0.08429 0.11391 0.12639 Alpha virt. eigenvalues -- 0.13588 0.16620 0.17387 0.18954 0.19014 Alpha virt. eigenvalues -- 0.21476 0.23014 0.23780 0.24028 0.28645 Alpha virt. eigenvalues -- 0.29434 0.33762 0.40861 0.46289 0.48103 Alpha virt. eigenvalues -- 0.49794 0.56436 0.60600 0.63773 0.65968 Alpha virt. eigenvalues -- 0.66646 0.73036 0.77725 0.78490 0.86479 Alpha virt. eigenvalues -- 0.91104 0.95142 1.00311 1.01068 1.01122 Alpha virt. eigenvalues -- 1.02762 1.05800 1.08192 1.12338 1.20371 Alpha virt. eigenvalues -- 1.26318 1.29520 1.30227 1.37350 1.44671 Alpha virt. eigenvalues -- 1.44816 1.46952 1.47500 1.48154 1.48410 Alpha virt. eigenvalues -- 1.51901 1.55971 1.66464 1.70936 1.73207 Alpha virt. eigenvalues -- 1.74152 1.78375 1.88484 2.03638 2.06685 Alpha virt. eigenvalues -- 2.17951 2.25721 2.42119 2.49870 2.57430 Alpha virt. eigenvalues -- 2.64898 2.74077 2.75504 2.79270 3.10037 Alpha virt. eigenvalues -- 3.19957 3.29211 3.33993 3.35001 3.38607 Alpha virt. eigenvalues -- 3.67675 3.80479 3.90717 4.78261 4.80533 Alpha virt. eigenvalues -- 4.86534 4.87742 4.88479 4.89492 4.91208 Alpha virt. eigenvalues -- 4.99434 5.00743 5.12380 5.29161 5.43637 Alpha virt. eigenvalues -- 6.02116 6.61752 6.61966 6.63372 6.66098 Alpha virt. eigenvalues -- 6.66132 6.77960 6.82271 6.99699 7.18533 Alpha virt. eigenvalues -- 7.21244 24.02675 35.55509 49.63804 49.93865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.524038 0.420599 0.369291 -0.007430 -0.008177 0.443046 2 O 0.420599 8.120545 -0.109570 0.005348 0.016965 -0.039274 3 N 0.369291 -0.109570 6.479360 0.343828 0.339149 -0.122381 4 H -0.007430 0.005348 0.343828 0.445817 -0.018608 0.004537 5 H -0.008177 0.016965 0.339149 -0.018608 0.426562 0.009862 6 H 0.443046 -0.039274 -0.122381 0.004537 0.009862 0.602189 7 O 0.005375 0.006738 0.000686 -0.000010 -0.000017 -0.001472 7 1 C 0.005375 2 O 0.006738 3 N 0.000686 4 H -0.000010 5 H -0.000017 6 H -0.001472 7 O 8.084516 Mulliken charges: 1 1 C 0.253257 2 O -0.421352 3 N -0.300363 4 H 0.226519 5 H 0.234263 6 H 0.103493 7 O -0.095817 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.356750 2 O -0.421352 3 N 0.160419 7 O -0.095817 Electronic spatial extent (au): = 682.0979 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0827 Y= 0.0000 Z= -4.6859 Tot= 5.6090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8853 YY= -25.2316 ZZ= -26.5043 XY= 0.0000 XZ= 2.7496 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3218 YY= -0.0245 ZZ= -1.2973 XY= 0.0000 XZ= 2.7496 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.1077 YYY= 0.0000 ZZZ= -57.4845 XYY= 14.5309 XXY= 0.0000 XXZ= -25.6797 XZZ= 26.4399 YZZ= 0.0000 YYZ= -12.9504 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.1878 YYYY= -24.7036 ZZZZ= -265.5454 XXXY= -0.0000 XXXZ= 159.3007 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 168.7886 ZZZY= -0.0000 XXYY= -103.5069 XXZZ= -159.6054 YYZZ= -49.8244 XXYZ= -0.0000 YYXZ= 54.6715 ZZXY= 0.0000 N-N= 9.417215152390D+01 E-N=-7.648468124463D+02 KE= 2.441297842400D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001903178 0.000000000 -0.011192348 2 8 -0.002285772 0.000000000 0.005713248 3 7 -0.002782190 -0.000000000 0.004401775 4 1 -0.000500772 0.000000000 0.000066971 5 1 0.000376485 -0.000000000 -0.000149055 6 1 0.000406344 -0.000000000 0.001997924 7 8 0.002882729 -0.000000000 -0.000838515 ------------------------------------------------------------------- Cartesian Forces: Max 0.011192348 RMS 0.003143112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005023158 RMS 0.001562919 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01896 0.02246 0.02246 0.02383 0.05455 Eigenvalues --- 0.09376 0.16000 0.16000 0.20701 0.32186 Eigenvalues --- 0.46179 0.46634 0.53335 0.940521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.17558061D-04 EMin= 1.89647931D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01105922 RMS(Int)= 0.00006867 Iteration 2 RMS(Cart)= 0.00007099 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28823 0.00502 0.00000 0.00619 0.00620 2.29443 R2 2.56642 -0.00485 0.00000 -0.00910 -0.00910 2.55733 R3 2.08894 -0.00146 0.00000 -0.00456 -0.00455 2.08438 R4 7.93118 -0.00024 0.00000 0.00000 0.00000 7.93118 R5 7.08752 -0.00269 0.00000 -0.03327 -0.03327 7.05425 R6 1.90123 -0.00004 0.00000 -0.00008 -0.00008 1.90115 R7 1.90630 0.00027 0.00000 0.00059 0.00059 1.90689 R8 7.19818 -0.00007 0.00000 0.00853 0.00852 7.20670 A1 2.17866 -0.00133 0.00000 -0.00394 -0.00395 2.17472 A2 2.14048 -0.00067 0.00000 -0.01061 -0.01059 2.12988 A3 1.96405 0.00199 0.00000 0.01455 0.01454 1.97859 A4 1.80207 -0.00007 0.00000 0.01451 0.01453 1.81660 A5 2.11714 -0.00083 0.00000 -0.00517 -0.00517 2.11197 A6 2.08317 0.00070 0.00000 0.00436 0.00436 2.08752 A7 2.08288 0.00013 0.00000 0.00081 0.00081 2.08369 A8 1.79637 0.00027 0.00000 -0.00331 -0.00331 1.79305 A9 0.54428 0.00046 0.00000 -0.00059 -0.00062 0.54365 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005058 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.023916 0.001800 NO RMS Displacement 0.011054 0.001200 NO Predicted change in Energy=-1.089086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003309 -0.000000 -0.012122 2 8 0 -0.012656 -0.000000 1.202002 3 7 0 1.116479 0.000000 -0.772017 4 1 0 1.061125 -0.000000 -1.776537 5 1 0 2.021634 -0.000000 -0.325985 6 1 0 -0.933843 -0.000000 -0.604350 7 8 0 -3.640287 0.000000 2.082445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214160 0.000000 3 N 1.353279 2.274136 0.000000 4 H 2.060626 3.166181 1.006044 0.000000 5 H 2.049123 2.544225 1.009084 1.739735 0.000000 6 H 1.103008 2.027682 2.057165 2.313854 2.968557 7 O 4.197001 3.732946 5.547501 6.082353 6.152876 6 7 6 H 0.000000 7 O 3.813621 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Rotational constants (GHZ): 29.8353349 1.8631837 1.7536690 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 94.2573924956 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.003683 0.000000 -0.003568 Rot= 0.999999 -0.000000 -0.001105 0.000000 Ang= -0.13 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.952132507 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529647 0.000000000 -0.002984812 2 8 -0.002372242 0.000000000 0.002704217 3 7 -0.001335794 -0.000000000 0.001183116 4 1 0.000032992 -0.000000000 -0.000154203 5 1 -0.000111451 -0.000000000 -0.000024904 6 1 0.000268395 -0.000000000 0.000182236 7 8 0.002988453 -0.000000000 -0.000905650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988453 RMS 0.001294830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304557 RMS 0.000720498 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.66D-04 DEPred=-1.09D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 5.0454D-01 1.3179D-01 Trust test= 1.52D+00 RLast= 4.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01912 0.02246 0.02246 0.02369 0.02535 Eigenvalues --- 0.08724 0.16000 0.16505 0.23047 0.32695 Eigenvalues --- 0.46236 0.46622 0.52469 0.900961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.70207441D-05 EMin= 1.91198200D-02 Quartic linear search produced a step of 1.10686. Iteration 1 RMS(Cart)= 0.02180364 RMS(Int)= 0.00024375 Iteration 2 RMS(Cart)= 0.00021096 RMS(Int)= 0.00006020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006020 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29443 0.00215 0.00686 0.00245 0.00938 2.30381 R2 2.55733 -0.00173 -0.01007 -0.00084 -0.01091 2.54642 R3 2.08438 -0.00041 -0.00504 -0.00018 -0.00519 2.07919 R4 7.93118 -0.00078 0.00000 0.00000 -0.00000 7.93118 R5 7.05425 -0.00230 -0.03682 -0.03617 -0.07294 6.98130 R6 1.90115 0.00015 -0.00009 0.00074 0.00065 1.90180 R7 1.90689 -0.00011 0.00066 -0.00090 -0.00024 1.90665 R8 7.20670 -0.00002 0.00943 0.01965 0.02905 7.23575 A1 2.17472 -0.00004 -0.00437 0.00665 0.00226 2.17698 A2 2.12988 -0.00014 -0.01173 -0.00634 -0.01801 2.11187 A3 1.97859 0.00018 0.01609 -0.00031 0.01575 1.99434 A4 1.81660 0.00017 0.01608 0.01691 0.03316 1.84976 A5 2.11197 0.00007 -0.00572 0.00433 -0.00138 2.11059 A6 2.08752 -0.00006 0.00482 -0.00368 0.00114 2.08867 A7 2.08369 -0.00001 0.00090 -0.00066 0.00024 2.08393 A8 1.79305 -0.00031 -0.00367 -0.01023 -0.01389 1.77917 A9 0.54365 0.00028 -0.00069 -0.00034 -0.00126 0.54239 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.055823 0.001800 NO RMS Displacement 0.021819 0.001200 NO Predicted change in Energy=-1.120241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008759 0.000000 -0.030703 2 8 0 -0.042196 -0.000000 1.187964 3 7 0 1.119302 0.000000 -0.767758 4 1 0 1.080104 0.000000 -1.773384 5 1 0 2.016939 0.000000 -0.307062 6 1 0 -0.935955 -0.000000 -0.623053 7 8 0 -3.620292 0.000000 2.107432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219126 0.000000 3 N 1.347505 2.274627 0.000000 4 H 2.054886 3.166881 1.006389 0.000000 5 H 2.044463 2.544630 1.008957 1.740046 0.000000 6 H 1.100259 2.019551 2.060345 2.321154 2.969754 7 O 4.196999 3.694346 5.543507 6.095445 6.132550 6 7 6 H 0.000000 7 O 3.828996 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 31.3668640 1.8669008 1.7620279 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 94.3531724415 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.009287 0.000000 -0.004473 Rot= 0.999998 -0.000000 -0.002210 0.000000 Ang= -0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.952277850 A.U. after 17 cycles NFock= 17 Conv=0.20D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003448980 -0.000000001 0.006968257 2 8 -0.001012722 0.000000000 -0.002457129 3 7 0.000885666 0.000000000 -0.001506857 4 1 0.000243326 0.000000000 0.000075308 5 1 -0.000012044 -0.000000000 0.000097106 6 1 0.000167273 0.000000000 -0.002141575 7 8 0.003177481 -0.000000000 -0.001035112 ------------------------------------------------------------------- Cartesian Forces: Max 0.006968257 RMS 0.002028685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002768714 RMS 0.000903396 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 1 out of 21 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 DE= -1.45D-04 DEPred=-1.12D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 5.0454D-01 2.7289D-01 Trust test= 1.30D+00 RLast= 9.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01269 0.01950 0.02246 0.02246 0.02361 Eigenvalues --- 0.09965 0.16001 0.16575 0.23182 0.33799 Eigenvalues --- 0.46265 0.46690 0.60038 1.083341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11253856D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.91766 -0.91766 Iteration 1 RMS(Cart)= 0.02229906 RMS(Int)= 0.00026160 Iteration 2 RMS(Cart)= 0.00021225 RMS(Int)= 0.00010043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010043 Iteration 1 RMS(Cart)= 0.00001338 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00001990 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00002210 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00002332 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30381 -0.00277 0.00861 -0.00495 0.00381 2.30762 R2 2.54642 0.00166 -0.01001 0.00551 -0.00450 2.54191 R3 2.07919 0.00087 -0.00477 0.00322 -0.00148 2.07771 R4 7.93118 -0.00205 -0.00000 0.00000 -0.00000 7.93118 R5 6.98130 -0.00148 -0.06694 0.00237 -0.06440 6.91690 R6 1.90180 -0.00008 0.00060 -0.00066 -0.00007 1.90173 R7 1.90665 0.00003 -0.00022 0.00056 0.00034 1.90699 R8 7.23575 0.00024 0.02666 0.01406 0.04076 7.27651 A1 2.17698 -0.00020 0.00207 -0.00254 -0.00047 2.17651 A2 2.11187 0.00106 -0.01653 0.00769 -0.00883 2.10304 A3 1.99434 -0.00086 0.01446 -0.00516 0.00930 2.00364 A4 1.84976 0.00043 0.03043 0.00019 0.03093 1.88068 A5 2.11059 0.00036 -0.00127 0.00098 -0.00029 2.11029 A6 2.08867 -0.00027 0.00105 -0.00050 0.00054 2.08921 A7 2.08393 -0.00009 0.00022 -0.00047 -0.00025 2.08368 A8 1.77917 -0.00144 -0.01274 -0.00810 -0.02078 1.75839 A9 0.54239 -0.00005 -0.00116 0.00022 -0.00132 0.54107 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002434 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.052333 0.001800 NO RMS Displacement 0.022318 0.001200 NO Predicted change in Energy=-5.564500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016127 -0.000000 -0.047029 2 8 0 -0.069890 -0.000000 1.172927 3 7 0 1.122339 -0.000000 -0.763445 4 1 0 1.100025 0.000000 -1.769551 5 1 0 2.012398 0.000000 -0.287886 6 1 0 -0.938029 -0.000000 -0.646148 7 8 0 -3.601574 0.000000 2.134568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221140 0.000000 3 N 1.345123 2.273971 0.000000 4 H 2.052529 3.166524 1.006354 0.000000 5 H 2.042774 2.543599 1.009138 1.740045 0.000000 6 H 1.099476 2.015613 2.063705 2.327166 2.972099 7 O 4.196998 3.660266 5.542006 6.111233 6.114324 6 7 6 H 0.000000 7 O 3.850564 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 33.0065857 1.8689368 1.7687828 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 94.4384960337 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.79D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.009847 -0.000000 -0.003652 Rot= 0.999997 0.000000 -0.002351 -0.000000 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.952374251 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005382728 0.000000004 0.011118083 2 8 -0.000458252 -0.000000002 -0.004205343 3 7 0.001888834 -0.000000001 -0.002643829 4 1 0.000310065 -0.000000000 -0.000003074 5 1 -0.000206364 0.000000000 0.000105825 6 1 0.000523763 -0.000000001 -0.003213235 7 8 0.003324682 -0.000000000 -0.001158426 ------------------------------------------------------------------- Cartesian Forces: Max 0.011118083 RMS 0.003118169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004443676 RMS 0.001348458 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 1 out of 21 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 DE= -9.64D-05 DEPred=-5.56D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 5.0454D-01 2.5809D-01 Trust test= 1.73D+00 RLast= 8.60D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.01992 0.02246 0.02246 0.02356 Eigenvalues --- 0.11660 0.16006 0.16539 0.23959 0.33672 Eigenvalues --- 0.46277 0.46691 0.64643 1.367651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.53720628D-04 EMin= 3.22661391D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06951536 RMS(Int)= 0.00242462 Iteration 2 RMS(Cart)= 0.00201723 RMS(Int)= 0.00069767 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00069767 Iteration 1 RMS(Cart)= 0.00013187 RMS(Int)= 0.00017527 Iteration 2 RMS(Cart)= 0.00006233 RMS(Int)= 0.00019590 Iteration 3 RMS(Cart)= 0.00002946 RMS(Int)= 0.00021755 Iteration 4 RMS(Cart)= 0.00001392 RMS(Int)= 0.00022967 Iteration 5 RMS(Cart)= 0.00000658 RMS(Int)= 0.00023574 Iteration 6 RMS(Cart)= 0.00000311 RMS(Int)= 0.00023869 Iteration 7 RMS(Cart)= 0.00000147 RMS(Int)= 0.00024009 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00024076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30762 -0.00444 0.00761 0.00055 0.00942 2.31704 R2 2.54191 0.00304 -0.00900 -0.00023 -0.00923 2.53268 R3 2.07771 0.00115 -0.00296 -0.00048 -0.00293 2.07478 R4 7.93118 -0.00270 -0.00000 0.00000 -0.00000 7.93118 R5 6.91690 -0.00114 -0.12881 -0.06727 -0.19450 6.72240 R6 1.90173 -0.00000 -0.00013 0.00017 0.00004 1.90177 R7 1.90699 -0.00013 0.00068 -0.00018 0.00051 1.90750 R8 7.27651 0.00041 0.08152 0.06090 0.14313 7.41964 A1 2.17651 0.00009 -0.00093 0.00052 -0.00022 2.17629 A2 2.10304 0.00163 -0.01766 -0.00074 -0.01880 2.08424 A3 2.00364 -0.00172 0.01859 0.00022 0.01901 2.02265 A4 1.88068 0.00045 0.06185 0.03356 0.09755 1.97823 A5 2.11029 0.00051 -0.00059 0.00077 0.00018 2.11047 A6 2.08921 -0.00044 0.00109 -0.00086 0.00023 2.08944 A7 2.08368 -0.00008 -0.00050 0.00009 -0.00041 2.08327 A8 1.75839 -0.00192 -0.04155 -0.03131 -0.07211 1.68628 A9 0.54107 -0.00016 -0.00264 -0.00151 -0.00665 0.53443 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003966 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.162294 0.001800 NO RMS Displacement 0.069753 0.001200 NO Predicted change in Energy=-1.914356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039214 0.000000 -0.094788 2 8 0 -0.155772 -0.000000 1.125787 3 7 0 1.130281 -0.000000 -0.749401 4 1 0 1.159850 -0.000000 -1.755340 5 1 0 1.995090 -0.000000 -0.228816 6 1 0 -0.939973 0.000000 -0.722541 7 8 0 -3.541119 -0.000000 2.218534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226127 0.000000 3 N 1.340238 2.273821 0.000000 4 H 2.048216 3.167294 1.006373 0.000000 5 H 2.038715 2.541881 1.009407 1.740086 0.000000 6 H 1.097926 2.007807 2.070429 2.340071 2.976300 7 O 4.196998 3.557340 5.534494 6.155549 6.053027 6 7 6 H 0.000000 7 O 3.926306 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 38.7967676 1.8761662 1.7896222 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 94.6817603976 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.030516 0.000000 -0.010805 Rot= 0.999973 -0.000000 -0.007414 -0.000000 Ang= -0.85 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.952628799 A.U. after 18 cycles NFock= 18 Conv=0.17D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010563552 -0.000000008 0.020023277 2 8 0.001346376 0.000000003 -0.008564672 3 7 0.004118697 0.000000002 -0.004584979 4 1 0.000392115 0.000000001 -0.000053486 5 1 -0.000461761 -0.000000000 0.000098181 6 1 0.001423588 0.000000003 -0.005330405 7 8 0.003744539 0.000000000 -0.001587915 ------------------------------------------------------------------- Cartesian Forces: Max 0.020023277 RMS 0.005661207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008586776 RMS 0.002432915 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.55D-04 DEPred=-1.91D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1595D-01 Trust test= 1.33D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.02108 0.02246 0.02246 0.02373 Eigenvalues --- 0.12827 0.16013 0.16484 0.24015 0.33460 Eigenvalues --- 0.46280 0.46693 0.63979 1.468311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.73881816D-04 EMin= 1.68334150D-03 Quartic linear search produced a step of 0.89488. Iteration 1 RMS(Cart)= 0.08759454 RMS(Int)= 0.01583633 Iteration 2 RMS(Cart)= 0.01699312 RMS(Int)= 0.00201800 Iteration 3 RMS(Cart)= 0.00010011 RMS(Int)= 0.00201461 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00201461 Iteration 1 RMS(Cart)= 0.00040810 RMS(Int)= 0.00053803 Iteration 2 RMS(Cart)= 0.00019351 RMS(Int)= 0.00060137 Iteration 3 RMS(Cart)= 0.00009175 RMS(Int)= 0.00066806 Iteration 4 RMS(Cart)= 0.00004350 RMS(Int)= 0.00070554 Iteration 5 RMS(Cart)= 0.00002062 RMS(Int)= 0.00072439 Iteration 6 RMS(Cart)= 0.00000978 RMS(Int)= 0.00073355 Iteration 7 RMS(Cart)= 0.00000464 RMS(Int)= 0.00073794 Iteration 8 RMS(Cart)= 0.00000220 RMS(Int)= 0.00074003 Iteration 9 RMS(Cart)= 0.00000104 RMS(Int)= 0.00074102 Iteration 10 RMS(Cart)= 0.00000049 RMS(Int)= 0.00074149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31704 -0.00859 0.00843 -0.00020 0.01271 2.32975 R2 2.53268 0.00575 -0.00826 0.00014 -0.00812 2.52456 R3 2.07478 0.00163 -0.00262 -0.00025 -0.00175 2.07303 R4 7.93118 -0.00447 -0.00000 0.00000 0.00000 7.93118 R5 6.72240 -0.00022 -0.17405 -0.10111 -0.26987 6.45253 R6 1.90177 0.00007 0.00003 -0.00004 -0.00001 1.90176 R7 1.90750 -0.00035 0.00046 0.00009 0.00054 1.90805 R8 7.41964 0.00075 0.12808 0.09935 0.22930 7.64894 A1 2.17629 0.00040 -0.00019 -0.00108 -0.00062 2.17567 A2 2.08424 0.00287 -0.01682 0.00062 -0.01750 2.06674 A3 2.02265 -0.00327 0.01701 0.00045 0.01812 2.04077 A4 1.97823 0.00063 0.08729 0.05409 0.14748 2.12571 A5 2.11047 0.00070 0.00016 0.00087 0.00103 2.11150 A6 2.08944 -0.00066 0.00020 -0.00078 -0.00058 2.08886 A7 2.08327 -0.00004 -0.00037 -0.00008 -0.00045 2.08283 A8 1.68628 -0.00300 -0.06453 -0.04971 -0.11234 1.57395 A9 0.53443 -0.00049 -0.00595 -0.00500 -0.01764 0.51679 D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D10 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007610 0.000450 NO RMS Force 0.002166 0.000300 NO Maximum Displacement 0.235674 0.001800 NO RMS Displacement 0.103448 0.001200 NO Predicted change in Energy=-2.208891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073056 -0.000000 -0.162380 2 8 0 -0.280485 -0.000000 1.052897 3 7 0 1.138005 -0.000000 -0.726352 4 1 0 1.243364 0.000000 -1.727188 5 1 0 1.961580 0.000000 -0.142223 6 1 0 -0.936303 -0.000000 -0.839296 7 8 0 -3.443962 0.000000 2.337977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.232852 0.000000 3 N 1.335939 2.275487 0.000000 4 H 2.044892 3.170329 1.006366 0.000000 5 H 2.034735 2.540702 1.009694 1.740100 0.000000 6 H 1.097001 2.002621 2.077381 2.353572 2.980543 7 O 4.196999 3.414530 5.512217 6.204563 5.947375 6 7 6 H 0.000000 7 O 4.047644 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 49.2591383 1.8914913 1.8215461 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 95.0114782825 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.98D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.042928 -0.000000 -0.018181 Rot= 0.999938 0.000000 -0.011142 0.000000 Ang= -1.28 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.952909647 A.U. after 18 cycles NFock= 18 Conv=0.51D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017570292 0.000000006 0.029362991 2 8 0.004514597 -0.000000002 -0.014496448 3 7 0.006235468 -0.000000001 -0.005572220 4 1 0.000400973 -0.000000000 -0.000106653 5 1 -0.000685829 -0.000000001 0.000032368 6 1 0.002854344 -0.000000002 -0.006870492 7 8 0.004250739 -0.000000000 -0.002349546 ------------------------------------------------------------------- Cartesian Forces: Max 0.029362991 RMS 0.008593861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014057258 RMS 0.003711239 Search for a local minimum. Step number 6 out of a maximum of 37 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.81D-04 DEPred=-2.21D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.4853D-01 1.2036D+00 Trust test= 1.27D+00 RLast= 4.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.02163 0.02246 0.02246 0.02524 Eigenvalues --- 0.13318 0.16019 0.16453 0.23597 0.33086 Eigenvalues --- 0.46279 0.46689 0.58542 1.427951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.86847145D-04 EMin= 1.47005996D-03 Quartic linear search produced a step of 0.28014. Iteration 1 RMS(Cart)= 0.07826715 RMS(Int)= 0.00330136 Iteration 2 RMS(Cart)= 0.00259547 RMS(Int)= 0.00140531 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00140531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140531 Iteration 1 RMS(Cart)= 0.00029421 RMS(Int)= 0.00038306 Iteration 2 RMS(Cart)= 0.00013985 RMS(Int)= 0.00042817 Iteration 3 RMS(Cart)= 0.00006648 RMS(Int)= 0.00047579 Iteration 4 RMS(Cart)= 0.00003160 RMS(Int)= 0.00050263 Iteration 5 RMS(Cart)= 0.00001502 RMS(Int)= 0.00051617 Iteration 6 RMS(Cart)= 0.00000714 RMS(Int)= 0.00052277 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00052593 Iteration 8 RMS(Cart)= 0.00000161 RMS(Int)= 0.00052745 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.00052817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32975 -0.01406 0.00356 -0.00120 0.00595 2.33571 R2 2.52456 0.00778 -0.00228 0.00176 -0.00051 2.52404 R3 2.07303 0.00159 -0.00049 -0.00000 0.00008 2.07311 R4 7.93118 -0.00701 0.00000 0.00000 -0.00000 7.93118 R5 6.45253 0.00133 -0.07560 -0.11137 -0.18288 6.26965 R6 1.90176 0.00015 -0.00000 -0.00007 -0.00007 1.90168 R7 1.90805 -0.00054 0.00015 0.00005 0.00020 1.90825 R8 7.64894 0.00097 0.06423 0.12824 0.19354 7.84248 A1 2.17567 0.00047 -0.00017 -0.00232 -0.00204 2.17363 A2 2.06674 0.00410 -0.00490 0.00530 -0.00050 2.06624 A3 2.04077 -0.00457 0.00508 -0.00298 0.00255 2.04332 A4 2.12571 0.00115 0.04132 0.06748 0.11299 2.23871 A5 2.11150 0.00076 0.00029 0.00119 0.00148 2.11298 A6 2.08886 -0.00078 -0.00016 -0.00123 -0.00139 2.08746 A7 2.08283 0.00002 -0.00013 0.00004 -0.00009 2.08274 A8 1.57395 -0.00419 -0.03147 -0.06191 -0.09241 1.48153 A9 0.51679 -0.00106 -0.00494 -0.01087 -0.02008 0.49671 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D8 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.012087 0.000450 NO RMS Force 0.003272 0.000300 NO Maximum Displacement 0.174991 0.001800 NO RMS Displacement 0.078919 0.001200 NO Predicted change in Energy=-2.137496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099666 0.000000 -0.210653 2 8 0 -0.371789 0.000000 0.995023 3 7 0 1.140298 -0.000000 -0.707133 4 1 0 1.301953 -0.000000 -1.700392 5 1 0 1.929742 0.000000 -0.077469 6 1 0 -0.926290 0.000000 -0.931898 7 8 0 -3.365105 -0.000000 2.425956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236003 0.000000 3 N 1.335666 2.276783 0.000000 4 H 2.045449 3.172802 1.006328 0.000000 5 H 2.033774 2.539150 1.009802 1.740115 0.000000 6 H 1.097042 2.005117 2.078775 2.357043 2.981102 7 O 4.196998 3.317757 5.487704 6.229621 5.856837 6 7 6 H 0.000000 7 O 4.150060 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 58.0556994 1.9064397 1.8458262 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 95.2464458764 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 9.04D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.031194 0.000000 -0.015343 Rot= 0.999962 0.000000 -0.008683 -0.000000 Ang= -0.99 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.953217930 A.U. after 22 cycles NFock= 22 Conv=0.51D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020284881 -0.000000013 0.032027788 2 8 0.006512948 0.000000006 -0.017310073 3 7 0.006324165 0.000000004 -0.004950949 4 1 0.000317884 0.000000001 -0.000140677 5 1 -0.000724765 -0.000000001 -0.000053842 6 1 0.003409734 0.000000004 -0.006608105 7 8 0.004444916 0.000000000 -0.002964142 ------------------------------------------------------------------- Cartesian Forces: Max 0.032027788 RMS 0.009582488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016482125 RMS 0.004176148 Search for a local minimum. Step number 7 out of a maximum of 37 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.08D-04 DEPred=-2.14D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.4270D+00 9.1321D-01 Trust test= 1.44D+00 RLast= 3.04D-01 DXMaxT set to 9.13D-01 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.02152 0.02246 0.02246 0.02693 Eigenvalues --- 0.09915 0.16009 0.16429 0.22595 0.32739 Eigenvalues --- 0.46281 0.46668 0.50484 1.012891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.34386462D-04 EMin= 1.62158834D-03 Quartic linear search produced a step of 0.76290. Iteration 1 RMS(Cart)= 0.08142601 RMS(Int)= 0.01075047 Iteration 2 RMS(Cart)= 0.01232873 RMS(Int)= 0.00223532 Iteration 3 RMS(Cart)= 0.00006275 RMS(Int)= 0.00223423 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00223423 Iteration 1 RMS(Cart)= 0.00046978 RMS(Int)= 0.00059785 Iteration 2 RMS(Cart)= 0.00022388 RMS(Int)= 0.00066827 Iteration 3 RMS(Cart)= 0.00010669 RMS(Int)= 0.00074283 Iteration 4 RMS(Cart)= 0.00005084 RMS(Int)= 0.00078497 Iteration 5 RMS(Cart)= 0.00002422 RMS(Int)= 0.00080628 Iteration 6 RMS(Cart)= 0.00001154 RMS(Int)= 0.00081669 Iteration 7 RMS(Cart)= 0.00000550 RMS(Int)= 0.00082170 Iteration 8 RMS(Cart)= 0.00000262 RMS(Int)= 0.00082410 Iteration 9 RMS(Cart)= 0.00000125 RMS(Int)= 0.00082525 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00082580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33571 -0.01648 0.00454 -0.01212 -0.00120 2.33451 R2 2.52404 0.00741 -0.00039 0.01405 0.01366 2.53770 R3 2.07311 0.00131 0.00006 0.00378 0.00452 2.07763 R4 7.93118 -0.00831 -0.00000 0.00000 0.00000 7.93118 R5 6.26965 0.00236 -0.13952 -0.04711 -0.17974 6.08991 R6 1.90168 0.00019 -0.00005 -0.00020 -0.00025 1.90143 R7 1.90825 -0.00060 0.00015 -0.00053 -0.00037 1.90788 R8 7.84248 0.00071 0.14765 0.12017 0.26905 8.11152 A1 2.17363 0.00043 -0.00156 -0.00201 -0.00305 2.17058 A2 2.06624 0.00431 -0.00038 0.02826 0.02683 2.09306 A3 2.04332 -0.00474 0.00194 -0.02625 -0.02378 2.01954 A4 2.23871 0.00159 0.08620 0.03817 0.13055 2.36925 A5 2.11298 0.00063 0.00113 0.00313 0.00426 2.11725 A6 2.08746 -0.00071 -0.00106 -0.00352 -0.00458 2.08288 A7 2.08274 0.00008 -0.00007 0.00038 0.00032 2.08305 A8 1.48153 -0.00452 -0.07050 -0.05715 -0.12631 1.35523 A9 0.49671 -0.00138 -0.01532 -0.00928 -0.03107 0.46564 D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013762 0.000450 NO RMS Force 0.003612 0.000300 NO Maximum Displacement 0.221827 0.001800 NO RMS Displacement 0.092956 0.001200 NO Predicted change in Energy=-5.662834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134846 0.000000 -0.259978 2 8 0 -0.474518 0.000000 0.927775 3 7 0 1.139349 -0.000000 -0.683989 4 1 0 1.364043 0.000000 -1.664774 5 1 0 1.886632 0.000000 -0.005116 6 1 0 -0.900188 -0.000000 -1.049283 7 8 0 -3.271329 0.000000 2.528799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.235368 0.000000 3 N 1.342893 2.280867 0.000000 4 H 2.054293 3.178304 1.006193 0.000000 5 H 2.037481 2.538762 1.009604 1.739990 0.000000 6 H 1.099432 2.022363 2.071993 2.346396 2.976013 7 O 4.196999 3.222643 5.456747 6.250818 5.746762 6 7 6 H 0.000000 7 O 4.292433 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 67.0525296 1.9244952 1.8708008 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 95.4263047546 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 9.01D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.037444 -0.000000 -0.016344 Rot= 0.999945 0.000000 -0.010448 -0.000000 Ang= -1.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.953908503 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015570243 -0.000000003 0.026420867 2 8 0.007188115 0.000000001 -0.018299980 3 7 0.001893755 0.000000001 -0.001014264 4 1 -0.000120405 -0.000000000 -0.000196902 5 1 -0.000355754 -0.000000000 -0.000175142 6 1 0.002586934 0.000000001 -0.003132797 7 8 0.004377598 0.000000000 -0.003601783 ------------------------------------------------------------------- Cartesian Forces: Max 0.026420867 RMS 0.008107966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016957858 RMS 0.003884332 Search for a local minimum. Step number 8 out of a maximum of 37 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.91D-04 DEPred=-5.66D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 1.5358D+00 1.1233D+00 Trust test= 1.22D+00 RLast= 3.74D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02137 0.02246 0.02246 0.02893 Eigenvalues --- 0.05971 0.16003 0.16480 0.22390 0.32862 Eigenvalues --- 0.46276 0.46645 0.48123 0.846451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.56205812D-04 EMin= 2.29752701D-03 Quartic linear search produced a step of 0.60214. Iteration 1 RMS(Cart)= 0.03820975 RMS(Int)= 0.00146109 Iteration 2 RMS(Cart)= 0.00075467 RMS(Int)= 0.00117763 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00117763 Iteration 1 RMS(Cart)= 0.00022928 RMS(Int)= 0.00028918 Iteration 2 RMS(Cart)= 0.00010943 RMS(Int)= 0.00032325 Iteration 3 RMS(Cart)= 0.00005223 RMS(Int)= 0.00035938 Iteration 4 RMS(Cart)= 0.00002493 RMS(Int)= 0.00037984 Iteration 5 RMS(Cart)= 0.00001190 RMS(Int)= 0.00039020 Iteration 6 RMS(Cart)= 0.00000568 RMS(Int)= 0.00039527 Iteration 7 RMS(Cart)= 0.00000271 RMS(Int)= 0.00039772 Iteration 8 RMS(Cart)= 0.00000129 RMS(Int)= 0.00039890 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00039946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33451 -0.01696 -0.00072 -0.02268 -0.02002 2.31448 R2 2.53770 0.00178 0.00822 0.00704 0.01526 2.55296 R3 2.07763 0.00030 0.00272 0.00185 0.00494 2.08256 R4 7.93118 -0.00822 0.00000 0.00000 -0.00000 7.93118 R5 6.08991 0.00296 -0.10823 0.06458 -0.04009 6.04982 R6 1.90143 0.00016 -0.00015 -0.00002 -0.00017 1.90126 R7 1.90788 -0.00038 -0.00022 -0.00067 -0.00090 1.90698 R8 8.11152 -0.00043 0.16200 -0.01089 0.15146 8.26299 A1 2.17058 -0.00034 -0.00183 -0.00190 -0.00359 2.16699 A2 2.09306 0.00297 0.01615 0.02411 0.03998 2.13305 A3 2.01954 -0.00263 -0.01432 -0.02221 -0.03639 1.98315 A4 2.36925 0.00256 0.07861 -0.03522 0.04654 2.41579 A5 2.11725 -0.00013 0.00257 -0.00151 0.00106 2.11830 A6 2.08288 -0.00004 -0.00276 0.00031 -0.00245 2.08044 A7 2.08305 0.00017 0.00019 0.00120 0.00139 2.08445 A8 1.35523 -0.00377 -0.07605 0.00503 -0.07046 1.28477 A9 0.46564 -0.00176 -0.01871 0.00608 -0.01606 0.44958 D1 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D7 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D10 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.013850 0.000450 NO RMS Force 0.003271 0.000300 NO Maximum Displacement 0.106247 0.001800 NO RMS Displacement 0.038335 0.001200 NO Predicted change in Energy=-4.413867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153678 0.000000 -0.272484 2 8 0 -0.509483 0.000000 0.899465 3 7 0 1.136379 -0.000000 -0.673573 4 1 0 1.381463 -0.000000 -1.649368 5 1 0 1.868026 -0.000000 0.021435 6 1 0 -0.875188 -0.000000 -1.105506 7 8 0 -3.238376 -0.000000 2.573466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224771 0.000000 3 N 1.350970 2.276689 0.000000 4 H 2.062151 3.173678 1.006102 0.000000 5 H 2.042957 2.534460 1.009130 1.740209 0.000000 6 H 1.102045 2.038051 2.057418 2.321263 2.965673 7 O 4.196999 3.201427 5.448096 6.259013 5.708608 6 7 6 H 0.000000 7 O 4.372585 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 69.5953860 1.9292052 1.8771695 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 95.5828044909 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.016934 0.000000 -0.003592 Rot= 0.999991 -0.000000 -0.004303 -0.000000 Ang= -0.49 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.954381269 A.U. after 16 cycles NFock= 16 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004330339 -0.000000027 0.010451011 2 8 0.001975988 0.000000010 -0.008437549 3 7 -0.001613962 0.000000006 0.001484921 4 1 -0.000266430 0.000000001 -0.000160253 5 1 0.000193949 -0.000000000 -0.000165741 6 1 -0.000136478 0.000000009 0.000531771 7 8 0.004177272 0.000000000 -0.003704160 ------------------------------------------------------------------- Cartesian Forces: Max 0.010451011 RMS 0.003377204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008132639 RMS 0.001928080 Search for a local minimum. Step number 9 out of a maximum of 37 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.73D-04 DEPred=-4.41D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.8891D+00 5.6558D-01 Trust test= 1.07D+00 RLast= 1.89D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.02143 0.02246 0.02246 0.02967 Eigenvalues --- 0.06725 0.16008 0.16534 0.22477 0.32846 Eigenvalues --- 0.46278 0.46673 0.48808 0.739571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.68643253D-05 EMin= 2.26158536D-03 Quartic linear search produced a step of 0.19357. Iteration 1 RMS(Cart)= 0.03071228 RMS(Int)= 0.00054815 Iteration 2 RMS(Cart)= 0.00045512 RMS(Int)= 0.00025410 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025410 Iteration 1 RMS(Cart)= 0.00005174 RMS(Int)= 0.00006447 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00007206 Iteration 3 RMS(Cart)= 0.00001181 RMS(Int)= 0.00008012 Iteration 4 RMS(Cart)= 0.00000564 RMS(Int)= 0.00008470 Iteration 5 RMS(Cart)= 0.00000269 RMS(Int)= 0.00008701 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00008815 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00008870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31448 -0.00813 -0.00388 -0.00457 -0.00765 2.30683 R2 2.55296 -0.00195 0.00295 -0.00598 -0.00303 2.54993 R3 2.08256 0.00004 0.00096 -0.00112 -0.00011 2.08245 R4 7.93118 -0.00450 -0.00000 0.00000 0.00000 7.93118 R5 6.04982 0.00026 -0.00776 -0.04125 -0.04816 6.00166 R6 1.90126 0.00009 -0.00003 0.00024 0.00021 1.90146 R7 1.90698 0.00003 -0.00017 0.00019 0.00002 1.90700 R8 8.26299 -0.00146 0.02932 0.04657 0.07592 8.33891 A1 2.16699 -0.00052 -0.00070 -0.00099 -0.00164 2.16535 A2 2.13305 0.00053 0.00774 -0.00561 0.00203 2.13508 A3 1.98315 -0.00001 -0.00704 0.00660 -0.00039 1.98276 A4 2.41579 0.00192 0.00901 0.03790 0.04761 2.46340 A5 2.11830 -0.00054 0.00020 -0.00356 -0.00336 2.11495 A6 2.08044 0.00051 -0.00047 0.00349 0.00302 2.08346 A7 2.08445 0.00003 0.00027 0.00007 0.00034 2.08478 A8 1.28477 -0.00148 -0.01364 -0.02167 -0.03534 1.24942 A9 0.44958 -0.00097 -0.00311 -0.01062 -0.01430 0.43528 D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D10 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006352 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.067177 0.001800 NO RMS Displacement 0.030927 0.001200 NO Predicted change in Energy=-5.507538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163304 -0.000000 -0.290552 2 8 0 -0.541749 -0.000000 0.870025 3 7 0 1.133758 -0.000000 -0.662601 4 1 0 1.397110 0.000000 -1.633737 5 1 0 1.852021 0.000000 0.046243 6 1 0 -0.865866 -0.000000 -1.139540 7 8 0 -3.202828 0.000000 2.603596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220721 0.000000 3 N 1.349367 2.270741 0.000000 4 H 2.058893 3.166702 1.006211 0.000000 5 H 2.043274 2.531552 1.009140 1.740483 0.000000 6 H 1.101986 2.035534 2.055715 2.316310 2.965298 7 O 4.196999 3.175942 5.428998 6.254153 5.664941 6 7 6 H 0.000000 7 O 4.412761 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.4292333 1.9401416 1.8888375 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 95.8180012769 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.48D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.010024 -0.000000 -0.009477 Rot= 0.999994 0.000000 -0.003432 0.000000 Ang= 0.39 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.954440387 A.U. after 16 cycles NFock= 16 Conv=0.11D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004099589 0.000000024 0.006508486 2 8 0.000193600 -0.000000009 -0.002616580 3 7 0.000116265 -0.000000005 -0.000150903 4 1 0.000029095 -0.000000002 -0.000032943 5 1 0.000038758 0.000000000 -0.000094305 6 1 -0.000327031 -0.000000008 0.000260419 7 8 0.004048902 -0.000000000 -0.003874174 ------------------------------------------------------------------- Cartesian Forces: Max 0.006508486 RMS 0.002156686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003245833 RMS 0.000980067 Search for a local minimum. Step number 10 out of a maximum of 37 on scan point 1 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -5.91D-05 DEPred=-5.51D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.8891D+00 3.2725D-01 Trust test= 1.07D+00 RLast= 1.09D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.02128 0.02246 0.02246 0.03024 Eigenvalues --- 0.06884 0.15996 0.16301 0.22744 0.32753 Eigenvalues --- 0.44479 0.46283 0.46690 0.603261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28157221D-05 EMin= 2.95484213D-03 Quartic linear search produced a step of 0.14969. Iteration 1 RMS(Cart)= 0.00598923 RMS(Int)= 0.00003818 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00003406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003406 Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001071 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30683 -0.00321 -0.00115 -0.00326 -0.00430 2.30253 R2 2.54993 0.00025 -0.00045 0.00180 0.00135 2.55128 R3 2.08245 0.00040 -0.00002 0.00056 0.00055 2.08300 R4 7.93118 -0.00325 0.00000 0.00000 -0.00000 7.93118 R5 6.00166 -0.00094 -0.00721 0.01737 0.01027 6.01193 R6 1.90146 0.00004 0.00003 0.00005 0.00008 1.90154 R7 1.90700 -0.00004 0.00000 -0.00011 -0.00010 1.90689 R8 8.33891 -0.00148 0.01136 -0.02384 -0.01247 8.32644 A1 2.16535 0.00004 -0.00025 0.00343 0.00319 2.16853 A2 2.13508 0.00061 0.00030 -0.00191 -0.00161 2.13346 A3 1.98276 -0.00065 -0.00006 -0.00152 -0.00157 1.98119 A4 2.46340 0.00046 0.00713 -0.01298 -0.00575 2.45765 A5 2.11495 -0.00003 -0.00050 -0.00007 -0.00058 2.11437 A6 2.08346 0.00011 0.00045 0.00062 0.00107 2.08453 A7 2.08478 -0.00007 0.00005 -0.00055 -0.00050 2.08429 A8 1.24942 -0.00086 -0.00529 0.01113 0.00583 1.25525 A9 0.43528 -0.00021 -0.00214 0.00375 0.00154 0.43682 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D7 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D8 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.013948 0.001800 NO RMS Displacement 0.005993 0.001200 NO Predicted change in Energy=-8.197197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161289 0.000000 -0.285687 2 8 0 -0.537260 0.000000 0.873302 3 7 0 1.134689 -0.000000 -0.664044 4 1 0 1.392912 -0.000000 -1.636601 5 1 0 1.857001 -0.000000 0.040594 6 1 0 -0.866701 -0.000000 -1.132689 7 8 0 -3.210209 -0.000000 2.598560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218446 0.000000 3 N 1.350079 2.271309 0.000000 4 H 2.059249 3.166255 1.006253 0.000000 5 H 2.044494 2.534934 1.009084 1.740219 0.000000 6 H 1.102278 2.032862 2.055526 2.315119 2.965662 7 O 4.196998 3.181379 5.433481 6.255022 5.676249 6 7 6 H 0.000000 7 O 4.406160 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.5060847 1.9375231 1.8864091 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 95.8211201217 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.45D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001266 0.000000 0.001896 Rot= 1.000000 -0.000000 0.000697 -0.000000 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.954447800 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003421976 -0.000000022 0.003274888 2 8 -0.000332038 0.000000008 0.000297024 3 7 -0.000081961 0.000000005 0.000092930 4 1 -0.000022806 0.000000001 0.000023393 5 1 0.000040290 -0.000000000 -0.000029557 6 1 -0.000220483 0.000000007 0.000161966 7 8 0.004038974 0.000000000 -0.003820645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038974 RMS 0.001598179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715899 RMS 0.000727532 Search for a local minimum. Step number 11 out of a maximum of 37 on scan point 1 out of 21 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 8 9 10 11 DE= -7.41D-06 DEPred=-8.20D-06 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 1.8891D+00 5.7562D-02 Trust test= 9.04D-01 RLast= 1.92D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00289 0.02133 0.02246 0.02246 0.03016 Eigenvalues --- 0.06961 0.15624 0.16114 0.22571 0.32362 Eigenvalues --- 0.46262 0.46516 0.47439 0.631321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-1.54444369D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12948 -0.12948 Iteration 1 RMS(Cart)= 0.00067731 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30253 -0.00090 -0.00056 0.00113 0.00057 2.30310 R2 2.55128 -0.00009 0.00017 -0.00075 -0.00058 2.55070 R3 2.08300 0.00032 0.00007 -0.00014 -0.00007 2.08294 R4 7.93118 -0.00272 -0.00000 0.00000 0.00000 7.93118 R5 6.01193 -0.00160 0.00133 -0.00216 -0.00083 6.01111 R6 1.90154 -0.00003 0.00001 -0.00005 -0.00004 1.90151 R7 1.90689 0.00001 -0.00001 0.00003 0.00002 1.90691 R8 8.32644 -0.00127 -0.00161 -0.00218 -0.00379 8.32264 A1 2.16853 -0.00047 0.00041 0.00010 0.00051 2.16904 A2 2.13346 0.00089 -0.00021 -0.00196 -0.00217 2.13129 A3 1.98119 -0.00042 -0.00020 0.00186 0.00166 1.98285 A4 2.45765 -0.00032 -0.00074 0.00103 0.00028 2.45793 A5 2.11437 -0.00005 -0.00007 -0.00024 -0.00032 2.11405 A6 2.08453 0.00007 0.00014 0.00032 0.00046 2.08499 A7 2.08429 -0.00002 -0.00006 -0.00008 -0.00014 2.08414 A8 1.25525 -0.00070 0.00075 0.00101 0.00176 1.25702 A9 0.43682 0.00013 0.00020 -0.00008 0.00012 0.43694 D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.002194 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-7.596422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160776 -0.000000 -0.285744 2 8 0 -0.537400 -0.000000 0.873352 3 7 0 1.134897 -0.000000 -0.664050 4 1 0 1.392780 0.000000 -1.636676 5 1 0 1.857560 0.000000 0.040244 6 1 0 -0.867593 -0.000000 -1.131528 7 8 0 -3.210327 0.000000 2.597837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.218749 0.000000 3 N 1.349772 2.271603 0.000000 4 H 2.058775 3.166360 1.006233 0.000000 5 H 2.044492 2.535725 1.009094 1.740138 0.000000 6 H 1.102244 2.031888 2.056332 2.316131 2.966396 7 O 4.196999 3.180941 5.433312 6.254574 5.676686 6 7 6 H 0.000000 7 O 4.404153 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.5344257 1.9376332 1.8865332 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 95.8201333398 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.46D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000262 -0.000000 -0.000139 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.954448635 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003993502 0.000000012 0.003770249 2 8 -0.000050545 -0.000000004 0.000065430 3 7 0.000030459 -0.000000003 -0.000008913 4 1 -0.000003421 -0.000000001 0.000003580 5 1 0.000002581 -0.000000000 -0.000010079 6 1 -0.000027763 -0.000000004 0.000004153 7 8 0.004042191 -0.000000000 -0.003824419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004042191 RMS 0.001706250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002878569 RMS 0.000766702 Search for a local minimum. Step number 12 out of a maximum of 37 on scan point 1 out of 21 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 8 9 10 11 12 DE= -8.35D-07 DEPred=-7.60D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.20D-03 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00307 0.02133 0.02246 0.02246 0.03015 Eigenvalues --- 0.06613 0.15510 0.16106 0.22527 0.32338 Eigenvalues --- 0.46271 0.46555 0.47433 0.633511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-5.90145886D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13861 -0.03416 -0.10445 Iteration 1 RMS(Cart)= 0.00071852 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30310 -0.00113 -0.00037 0.00046 0.00009 2.30319 R2 2.55070 0.00003 0.00006 -0.00004 0.00002 2.55072 R3 2.08294 0.00028 0.00005 -0.00002 0.00003 2.08297 R4 7.93118 -0.00288 0.00000 0.00000 0.00000 7.93118 R5 6.01111 -0.00149 0.00096 -0.00002 0.00094 6.01205 R6 1.90151 -0.00000 0.00000 -0.00001 -0.00001 1.90149 R7 1.90691 -0.00000 -0.00001 -0.00000 -0.00001 1.90690 R8 8.32264 -0.00121 -0.00183 -0.00007 -0.00190 8.32074 A1 2.16904 -0.00052 0.00040 -0.00024 0.00016 2.16920 A2 2.13129 0.00107 -0.00047 0.00020 -0.00027 2.13103 A3 1.98285 -0.00055 0.00007 0.00004 0.00011 1.98295 A4 2.45793 -0.00038 -0.00056 -0.00035 -0.00091 2.45702 A5 2.11405 -0.00001 -0.00010 0.00004 -0.00006 2.11399 A6 2.08499 0.00001 0.00018 -0.00008 0.00009 2.08508 A7 2.08414 -0.00000 -0.00007 0.00004 -0.00003 2.08411 A8 1.25702 -0.00081 0.00085 0.00003 0.00089 1.25790 A9 0.43694 0.00012 0.00018 0.00012 0.00029 0.43723 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D8 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-1.787714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2187 -DE/DX = -0.0011 ! ! R2 R(1,3) 1.3498 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1022 -DE/DX = 0.0003 ! ! R4 R(1,7) 4.197 -DE/DX = -0.0029 ! ! R5 R(2,7) 3.1809 -DE/DX = -0.0015 ! ! R6 R(3,4) 1.0062 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0091 -DE/DX = 0.0 ! ! R8 R(6,7) 4.4042 -DE/DX = -0.0012 ! ! A1 A(2,1,3) 124.2771 -DE/DX = -0.0005 ! ! A2 A(2,1,6) 122.1142 -DE/DX = 0.0011 ! ! A3 A(3,1,6) 113.6087 -DE/DX = -0.0006 ! ! A4 A(1,2,7) 140.8293 -DE/DX = -0.0004 ! ! A5 A(1,3,4) 121.1264 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.461 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.4127 -DE/DX = 0.0 ! ! A8 A(1,6,7) 72.0218 -DE/DX = -0.0008 ! ! A9 A(2,7,6) 25.0348 -DE/DX = 0.0001 ! ! D1 D(3,1,2,7) -180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -180.0 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02130872 RMS(Int)= 0.03632653 Iteration 2 RMS(Cart)= 0.00678024 RMS(Int)= 0.03519976 Iteration 3 RMS(Cart)= 0.00008176 RMS(Int)= 0.03519964 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.03519964 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.03519964 Iteration 1 RMS(Cart)= 0.01339388 RMS(Int)= 0.01683594 Iteration 2 RMS(Cart)= 0.00638811 RMS(Int)= 0.01881964 Iteration 3 RMS(Cart)= 0.00305283 RMS(Int)= 0.02093043 Iteration 4 RMS(Cart)= 0.00146036 RMS(Int)= 0.02212953 Iteration 5 RMS(Cart)= 0.00069892 RMS(Int)= 0.02273905 Iteration 6 RMS(Cart)= 0.00033458 RMS(Int)= 0.02303825 Iteration 7 RMS(Cart)= 0.00016018 RMS(Int)= 0.02318311 Iteration 8 RMS(Cart)= 0.00007669 RMS(Int)= 0.02325283 Iteration 9 RMS(Cart)= 0.00003672 RMS(Int)= 0.02328630 Iteration 10 RMS(Cart)= 0.00001758 RMS(Int)= 0.02330234 Iteration 11 RMS(Cart)= 0.00000842 RMS(Int)= 0.02331003 Iteration 12 RMS(Cart)= 0.00000403 RMS(Int)= 0.02331371 Iteration 13 RMS(Cart)= 0.00000193 RMS(Int)= 0.02331547 Iteration 14 RMS(Cart)= 0.00000092 RMS(Int)= 0.02331631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196058 0.000000 -0.269256 2 8 0 -0.509839 0.000000 0.849476 3 7 0 1.102875 -0.000000 -0.636279 4 1 0 1.369149 -0.000000 -1.606640 5 1 0 1.819448 0.000000 0.074207 6 1 0 -0.861842 -0.000000 -1.166872 7 8 0 -3.114590 -0.000000 2.548799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.161904 0.000000 3 N 1.349789 2.192787 0.000000 4 H 2.058753 3.092426 1.006231 0.000000 5 H 2.044561 2.454917 1.009093 1.740119 0.000000 6 H 1.117579 2.046843 2.035102 2.273921 2.954588 7 O 4.057002 3.110053 5.285048 6.113230 5.519813 6 7 6 H 0.000000 7 O 4.345237 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.2198193 2.0515282 1.9932925 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 98.0187622872 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.88D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.024461 0.000000 -0.020648 Rot= 0.999998 -0.000000 -0.002145 0.000000 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.949668137 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028990101 -0.000000010 -0.084726865 2 8 -0.042755779 0.000000003 0.091753152 3 7 0.011389166 0.000000003 -0.011420057 4 1 0.000993783 0.000000001 -0.000043326 5 1 -0.000300940 -0.000000000 -0.000194067 6 1 -0.003029986 0.000000004 0.008947536 7 8 0.004713655 0.000000000 -0.004316373 ------------------------------------------------------------------- Cartesian Forces: Max 0.091753152 RMS 0.029806601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076797111 RMS 0.017308198 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00310 0.02133 0.02246 0.02246 0.03004 Eigenvalues --- 0.06607 0.15504 0.16105 0.22505 0.32057 Eigenvalues --- 0.46271 0.46563 0.47478 0.636831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.50702016D-02 EMin= 3.10337513D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03012489 RMS(Int)= 0.00086808 Iteration 2 RMS(Cart)= 0.00089578 RMS(Int)= 0.00023546 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00023546 Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00003556 Iteration 2 RMS(Cart)= 0.00001357 RMS(Int)= 0.00003975 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00004420 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00004671 Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.00004799 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00004861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19568 0.07680 0.00000 0.12850 0.12816 2.32384 R2 2.55073 0.01480 0.00000 -0.00933 -0.00933 2.54140 R3 2.11192 -0.00423 0.00000 -0.03068 -0.03050 2.08142 R4 7.66662 0.02313 0.00000 0.00000 -0.00000 7.66662 R5 5.87715 -0.02708 0.00000 -0.14747 -0.14798 5.72917 R6 1.90150 0.00030 0.00000 0.00140 0.00140 1.90290 R7 1.90691 -0.00035 0.00000 0.00052 0.00052 1.90743 R8 8.21131 -0.00230 0.00000 -0.10580 -0.10586 8.10544 A1 2.11963 0.01229 0.00000 0.04270 0.04250 2.16212 A2 2.22996 -0.00629 0.00000 -0.08330 -0.08289 2.14707 A3 1.93360 -0.00600 0.00000 0.04060 0.04039 1.97400 A4 2.42231 -0.01493 0.00000 0.03059 0.03031 2.45261 A5 2.11399 0.00125 0.00000 0.00737 0.00737 2.12136 A6 2.08508 -0.00069 0.00000 -0.00760 -0.00760 2.07748 A7 2.08411 -0.00055 0.00000 0.00023 0.00023 2.08434 A8 1.18321 0.01185 0.00000 0.04695 0.04755 1.23076 A9 0.44771 0.00937 0.00000 0.00576 0.00503 0.45274 D1 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.067434 0.000450 NO RMS Force 0.016480 0.000300 NO Maximum Displacement 0.086640 0.001800 NO RMS Displacement 0.030258 0.001200 NO Predicted change in Energy=-8.020410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178775 0.000003 -0.279785 2 8 0 -0.555686 0.000002 0.890753 3 7 0 1.113773 0.000000 -0.651200 4 1 0 1.383094 -0.000002 -1.621488 5 1 0 1.828287 -0.000000 0.061746 6 1 0 -0.873929 -0.000000 -1.134143 7 8 0 -3.107620 -0.000002 2.527551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229724 0.000000 3 N 1.344853 2.272600 0.000000 4 H 2.059030 3.173361 1.006972 0.000000 5 H 2.035913 2.524001 1.009367 1.741113 0.000000 6 H 1.101438 2.049751 2.045530 2.309038 2.955016 7 O 4.057002 3.031744 5.284374 6.114003 5.517551 6 7 6 H 0.000000 7 O 4.289216 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.8034411 2.0524135 1.9945952 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 96.6401209360 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.55D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.004152 0.000001 0.003122 Rot= 0.999999 -0.000000 0.001360 -0.000000 Ang= -0.16 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.955964790 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008935927 -0.000000814 0.014855017 2 8 0.002423258 0.000000310 -0.012438677 3 7 0.003133644 0.000000185 0.000735985 4 1 -0.000573753 0.000000050 0.000524265 5 1 0.000468426 -0.000000007 -0.000381435 6 1 -0.001897944 0.000000264 0.001788143 7 8 0.005382296 0.000000011 -0.005083298 ------------------------------------------------------------------- Cartesian Forces: Max 0.014855017 RMS 0.005042931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011526819 RMS 0.002734185 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 2 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.30D-03 DEPred=-8.02D-03 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.8891D+00 7.5999D-01 Trust test= 7.85D-01 RLast= 2.53D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.02131 0.02246 0.02246 0.03027 Eigenvalues --- 0.06687 0.15600 0.16112 0.22561 0.32422 Eigenvalues --- 0.46277 0.46700 0.50181 0.675991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28236256D-04 EMin= 3.15283519D-03 Quartic linear search produced a step of -0.09699. Iteration 1 RMS(Cart)= 0.00565236 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00002322 RMS(Int)= 0.00003205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003205 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000836 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32384 -0.01153 -0.01243 -0.00336 -0.01572 2.30812 R2 2.54140 0.00267 0.00090 0.00615 0.00705 2.54846 R3 2.08142 0.00068 0.00296 -0.00051 0.00243 2.08384 R4 7.66662 -0.00570 0.00000 0.00000 -0.00001 7.66662 R5 5.72917 0.00066 0.01435 -0.01126 0.00318 5.73235 R6 1.90290 -0.00066 -0.00014 -0.00121 -0.00135 1.90155 R7 1.90743 0.00006 -0.00005 -0.00004 -0.00009 1.90734 R8 8.10544 -0.00260 0.01027 -0.01509 -0.00481 8.10063 A1 2.16212 -0.00095 -0.00412 0.00643 0.00233 2.16446 A2 2.14707 -0.00043 0.00804 -0.01699 -0.00900 2.13806 A3 1.97400 0.00138 -0.00392 0.01056 0.00667 1.98067 A4 2.45261 0.00344 -0.00294 0.01269 0.00980 2.46242 A5 2.12136 -0.00091 -0.00071 -0.00633 -0.00704 2.11432 A6 2.07748 0.00103 0.00074 0.00781 0.00855 2.08603 A7 2.08434 -0.00012 -0.00002 -0.00148 -0.00150 2.08284 A8 1.23076 -0.00151 -0.00461 0.00701 0.00233 1.23310 A9 0.45274 -0.00151 -0.00049 -0.00272 -0.00313 0.44961 D1 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D2 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D6 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D7 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009198 0.000450 NO RMS Force 0.002318 0.000300 NO Maximum Displacement 0.018367 0.001800 NO RMS Displacement 0.005654 0.001200 NO Predicted change in Energy=-1.375389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179979 -0.000002 -0.279538 2 8 0 -0.560641 -0.000001 0.881034 3 7 0 1.117301 -0.000000 -0.647975 4 1 0 1.382596 0.000002 -1.618631 5 1 0 1.835662 0.000000 0.061029 6 1 0 -0.879001 0.000000 -1.132394 7 8 0 -3.106794 0.000001 2.529910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221405 0.000000 3 N 1.348585 2.270101 0.000000 4 H 2.057866 3.166148 1.006258 0.000000 5 H 2.044210 2.532721 1.009321 1.739692 0.000000 6 H 1.102722 2.038442 2.054236 2.313276 2.965409 7 O 4.056999 3.033428 5.286012 6.112693 5.524784 6 7 6 H 0.000000 7 O 4.286669 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.4317665 2.0515395 1.9942637 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 96.7354357911 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.39D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000742 -0.000002 -0.001750 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.956125494 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005096766 0.000000601 0.005777127 2 8 -0.000233374 -0.000000226 -0.001727547 3 7 0.000630679 -0.000000140 0.000015148 4 1 -0.000089308 -0.000000036 -0.000044632 5 1 -0.000195114 0.000000004 -0.000023100 6 1 -0.000271636 -0.000000196 0.001028166 7 8 0.005255519 -0.000000008 -0.005025161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005777127 RMS 0.002358786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003767224 RMS 0.001067282 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 2 out of 21 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= -1.61D-04 DEPred=-1.38D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 1.8891D+00 7.9670D-02 Trust test= 1.17D+00 RLast= 2.66D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.02127 0.02246 0.02246 0.03033 Eigenvalues --- 0.06851 0.15673 0.16054 0.22648 0.32675 Eigenvalues --- 0.44379 0.46449 0.46784 0.616611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.78415261D-06 EMin= 3.20073368D-03 Quartic linear search produced a step of 0.17275. Iteration 1 RMS(Cart)= 0.00186921 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30812 -0.00282 -0.00272 0.00075 -0.00195 2.30617 R2 2.54846 0.00035 0.00122 -0.00087 0.00035 2.54881 R3 2.08384 -0.00008 0.00042 -0.00220 -0.00178 2.08206 R4 7.66662 -0.00377 -0.00000 0.00000 -0.00000 7.66662 R5 5.73235 -0.00169 0.00055 -0.00212 -0.00156 5.73079 R6 1.90155 0.00002 -0.00023 0.00030 0.00007 1.90162 R7 1.90734 -0.00016 -0.00002 -0.00042 -0.00043 1.90691 R8 8.10063 -0.00190 -0.00083 -0.00829 -0.00912 8.09151 A1 2.16446 -0.00046 0.00040 0.00202 0.00243 2.16689 A2 2.13806 0.00077 -0.00156 -0.00491 -0.00647 2.13159 A3 1.98067 -0.00031 0.00115 0.00288 0.00404 1.98471 A4 2.46242 0.00036 0.00169 0.00131 0.00301 2.46543 A5 2.11432 -0.00005 -0.00122 0.00034 -0.00088 2.11344 A6 2.08603 -0.00009 0.00148 -0.00143 0.00005 2.08607 A7 2.08284 0.00014 -0.00026 0.00109 0.00083 2.08367 A8 1.23310 -0.00093 0.00040 0.00377 0.00418 1.23727 A9 0.44961 -0.00019 -0.00054 -0.00018 -0.00072 0.44889 D1 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D2 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D3 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D5 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D7 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D8 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.006680 0.001800 NO RMS Displacement 0.001870 0.001200 NO Predicted change in Energy=-8.059214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179036 0.000003 -0.279560 2 8 0 -0.562190 0.000002 0.879103 3 7 0 1.118423 0.000000 -0.648051 4 1 0 1.382873 -0.000002 -1.618975 5 1 0 1.836654 -0.000000 0.060757 6 1 0 -0.880898 -0.000000 -1.128859 7 8 0 -3.106683 -0.000002 2.529020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.220371 0.000000 3 N 1.348771 2.270827 0.000000 4 H 2.057570 3.166016 1.006294 0.000000 5 H 2.044217 2.534589 1.009092 1.739948 0.000000 6 H 1.101781 2.033098 2.056322 2.316220 2.966527 7 O 4.056999 3.032602 5.286331 6.112444 5.525297 6 7 6 H 0.000000 7 O 4.281845 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.7149075 2.0514333 1.9943832 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 96.7557981743 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.37D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000302 0.000002 -0.000957 Rot= 1.000000 -0.000000 0.000102 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.956133781 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005276004 -0.000000751 0.004927636 2 8 -0.000024141 0.000000281 0.000063819 3 7 0.000184676 0.000000175 -0.000126959 4 1 -0.000030447 0.000000045 0.000028300 5 1 -0.000039895 -0.000000005 0.000077710 6 1 -0.000049391 0.000000244 0.000052242 7 8 0.005235202 0.000000010 -0.005022748 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276004 RMS 0.002234178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003760478 RMS 0.001001998 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 2 out of 21 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= -8.29D-06 DEPred=-8.06D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.8891D+00 4.0846D-02 Trust test= 1.03D+00 RLast= 1.36D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00321 0.02125 0.02246 0.02246 0.03033 Eigenvalues --- 0.06592 0.15933 0.16022 0.22796 0.32589 Eigenvalues --- 0.44115 0.46368 0.46944 0.623661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.43336241D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07324 -0.07324 Iteration 1 RMS(Cart)= 0.00034842 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30617 -0.00152 -0.00014 0.00025 0.00011 2.30628 R2 2.54881 0.00012 0.00003 0.00015 0.00018 2.54898 R3 2.08206 0.00036 -0.00013 0.00006 -0.00007 2.08199 R4 7.66662 -0.00376 -0.00000 0.00000 0.00000 7.66662 R5 5.73079 -0.00195 -0.00011 0.00004 -0.00007 5.73071 R6 1.90162 -0.00004 0.00000 -0.00008 -0.00008 1.90154 R7 1.90691 0.00003 -0.00003 0.00008 0.00005 1.90696 R8 8.09151 -0.00158 -0.00067 -0.00014 -0.00080 8.09071 A1 2.16689 -0.00076 0.00018 -0.00044 -0.00026 2.16663 A2 2.13159 0.00138 -0.00047 0.00009 -0.00039 2.13120 A3 1.98471 -0.00062 0.00030 0.00035 0.00065 1.98535 A4 2.46543 -0.00047 0.00022 -0.00024 -0.00002 2.46541 A5 2.11344 0.00002 -0.00006 0.00022 0.00015 2.11359 A6 2.08607 -0.00009 0.00000 -0.00061 -0.00060 2.08547 A7 2.08367 0.00007 0.00006 0.00039 0.00045 2.08412 A8 1.23727 -0.00106 0.00031 0.00007 0.00037 1.23764 A9 0.44889 0.00016 -0.00005 0.00009 0.00004 0.44893 D1 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 D3 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D4 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D10 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.046996D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2204 -DE/DX = -0.0015 ! ! R2 R(1,3) 1.3488 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.1018 -DE/DX = 0.0004 ! ! R4 R(1,7) 4.057 -DE/DX = -0.0038 ! ! R5 R(2,7) 3.0326 -DE/DX = -0.0019 ! ! R6 R(3,4) 1.0063 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0091 -DE/DX = 0.0 ! ! R8 R(6,7) 4.2818 -DE/DX = -0.0016 ! ! A1 A(2,1,3) 124.1534 -DE/DX = -0.0008 ! ! A2 A(2,1,6) 122.1313 -DE/DX = 0.0014 ! ! A3 A(3,1,6) 113.7153 -DE/DX = -0.0006 ! ! A4 A(1,2,7) 141.2588 -DE/DX = -0.0005 ! ! A5 A(1,3,4) 121.0911 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.5233 -DE/DX = -0.0001 ! ! A7 A(4,3,5) 119.3856 -DE/DX = 0.0001 ! ! A8 A(1,6,7) 70.8905 -DE/DX = -0.0011 ! ! A9 A(2,7,6) 25.7194 -DE/DX = 0.0002 ! ! D1 D(3,1,2,7) 180.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0002 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -180.0002 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -0.0002 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 180.0002 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0001 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -180.0003 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0001 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02133869 RMS(Int)= 0.03632055 Iteration 2 RMS(Cart)= 0.00678946 RMS(Int)= 0.03519224 Iteration 3 RMS(Cart)= 0.00008093 RMS(Int)= 0.03519213 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.03519213 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.03519213 Iteration 1 RMS(Cart)= 0.01340610 RMS(Int)= 0.01682407 Iteration 2 RMS(Cart)= 0.00639101 RMS(Int)= 0.01880589 Iteration 3 RMS(Cart)= 0.00305263 RMS(Int)= 0.02091392 Iteration 4 RMS(Cart)= 0.00145946 RMS(Int)= 0.02211076 Iteration 5 RMS(Cart)= 0.00069809 RMS(Int)= 0.02271877 Iteration 6 RMS(Cart)= 0.00033399 RMS(Int)= 0.02301705 Iteration 7 RMS(Cart)= 0.00015981 RMS(Int)= 0.02316138 Iteration 8 RMS(Cart)= 0.00007647 RMS(Int)= 0.02323081 Iteration 9 RMS(Cart)= 0.00003659 RMS(Int)= 0.02326412 Iteration 10 RMS(Cart)= 0.00001751 RMS(Int)= 0.02328007 Iteration 11 RMS(Cart)= 0.00000838 RMS(Int)= 0.02328771 Iteration 12 RMS(Cart)= 0.00000401 RMS(Int)= 0.02329137 Iteration 13 RMS(Cart)= 0.00000192 RMS(Int)= 0.02329312 Iteration 14 RMS(Cart)= 0.00000092 RMS(Int)= 0.02329396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214417 -0.000002 -0.263554 2 8 0 -0.534908 -0.000001 0.854403 3 7 0 1.086436 -0.000000 -0.620242 4 1 0 1.359857 0.000002 -1.588640 5 1 0 1.797775 0.000000 0.095528 6 1 0 -0.876100 -0.000000 -1.164667 7 8 0 -3.009501 0.000001 2.480606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.162988 0.000000 3 N 1.348869 2.191651 0.000000 4 H 2.057715 3.091697 1.006257 0.000000 5 H 2.043981 2.453019 1.009123 1.740171 0.000000 6 H 1.117957 2.047695 2.036651 2.275797 2.955960 7 O 3.917002 2.961106 5.137310 5.970766 5.366423 6 7 6 H 0.000000 7 O 4.223673 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.3472663 2.1763899 2.1110778 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 99.0150704610 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.79D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.024584 -0.000002 -0.021229 Rot= 0.999997 0.000000 -0.002339 0.000000 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.951779764 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027781339 0.000000553 -0.083971324 2 8 -0.043395795 -0.000000171 0.091914054 3 7 0.011480195 -0.000000135 -0.011361377 4 1 0.000964845 -0.000000037 -0.000016662 5 1 -0.000329018 0.000000006 -0.000173934 6 1 -0.002622413 -0.000000207 0.009307801 7 8 0.006120848 -0.000000009 -0.005698557 ------------------------------------------------------------------- Cartesian Forces: Max 0.091914054 RMS 0.029744764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076148591 RMS 0.017224749 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00327 0.02125 0.02246 0.02246 0.03023 Eigenvalues --- 0.06590 0.15933 0.16018 0.22779 0.32291 Eigenvalues --- 0.44159 0.46369 0.46945 0.626441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.50520124D-02 EMin= 3.27035969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02962712 RMS(Int)= 0.00088885 Iteration 2 RMS(Cart)= 0.00088050 RMS(Int)= 0.00023710 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00023710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023710 Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00003687 Iteration 2 RMS(Cart)= 0.00001411 RMS(Int)= 0.00004121 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00004582 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00004842 Iteration 5 RMS(Cart)= 0.00000153 RMS(Int)= 0.00004974 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00005039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19773 0.07615 0.00000 0.12762 0.12732 2.32505 R2 2.54899 0.01474 0.00000 -0.00691 -0.00691 2.54208 R3 2.11263 -0.00475 0.00000 -0.03119 -0.03099 2.08165 R4 7.40206 0.02237 0.00000 0.00000 -0.00000 7.40206 R5 5.59568 -0.02807 0.00000 -0.15434 -0.15481 5.44087 R6 1.90155 0.00028 0.00000 0.00137 0.00137 1.90292 R7 1.90697 -0.00036 0.00000 0.00020 0.00020 1.90717 R8 7.98158 -0.00249 0.00000 -0.08858 -0.08871 7.89287 A1 2.11760 0.01216 0.00000 0.04443 0.04421 2.16181 A2 2.22903 -0.00606 0.00000 -0.07948 -0.07902 2.15001 A3 1.93655 -0.00610 0.00000 0.03504 0.03482 1.97137 A4 2.43138 -0.01508 0.00000 0.03728 0.03707 2.46845 A5 2.11359 0.00124 0.00000 0.00464 0.00464 2.11824 A6 2.08547 -0.00073 0.00000 -0.00209 -0.00209 2.08338 A7 2.08412 -0.00052 0.00000 -0.00255 -0.00255 2.08157 A8 1.16288 0.01152 0.00000 0.03876 0.03931 1.20219 A9 0.45990 0.00962 0.00000 0.00344 0.00264 0.46255 D1 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D2 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D3 -3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D4 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D5 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 D6 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D7 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.14159 -0.00000 0.00000 -0.00004 -0.00003 3.14156 D9 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.067003 0.000450 NO RMS Force 0.016468 0.000300 NO Maximum Displacement 0.098786 0.001800 NO RMS Displacement 0.029804 0.001200 NO Predicted change in Energy=-7.989686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199030 0.000018 -0.274142 2 8 0 -0.587183 0.000010 0.893388 3 7 0 1.097429 0.000000 -0.633019 4 1 0 1.373187 -0.000015 -1.601507 5 1 0 1.809086 -0.000002 0.082583 6 1 0 -0.883624 -0.000000 -1.137140 7 8 0 -3.000722 -0.000011 2.463271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.230361 0.000000 3 N 1.345213 2.273288 0.000000 4 H 2.057612 3.172941 1.006981 0.000000 5 H 2.039554 2.529725 1.009229 1.739588 0.000000 6 H 1.101560 2.052054 2.044188 2.304090 2.956080 7 O 3.917002 2.879184 5.136326 5.971055 5.366742 6 7 6 H 0.000000 7 O 4.176729 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.2949300 2.1763248 2.1118589 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 97.6574681925 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.40D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.007132 0.000011 0.003933 Rot= 0.999999 -0.000002 0.001129 -0.000000 Ang= -0.13 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.958194390 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009237340 -0.000005277 0.014007967 2 8 0.002241579 0.000001975 -0.010862247 3 7 0.002496650 0.000001204 0.000827289 4 1 -0.000623990 0.000000328 0.000473062 5 1 0.000219440 -0.000000039 0.000035249 6 1 -0.002041066 0.000001711 0.002243898 7 8 0.006944727 0.000000097 -0.006725218 ------------------------------------------------------------------- Cartesian Forces: Max 0.014007967 RMS 0.004951208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010701680 RMS 0.002662931 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.41D-03 DEPred=-7.99D-03 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.8891D+00 7.4352D-01 Trust test= 8.03D-01 RLast= 2.48D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.02124 0.02246 0.02246 0.03056 Eigenvalues --- 0.06597 0.15936 0.16032 0.22913 0.32547 Eigenvalues --- 0.46136 0.46667 0.47214 0.666411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36484202D-04 EMin= 3.39350649D-03 Quartic linear search produced a step of -0.08125. Iteration 1 RMS(Cart)= 0.00777317 RMS(Int)= 0.00004588 Iteration 2 RMS(Cart)= 0.00003851 RMS(Int)= 0.00001313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001313 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32505 -0.01070 -0.01034 -0.00300 -0.01334 2.31171 R2 2.54208 0.00166 0.00056 0.00472 0.00528 2.54737 R3 2.08165 0.00061 0.00252 -0.00235 0.00016 2.08181 R4 7.40206 -0.00654 0.00000 0.00000 -0.00000 7.40206 R5 5.44087 -0.00024 0.01258 0.00344 0.01603 5.45690 R6 1.90292 -0.00063 -0.00011 -0.00125 -0.00137 1.90155 R7 1.90717 0.00018 -0.00002 0.00008 0.00006 1.90723 R8 7.89287 -0.00315 0.00721 -0.04152 -0.03433 7.85854 A1 2.16181 -0.00177 -0.00359 0.00341 -0.00018 2.16163 A2 2.15001 0.00001 0.00642 -0.02020 -0.01377 2.13623 A3 1.97137 0.00177 -0.00283 0.01678 0.01396 1.98533 A4 2.46845 0.00300 -0.00301 -0.00066 -0.00364 2.46481 A5 2.11824 -0.00068 -0.00038 -0.00423 -0.00460 2.11363 A6 2.08338 0.00047 0.00017 0.00197 0.00214 2.08552 A7 2.08157 0.00022 0.00021 0.00225 0.00246 2.08403 A8 1.20219 -0.00166 -0.00319 0.01923 0.01599 1.21818 A9 0.46255 -0.00135 -0.00021 0.00162 0.00143 0.46397 D1 -3.14157 -0.00000 -0.00000 -0.00005 -0.00006 3.14156 D2 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D3 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14156 D4 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D5 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00002 D6 -3.14157 -0.00000 -0.00000 -0.00005 -0.00005 3.14156 D7 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D8 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14155 D9 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00002 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.007985 0.000450 NO RMS Force 0.002053 0.000300 NO Maximum Displacement 0.022797 0.001800 NO RMS Displacement 0.007765 0.001200 NO Predicted change in Energy=-1.253573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197164 -0.000025 -0.272326 2 8 0 -0.581751 -0.000013 0.888952 3 7 0 1.101640 -0.000001 -0.633212 4 1 0 1.371800 0.000020 -1.602527 5 1 0 1.815546 0.000003 0.080192 6 1 0 -0.894616 0.000000 -1.125077 7 8 0 -3.006312 0.000015 2.457433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.223305 0.000000 3 N 1.348009 2.269535 0.000000 4 H 2.056959 3.166042 1.006259 0.000000 5 H 2.043348 2.530044 1.009261 1.740245 0.000000 6 H 1.101646 2.038185 2.055960 2.316161 2.966084 7 O 3.917002 2.887669 5.140755 5.970857 5.376021 6 7 6 H 0.000000 7 O 4.158562 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.4090494 2.1738703 2.1096473 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 97.7317472822 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.30D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.003620 -0.000022 -0.001972 Rot= 1.000000 0.000005 0.000768 0.000000 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.958333641 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006258868 0.000007310 0.007243671 2 8 -0.000249342 -0.000002716 -0.001369149 3 7 0.000001433 -0.000001709 0.000102649 4 1 -0.000033215 -0.000000435 -0.000032231 5 1 -0.000098119 0.000000052 -0.000014929 6 1 -0.000221172 -0.000002374 0.000664984 7 8 0.006859283 -0.000000128 -0.006594995 ------------------------------------------------------------------- Cartesian Forces: Max 0.007243671 RMS 0.002965182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004968088 RMS 0.001351777 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 3 out of 21 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= -1.39D-04 DEPred=-1.25D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.8891D+00 1.4483D-01 Trust test= 1.11D+00 RLast= 4.83D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.02118 0.02246 0.02246 0.03045 Eigenvalues --- 0.06884 0.15924 0.16000 0.23119 0.32641 Eigenvalues --- 0.43380 0.46437 0.46938 0.598671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.75909596D-06 EMin= 3.41933561D-03 Quartic linear search produced a step of 0.14074. Iteration 1 RMS(Cart)= 0.00920997 RMS(Int)= 0.00005695 Iteration 2 RMS(Cart)= 0.00004552 RMS(Int)= 0.00002657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002657 Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000794 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31171 -0.00306 -0.00188 0.00038 -0.00142 2.31030 R2 2.54737 -0.00014 0.00074 -0.00120 -0.00046 2.54691 R3 2.08181 0.00025 0.00002 -0.00112 -0.00110 2.08071 R4 7.40206 -0.00497 -0.00000 0.00000 -0.00001 7.40205 R5 5.45690 -0.00238 0.00226 -0.01967 -0.01733 5.43958 R6 1.90155 0.00002 -0.00019 0.00022 0.00003 1.90159 R7 1.90723 -0.00008 0.00001 -0.00024 -0.00023 1.90700 R8 7.85854 -0.00226 -0.00483 0.02073 0.01589 7.87444 A1 2.16163 -0.00070 -0.00003 0.00150 0.00148 2.16311 A2 2.13623 0.00133 -0.00194 -0.00258 -0.00452 2.13171 A3 1.98533 -0.00063 0.00196 0.00108 0.00305 1.98837 A4 2.46481 0.00008 -0.00051 0.01776 0.01732 2.48213 A5 2.11363 -0.00002 -0.00065 0.00015 -0.00050 2.11313 A6 2.08552 -0.00005 0.00030 -0.00058 -0.00028 2.08524 A7 2.08403 0.00006 0.00035 0.00043 0.00078 2.08481 A8 1.21818 -0.00134 0.00225 -0.00968 -0.00745 1.21073 A9 0.46397 -0.00007 0.00020 -0.00550 -0.00535 0.45862 D1 3.14156 0.00000 -0.00001 0.00007 0.00006 -3.14156 D2 0.00003 -0.00000 0.00001 -0.00007 -0.00006 -0.00003 D3 -3.14156 -0.00000 0.00001 -0.00008 -0.00007 3.14156 D4 0.00003 -0.00000 0.00001 -0.00006 -0.00006 -0.00003 D5 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 D6 3.14156 0.00000 -0.00001 0.00006 0.00005 -3.14157 D7 -0.00001 0.00000 -0.00000 0.00003 0.00003 0.00001 D8 -3.14155 -0.00000 0.00001 -0.00009 -0.00008 3.14155 D9 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00001 D10 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.022144 0.001800 NO RMS Displacement 0.009234 0.001200 NO Predicted change in Energy=-5.763197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199326 0.000023 -0.277993 2 8 0 -0.592720 0.000013 0.879540 3 7 0 1.101499 0.000001 -0.630595 4 1 0 1.377304 -0.000019 -1.598336 5 1 0 1.810594 -0.000003 0.087419 6 1 0 -0.893614 -0.000001 -1.132574 7 8 0 -2.994594 -0.000014 2.465973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.222556 0.000000 3 N 1.347766 2.269557 0.000000 4 H 2.056469 3.165575 1.006276 0.000000 5 H 2.042866 2.530489 1.009138 1.740549 0.000000 6 H 1.101066 2.034488 2.057294 2.318189 2.966669 7 O 3.916999 2.878501 5.134853 5.969263 5.361656 6 7 6 H 0.000000 7 O 4.166973 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.9021750 2.1779363 2.1139056 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 97.7963992120 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.22D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.002622 0.000025 -0.003571 Rot= 0.999999 -0.000005 -0.001051 -0.000000 Ang= -0.12 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.958338498 A.U. after 13 cycles NFock= 13 Conv=0.94D-09 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006844656 -0.000006752 0.006635684 2 8 0.000067523 0.000002506 0.000100453 3 7 -0.000000996 0.000001582 -0.000059590 4 1 0.000021991 0.000000406 0.000015186 5 1 0.000010407 -0.000000053 0.000020658 6 1 -0.000031773 0.000002190 -0.000012416 7 8 0.006777504 0.000000121 -0.006699974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844656 RMS 0.002941708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004973603 RMS 0.001324348 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 3 out of 21 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= -4.86D-06 DEPred=-5.76D-06 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 1.8891D+00 9.3590D-02 Trust test= 8.43D-01 RLast= 3.12D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00397 0.02113 0.02246 0.02246 0.03062 Eigenvalues --- 0.06908 0.15933 0.16065 0.23124 0.32549 Eigenvalues --- 0.42847 0.46398 0.46973 0.599441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.59082017D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41282 0.58718 Iteration 1 RMS(Cart)= 0.00524029 RMS(Int)= 0.00001747 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000866 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31030 -0.00201 0.00083 -0.00088 -0.00008 2.31022 R2 2.54691 0.00004 0.00027 -0.00020 0.00007 2.54698 R3 2.08071 0.00057 0.00064 -0.00065 -0.00000 2.08071 R4 7.40205 -0.00497 0.00000 0.00000 0.00001 7.40206 R5 5.43958 -0.00251 0.01017 -0.00098 0.00916 5.44874 R6 1.90159 -0.00001 -0.00002 0.00001 -0.00001 1.90157 R7 1.90700 0.00002 0.00014 -0.00011 0.00003 1.90702 R8 7.87444 -0.00208 -0.00933 -0.00374 -0.01307 7.86137 A1 2.16311 -0.00093 -0.00087 0.00101 0.00014 2.16324 A2 2.13171 0.00185 0.00266 -0.00298 -0.00032 2.13139 A3 1.98837 -0.00091 -0.00179 0.00197 0.00018 1.98855 A4 2.48213 -0.00068 -0.01017 0.00168 -0.00852 2.47361 A5 2.11313 0.00004 0.00029 -0.00005 0.00025 2.11338 A6 2.08524 -0.00002 0.00016 -0.00034 -0.00018 2.08507 A7 2.08481 -0.00001 -0.00046 0.00039 -0.00007 2.08474 A8 1.21073 -0.00141 0.00437 0.00171 0.00609 1.21682 A9 0.45862 0.00025 0.00314 -0.00041 0.00275 0.46137 D1 -3.14156 -0.00000 -0.00004 -0.00000 -0.00004 3.14158 D2 -0.00003 0.00000 0.00003 0.00000 0.00004 0.00001 D3 3.14156 0.00000 0.00004 0.00000 0.00005 -3.14158 D4 -0.00003 0.00000 0.00003 0.00000 0.00004 0.00001 D5 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 D6 -3.14157 -0.00000 -0.00003 -0.00000 -0.00003 3.14158 D7 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 D8 3.14155 0.00000 0.00005 0.00000 0.00005 -3.14158 D9 0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 D10 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012113 0.001800 NO RMS Displacement 0.005236 0.001200 NO Predicted change in Energy=-6.015908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197644 -0.000008 -0.274904 2 8 0 -0.587046 -0.000004 0.883936 3 7 0 1.101950 -0.000000 -0.632164 4 1 0 1.374529 0.000006 -1.600811 5 1 0 1.813492 0.000001 0.083447 6 1 0 -0.895135 0.000000 -1.126870 7 8 0 -3.001004 0.000005 2.460801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.222515 0.000000 3 N 1.347805 2.269640 0.000000 4 H 2.056638 3.165714 1.006269 0.000000 5 H 2.042812 2.530487 1.009154 1.740521 0.000000 6 H 1.101064 2.034272 2.057445 2.318619 2.966737 7 O 3.917002 2.883348 5.138157 5.970091 5.369468 6 7 6 H 0.000000 7 O 4.160056 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.7501869 2.1757041 2.1116712 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 97.7729593149 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.25D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001677 -0.000016 0.001498 Rot= 1.000000 0.000003 0.000622 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.958339030 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006754386 0.000002322 0.006566603 2 8 -0.000040847 -0.000000864 0.000089561 3 7 -0.000019990 -0.000000545 -0.000003995 4 1 0.000003519 -0.000000139 0.000006555 5 1 0.000008938 0.000000019 0.000006099 6 1 -0.000010577 -0.000000753 -0.000024255 7 8 0.006813344 -0.000000040 -0.006640569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006813344 RMS 0.002921772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004954090 RMS 0.001318868 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.33D-07 DEPred=-6.02D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 1.93D-02 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00438 0.02116 0.02246 0.02246 0.03052 Eigenvalues --- 0.06808 0.15940 0.15971 0.23070 0.32649 Eigenvalues --- 0.44129 0.46425 0.46981 0.605131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.36083798D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77803 0.21560 0.00637 Iteration 1 RMS(Cart)= 0.00113104 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31022 -0.00201 0.00003 0.00011 0.00014 2.31035 R2 2.54698 -0.00001 -0.00001 -0.00003 -0.00004 2.54694 R3 2.08071 0.00053 0.00001 0.00006 0.00007 2.08078 R4 7.40206 -0.00495 -0.00000 0.00000 -0.00000 7.40206 R5 5.44874 -0.00256 -0.00192 -0.00007 -0.00200 5.44674 R6 1.90157 -0.00001 0.00000 -0.00001 -0.00001 1.90157 R7 1.90702 0.00001 -0.00000 0.00003 0.00002 1.90705 R8 7.86137 -0.00204 0.00280 -0.00002 0.00278 7.86415 A1 2.16324 -0.00092 -0.00004 -0.00006 -0.00010 2.16314 A2 2.13139 0.00182 0.00010 -0.00000 0.00009 2.13148 A3 1.98855 -0.00090 -0.00006 0.00006 0.00000 1.98856 A4 2.47361 -0.00062 0.00178 -0.00003 0.00174 2.47536 A5 2.11338 0.00000 -0.00005 0.00008 0.00003 2.11340 A6 2.08507 0.00000 0.00004 -0.00004 0.00000 2.08507 A7 2.08474 -0.00000 0.00001 -0.00004 -0.00003 2.08471 A8 1.21682 -0.00142 -0.00130 0.00001 -0.00129 1.21552 A9 0.46137 0.00023 -0.00058 0.00003 -0.00055 0.46082 D1 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D2 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 D3 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14159 D4 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 D5 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D6 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14159 D9 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D10 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002634 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-6.989188D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198013 0.000001 -0.275598 2 8 0 -0.588222 0.000001 0.883046 3 7 0 1.101836 -0.000000 -0.631844 4 1 0 1.375190 -0.000001 -1.600269 5 1 0 1.812832 -0.000000 0.084324 6 1 0 -0.894870 -0.000000 -1.128132 7 8 0 -2.999611 -0.000001 2.461909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.222587 0.000000 3 N 1.347782 2.269622 0.000000 4 H 2.056629 3.165729 1.006265 0.000000 5 H 2.042803 2.530418 1.009165 1.740513 0.000000 6 H 1.101102 2.034421 2.057459 2.318639 2.966767 7 O 3.917001 2.882292 5.137428 5.969939 5.367729 6 7 6 H 0.000000 7 O 4.161529 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.7758323 2.1761962 2.1121570 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 97.7769199882 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.25D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000350 0.000004 -0.000322 Rot= 1.000000 -0.000001 -0.000136 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.958339101 A.U. after 12 cycles NFock= 12 Conv=0.51D-09 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006807520 -0.000000226 0.006644604 2 8 -0.000000916 0.000000082 0.000009297 3 7 -0.000001608 0.000000053 -0.000004430 4 1 0.000002748 0.000000014 0.000001629 5 1 -0.000000183 -0.000000002 0.000001843 6 1 0.000000432 0.000000073 0.000001186 7 8 0.006807047 0.000000005 -0.006654129 ------------------------------------------------------------------- Cartesian Forces: Max 0.006807520 RMS 0.002936685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004973295 RMS 0.001323887 Search for a local minimum. Step number 6 out of a maximum of 37 on scan point 3 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.09D-08 DEPred=-6.99D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.10D-03 DXMaxT set to 1.12D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00436 0.02116 0.02246 0.02246 0.03054 Eigenvalues --- 0.06886 0.15745 0.15947 0.23299 0.32669 Eigenvalues --- 0.43680 0.46437 0.46975 0.597041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.76674343D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.88942 0.11058 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011837 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31035 -0.00207 -0.00001 0.00003 0.00001 2.31037 R2 2.54694 0.00000 0.00000 -0.00001 -0.00000 2.54694 R3 2.08078 0.00052 -0.00001 0.00000 -0.00001 2.08077 R4 7.40206 -0.00497 0.00000 0.00000 -0.00000 7.40206 R5 5.44674 -0.00253 0.00022 -0.00002 0.00020 5.44695 R6 1.90157 -0.00000 0.00000 -0.00000 -0.00000 1.90156 R7 1.90705 0.00000 -0.00000 0.00000 0.00000 1.90705 R8 7.86415 -0.00205 -0.00031 -0.00001 -0.00031 7.86384 A1 2.16314 -0.00091 0.00001 -0.00001 -0.00000 2.16314 A2 2.13148 0.00182 -0.00001 0.00000 -0.00001 2.13148 A3 1.98856 -0.00091 -0.00000 0.00001 0.00001 1.98857 A4 2.47536 -0.00061 -0.00019 -0.00001 -0.00020 2.47515 A5 2.11340 0.00000 -0.00000 0.00003 0.00002 2.11343 A6 2.08507 -0.00000 -0.00000 -0.00002 -0.00002 2.08505 A7 2.08471 -0.00000 0.00000 -0.00001 -0.00001 2.08470 A8 1.21552 -0.00142 0.00014 0.00000 0.00014 1.21567 A9 0.46082 0.00022 0.00006 0.00001 0.00007 0.46089 D1 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D5 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D7 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.575434D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2226 -DE/DX = -0.0021 ! ! R2 R(1,3) 1.3478 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1011 -DE/DX = 0.0005 ! ! R4 R(1,7) 3.917 -DE/DX = -0.005 ! ! R5 R(2,7) 2.8823 -DE/DX = -0.0025 ! ! R6 R(3,4) 1.0063 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0092 -DE/DX = 0.0 ! ! R8 R(6,7) 4.1615 -DE/DX = -0.0021 ! ! A1 A(2,1,3) 123.9391 -DE/DX = -0.0009 ! ! A2 A(2,1,6) 122.1251 -DE/DX = 0.0018 ! ! A3 A(3,1,6) 113.9359 -DE/DX = -0.0009 ! ! A4 A(1,2,7) 141.8274 -DE/DX = -0.0006 ! ! A5 A(1,3,4) 121.0892 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.4658 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.445 -DE/DX = 0.0 ! ! A8 A(1,6,7) 69.6443 -DE/DX = -0.0014 ! ! A9 A(2,7,6) 26.4032 -DE/DX = 0.0002 ! ! D1 D(3,1,2,7) -179.9999 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 179.9999 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -0.0001 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -179.9999 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 179.9999 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02137484 RMS(Int)= 0.03631531 Iteration 2 RMS(Cart)= 0.00680116 RMS(Int)= 0.03518520 Iteration 3 RMS(Cart)= 0.00008000 RMS(Int)= 0.03518508 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.03518508 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.03518508 Iteration 1 RMS(Cart)= 0.01342205 RMS(Int)= 0.01681193 Iteration 2 RMS(Cart)= 0.00639563 RMS(Int)= 0.01879178 Iteration 3 RMS(Cart)= 0.00305320 RMS(Int)= 0.02089698 Iteration 4 RMS(Cart)= 0.00145891 RMS(Int)= 0.02209151 Iteration 5 RMS(Cart)= 0.00069742 RMS(Int)= 0.02269797 Iteration 6 RMS(Cart)= 0.00033347 RMS(Int)= 0.02299531 Iteration 7 RMS(Cart)= 0.00015946 RMS(Int)= 0.02313910 Iteration 8 RMS(Cart)= 0.00007626 RMS(Int)= 0.02320823 Iteration 9 RMS(Cart)= 0.00003647 RMS(Int)= 0.02324136 Iteration 10 RMS(Cart)= 0.00001744 RMS(Int)= 0.02325723 Iteration 11 RMS(Cart)= 0.00000834 RMS(Int)= 0.02326482 Iteration 12 RMS(Cart)= 0.00000399 RMS(Int)= 0.02326845 Iteration 13 RMS(Cart)= 0.00000191 RMS(Int)= 0.02327019 Iteration 14 RMS(Cart)= 0.00000091 RMS(Int)= 0.02327102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233104 0.000000 -0.258990 2 8 0 -0.560625 0.000000 0.858543 3 7 0 1.069782 -0.000000 -0.603974 4 1 0 1.351531 -0.000000 -1.569993 5 1 0 1.774544 0.000000 0.118336 6 1 0 -0.890518 -0.000000 -1.163620 7 8 0 -2.902468 -0.000000 2.413133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.164538 0.000000 3 N 1.347785 2.190247 0.000000 4 H 2.056647 3.090975 1.006268 0.000000 5 H 2.042798 2.449678 1.009169 1.740515 0.000000 6 H 1.118280 2.048895 2.038622 2.278579 2.957358 7 O 3.777002 2.810868 4.988156 5.827675 5.209658 6 7 6 H 0.000000 7 O 4.103792 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.3628502 2.3132393 2.2396102 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.1024545414 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.024725 -0.000000 -0.021130 Rot= 0.999997 0.000000 -0.002397 -0.000000 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.954572799 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026127195 -0.000000043 -0.082681687 2 8 -0.044027083 0.000000029 0.091925887 3 7 0.011482614 0.000000001 -0.011197472 4 1 0.000945782 0.000000002 0.000007122 5 1 -0.000309658 -0.000000000 -0.000206265 6 1 -0.002166544 0.000000009 0.009707414 7 8 0.007947694 0.000000002 -0.007554998 ------------------------------------------------------------------- Cartesian Forces: Max 0.091925887 RMS 0.029588514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075178297 RMS 0.017084161 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00436 0.02115 0.02246 0.02246 0.03045 Eigenvalues --- 0.06893 0.15743 0.15947 0.23293 0.32336 Eigenvalues --- 0.43728 0.46439 0.46975 0.599581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52691893D-02 EMin= 4.36292399D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02964141 RMS(Int)= 0.00077874 Iteration 2 RMS(Cart)= 0.00077918 RMS(Int)= 0.00020906 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00020906 Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00003630 Iteration 2 RMS(Cart)= 0.00001388 RMS(Int)= 0.00004058 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00004511 Iteration 4 RMS(Cart)= 0.00000316 RMS(Int)= 0.00004767 Iteration 5 RMS(Cart)= 0.00000150 RMS(Int)= 0.00004897 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00004960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20066 0.07518 0.00000 0.13089 0.13056 2.33122 R2 2.54694 0.01463 0.00000 -0.00478 -0.00478 2.54216 R3 2.11324 -0.00528 0.00000 -0.02985 -0.02967 2.08357 R4 7.13750 0.02128 0.00000 0.00000 -0.00000 7.13750 R5 5.31177 -0.02925 0.00000 -0.14672 -0.14720 5.16457 R6 1.90157 0.00026 0.00000 0.00074 0.00074 1.90231 R7 1.90705 -0.00036 0.00000 0.00121 0.00121 1.90826 R8 7.75504 -0.00278 0.00000 -0.08900 -0.08910 7.66594 A1 2.11473 0.01202 0.00000 0.04067 0.04048 2.15521 A2 2.22807 -0.00575 0.00000 -0.07272 -0.07234 2.15573 A3 1.94039 -0.00627 0.00000 0.03205 0.03186 1.97224 A4 2.44193 -0.01520 0.00000 0.02742 0.02716 2.46909 A5 2.11343 0.00120 0.00000 0.01036 0.01036 2.12379 A6 2.08505 -0.00067 0.00000 -0.00588 -0.00588 2.07917 A7 2.08470 -0.00053 0.00000 -0.00448 -0.00448 2.08022 A8 1.14083 0.01108 0.00000 0.03883 0.03933 1.18016 A9 0.47236 0.00986 0.00000 0.00648 0.00585 0.47821 D1 -3.14159 -0.00000 0.00000 -0.00041 -0.00040 3.14119 D2 0.00000 0.00000 0.00000 0.00034 0.00033 0.00033 D3 3.14159 0.00000 0.00000 0.00042 0.00044 -3.14116 D4 -0.00000 0.00000 0.00000 0.00033 0.00034 0.00034 D5 0.00000 -0.00000 0.00000 -0.00021 -0.00023 -0.00023 D6 -3.14159 -0.00000 0.00000 -0.00031 -0.00032 3.14127 D7 -0.00000 -0.00000 0.00000 -0.00017 -0.00015 -0.00015 D8 3.14159 0.00000 0.00000 0.00052 0.00051 -3.14108 D9 -0.00000 0.00000 0.00000 -0.00016 -0.00016 -0.00016 D10 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 Item Value Threshold Converged? Maximum Force 0.066383 0.000450 NO RMS Force 0.016423 0.000300 NO Maximum Displacement 0.088829 0.001800 NO RMS Displacement 0.029766 0.001200 NO Predicted change in Energy=-8.080124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218676 -0.000298 -0.268492 2 8 0 -0.607631 -0.000165 0.902213 3 7 0 1.080093 -0.000009 -0.619073 4 1 0 1.367312 0.000247 -1.583886 5 1 0 1.784524 0.000034 0.104451 6 1 0 -0.899116 0.000006 -1.136062 7 8 0 -2.897363 0.000186 2.394284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.233627 0.000000 3 N 1.345254 2.272163 0.000000 4 H 2.060490 3.175073 1.006657 0.000000 5 H 2.037620 2.521672 1.009807 1.739122 0.000000 6 H 1.102577 2.059011 2.045616 2.310247 2.956484 7 O 3.777002 2.732974 4.990038 5.832091 5.211852 6 7 6 H 0.000000 7 O 4.056641 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.8898538 2.3098556 2.2369669 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 98.7093130281 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.30D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.006729 -0.000153 0.005032 Rot= 0.999999 0.000033 0.001278 0.000001 Ang= 0.15 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.961034316 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010149373 0.000085842 0.015126792 2 8 0.001872220 -0.000031404 -0.011899509 3 7 0.002024116 -0.000019799 0.002394014 4 1 -0.001012814 -0.000005354 0.000061387 5 1 0.000038670 0.000000681 -0.000326392 6 1 -0.001803315 -0.000027806 0.003463795 7 8 0.009030496 -0.000002160 -0.008820086 ------------------------------------------------------------------- Cartesian Forces: Max 0.015126792 RMS 0.005616736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012001255 RMS 0.003066115 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.46D-03 DEPred=-8.08D-03 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.8891D+00 7.2203D-01 Trust test= 8.00D-01 RLast= 2.41D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.02116 0.02246 0.02246 0.03069 Eigenvalues --- 0.06735 0.15754 0.15954 0.23386 0.32490 Eigenvalues --- 0.45945 0.46830 0.47039 0.652871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94375641D-04 EMin= 4.36588701D-03 Quartic linear search produced a step of -0.08494. Iteration 1 RMS(Cart)= 0.00766425 RMS(Int)= 0.00005227 Iteration 2 RMS(Cart)= 0.00004216 RMS(Int)= 0.00003764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003764 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00001252 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00001392 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33122 -0.01200 -0.01109 -0.00312 -0.01410 2.31712 R2 2.54216 0.00046 0.00041 0.00226 0.00267 2.54483 R3 2.08357 -0.00011 0.00252 -0.00530 -0.00280 2.08077 R4 7.13750 -0.00798 0.00000 0.00000 -0.00001 7.13749 R5 5.16457 -0.00095 0.01250 -0.01612 -0.00348 5.16109 R6 1.90231 -0.00035 -0.00006 -0.00067 -0.00074 1.90157 R7 1.90826 -0.00021 -0.00010 -0.00071 -0.00082 1.90744 R8 7.66594 -0.00405 0.00757 -0.02285 -0.01525 7.65069 A1 2.15521 -0.00189 -0.00344 0.00492 0.00151 2.15673 A2 2.15573 0.00017 0.00614 -0.02360 -0.01752 2.13821 A3 1.97224 0.00172 -0.00271 0.01868 0.01600 1.98825 A4 2.46909 0.00348 -0.00231 0.01767 0.01544 2.48453 A5 2.12379 -0.00137 -0.00088 -0.00759 -0.00847 2.11532 A6 2.07917 0.00093 0.00050 0.00379 0.00429 2.08346 A7 2.08022 0.00044 0.00038 0.00380 0.00418 2.08441 A8 1.18016 -0.00198 -0.00334 0.01033 0.00694 1.18710 A9 0.47821 -0.00167 -0.00050 -0.00441 -0.00487 0.47335 D1 3.14119 0.00002 0.00003 0.00071 0.00073 -3.14126 D2 0.00033 -0.00001 -0.00003 -0.00066 -0.00068 -0.00035 D3 -3.14116 -0.00002 -0.00004 -0.00080 -0.00085 3.14118 D4 0.00034 -0.00001 -0.00003 -0.00064 -0.00067 -0.00033 D5 -0.00023 0.00001 0.00002 0.00042 0.00044 0.00022 D6 3.14127 0.00001 0.00003 0.00059 0.00062 -3.14129 D7 -0.00015 0.00001 0.00001 0.00030 0.00030 0.00015 D8 -3.14108 -0.00002 -0.00004 -0.00093 -0.00098 3.14113 D9 -0.00016 0.00001 0.00001 0.00032 0.00034 0.00017 D10 0.00012 -0.00001 -0.00001 -0.00024 -0.00025 -0.00013 Item Value Threshold Converged? Maximum Force 0.008676 0.000450 NO RMS Force 0.002253 0.000300 NO Maximum Displacement 0.026630 0.001800 NO RMS Displacement 0.007671 0.001200 NO Predicted change in Energy=-1.677523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218535 0.000271 -0.272508 2 8 0 -0.614040 0.000131 0.888121 3 7 0 1.083730 0.000012 -0.615460 4 1 0 1.368597 -0.000213 -1.580564 5 1 0 1.786514 -0.000028 0.109061 6 1 0 -0.906569 -0.000009 -1.132170 7 8 0 -2.890553 -0.000163 2.396955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226166 0.000000 3 N 1.346666 2.267858 0.000000 4 H 2.056696 3.166268 1.006267 0.000000 5 H 2.041033 2.523805 1.009375 1.740542 0.000000 6 H 1.101094 2.041359 2.056277 2.318930 2.965358 7 O 3.776998 2.731134 4.986940 5.827608 5.206670 6 7 6 H 0.000000 7 O 4.048569 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.5042243 2.3128099 2.2403458 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 98.8736690819 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.10D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000976 0.000287 -0.005197 Rot= 1.000000 -0.000064 -0.000247 0.000001 Ang= -0.03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.961222432 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008338213 -0.000079750 0.009118574 2 8 -0.000143185 0.000029194 -0.001443743 3 7 0.000135617 0.000018709 0.000445983 4 1 -0.000157803 0.000004790 -0.000065026 5 1 -0.000023274 -0.000000651 -0.000105156 6 1 -0.000297540 0.000025843 0.000869023 7 8 0.008824399 0.000001865 -0.008819655 ------------------------------------------------------------------- Cartesian Forces: Max 0.009118574 RMS 0.003851687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006501878 RMS 0.001756367 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 4 out of 21 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= -1.88D-04 DEPred=-1.68D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 1.8891D+00 1.1412D-01 Trust test= 1.12D+00 RLast= 3.80D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.02106 0.02246 0.02246 0.03077 Eigenvalues --- 0.07201 0.15397 0.15952 0.23425 0.32502 Eigenvalues --- 0.43384 0.46470 0.46976 0.587041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.26699290D-06 EMin= 4.37338985D-03 Quartic linear search produced a step of 0.18748. Iteration 1 RMS(Cart)= 0.00434609 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31712 -0.00377 -0.00264 0.00084 -0.00178 2.31534 R2 2.54483 -0.00011 0.00050 -0.00086 -0.00036 2.54448 R3 2.08077 0.00042 -0.00053 -0.00099 -0.00152 2.07925 R4 7.13749 -0.00650 -0.00000 0.00000 0.00000 7.13749 R5 5.16109 -0.00308 -0.00065 0.00539 0.00476 5.16585 R6 1.90157 0.00002 -0.00014 0.00017 0.00003 1.90160 R7 1.90744 -0.00009 -0.00015 -0.00013 -0.00029 1.90716 R8 7.65069 -0.00300 -0.00286 -0.01442 -0.01728 7.63341 A1 2.15673 -0.00102 0.00028 0.00184 0.00213 2.15886 A2 2.13821 0.00182 -0.00328 -0.00300 -0.00629 2.13192 A3 1.98825 -0.00081 0.00300 0.00116 0.00416 1.99241 A4 2.48453 -0.00010 0.00290 -0.00590 -0.00299 2.48154 A5 2.11532 -0.00025 -0.00159 -0.00036 -0.00195 2.11337 A6 2.08346 0.00018 0.00080 0.00029 0.00110 2.08456 A7 2.08441 0.00007 0.00078 0.00007 0.00085 2.08526 A8 1.18710 -0.00172 0.00130 0.00666 0.00796 1.19506 A9 0.47335 -0.00000 -0.00091 0.00224 0.00131 0.47466 D1 -3.14126 -0.00001 0.00014 -0.00083 -0.00070 3.14123 D2 -0.00035 0.00001 -0.00013 0.00078 0.00066 0.00031 D3 3.14118 0.00002 -0.00016 0.00098 0.00082 -3.14118 D4 -0.00033 0.00001 -0.00013 0.00078 0.00065 0.00033 D5 0.00022 -0.00001 0.00008 -0.00051 -0.00043 -0.00021 D6 -3.14129 -0.00001 0.00012 -0.00071 -0.00060 3.14129 D7 0.00015 -0.00001 0.00006 -0.00035 -0.00029 -0.00014 D8 3.14113 0.00002 -0.00018 0.00113 0.00094 -3.14112 D9 0.00017 -0.00001 0.00006 -0.00039 -0.00033 -0.00016 D10 -0.00013 0.00000 -0.00005 0.00029 0.00024 0.00011 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.013008 0.001800 NO RMS Displacement 0.004345 0.001200 NO Predicted change in Energy=-6.820237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216323 -0.000274 -0.270529 2 8 0 -0.611632 -0.000147 0.889170 3 7 0 1.085060 -0.000008 -0.616082 4 1 0 1.366084 0.000227 -1.582328 5 1 0 1.790005 0.000029 0.106126 6 1 0 -0.909164 0.000006 -1.125286 7 8 0 -2.894887 0.000168 2.392364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.225223 0.000000 3 N 1.346478 2.268160 0.000000 4 H 2.055439 3.165386 1.006284 0.000000 5 H 2.041377 2.526068 1.009223 1.740858 0.000000 6 H 1.100290 2.036310 2.058208 2.320699 2.966798 7 O 3.776998 2.733651 4.989061 5.827011 5.212974 6 7 6 H 0.000000 7 O 4.039426 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.6518793 2.3113361 2.2391073 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 98.8829785251 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.10D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001529 -0.000274 0.000222 Rot= 1.000000 0.000063 0.000573 -0.000002 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.961229091 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008699457 0.000078780 0.008592605 2 8 -0.000097636 -0.000028752 0.000157842 3 7 -0.000025337 -0.000018536 0.000057193 4 1 -0.000006880 -0.000004780 -0.000001869 5 1 0.000026093 0.000000673 -0.000019145 6 1 -0.000028364 -0.000025442 -0.000020137 7 8 0.008831581 -0.000001942 -0.008766489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831581 RMS 0.003807326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006460737 RMS 0.001719811 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 4 out of 21 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= -6.66D-06 DEPred=-6.82D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 1.8891D+00 6.5165D-02 Trust test= 9.76D-01 RLast= 2.17D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00459 0.02125 0.02246 0.02247 0.03072 Eigenvalues --- 0.06768 0.15188 0.15958 0.23414 0.32457 Eigenvalues --- 0.44731 0.46515 0.46989 0.598591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.48383483D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80085 0.19915 Iteration 1 RMS(Cart)= 0.00142723 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31534 -0.00261 0.00035 -0.00012 0.00024 2.31557 R2 2.54448 -0.00002 0.00007 -0.00016 -0.00009 2.54439 R3 2.07925 0.00075 0.00030 -0.00023 0.00008 2.07932 R4 7.13749 -0.00646 -0.00000 0.00000 0.00000 7.13749 R5 5.16585 -0.00337 -0.00095 -0.00185 -0.00279 5.16306 R6 1.90160 0.00000 -0.00001 0.00001 0.00001 1.90161 R7 1.90716 0.00000 0.00006 -0.00005 0.00000 1.90716 R8 7.63341 -0.00266 0.00344 -0.00008 0.00336 7.63677 A1 2.15886 -0.00117 -0.00042 0.00042 -0.00001 2.15885 A2 2.13192 0.00233 0.00125 -0.00136 -0.00011 2.13180 A3 1.99241 -0.00116 -0.00083 0.00095 0.00012 1.99253 A4 2.48154 -0.00080 0.00060 0.00187 0.00246 2.48401 A5 2.11337 -0.00003 0.00039 -0.00058 -0.00019 2.11318 A6 2.08456 0.00005 -0.00022 0.00049 0.00027 2.08483 A7 2.08526 -0.00002 -0.00017 0.00009 -0.00008 2.08517 A8 1.19506 -0.00185 -0.00159 0.00002 -0.00156 1.19350 A9 0.47466 0.00031 -0.00026 -0.00053 -0.00079 0.47387 D1 3.14123 0.00001 0.00014 0.00043 0.00057 -3.14138 D2 0.00031 -0.00001 -0.00013 -0.00041 -0.00054 -0.00023 D3 -3.14118 -0.00002 -0.00016 -0.00051 -0.00068 3.14133 D4 0.00033 -0.00001 -0.00013 -0.00041 -0.00054 -0.00021 D5 -0.00021 0.00001 0.00009 0.00027 0.00035 0.00014 D6 3.14129 0.00001 0.00012 0.00037 0.00049 -3.14140 D7 -0.00014 0.00001 0.00006 0.00018 0.00024 0.00010 D8 -3.14112 -0.00002 -0.00019 -0.00058 -0.00077 3.14129 D9 -0.00016 0.00001 0.00007 0.00021 0.00027 0.00012 D10 0.00011 -0.00000 -0.00005 -0.00015 -0.00020 -0.00008 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003403 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-1.213554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216740 0.000174 -0.271393 2 8 0 -0.613257 0.000080 0.888028 3 7 0 1.084946 0.000009 -0.615615 4 1 0 1.366769 -0.000136 -1.581633 5 1 0 1.789356 -0.000018 0.107116 6 1 0 -0.908845 -0.000005 -1.126798 7 8 0 -2.893087 -0.000104 2.393730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.225350 0.000000 3 N 1.346431 2.268223 0.000000 4 H 2.055293 3.165395 1.006287 0.000000 5 H 2.041492 2.526336 1.009225 1.740820 0.000000 6 H 1.100330 2.036393 2.058278 2.320623 2.966957 7 O 3.776998 2.732172 4.988077 5.826653 5.210938 6 7 6 H 0.000000 7 O 4.041205 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.6822329 2.3120515 2.2398083 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 98.8884098464 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.09D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000441 0.000225 -0.000382 Rot= 1.000000 -0.000052 -0.000167 0.000002 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.961229181 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008829275 -0.000051408 0.008754235 2 8 0.000005463 0.000018875 0.000036898 3 7 -0.000006969 0.000012069 0.000013547 4 1 0.000000598 0.000003098 -0.000000736 5 1 0.000007137 -0.000000446 -0.000005842 6 1 0.000003295 0.000016628 -0.000006917 7 8 0.008819751 0.000001184 -0.008791184 ------------------------------------------------------------------- Cartesian Forces: Max 0.008829275 RMS 0.003840082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006507435 RMS 0.001731986 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 4 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.03D-08 DEPred=-1.21D-07 R= 7.44D-01 Trust test= 7.44D-01 RLast= 5.56D-03 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00485 0.02242 0.02246 0.02733 0.03075 Eigenvalues --- 0.06896 0.14699 0.15813 0.23337 0.32364 Eigenvalues --- 0.43863 0.46472 0.46986 0.596601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.18200150D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70164 0.29859 -0.00023 Iteration 1 RMS(Cart)= 0.00045786 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31557 -0.00272 -0.00007 0.00011 0.00004 2.31561 R2 2.54439 -0.00000 0.00003 -0.00003 -0.00001 2.54438 R3 2.07932 0.00073 -0.00002 0.00003 0.00000 2.07933 R4 7.13749 -0.00651 -0.00000 0.00000 0.00000 7.13749 R5 5.16306 -0.00331 0.00083 -0.00010 0.00074 5.16380 R6 1.90161 0.00000 -0.00000 0.00000 0.00000 1.90161 R7 1.90716 0.00000 -0.00000 0.00000 0.00000 1.90716 R8 7.63677 -0.00268 -0.00101 0.00000 -0.00100 7.63577 A1 2.15885 -0.00118 0.00000 -0.00000 0.00000 2.15885 A2 2.13180 0.00236 0.00003 -0.00001 0.00002 2.13183 A3 1.99253 -0.00118 -0.00004 0.00001 -0.00003 1.99251 A4 2.48401 -0.00080 -0.00074 -0.00001 -0.00074 2.48326 A5 2.11318 -0.00001 0.00006 -0.00009 -0.00003 2.11315 A6 2.08483 0.00001 -0.00008 0.00015 0.00007 2.08490 A7 2.08517 -0.00001 0.00003 -0.00007 -0.00004 2.08513 A8 1.19350 -0.00186 0.00047 -0.00000 0.00047 1.19397 A9 0.47387 0.00030 0.00024 0.00002 0.00025 0.47412 D1 -3.14138 -0.00001 -0.00017 -0.00008 -0.00025 3.14155 D2 -0.00023 0.00001 0.00016 0.00008 0.00024 0.00001 D3 3.14133 0.00001 0.00020 0.00010 0.00030 -3.14156 D4 -0.00021 0.00001 0.00016 0.00008 0.00024 0.00003 D5 0.00014 -0.00001 -0.00011 -0.00005 -0.00016 -0.00002 D6 -3.14140 -0.00001 -0.00015 -0.00007 -0.00022 3.14157 D7 0.00010 -0.00000 -0.00007 -0.00004 -0.00011 -0.00001 D8 3.14129 0.00001 0.00023 0.00011 0.00034 -3.14155 D9 0.00012 -0.00000 -0.00008 -0.00004 -0.00012 -0.00001 D10 -0.00008 0.00000 0.00006 0.00003 0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-9.407366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2253 -DE/DX = -0.0027 ! ! R2 R(1,3) 1.3464 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1003 -DE/DX = 0.0007 ! ! R4 R(1,7) 3.777 -DE/DX = -0.0065 ! ! R5 R(2,7) 2.7322 -DE/DX = -0.0033 ! ! R6 R(3,4) 1.0063 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0092 -DE/DX = 0.0 ! ! R8 R(6,7) 4.0412 -DE/DX = -0.0027 ! ! A1 A(2,1,3) 123.6929 -DE/DX = -0.0012 ! ! A2 A(2,1,6) 122.1434 -DE/DX = 0.0024 ! ! A3 A(3,1,6) 114.1637 -DE/DX = -0.0012 ! ! A4 A(1,2,7) 142.3231 -DE/DX = -0.0008 ! ! A5 A(1,3,4) 121.0763 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.452 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.4716 -DE/DX = 0.0 ! ! A8 A(1,6,7) 68.3827 -DE/DX = -0.0019 ! ! A9 A(2,7,6) 27.1509 -DE/DX = 0.0003 ! ! D1 D(3,1,2,7) 180.012 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0131 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -180.0153 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -0.0122 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 0.008 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 180.0111 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0058 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -180.0171 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0066 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) -0.0048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02139875 RMS(Int)= 0.03630807 Iteration 2 RMS(Cart)= 0.00680777 RMS(Int)= 0.03517639 Iteration 3 RMS(Cart)= 0.00007923 RMS(Int)= 0.03517628 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.03517628 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.03517628 Iteration 1 RMS(Cart)= 0.01342965 RMS(Int)= 0.01679902 Iteration 2 RMS(Cart)= 0.00639603 RMS(Int)= 0.01877681 Iteration 3 RMS(Cart)= 0.00305165 RMS(Int)= 0.02087901 Iteration 4 RMS(Cart)= 0.00145729 RMS(Int)= 0.02207110 Iteration 5 RMS(Cart)= 0.00069622 RMS(Int)= 0.02267593 Iteration 6 RMS(Cart)= 0.00033269 RMS(Int)= 0.02297227 Iteration 7 RMS(Cart)= 0.00015899 RMS(Int)= 0.02311549 Iteration 8 RMS(Cart)= 0.00007598 RMS(Int)= 0.02318429 Iteration 9 RMS(Cart)= 0.00003632 RMS(Int)= 0.02321726 Iteration 10 RMS(Cart)= 0.00001736 RMS(Int)= 0.02323303 Iteration 11 RMS(Cart)= 0.00000830 RMS(Int)= 0.02324058 Iteration 12 RMS(Cart)= 0.00000396 RMS(Int)= 0.02324418 Iteration 13 RMS(Cart)= 0.00000189 RMS(Int)= 0.02324590 Iteration 14 RMS(Cart)= 0.00000091 RMS(Int)= 0.02324673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251481 -0.000023 -0.254264 2 8 0 -0.584982 -0.000019 0.863838 3 7 0 1.052970 0.000001 -0.587860 4 1 0 1.342632 0.000023 -1.551560 5 1 0 1.751517 0.000003 0.140545 6 1 0 -0.905426 -0.000000 -1.161609 7 8 0 -2.796087 0.000015 2.344344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.166779 0.000000 3 N 1.346432 2.188678 0.000000 4 H 2.055279 3.090282 1.006291 0.000000 5 H 2.041537 2.445891 1.009228 1.740806 0.000000 6 H 1.118446 2.050639 2.040712 2.281628 2.958877 7 O 3.637002 2.660993 4.838704 5.683930 5.053458 6 7 6 H 0.000000 7 O 3.983254 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.2106411 2.4626058 2.3791580 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 101.2827035666 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.55D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.025074 -0.000099 -0.021137 Rot= 0.999997 0.000024 -0.002442 -0.000002 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.958260913 A.U. after 15 cycles NFock= 15 Conv=0.10D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023798819 0.000006051 -0.080480412 2 8 -0.044446324 -0.000002073 0.091549237 3 7 0.011493276 -0.000001294 -0.011063036 4 1 0.000915793 -0.000000395 0.000033416 5 1 -0.000313058 0.000000065 -0.000220133 6 1 -0.001704095 -0.000002122 0.010139815 7 8 0.010255588 -0.000000232 -0.009958887 ------------------------------------------------------------------- Cartesian Forces: Max 0.091549237 RMS 0.029249150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073717572 RMS 0.016846309 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00486 0.02242 0.02246 0.02729 0.03065 Eigenvalues --- 0.06896 0.14696 0.15813 0.23327 0.32017 Eigenvalues --- 0.43897 0.46475 0.46986 0.599081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.51643600D-02 EMin= 4.85753609D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02979440 RMS(Int)= 0.00095463 Iteration 2 RMS(Cart)= 0.00089398 RMS(Int)= 0.00029462 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00029462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029462 Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00003771 Iteration 2 RMS(Cart)= 0.00001449 RMS(Int)= 0.00004216 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00004686 Iteration 4 RMS(Cart)= 0.00000329 RMS(Int)= 0.00004952 Iteration 5 RMS(Cart)= 0.00000157 RMS(Int)= 0.00005087 Iteration 6 RMS(Cart)= 0.00000075 RMS(Int)= 0.00005152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20489 0.07372 0.00000 0.12918 0.12895 2.33384 R2 2.54439 0.01451 0.00000 -0.00445 -0.00445 2.53994 R3 2.11356 -0.00577 0.00000 -0.03026 -0.03000 2.08356 R4 6.87294 0.01970 0.00000 0.00000 -0.00000 6.87294 R5 5.02855 -0.03050 0.00000 -0.15993 -0.16034 4.86820 R6 1.90162 0.00023 0.00000 0.00077 0.00077 1.90238 R7 1.90717 -0.00038 0.00000 0.00067 0.00067 1.90784 R8 7.52726 -0.00324 0.00000 -0.07660 -0.07682 7.45044 A1 2.11104 0.01181 0.00000 0.04131 0.04102 2.15206 A2 2.22722 -0.00533 0.00000 -0.07631 -0.07582 2.15140 A3 1.94493 -0.00647 0.00000 0.03499 0.03470 1.97962 A4 2.45068 -0.01523 0.00000 0.04112 0.04101 2.49170 A5 2.11315 0.00117 0.00000 -0.00195 -0.00195 2.11120 A6 2.08490 -0.00066 0.00000 0.00867 0.00867 2.09357 A7 2.08513 -0.00052 0.00000 -0.00672 -0.00672 2.07841 A8 1.11907 0.01048 0.00000 0.03286 0.03337 1.15244 A9 0.48621 0.01008 0.00000 0.00232 0.00141 0.48763 D1 3.14155 0.00000 0.00000 -0.00921 -0.00894 3.13262 D2 0.00001 -0.00000 0.00000 0.00749 0.00725 0.00726 D3 -3.14156 -0.00000 0.00000 0.00942 0.00968 -3.13188 D4 0.00002 -0.00000 0.00000 0.00745 0.00772 0.00775 D5 -0.00002 0.00000 0.00000 -0.00480 -0.00507 -0.00508 D6 3.14157 0.00000 0.00000 -0.00676 -0.00703 3.13454 D7 -0.00001 0.00000 0.00000 -0.00354 -0.00314 -0.00314 D8 -3.14155 -0.00000 0.00000 0.01184 0.01160 -3.12995 D9 -0.00001 0.00000 0.00000 -0.00357 -0.00362 -0.00362 D10 0.00000 -0.00000 0.00000 0.00263 0.00268 0.00269 Item Value Threshold Converged? Maximum Force 0.065500 0.000450 NO RMS Force 0.016313 0.000300 NO Maximum Displacement 0.107706 0.001800 NO RMS Displacement 0.029966 0.001200 NO Predicted change in Energy=-8.049955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238349 -0.006584 -0.266540 2 8 0 -0.641978 -0.003557 0.900651 3 7 0 1.064478 -0.000240 -0.596913 4 1 0 1.354310 0.005381 -1.560969 5 1 0 1.768101 0.000642 0.127086 6 1 0 -0.911913 0.000209 -1.139424 7 8 0 -2.785507 0.004148 2.329544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.235015 0.000000 3 N 1.344078 2.270397 0.000000 4 H 2.052377 3.169356 1.006697 0.000000 5 H 2.044708 2.531185 1.009584 1.738038 0.000000 6 H 1.102571 2.057860 2.049498 2.305102 2.964207 7 O 3.637002 2.576143 4.835965 5.681037 5.058278 6 7 6 H 0.000000 7 O 3.942602 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.0164017 2.4610305 2.3786163 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 99.9828355949 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.02D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.009042 -0.003352 0.004657 Rot= 0.999999 0.000778 0.001064 -0.000012 Ang= 0.15 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.964867798 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012527770 0.001908973 0.016504305 2 8 0.001651154 -0.000681951 -0.008748565 3 7 0.001411330 -0.000436859 0.000084169 4 1 -0.000356988 -0.000117694 0.000107556 5 1 -0.000694065 0.000010193 0.000411563 6 1 -0.000915265 -0.000617970 0.003310176 7 8 0.011431603 -0.000064691 -0.011669203 ------------------------------------------------------------------- Cartesian Forces: Max 0.016504305 RMS 0.006151797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010294799 RMS 0.003017964 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.61D-03 DEPred=-8.05D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 1.8891D+00 7.4241D-01 Trust test= 8.21D-01 RLast= 2.47D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.02242 0.02246 0.02742 0.03102 Eigenvalues --- 0.06913 0.14698 0.15849 0.23351 0.32052 Eigenvalues --- 0.45575 0.46721 0.46988 0.635831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.75628437D-04 EMin= 4.88207028D-03 Quartic linear search produced a step of -0.06159. Iteration 1 RMS(Cart)= 0.01979347 RMS(Int)= 0.00026621 Iteration 2 RMS(Cart)= 0.00021327 RMS(Int)= 0.00011464 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011464 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000907 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33384 -0.01029 -0.00794 -0.00263 -0.01040 2.32344 R2 2.53994 0.00020 0.00027 0.00129 0.00157 2.54150 R3 2.08356 -0.00030 0.00185 -0.00745 -0.00555 2.07801 R4 6.87294 -0.00955 0.00000 0.00000 -0.00001 6.87293 R5 4.86820 -0.00237 0.00988 0.02684 0.03687 4.90507 R6 1.90238 -0.00021 -0.00005 -0.00044 -0.00049 1.90189 R7 1.90784 -0.00019 -0.00004 -0.00061 -0.00065 1.90719 R8 7.45044 -0.00474 0.00473 -0.07550 -0.07084 7.37960 A1 2.15206 -0.00207 -0.00253 0.00487 0.00221 2.15427 A2 2.15140 0.00154 0.00467 -0.02051 -0.01584 2.13556 A3 1.97962 0.00054 -0.00214 0.01596 0.01369 1.99331 A4 2.49170 0.00207 -0.00253 -0.02389 -0.02622 2.46548 A5 2.11120 0.00010 0.00012 0.00003 0.00015 2.11135 A6 2.09357 -0.00080 -0.00053 -0.00512 -0.00565 2.08792 A7 2.07841 0.00070 0.00041 0.00509 0.00551 2.08392 A8 1.15244 -0.00244 -0.00206 0.03465 0.03261 1.18505 A9 0.48763 -0.00116 -0.00009 0.00978 0.00946 0.49708 D1 3.13262 0.00033 0.00055 0.01380 0.01430 -3.13627 D2 0.00726 -0.00028 -0.00045 -0.01255 -0.01283 -0.00557 D3 -3.13188 -0.00038 -0.00060 -0.01563 -0.01636 3.13494 D4 0.00775 -0.00030 -0.00048 -0.01235 -0.01296 -0.00522 D5 -0.00508 0.00019 0.00031 0.00808 0.00852 0.00344 D6 3.13454 0.00027 0.00043 0.01135 0.01192 -3.13672 D7 -0.00314 0.00013 0.00019 0.00533 0.00564 0.00250 D8 -3.12995 -0.00041 -0.00071 -0.01861 -0.01911 3.13413 D9 -0.00362 0.00013 0.00022 0.00626 0.00640 0.00278 D10 0.00269 -0.00012 -0.00017 -0.00459 -0.00479 -0.00210 Item Value Threshold Converged? Maximum Force 0.006234 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.052937 0.001800 NO RMS Displacement 0.019735 0.001200 NO Predicted change in Energy=-1.158871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230931 0.004327 -0.257714 2 8 0 -0.622451 0.001953 0.907794 3 7 0 1.068971 0.000249 -0.602690 4 1 0 1.348207 -0.003335 -1.569607 5 1 0 1.776255 -0.000472 0.117253 6 1 0 -0.924025 -0.000095 -1.111412 7 8 0 -2.806884 -0.002628 2.309810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.229513 0.000000 3 N 1.344906 2.267702 0.000000 4 H 2.052998 3.165602 1.006436 0.000000 5 H 2.041916 2.525619 1.009242 1.740324 0.000000 6 H 1.099635 2.041603 2.056898 2.317971 2.966670 7 O 3.636998 2.595654 4.848187 5.684598 5.080598 6 7 6 H 0.000000 7 O 3.905115 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.0677425 2.4521066 2.3703272 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 99.9969610103 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.05D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.007828 0.005464 0.000665 Rot= 0.999996 -0.001275 0.002335 0.000016 Ang= -0.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.964975928 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010736220 -0.001279982 0.012087986 2 8 -0.000378581 0.000461249 -0.001424043 3 7 0.000084601 0.000298547 -0.000151972 4 1 -0.000029296 0.000077344 0.000066427 5 1 -0.000136153 -0.000009353 0.000186441 6 1 -0.000342057 0.000412844 0.000463199 7 8 0.011537705 0.000039351 -0.011228038 ------------------------------------------------------------------- Cartesian Forces: Max 0.012087986 RMS 0.005001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008450562 RMS 0.002274575 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 5 out of 21 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= -1.08D-04 DEPred=-1.16D-04 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.8891D+00 3.0515D-01 Trust test= 9.33D-01 RLast= 1.02D-01 DXMaxT set to 1.12D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00625 0.02242 0.02246 0.03061 0.03149 Eigenvalues --- 0.06497 0.14337 0.15704 0.23333 0.32189 Eigenvalues --- 0.41317 0.46413 0.46991 0.574931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.63434538D-05 EMin= 6.25394746D-03 Quartic linear search produced a step of -0.06267. Iteration 1 RMS(Cart)= 0.01992888 RMS(Int)= 0.00028550 Iteration 2 RMS(Cart)= 0.00022204 RMS(Int)= 0.00011507 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011507 Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00003170 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00003524 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00003725 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00003826 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32344 -0.00459 0.00065 -0.00337 -0.00236 2.32108 R2 2.54150 -0.00011 -0.00010 -0.00019 -0.00029 2.54121 R3 2.07801 0.00086 0.00035 -0.00136 -0.00100 2.07701 R4 6.87293 -0.00845 0.00000 0.00000 0.00000 6.87293 R5 4.90507 -0.00427 -0.00231 -0.03248 -0.03441 4.87066 R6 1.90189 -0.00007 0.00003 -0.00023 -0.00020 1.90169 R7 1.90719 0.00004 0.00004 -0.00014 -0.00010 1.90709 R8 7.37960 -0.00351 0.00444 0.03272 0.03717 7.41677 A1 2.15427 -0.00155 -0.00014 0.00008 -0.00006 2.15421 A2 2.13556 0.00250 0.00099 -0.00687 -0.00595 2.12961 A3 1.99331 -0.00095 -0.00086 0.00690 0.00604 1.99935 A4 2.46548 -0.00017 0.00164 0.03350 0.03542 2.50090 A5 2.11135 0.00013 -0.00001 0.00012 0.00011 2.11146 A6 2.08792 -0.00028 0.00035 -0.00251 -0.00215 2.08576 A7 2.08392 0.00015 -0.00035 0.00239 0.00204 2.08596 A8 1.18505 -0.00241 -0.00204 -0.01526 -0.01734 1.16771 A9 0.49708 0.00008 -0.00059 -0.01135 -0.01213 0.48496 D1 -3.13627 -0.00021 -0.00090 -0.00689 -0.00769 3.13923 D2 -0.00557 0.00019 0.00080 0.00658 0.00737 0.00180 D3 3.13494 0.00026 0.00103 0.00813 0.00916 -3.13908 D4 -0.00522 0.00020 0.00081 0.00647 0.00728 0.00207 D5 0.00344 -0.00013 -0.00053 -0.00427 -0.00481 -0.00137 D6 -3.13672 -0.00019 -0.00075 -0.00593 -0.00669 3.13978 D7 0.00250 -0.00008 -0.00035 -0.00307 -0.00327 -0.00077 D8 3.13413 0.00028 0.00120 0.00923 0.01052 -3.13854 D9 0.00278 -0.00010 -0.00040 -0.00322 -0.00369 -0.00092 D10 -0.00210 0.00007 0.00030 0.00251 0.00276 0.00067 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.049583 0.001800 NO RMS Displacement 0.020022 0.001200 NO Predicted change in Energy=-2.569718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236349 -0.001687 -0.270182 2 8 0 -0.642897 -0.000968 0.888848 3 7 0 1.067896 -0.000043 -0.597746 4 1 0 1.360093 0.001459 -1.560719 5 1 0 1.763900 0.000074 0.133031 6 1 0 -0.922855 0.000129 -1.128521 7 8 0 -2.780646 0.001036 2.328723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.228264 0.000000 3 N 1.344751 2.266445 0.000000 4 H 2.052834 3.164231 1.006330 0.000000 5 H 2.040486 2.522684 1.009187 1.741222 0.000000 6 H 1.099109 2.036703 2.060294 2.323500 2.968193 7 O 3.636999 2.577444 4.834821 5.680976 5.047174 6 7 6 H 0.000000 7 O 3.924784 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.5667992 2.4631166 2.3811650 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.1437058980 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.004641 -0.003002 -0.007469 Rot= 0.999997 0.000753 -0.002451 -0.000054 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.964988829 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011587313 0.000488950 0.011110541 2 8 0.000222556 -0.000174463 0.001139471 3 7 -0.000107618 -0.000115851 -0.000327010 4 1 0.000095119 -0.000030039 0.000029818 5 1 0.000009740 0.000004739 0.000090893 6 1 0.000153448 -0.000156846 -0.000425588 7 8 0.011214067 -0.000016490 -0.011618125 ------------------------------------------------------------------- Cartesian Forces: Max 0.011618125 RMS 0.004978259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008400139 RMS 0.002248356 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 5 out of 21 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= -1.29D-05 DEPred=-2.57D-05 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 1.8891D+00 2.0821D-01 Trust test= 5.02D-01 RLast= 6.94D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00690 0.02242 0.02246 0.03100 0.03402 Eigenvalues --- 0.07499 0.13947 0.15744 0.23360 0.32118 Eigenvalues --- 0.42164 0.46390 0.47000 0.579471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.30927215D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59899 0.40101 Iteration 1 RMS(Cart)= 0.00786335 RMS(Int)= 0.00004887 Iteration 2 RMS(Cart)= 0.00002917 RMS(Int)= 0.00002810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002810 Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32108 -0.00279 0.00095 0.00019 0.00106 2.32214 R2 2.54121 0.00005 0.00012 -0.00008 0.00004 2.54125 R3 2.07701 0.00118 0.00040 0.00010 0.00049 2.07750 R4 6.87293 -0.00840 -0.00000 0.00000 0.00001 6.87294 R5 4.87066 -0.00438 0.01380 0.00051 0.01423 4.88489 R6 1.90169 -0.00000 0.00008 -0.00007 0.00001 1.90170 R7 1.90709 0.00007 0.00004 0.00014 0.00018 1.90727 R8 7.41677 -0.00338 -0.01491 -0.00055 -0.01545 7.40132 A1 2.15421 -0.00158 0.00002 -0.00048 -0.00045 2.15376 A2 2.12961 0.00337 0.00239 0.00018 0.00257 2.13218 A3 1.99935 -0.00180 -0.00242 0.00030 -0.00211 1.99724 A4 2.50090 -0.00161 -0.01421 -0.00069 -0.01496 2.48595 A5 2.11146 0.00016 -0.00005 0.00105 0.00101 2.11247 A6 2.08576 -0.00013 0.00086 -0.00135 -0.00048 2.08528 A7 2.08596 -0.00003 -0.00082 0.00030 -0.00052 2.08543 A8 1.16771 -0.00243 0.00695 0.00026 0.00722 1.17494 A9 0.48496 0.00067 0.00486 0.00025 0.00516 0.49012 D1 3.13923 0.00008 0.00308 -0.00111 0.00194 3.14117 D2 0.00180 -0.00007 -0.00296 0.00102 -0.00194 -0.00014 D3 -3.13908 -0.00010 -0.00367 0.00128 -0.00240 -3.14148 D4 0.00207 -0.00008 -0.00292 0.00101 -0.00191 0.00016 D5 -0.00137 0.00005 0.00193 -0.00071 0.00122 -0.00015 D6 3.13978 0.00007 0.00268 -0.00097 0.00171 3.14148 D7 -0.00077 0.00003 0.00131 -0.00044 0.00083 0.00006 D8 -3.13854 -0.00011 -0.00422 0.00152 -0.00273 -3.14127 D9 -0.00092 0.00004 0.00148 -0.00052 0.00099 0.00007 D10 0.00067 -0.00003 -0.00111 0.00038 -0.00072 -0.00005 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.019606 0.001800 NO RMS Displacement 0.007856 0.001200 NO Predicted change in Energy=-5.741531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234233 -0.000139 -0.265409 2 8 0 -0.634081 -0.000242 0.896541 3 7 0 1.068219 0.000034 -0.600119 4 1 0 1.356110 0.000216 -1.564396 5 1 0 1.767930 -0.000056 0.127242 6 1 0 -0.923783 0.000087 -1.121640 7 8 0 -2.791021 0.000100 2.321214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.228823 0.000000 3 N 1.344772 2.266675 0.000000 4 H 2.053426 3.164976 1.006336 0.000000 5 H 2.040302 2.522197 1.009282 1.741045 0.000000 6 H 1.099368 2.038868 2.059139 2.322487 2.967326 7 O 3.637002 2.584973 4.840239 5.683015 5.059402 6 7 6 H 0.000000 7 O 3.916608 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.3757688 2.4586968 2.3768219 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.0851663907 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.94D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.002026 0.000761 0.002774 Rot= 1.000000 -0.000191 0.000942 0.000013 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.964994665 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011271372 0.000032898 0.011482930 2 8 -0.000066121 -0.000010381 0.000041655 3 7 0.000021751 -0.000008345 -0.000071287 4 1 0.000007659 -0.000002052 0.000011201 5 1 -0.000017715 0.000000213 0.000030705 6 1 -0.000029172 -0.000010389 -0.000031687 7 8 0.011354969 -0.000001944 -0.011463517 ------------------------------------------------------------------- Cartesian Forces: Max 0.011482930 RMS 0.004972617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008423139 RMS 0.002241442 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.84D-06 DEPred=-5.74D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 1.8891D+00 8.4255D-02 Trust test= 1.02D+00 RLast= 2.81D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00715 0.02242 0.02246 0.03084 0.03408 Eigenvalues --- 0.07487 0.13704 0.15741 0.23328 0.32154 Eigenvalues --- 0.42614 0.46421 0.46969 0.578791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.01821669D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49405 0.36936 0.13660 Iteration 1 RMS(Cart)= 0.00143193 RMS(Int)= 0.00001233 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001227 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32214 -0.00354 -0.00021 0.00030 0.00005 2.32219 R2 2.54125 0.00002 0.00002 -0.00001 0.00001 2.54126 R3 2.07750 0.00102 -0.00011 0.00023 0.00012 2.07762 R4 6.87294 -0.00842 -0.00000 0.00000 -0.00000 6.87294 R5 4.88489 -0.00433 -0.00250 0.00007 -0.00246 4.88243 R6 1.90170 -0.00001 0.00002 -0.00003 -0.00001 1.90169 R7 1.90727 0.00001 -0.00008 0.00009 0.00002 1.90728 R8 7.40132 -0.00345 0.00274 0.00066 0.00340 7.40472 A1 2.15376 -0.00151 0.00024 -0.00032 -0.00008 2.15368 A2 2.13218 0.00300 -0.00049 0.00053 0.00004 2.13222 A3 1.99724 -0.00149 0.00024 -0.00020 0.00004 1.99728 A4 2.48595 -0.00099 0.00273 -0.00035 0.00235 2.48829 A5 2.11247 0.00003 -0.00052 0.00068 0.00016 2.11263 A6 2.08528 -0.00005 0.00054 -0.00077 -0.00023 2.08505 A7 2.08543 0.00002 -0.00001 0.00009 0.00007 2.08551 A8 1.17494 -0.00242 -0.00129 -0.00030 -0.00158 1.17336 A9 0.49012 0.00041 -0.00095 0.00012 -0.00081 0.48931 D1 3.14117 0.00001 0.00007 0.00015 0.00021 3.14137 D2 -0.00014 -0.00000 -0.00003 -0.00010 -0.00012 -0.00026 D3 -3.14148 -0.00001 -0.00004 -0.00016 -0.00020 3.14151 D4 0.00016 -0.00001 -0.00003 -0.00013 -0.00016 -0.00000 D5 -0.00015 0.00000 0.00004 0.00007 0.00011 -0.00004 D6 3.14148 0.00001 0.00005 0.00010 0.00015 -3.14155 D7 0.00006 0.00000 0.00003 0.00004 0.00005 0.00011 D8 -3.14127 -0.00001 -0.00006 -0.00018 -0.00025 -3.14152 D9 0.00007 0.00000 0.00001 0.00005 0.00006 0.00013 D10 -0.00005 -0.00000 -0.00001 -0.00004 -0.00005 -0.00010 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003513 0.001800 NO RMS Displacement 0.001434 0.001200 NO Predicted change in Energy=-1.529010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234684 0.000000 -0.266261 2 8 0 -0.635491 -0.000157 0.895389 3 7 0 1.068071 0.000036 -0.599799 4 1 0 1.356983 0.000099 -1.563765 5 1 0 1.766964 -0.000069 0.128361 6 1 0 -0.923539 0.000086 -1.123132 7 8 0 -2.789162 0.000005 2.322642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.228852 0.000000 3 N 1.344775 2.266652 0.000000 4 H 2.053514 3.165026 1.006330 0.000000 5 H 2.040178 2.521929 1.009291 1.741084 0.000000 6 H 1.099431 2.038970 2.059221 2.322701 2.967329 7 O 3.637001 2.583670 4.839309 5.682841 5.056991 6 7 6 H 0.000000 7 O 3.918407 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 71.3935738 2.4594507 2.3775462 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.0922879810 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000380 0.000072 -0.000442 Rot= 1.000000 -0.000016 -0.000185 -0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.964994816 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011338353 -0.000005719 0.011471781 2 8 -0.000001802 0.000003281 0.000037201 3 7 0.000016385 0.000000766 -0.000036515 4 1 0.000002236 0.000000305 0.000006234 5 1 -0.000010033 -0.000000089 0.000016752 6 1 -0.000003200 0.000002011 -0.000003608 7 8 0.011334766 -0.000000555 -0.011491844 ------------------------------------------------------------------- Cartesian Forces: Max 0.011491844 RMS 0.004979495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008436813 RMS 0.002245025 Search for a local minimum. Step number 6 out of a maximum of 37 on scan point 5 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.52D-07 DEPred=-1.53D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 5.16D-03 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00741 0.02242 0.02246 0.03088 0.03523 Eigenvalues --- 0.07485 0.12631 0.15747 0.23330 0.31944 Eigenvalues --- 0.42634 0.46409 0.46930 0.578491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.45234012D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02194 0.07380 -0.06543 -0.03032 Iteration 1 RMS(Cart)= 0.00011915 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32219 -0.00356 0.00003 0.00001 0.00005 2.32225 R2 2.54126 0.00001 -0.00001 0.00002 0.00001 2.54127 R3 2.07762 0.00099 0.00002 -0.00001 0.00000 2.07763 R4 6.87294 -0.00844 0.00000 0.00000 -0.00000 6.87293 R5 4.88243 -0.00430 0.00027 -0.00005 0.00022 4.88265 R6 1.90169 -0.00001 -0.00001 -0.00001 -0.00001 1.90167 R7 1.90728 0.00000 0.00001 0.00000 0.00002 1.90730 R8 7.40472 -0.00347 -0.00028 -0.00007 -0.00035 7.40437 A1 2.15368 -0.00152 -0.00005 -0.00002 -0.00006 2.15362 A2 2.13222 0.00302 0.00007 -0.00005 0.00001 2.13223 A3 1.99728 -0.00151 -0.00002 0.00007 0.00005 1.99733 A4 2.48829 -0.00102 -0.00031 0.00003 -0.00027 2.48803 A5 2.11263 0.00002 0.00010 0.00004 0.00014 2.11277 A6 2.08505 -0.00003 -0.00012 -0.00010 -0.00022 2.08483 A7 2.08551 0.00001 0.00001 0.00006 0.00008 2.08558 A8 1.17336 -0.00242 0.00013 0.00003 0.00016 1.17352 A9 0.48931 0.00042 0.00011 -0.00001 0.00010 0.48940 D1 3.14137 -0.00000 -0.00004 0.00004 -0.00000 3.14137 D2 -0.00026 0.00000 0.00004 0.00000 0.00004 -0.00022 D3 3.14151 0.00000 0.00004 -0.00002 0.00002 3.14154 D4 -0.00000 0.00000 0.00003 -0.00001 0.00002 0.00002 D5 -0.00004 -0.00000 -0.00003 0.00001 -0.00001 -0.00005 D6 -3.14155 -0.00000 -0.00004 0.00002 -0.00002 -3.14157 D7 0.00011 -0.00000 -0.00002 -0.00000 -0.00002 0.00010 D8 -3.14152 0.00000 0.00005 -0.00003 0.00002 -3.14150 D9 0.00013 -0.00000 -0.00002 -0.00000 -0.00002 0.00011 D10 -0.00010 0.00000 0.00001 0.00000 0.00001 -0.00008 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-8.499072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2289 -DE/DX = -0.0036 ! ! R2 R(1,3) 1.3448 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0994 -DE/DX = 0.001 ! ! R4 R(1,7) 3.637 -DE/DX = -0.0084 ! ! R5 R(2,7) 2.5837 -DE/DX = -0.0043 ! ! R6 R(3,4) 1.0063 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0093 -DE/DX = 0.0 ! ! R8 R(6,7) 3.9184 -DE/DX = -0.0035 ! ! A1 A(2,1,3) 123.3967 -DE/DX = -0.0015 ! ! A2 A(2,1,6) 122.1675 -DE/DX = 0.003 ! ! A3 A(3,1,6) 114.4358 -DE/DX = -0.0015 ! ! A4 A(1,2,7) 142.5688 -DE/DX = -0.001 ! ! A5 A(1,3,4) 121.0447 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.4645 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.4908 -DE/DX = 0.0 ! ! A8 A(1,6,7) 67.2286 -DE/DX = -0.0024 ! ! A9 A(2,7,6) 28.0351 -DE/DX = 0.0004 ! ! D1 D(3,1,2,7) 179.9875 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0149 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 179.9954 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -0.0024 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -179.9978 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0065 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -179.9957 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0075 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) -0.0055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02140158 RMS(Int)= 0.03630188 Iteration 2 RMS(Cart)= 0.00680851 RMS(Int)= 0.03516828 Iteration 3 RMS(Cart)= 0.00007877 RMS(Int)= 0.03516817 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.03516817 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.03516817 Iteration 1 RMS(Cart)= 0.01342280 RMS(Int)= 0.01678471 Iteration 2 RMS(Cart)= 0.00638917 RMS(Int)= 0.01876031 Iteration 3 RMS(Cart)= 0.00304650 RMS(Int)= 0.02085923 Iteration 4 RMS(Cart)= 0.00145390 RMS(Int)= 0.02204865 Iteration 5 RMS(Cart)= 0.00069414 RMS(Int)= 0.02265172 Iteration 6 RMS(Cart)= 0.00033148 RMS(Int)= 0.02294699 Iteration 7 RMS(Cart)= 0.00015831 RMS(Int)= 0.02308960 Iteration 8 RMS(Cart)= 0.00007561 RMS(Int)= 0.02315806 Iteration 9 RMS(Cart)= 0.00003611 RMS(Int)= 0.02319084 Iteration 10 RMS(Cart)= 0.00001725 RMS(Int)= 0.02320652 Iteration 11 RMS(Cart)= 0.00000824 RMS(Int)= 0.02321401 Iteration 12 RMS(Cart)= 0.00000393 RMS(Int)= 0.02321759 Iteration 13 RMS(Cart)= 0.00000188 RMS(Int)= 0.02321930 Iteration 14 RMS(Cart)= 0.00000090 RMS(Int)= 0.02322011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269255 -0.000014 -0.248976 2 8 0 -0.607001 -0.000155 0.871108 3 7 0 1.036127 0.000034 -0.572124 4 1 0 1.332848 0.000106 -1.533710 5 1 0 1.729042 -0.000069 0.161742 6 1 0 -0.921042 0.000089 -1.157807 7 8 0 -2.691578 0.000009 2.273201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.169898 0.000000 3 N 1.344786 2.186958 0.000000 4 H 2.053601 3.089686 1.006325 0.000000 5 H 2.040069 2.441372 1.009302 1.741128 0.000000 6 H 1.118391 2.053075 2.042923 2.285022 2.960431 7 O 3.497002 2.512235 4.689526 5.539727 4.898994 6 7 6 H 0.000000 7 O 3.860908 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 69.8892765 2.6254325 2.5303774 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.5637356906 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.40D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.025312 -0.000005 -0.021342 Rot= 0.999997 0.000002 -0.002563 -0.000001 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.963070320 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020679754 0.000009462 -0.077125378 2 8 -0.044520493 -0.000009360 0.090593848 3 7 0.011467330 0.000001321 -0.010941713 4 1 0.000883626 -0.000000031 0.000063512 5 1 -0.000323192 -0.000000038 -0.000227209 6 1 -0.001253119 -0.000000524 0.010597639 7 8 0.013066093 -0.000000831 -0.012960698 ------------------------------------------------------------------- Cartesian Forces: Max 0.090593848 RMS 0.028677219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071636624 RMS 0.016485922 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00740 0.02242 0.02246 0.03081 0.03512 Eigenvalues --- 0.07490 0.12631 0.15747 0.23321 0.31578 Eigenvalues --- 0.42680 0.46411 0.46930 0.580691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48429847D-02 EMin= 7.40255464D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02928069 RMS(Int)= 0.00073543 Iteration 2 RMS(Cart)= 0.00069986 RMS(Int)= 0.00018670 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00018670 Iteration 1 RMS(Cart)= 0.00002655 RMS(Int)= 0.00003309 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.00003699 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00004112 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00004345 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00004463 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00004520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21079 0.07164 0.00000 0.12928 0.12898 2.33977 R2 2.54128 0.01434 0.00000 -0.00145 -0.00145 2.53983 R3 2.11345 -0.00618 0.00000 -0.03019 -0.03002 2.08343 R4 6.60838 0.01752 0.00000 0.00000 -0.00000 6.60838 R5 4.74744 -0.03173 0.00000 -0.14305 -0.14348 4.60396 R6 1.90168 0.00020 0.00000 0.00050 0.00050 1.90218 R7 1.90730 -0.00039 0.00000 0.00088 0.00088 1.90818 R8 7.29606 -0.00391 0.00000 -0.07501 -0.07512 7.22094 A1 2.10633 0.01153 0.00000 0.03825 0.03807 2.14440 A2 2.22657 -0.00480 0.00000 -0.06327 -0.06293 2.16364 A3 1.95028 -0.00673 0.00000 0.02502 0.02485 1.97513 A4 2.45576 -0.01517 0.00000 0.02453 0.02430 2.48006 A5 2.11277 0.00114 0.00000 0.00060 0.00060 2.11337 A6 2.08483 -0.00065 0.00000 0.00529 0.00529 2.09012 A7 2.08558 -0.00050 0.00000 -0.00588 -0.00588 2.07970 A8 1.09855 0.00969 0.00000 0.03195 0.03239 1.13094 A9 0.50230 0.01028 0.00000 0.00678 0.00624 0.50854 D1 3.14137 0.00000 0.00000 -0.00210 -0.00204 3.13933 D2 -0.00023 0.00000 0.00000 0.00232 0.00227 0.00204 D3 3.14153 -0.00000 0.00000 0.00259 0.00265 -3.13900 D4 0.00002 -0.00000 0.00000 0.00202 0.00208 0.00210 D5 -0.00005 0.00000 0.00000 -0.00118 -0.00124 -0.00129 D6 -3.14157 0.00000 0.00000 -0.00176 -0.00182 3.13980 D7 0.00011 0.00000 0.00000 -0.00108 -0.00099 -0.00088 D8 -3.14149 0.00000 0.00000 0.00301 0.00295 -3.13854 D9 0.00011 -0.00000 0.00000 -0.00110 -0.00111 -0.00100 D10 -0.00008 -0.00000 0.00000 0.00082 0.00085 0.00077 Item Value Threshold Converged? Maximum Force 0.064277 0.000450 NO RMS Force 0.016113 0.000300 NO Maximum Displacement 0.090445 0.001800 NO RMS Displacement 0.029434 0.001200 NO Predicted change in Energy=-7.808625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256461 -0.001688 -0.256552 2 8 0 -0.654862 -0.000880 0.915753 3 7 0 1.047090 -0.000079 -0.583869 4 1 0 1.341248 0.001443 -1.546518 5 1 0 1.746633 0.000043 0.144326 6 1 0 -0.923986 0.000161 -1.134004 7 8 0 -2.690520 0.001001 2.254299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238152 0.000000 3 N 1.344018 2.268371 0.000000 4 H 2.053459 3.169737 1.006590 0.000000 5 H 2.042815 2.522356 1.009767 1.738762 0.000000 6 H 1.102504 2.067349 2.046408 2.302488 2.960800 7 O 3.497002 2.436311 4.693072 5.540880 4.913280 6 7 6 H 0.000000 7 O 3.821157 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.3609147 2.6165707 2.5227560 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 101.2413359728 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.88D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.008260 -0.000824 0.007978 Rot= 0.999999 0.000225 0.001697 -0.000025 Ang= 0.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.969655923 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012466114 0.000507166 0.017010862 2 8 0.000179984 -0.000176418 -0.008354579 3 7 0.000543557 -0.000118816 0.001412026 4 1 -0.000490800 -0.000032022 -0.000003344 5 1 -0.000509811 0.000004530 0.000187814 6 1 -0.001797320 -0.000163039 0.004557821 7 8 0.014540504 -0.000021401 -0.014810601 ------------------------------------------------------------------- Cartesian Forces: Max 0.017010862 RMS 0.006805267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011133055 RMS 0.003422764 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.59D-03 DEPred=-7.81D-03 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.8891D+00 6.8130D-01 Trust test= 8.43D-01 RLast= 2.27D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.02242 0.02246 0.03104 0.03522 Eigenvalues --- 0.07132 0.12657 0.15775 0.23372 0.31625 Eigenvalues --- 0.44679 0.46483 0.46942 0.630671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.79948897D-04 EMin= 7.40374493D-03 Quartic linear search produced a step of -0.04330. Iteration 1 RMS(Cart)= 0.00893582 RMS(Int)= 0.00010057 Iteration 2 RMS(Cart)= 0.00009129 RMS(Int)= 0.00001870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001870 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33977 -0.01068 -0.00558 -0.00283 -0.00837 2.33140 R2 2.53983 -0.00083 0.00006 -0.00163 -0.00157 2.53826 R3 2.08343 -0.00014 0.00130 -0.00826 -0.00695 2.07648 R4 6.60838 -0.01113 0.00000 0.00000 -0.00001 6.60837 R5 4.60396 -0.00406 0.00621 -0.00789 -0.00163 4.60233 R6 1.90218 -0.00014 -0.00002 -0.00039 -0.00041 1.90176 R7 1.90818 -0.00022 -0.00004 -0.00066 -0.00069 1.90749 R8 7.22094 -0.00603 0.00325 -0.04600 -0.04274 7.17820 A1 2.14440 -0.00254 -0.00165 0.00389 0.00224 2.14665 A2 2.16364 0.00137 0.00272 -0.02958 -0.02686 2.13678 A3 1.97513 0.00117 -0.00108 0.02570 0.02462 1.99975 A4 2.48006 0.00247 -0.00105 0.01024 0.00922 2.48928 A5 2.11337 -0.00028 -0.00003 -0.00118 -0.00121 2.11216 A6 2.09012 -0.00034 -0.00023 -0.00492 -0.00515 2.08497 A7 2.07970 0.00061 0.00025 0.00610 0.00635 2.08605 A8 1.13094 -0.00261 -0.00140 0.02080 0.01941 1.15035 A9 0.50854 -0.00123 -0.00027 -0.00147 -0.00177 0.50677 D1 3.13933 0.00009 0.00009 0.00198 0.00203 3.14136 D2 0.00204 -0.00007 -0.00010 -0.00127 -0.00135 0.00070 D3 -3.13900 -0.00010 -0.00011 -0.00190 -0.00204 -3.14104 D4 0.00210 -0.00008 -0.00009 -0.00155 -0.00166 0.00043 D5 -0.00129 0.00005 0.00005 0.00091 0.00098 -0.00031 D6 3.13980 0.00007 0.00008 0.00126 0.00136 3.14116 D7 -0.00088 0.00003 0.00004 0.00057 0.00059 -0.00030 D8 -3.13854 -0.00011 -0.00013 -0.00237 -0.00249 -3.14103 D9 -0.00100 0.00003 0.00005 0.00060 0.00065 -0.00035 D10 0.00077 -0.00003 -0.00004 -0.00047 -0.00050 0.00026 Item Value Threshold Converged? Maximum Force 0.005969 0.000450 NO RMS Force 0.001750 0.000300 NO Maximum Displacement 0.024823 0.001800 NO RMS Displacement 0.008921 0.001200 NO Predicted change in Energy=-1.703126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253055 -0.000300 -0.260981 2 8 0 -0.656125 -0.000101 0.905042 3 7 0 1.050661 -0.000037 -0.584214 4 1 0 1.346462 0.000267 -1.546130 5 1 0 1.744012 -0.000039 0.149374 6 1 0 -0.937122 0.000155 -1.120903 7 8 0 -2.685690 0.000056 2.251247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.233724 0.000000 3 N 1.343188 2.265171 0.000000 4 H 2.051844 3.165217 1.006370 0.000000 5 H 2.038791 2.516285 1.009400 1.741488 0.000000 6 H 1.098824 2.045340 2.058959 2.322837 2.966830 7 O 3.496998 2.435447 4.690432 5.538801 4.903073 6 7 6 H 0.000000 7 O 3.798537 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.8586301 2.6201246 2.5266955 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 101.3909970910 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.003952 0.000701 -0.006893 Rot= 1.000000 -0.000172 0.000102 0.000002 Ang= -0.02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.969837921 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013913366 0.000108445 0.015035763 2 8 0.000016967 -0.000039571 -0.000939667 3 7 -0.000191057 -0.000025126 0.000179681 4 1 -0.000003832 -0.000005995 0.000005753 5 1 -0.000009306 0.000000502 0.000010063 6 1 -0.000252681 -0.000035914 0.000543139 7 8 0.014353277 -0.000002340 -0.014834732 ------------------------------------------------------------------- Cartesian Forces: Max 0.015035763 RMS 0.006351108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010816002 RMS 0.002884102 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 6 out of 21 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= -1.82D-04 DEPred=-1.70D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 1.8891D+00 1.8591D-01 Trust test= 1.07D+00 RLast= 6.20D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00735 0.02242 0.02246 0.03103 0.03516 Eigenvalues --- 0.07376 0.12644 0.15772 0.23365 0.31707 Eigenvalues --- 0.43592 0.46429 0.46933 0.590781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.28286071D-07 EMin= 7.34729674D-03 Quartic linear search produced a step of 0.13742. Iteration 1 RMS(Cart)= 0.00235641 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33140 -0.00527 -0.00115 0.00009 -0.00105 2.33035 R2 2.53826 -0.00025 -0.00022 -0.00042 -0.00064 2.53762 R3 2.07648 0.00120 -0.00096 0.00003 -0.00092 2.07556 R4 6.60837 -0.01082 -0.00000 0.00000 -0.00000 6.60837 R5 4.60233 -0.00530 -0.00022 0.00335 0.00313 4.60545 R6 1.90176 -0.00001 -0.00006 0.00003 -0.00002 1.90174 R7 1.90749 0.00000 -0.00010 0.00007 -0.00003 1.90746 R8 7.17820 -0.00465 -0.00587 -0.00555 -0.01142 7.16677 A1 2.14665 -0.00195 0.00031 0.00038 0.00069 2.14734 A2 2.13678 0.00351 -0.00369 -0.00052 -0.00421 2.13258 A3 1.99975 -0.00157 0.00338 0.00014 0.00352 2.00327 A4 2.48928 -0.00087 0.00127 -0.00340 -0.00213 2.48716 A5 2.11216 0.00001 -0.00017 0.00022 0.00006 2.11222 A6 2.08497 -0.00002 -0.00071 0.00030 -0.00041 2.08456 A7 2.08605 0.00001 0.00087 -0.00052 0.00035 2.08640 A8 1.15035 -0.00302 0.00267 0.00258 0.00526 1.15561 A9 0.50677 0.00037 -0.00024 0.00133 0.00108 0.50784 D1 3.14136 0.00002 0.00028 0.00018 0.00045 -3.14137 D2 0.00070 -0.00002 -0.00018 -0.00032 -0.00050 0.00020 D3 -3.14104 -0.00002 -0.00028 -0.00028 -0.00057 3.14158 D4 0.00043 -0.00002 -0.00023 -0.00022 -0.00045 -0.00002 D5 -0.00031 0.00001 0.00014 0.00018 0.00032 0.00001 D6 3.14116 0.00002 0.00019 0.00024 0.00043 3.14159 D7 -0.00030 0.00001 0.00008 0.00013 0.00021 -0.00009 D8 -3.14103 -0.00002 -0.00034 -0.00032 -0.00066 3.14149 D9 -0.00035 0.00001 0.00009 0.00016 0.00025 -0.00010 D10 0.00026 -0.00001 -0.00007 -0.00012 -0.00019 0.00008 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.007739 0.001800 NO RMS Displacement 0.002356 0.001200 NO Predicted change in Energy=-2.941108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251801 0.000070 -0.260350 2 8 0 -0.654349 0.000060 0.905263 3 7 0 1.051270 -0.000014 -0.584778 4 1 0 1.346182 -0.000012 -1.546953 5 1 0 1.745026 -0.000072 0.148406 6 1 0 -0.939426 0.000131 -1.116808 7 8 0 -2.687760 -0.000162 2.248654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.233166 0.000000 3 N 1.342851 2.264808 0.000000 4 H 2.051560 3.164726 1.006357 0.000000 5 H 2.038235 2.515916 1.009384 1.741643 0.000000 6 H 1.098338 2.042068 2.060564 2.325731 2.967667 7 O 3.496998 2.437101 4.691341 5.538892 4.905164 6 7 6 H 0.000000 7 O 3.792494 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.9298324 2.6194581 2.5261661 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 101.4013206908 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001049 0.000181 -0.000352 Rot= 1.000000 -0.000049 0.000290 0.000006 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.969840791 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014302558 -0.000003191 0.014789895 2 8 -0.000041207 -0.000000444 0.000029998 3 7 -0.000041037 0.000001041 -0.000002832 4 1 0.000021653 0.000000578 0.000006827 5 1 0.000017243 -0.000000267 -0.000006269 6 1 -0.000026024 0.000000177 -0.000029773 7 8 0.014371931 0.000002106 -0.014787847 ------------------------------------------------------------------- Cartesian Forces: Max 0.014789895 RMS 0.006356638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010781042 RMS 0.002868143 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 6 out of 21 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= -2.87D-06 DEPred=-2.94D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 1.8891D+00 4.3326D-02 Trust test= 9.76D-01 RLast= 1.44D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00779 0.02242 0.02246 0.03099 0.03518 Eigenvalues --- 0.06991 0.12646 0.15787 0.23363 0.31728 Eigenvalues --- 0.43790 0.46421 0.46938 0.595501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.99901805D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84187 0.15813 Iteration 1 RMS(Cart)= 0.00075248 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33035 -0.00457 0.00017 -0.00011 0.00006 2.33040 R2 2.53762 -0.00000 0.00010 -0.00013 -0.00003 2.53759 R3 2.07556 0.00135 0.00015 -0.00002 0.00013 2.07569 R4 6.60837 -0.01078 0.00000 0.00000 -0.00000 6.60837 R5 4.60545 -0.00550 -0.00049 -0.00087 -0.00136 4.60409 R6 1.90174 -0.00000 0.00000 -0.00000 -0.00000 1.90174 R7 1.90746 0.00001 0.00000 0.00001 0.00002 1.90748 R8 7.16677 -0.00442 0.00181 0.00002 0.00183 7.16860 A1 2.14734 -0.00191 -0.00011 0.00006 -0.00005 2.14729 A2 2.13258 0.00381 0.00067 -0.00065 0.00001 2.13258 A3 2.00327 -0.00190 -0.00056 0.00060 0.00004 2.00332 A4 2.48716 -0.00128 0.00034 0.00095 0.00129 2.48845 A5 2.11222 0.00002 -0.00001 0.00014 0.00013 2.11235 A6 2.08456 0.00001 0.00007 -0.00005 0.00001 2.08458 A7 2.08640 -0.00003 -0.00006 -0.00008 -0.00014 2.08626 A8 1.15561 -0.00310 -0.00083 -0.00001 -0.00084 1.15477 A9 0.50784 0.00057 -0.00017 -0.00029 -0.00046 0.50739 D1 -3.14137 -0.00000 -0.00007 0.00005 -0.00002 -3.14140 D2 0.00020 -0.00000 0.00008 -0.00007 0.00001 0.00021 D3 3.14158 0.00000 0.00009 -0.00005 0.00004 -3.14157 D4 -0.00002 0.00000 0.00007 -0.00005 0.00003 0.00001 D5 0.00001 -0.00000 -0.00005 0.00006 0.00001 0.00001 D6 3.14159 -0.00000 -0.00007 0.00006 -0.00001 3.14159 D7 -0.00009 -0.00000 -0.00003 0.00003 -0.00000 -0.00009 D8 3.14149 0.00000 0.00010 -0.00008 0.00003 3.14152 D9 -0.00010 0.00000 -0.00004 0.00003 -0.00001 -0.00011 D10 0.00008 -0.00000 0.00003 -0.00003 0.00000 0.00008 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001885 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-5.386852D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252050 0.000054 -0.260794 2 8 0 -0.655110 0.000052 0.904675 3 7 0 1.051163 -0.000015 -0.584591 4 1 0 1.346658 0.000010 -1.546588 5 1 0 1.744584 -0.000077 0.148923 6 1 0 -0.939340 0.000125 -1.117607 7 8 0 -2.686763 -0.000149 2.249418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.233197 0.000000 3 N 1.342835 2.264791 0.000000 4 H 2.051617 3.164769 1.006357 0.000000 5 H 2.038238 2.515887 1.009394 1.741580 0.000000 6 H 1.098406 2.042158 2.060633 2.325901 2.967750 7 O 3.496998 2.436380 4.690810 5.538786 4.903969 6 7 6 H 0.000000 7 O 3.793460 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.9349011 2.6199179 2.5266002 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 101.4054413519 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.75D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000214 -0.000008 -0.000213 Rot= 1.000000 0.000002 -0.000099 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.969840839 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014369576 0.000000979 0.014794528 2 8 0.000007853 -0.000002002 0.000016129 3 7 -0.000010970 -0.000000057 -0.000000346 4 1 0.000007037 0.000000101 0.000001239 5 1 0.000005241 0.000000044 -0.000003867 6 1 0.000003848 -0.000000909 0.000000247 7 8 0.014356567 0.000001845 -0.014807929 ------------------------------------------------------------------- Cartesian Forces: Max 0.014807929 RMS 0.006364893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010792372 RMS 0.002871132 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 6 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.73D-08 DEPred=-5.39D-08 R= 8.78D-01 Trust test= 8.78D-01 RLast= 2.80D-03 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00943 0.02242 0.02246 0.03098 0.03519 Eigenvalues --- 0.07303 0.12634 0.14904 0.23370 0.31509 Eigenvalues --- 0.43835 0.46419 0.46935 0.596151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.25896752D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68128 0.31547 0.00325 Iteration 1 RMS(Cart)= 0.00023671 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33040 -0.00459 -0.00002 0.00002 0.00001 2.33042 R2 2.53759 0.00000 0.00001 -0.00001 0.00000 2.53759 R3 2.07569 0.00132 -0.00004 0.00003 -0.00001 2.07568 R4 6.60837 -0.01079 0.00000 0.00000 -0.00000 6.60837 R5 4.60409 -0.00548 0.00042 -0.00001 0.00041 4.60451 R6 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 R7 1.90748 0.00000 -0.00001 0.00001 0.00000 1.90748 R8 7.16860 -0.00443 -0.00055 -0.00001 -0.00055 7.16805 A1 2.14729 -0.00191 0.00001 -0.00001 0.00001 2.14730 A2 2.13258 0.00383 0.00001 0.00000 0.00001 2.13260 A3 2.00332 -0.00192 -0.00002 0.00000 -0.00002 2.00329 A4 2.48845 -0.00130 -0.00040 -0.00002 -0.00042 2.48803 A5 2.11235 0.00000 -0.00004 0.00006 0.00002 2.11237 A6 2.08458 0.00000 -0.00000 0.00004 0.00003 2.08461 A7 2.08626 -0.00001 0.00004 -0.00010 -0.00005 2.08621 A8 1.15477 -0.00310 0.00025 0.00000 0.00026 1.15502 A9 0.50739 0.00057 0.00014 0.00001 0.00015 0.50754 D1 -3.14140 -0.00000 0.00001 -0.00002 -0.00002 -3.14141 D2 0.00021 -0.00000 -0.00000 -0.00002 -0.00003 0.00018 D3 -3.14157 0.00000 -0.00001 0.00001 -0.00000 -3.14157 D4 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 D5 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D8 3.14152 -0.00000 -0.00001 0.00001 0.00000 3.14152 D9 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00009 D10 0.00008 -0.00000 -0.00000 -0.00001 -0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-6.994463D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2332 -DE/DX = -0.0046 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0984 -DE/DX = 0.0013 ! ! R4 R(1,7) 3.497 -DE/DX = -0.0108 ! ! R5 R(2,7) 2.4364 -DE/DX = -0.0055 ! ! R6 R(3,4) 1.0064 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0094 -DE/DX = 0.0 ! ! R8 R(6,7) 3.7935 -DE/DX = -0.0044 ! ! A1 A(2,1,3) 123.0304 -DE/DX = -0.0019 ! ! A2 A(2,1,6) 122.188 -DE/DX = 0.0038 ! ! A3 A(3,1,6) 114.7816 -DE/DX = -0.0019 ! ! A4 A(1,2,7) 142.5776 -DE/DX = -0.0013 ! ! A5 A(1,3,4) 121.0285 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.4374 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.5341 -DE/DX = 0.0 ! ! A8 A(1,6,7) 66.1632 -DE/DX = -0.0031 ! ! A9 A(2,7,6) 29.0711 -DE/DX = 0.0006 ! ! D1 D(3,1,2,7) -179.9888 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.012 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -179.9985 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.0003 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 0.0007 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 179.9996 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0051 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 179.9956 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) -0.0061 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) 0.0045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02137847 RMS(Int)= 0.03629247 Iteration 2 RMS(Cart)= 0.00679928 RMS(Int)= 0.03515734 Iteration 3 RMS(Cart)= 0.00007865 RMS(Int)= 0.03515723 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.03515723 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.03515723 Iteration 1 RMS(Cart)= 0.01339890 RMS(Int)= 0.01676938 Iteration 2 RMS(Cart)= 0.00637367 RMS(Int)= 0.01874271 Iteration 3 RMS(Cart)= 0.00303702 RMS(Int)= 0.02083806 Iteration 4 RMS(Cart)= 0.00144835 RMS(Int)= 0.02202457 Iteration 5 RMS(Cart)= 0.00069100 RMS(Int)= 0.02262571 Iteration 6 RMS(Cart)= 0.00032974 RMS(Int)= 0.02291983 Iteration 7 RMS(Cart)= 0.00015736 RMS(Int)= 0.02306177 Iteration 8 RMS(Cart)= 0.00007510 RMS(Int)= 0.02312986 Iteration 9 RMS(Cart)= 0.00003584 RMS(Int)= 0.02316244 Iteration 10 RMS(Cart)= 0.00001711 RMS(Int)= 0.02317801 Iteration 11 RMS(Cart)= 0.00000817 RMS(Int)= 0.02318544 Iteration 12 RMS(Cart)= 0.00000390 RMS(Int)= 0.02318899 Iteration 13 RMS(Cart)= 0.00000186 RMS(Int)= 0.02319069 Iteration 14 RMS(Cart)= 0.00000089 RMS(Int)= 0.02319149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286263 0.000053 -0.242907 2 8 0 -0.625930 0.000044 0.880903 3 7 0 1.019314 -0.000016 -0.557044 4 1 0 1.321946 0.000014 -1.516823 5 1 0 1.707310 -0.000079 0.181565 6 1 0 -0.937720 0.000125 -1.151584 7 8 0 -2.589515 -0.000142 2.199325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.174020 0.000000 3 N 1.342839 2.185068 0.000000 4 H 2.051634 3.089225 1.006361 0.000000 5 H 2.038262 2.435792 1.009397 1.741559 0.000000 6 H 1.118073 2.056262 2.045351 2.288993 2.962004 7 O 3.357002 2.365143 4.541059 5.395302 4.747005 6 7 6 H 0.000000 7 O 3.735909 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 69.4182871 2.8027918 2.6940196 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 103.9573810572 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.27D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.025640 -0.000001 -0.021211 Rot= 0.999997 -0.000000 -0.002591 0.000000 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.969221955 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016724374 0.000001147 -0.072496109 2 8 -0.044188372 -0.000001896 0.088965704 3 7 0.011366859 -0.000000400 -0.010812630 4 1 0.000855979 0.000000075 0.000095144 5 1 -0.000326678 0.000000098 -0.000245222 6 1 -0.000816763 -0.000001097 0.011068566 7 8 0.016384601 0.000002074 -0.016575453 ------------------------------------------------------------------- Cartesian Forces: Max 0.088965704 RMS 0.027874128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068886204 RMS 0.016001243 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00942 0.02241 0.02246 0.03091 0.03509 Eigenvalues --- 0.07303 0.12634 0.14904 0.23362 0.31141 Eigenvalues --- 0.43863 0.46421 0.46935 0.598501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.37272983D-02 EMin= 9.42037181D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02760167 RMS(Int)= 0.00068957 Iteration 2 RMS(Cart)= 0.00066825 RMS(Int)= 0.00018973 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00018973 Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00002593 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00002898 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00003221 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00003404 Iteration 5 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003496 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21858 0.06889 0.00000 0.11926 0.11904 2.33762 R2 2.53760 0.01413 0.00000 -0.00088 -0.00088 2.53672 R3 2.11285 -0.00647 0.00000 -0.03247 -0.03229 2.08057 R4 6.34381 0.01470 0.00000 0.00000 -0.00000 6.34381 R5 4.46947 -0.03288 0.00000 -0.13818 -0.13853 4.33094 R6 1.90175 0.00017 0.00000 0.00030 0.00030 1.90205 R7 1.90748 -0.00040 0.00000 0.00073 0.00073 1.90822 R8 7.05984 -0.00481 0.00000 -0.07796 -0.07806 6.98178 A1 2.10044 0.01120 0.00000 0.03668 0.03651 2.13694 A2 2.22608 -0.00415 0.00000 -0.06629 -0.06594 2.16014 A3 1.95667 -0.00704 0.00000 0.02961 0.02944 1.98611 A4 2.45561 -0.01503 0.00000 0.02830 0.02812 2.48373 A5 2.11237 0.00112 0.00000 0.00293 0.00293 2.11529 A6 2.08461 -0.00063 0.00000 0.00429 0.00429 2.08890 A7 2.08621 -0.00049 0.00000 -0.00722 -0.00722 2.07899 A8 1.07998 0.00871 0.00000 0.03294 0.03341 1.11339 A9 0.52152 0.01047 0.00000 0.00504 0.00441 0.52593 D1 -3.14141 -0.00000 0.00000 -0.00114 -0.00114 3.14063 D2 0.00019 -0.00000 0.00000 -0.00054 -0.00054 -0.00035 D3 -3.14157 0.00000 0.00000 0.00070 0.00072 -3.14085 D4 0.00000 0.00000 0.00000 0.00030 0.00031 0.00031 D5 0.00002 -0.00000 0.00000 0.00019 0.00018 0.00019 D6 3.14159 -0.00000 0.00000 -0.00022 -0.00023 3.14136 D7 -0.00009 -0.00000 0.00000 0.00025 0.00024 0.00015 D8 3.14152 -0.00000 0.00000 0.00081 0.00078 -3.14089 D9 -0.00009 0.00000 0.00000 0.00025 0.00027 0.00017 D10 0.00007 0.00000 0.00000 -0.00019 -0.00020 -0.00013 Item Value Threshold Converged? Maximum Force 0.062690 0.000450 NO RMS Force 0.015811 0.000300 NO Maximum Displacement 0.090686 0.001800 NO RMS Displacement 0.027757 0.001200 NO Predicted change in Energy=-7.204758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274661 -0.000386 -0.252259 2 8 0 -0.673919 -0.000472 0.918552 3 7 0 1.030030 -0.000042 -0.568089 4 1 0 1.334194 0.000662 -1.527551 5 1 0 1.722469 -0.000118 0.166891 6 1 0 -0.943427 -0.000028 -1.126860 7 8 0 -2.585545 0.000382 2.182750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.237015 0.000000 3 N 1.342374 2.261314 0.000000 4 H 2.052994 3.164797 1.006521 0.000000 5 H 2.040641 2.511507 1.009786 1.738359 0.000000 6 H 1.100988 2.063090 2.051038 2.312598 2.963240 7 O 3.357001 2.291836 4.543072 5.397285 4.756330 6 7 6 H 0.000000 7 O 3.694600 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.0832455 2.7934082 2.6863353 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.8102059902 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.008180 -0.000294 0.005074 Rot= 0.999999 0.000037 0.001410 0.000040 Ang= 0.16 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.975869609 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014018366 0.000078515 0.014506872 2 8 -0.002039855 -0.000022307 -0.000547255 3 7 0.000893615 -0.000019644 0.000918581 4 1 -0.000663126 -0.000009869 -0.000131383 5 1 -0.000525826 0.000004021 0.000258483 6 1 -0.001408414 -0.000020444 0.003674360 7 8 0.017761972 -0.000010273 -0.018679658 ------------------------------------------------------------------- Cartesian Forces: Max 0.018679658 RMS 0.007216966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012231714 RMS 0.003338808 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 7 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.65D-03 DEPred=-7.20D-03 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.8891D+00 6.6446D-01 Trust test= 9.23D-01 RLast= 2.21D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00940 0.02241 0.02246 0.03116 0.03516 Eigenvalues --- 0.07074 0.12655 0.14917 0.23435 0.31210 Eigenvalues --- 0.44371 0.46430 0.46939 0.617981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.21849040D-04 EMin= 9.40465927D-03 Quartic linear search produced a step of 0.04269. Iteration 1 RMS(Cart)= 0.00998959 RMS(Int)= 0.00014387 Iteration 2 RMS(Cart)= 0.00012665 RMS(Int)= 0.00003619 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003619 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33762 -0.00562 0.00508 -0.00246 0.00262 2.34024 R2 2.53672 -0.00053 -0.00004 -0.00362 -0.00366 2.53306 R3 2.08057 0.00049 -0.00138 -0.00690 -0.00824 2.07233 R4 6.34381 -0.01223 -0.00000 0.00000 0.00000 6.34381 R5 4.33094 -0.00723 -0.00591 0.00390 -0.00204 4.32891 R6 1.90205 -0.00008 0.00001 -0.00022 -0.00021 1.90184 R7 1.90822 -0.00017 0.00003 -0.00049 -0.00046 1.90776 R8 6.98178 -0.00666 -0.00333 -0.05596 -0.05932 6.92246 A1 2.13694 -0.00247 0.00156 0.00237 0.00389 2.14084 A2 2.16014 0.00275 -0.00282 -0.02698 -0.02973 2.13041 A3 1.98611 -0.00028 0.00126 0.02461 0.02583 2.01194 A4 2.48373 -0.00008 0.00120 -0.00160 -0.00040 2.48333 A5 2.11529 -0.00049 0.00012 -0.00245 -0.00233 2.11297 A6 2.08890 -0.00029 0.00018 -0.00400 -0.00382 2.08508 A7 2.07899 0.00078 -0.00031 0.00645 0.00615 2.08514 A8 1.11339 -0.00282 0.00143 0.02550 0.02700 1.14039 A9 0.52593 0.00016 0.00019 0.00308 0.00313 0.52905 D1 3.14063 0.00002 -0.00005 0.00011 0.00006 3.14069 D2 -0.00035 -0.00001 -0.00002 -0.00026 -0.00028 -0.00064 D3 -3.14085 -0.00002 0.00003 -0.00033 -0.00031 -3.14115 D4 0.00031 -0.00002 0.00001 -0.00031 -0.00030 0.00002 D5 0.00019 0.00000 0.00001 -0.00001 -0.00000 0.00019 D6 3.14136 0.00001 -0.00001 0.00001 0.00000 3.14136 D7 0.00015 0.00000 0.00001 0.00011 0.00012 0.00027 D8 -3.14089 -0.00002 0.00003 -0.00023 -0.00019 -3.14108 D9 0.00017 0.00000 0.00001 0.00013 0.00015 0.00032 D10 -0.00013 -0.00000 -0.00001 -0.00010 -0.00011 -0.00024 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.036174 0.001800 NO RMS Displacement 0.009971 0.001200 NO Predicted change in Energy=-1.034988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268301 -0.000264 -0.254310 2 8 0 -0.672170 -0.000492 0.916383 3 7 0 1.034400 -0.000038 -0.570127 4 1 0 1.335972 0.000523 -1.530290 5 1 0 1.724113 -0.000067 0.167082 6 1 0 -0.956988 0.000014 -1.107717 7 8 0 -2.587884 0.000324 2.172414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238400 0.000000 3 N 1.340437 2.263204 0.000000 4 H 2.049833 3.165256 1.006410 0.000000 5 H 2.036489 2.510703 1.009545 1.741185 0.000000 6 H 1.096628 2.044041 2.062675 2.331573 2.968740 7 O 3.357001 2.290758 4.543399 5.395059 4.755490 6 7 6 H 0.000000 7 O 3.663207 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.4369178 2.7938857 2.6872941 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.8419058678 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.61D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.005124 0.000033 -0.004370 Rot= 1.000000 -0.000024 0.000978 0.000009 Ang= -0.11 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.975973424 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018131867 0.000036067 0.018942800 2 8 0.000293307 -0.000006142 0.000169264 3 7 0.000275125 -0.000008506 0.000035320 4 1 -0.000157832 -0.000005446 -0.000045019 5 1 -0.000106741 0.000000951 0.000074962 6 1 -0.000036242 -0.000008237 -0.000459638 7 8 0.017864249 -0.000008686 -0.018717689 ------------------------------------------------------------------- Cartesian Forces: Max 0.018942800 RMS 0.008040159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013673454 RMS 0.003638175 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 7 out of 21 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 DE= -1.04D-04 DEPred=-1.03D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 1.8891D+00 2.3190D-01 Trust test= 1.00D+00 RLast= 7.73D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Eigenvalues --- 0.00953 0.02241 0.02246 0.03106 0.03516 Eigenvalues --- 0.06981 0.12655 0.14815 0.23372 0.31392 Eigenvalues --- 0.44331 0.46415 0.46938 0.618311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.61089344D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94941 0.05059 Iteration 1 RMS(Cart)= 0.00076394 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000252 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34024 -0.00573 -0.00013 0.00007 -0.00006 2.34017 R2 2.53306 -0.00000 0.00019 0.00004 0.00023 2.53329 R3 2.07233 0.00201 0.00042 0.00073 0.00115 2.07347 R4 6.34381 -0.01367 -0.00000 0.00000 -0.00000 6.34381 R5 4.32891 -0.00683 0.00010 0.00157 0.00168 4.33059 R6 1.90184 -0.00000 0.00001 -0.00001 0.00000 1.90184 R7 1.90776 -0.00002 0.00002 -0.00007 -0.00005 1.90771 R8 6.92246 -0.00544 0.00300 -0.00032 0.00269 6.92515 A1 2.14084 -0.00254 -0.00020 -0.00070 -0.00089 2.13994 A2 2.13041 0.00497 0.00150 0.00082 0.00232 2.13273 A3 2.01194 -0.00243 -0.00131 -0.00012 -0.00143 2.01051 A4 2.48333 -0.00186 0.00002 -0.00165 -0.00162 2.48171 A5 2.11297 -0.00012 0.00012 -0.00082 -0.00070 2.11226 A6 2.08508 -0.00006 0.00019 -0.00058 -0.00039 2.08469 A7 2.08514 0.00019 -0.00031 0.00140 0.00109 2.08623 A8 1.14039 -0.00400 -0.00137 0.00019 -0.00118 1.13922 A9 0.52905 0.00089 -0.00016 0.00064 0.00048 0.52954 D1 3.14069 0.00001 -0.00000 0.00031 0.00031 3.14100 D2 -0.00064 -0.00000 0.00001 -0.00002 -0.00001 -0.00065 D3 -3.14115 -0.00001 0.00002 -0.00034 -0.00032 -3.14147 D4 0.00002 -0.00001 0.00001 -0.00020 -0.00018 -0.00016 D5 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D6 3.14136 0.00001 -0.00000 0.00012 0.00012 3.14148 D7 0.00027 0.00000 -0.00001 0.00001 0.00000 0.00027 D8 -3.14108 -0.00001 0.00001 -0.00030 -0.00029 -3.14137 D9 0.00032 0.00000 -0.00001 0.00001 0.00000 0.00032 D10 -0.00024 -0.00000 0.00001 -0.00001 -0.00000 -0.00025 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-1.235401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268426 -0.000093 -0.254031 2 8 0 -0.671083 -0.000369 0.917044 3 7 0 1.034351 -0.000020 -0.570048 4 1 0 1.335122 0.000308 -1.530465 5 1 0 1.723859 -0.000050 0.167317 6 1 0 -0.956388 0.000057 -1.108800 7 8 0 -2.588293 0.000167 2.172418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.238366 0.000000 3 N 1.340558 2.262731 0.000000 4 H 2.049548 3.164674 1.006411 0.000000 5 H 2.036353 2.509550 1.009519 1.741717 0.000000 6 H 1.097234 2.045836 2.062352 2.329982 2.968535 7 O 3.356999 2.291649 4.543641 5.394861 4.755533 6 7 6 H 0.000000 7 O 3.664629 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 70.3418895 2.7937400 2.6870207 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.8355467284 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.61D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000241 0.000096 0.000402 Rot= 1.000000 -0.000020 0.000008 -0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.975974715 A.U. after 11 cycles NFock= 11 Conv=0.92D-09 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017873133 -0.000004119 0.018692897 2 8 -0.000021063 0.000006987 0.000005706 3 7 0.000094511 0.000001455 -0.000019596 4 1 -0.000052607 -0.000001371 -0.000007825 5 1 -0.000037173 -0.000000799 0.000030163 6 1 0.000001576 0.000002677 -0.000007121 7 8 0.017887888 -0.000004829 -0.018694224 ------------------------------------------------------------------- Cartesian Forces: Max 0.018694224 RMS 0.007983134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013545599 RMS 0.003602568 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 7 out of 21 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= -1.29D-06 DEPred=-1.24D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-03 DXNew= 1.8891D+00 1.5316D-02 Trust test= 1.04D+00 RLast= 5.11D-03 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00947 0.02241 0.02246 0.03101 0.03516 Eigenvalues --- 0.07349 0.12364 0.13743 0.23350 0.31353 Eigenvalues --- 0.44457 0.46409 0.46930 0.619021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.36583743D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77793 0.19444 0.02764 Iteration 1 RMS(Cart)= 0.00045119 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000202 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34017 -0.00577 -0.00006 0.00006 0.00001 2.34018 R2 2.53329 0.00000 0.00005 -0.00002 0.00003 2.53332 R3 2.07347 0.00171 -0.00003 0.00007 0.00004 2.07351 R4 6.34381 -0.01355 0.00000 0.00000 -0.00000 6.34381 R5 4.33059 -0.00688 -0.00032 -0.00042 -0.00073 4.32986 R6 1.90184 -0.00001 0.00001 -0.00002 -0.00002 1.90182 R7 1.90771 -0.00000 0.00002 -0.00003 -0.00001 1.90771 R8 6.92515 -0.00555 0.00104 0.00016 0.00121 6.92635 A1 2.13994 -0.00239 0.00009 -0.00017 -0.00008 2.13986 A2 2.13273 0.00477 0.00031 -0.00017 0.00013 2.13286 A3 2.01051 -0.00238 -0.00040 0.00035 -0.00005 2.01046 A4 2.48171 -0.00164 0.00037 0.00034 0.00072 2.48242 A5 2.11226 -0.00004 0.00022 -0.00041 -0.00019 2.11207 A6 2.08469 -0.00003 0.00019 -0.00039 -0.00020 2.08449 A7 2.08623 0.00006 -0.00041 0.00080 0.00039 2.08662 A8 1.13922 -0.00390 -0.00048 -0.00008 -0.00056 1.13866 A9 0.52954 0.00078 -0.00019 -0.00010 -0.00029 0.52925 D1 3.14100 0.00000 -0.00007 0.00016 0.00009 3.14109 D2 -0.00065 0.00000 0.00001 0.00007 0.00008 -0.00057 D3 -3.14147 -0.00000 0.00008 -0.00013 -0.00005 -3.14153 D4 -0.00016 0.00000 0.00005 -0.00003 0.00002 -0.00015 D5 0.00017 -0.00000 0.00000 -0.00005 -0.00004 0.00013 D6 3.14148 0.00000 -0.00003 0.00005 0.00003 3.14151 D7 0.00027 0.00000 -0.00000 -0.00003 -0.00003 0.00024 D8 -3.14137 -0.00000 0.00007 -0.00011 -0.00004 -3.14141 D9 0.00032 -0.00000 -0.00000 -0.00003 -0.00004 0.00029 D10 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00022 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-7.518058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2384 -DE/DX = -0.0058 ! ! R2 R(1,3) 1.3406 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0972 -DE/DX = 0.0017 ! ! R4 R(1,7) 3.357 -DE/DX = -0.0135 ! ! R5 R(2,7) 2.2916 -DE/DX = -0.0069 ! ! R6 R(3,4) 1.0064 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0095 -DE/DX = 0.0 ! ! R8 R(6,7) 3.6646 -DE/DX = -0.0055 ! ! A1 A(2,1,3) 122.6098 -DE/DX = -0.0024 ! ! A2 A(2,1,6) 122.1963 -DE/DX = 0.0048 ! ! A3 A(3,1,6) 115.1939 -DE/DX = -0.0024 ! ! A4 A(1,2,7) 142.1912 -DE/DX = -0.0016 ! ! A5 A(1,3,4) 121.0238 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.4441 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.5321 -DE/DX = 0.0001 ! ! A8 A(1,6,7) 65.2722 -DE/DX = -0.0039 ! ! A9 A(2,7,6) 30.3402 -DE/DX = 0.0008 ! ! D1 D(3,1,2,7) 179.9661 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0371 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -179.9932 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -0.0094 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 0.0098 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 179.9936 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0157 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -179.9873 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0186 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) -0.0142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02133010 RMS(Int)= 0.03628262 Iteration 2 RMS(Cart)= 0.00678260 RMS(Int)= 0.03514569 Iteration 3 RMS(Cart)= 0.00007890 RMS(Int)= 0.03514558 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.03514558 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.03514558 Iteration 1 RMS(Cart)= 0.01335744 RMS(Int)= 0.01675138 Iteration 2 RMS(Cart)= 0.00634913 RMS(Int)= 0.01872218 Iteration 3 RMS(Cart)= 0.00302297 RMS(Int)= 0.02081340 Iteration 4 RMS(Cart)= 0.00144051 RMS(Int)= 0.02199656 Iteration 5 RMS(Cart)= 0.00068671 RMS(Int)= 0.02259549 Iteration 6 RMS(Cart)= 0.00032743 RMS(Int)= 0.02288829 Iteration 7 RMS(Cart)= 0.00015614 RMS(Int)= 0.02302947 Iteration 8 RMS(Cart)= 0.00007446 RMS(Int)= 0.02309715 Iteration 9 RMS(Cart)= 0.00003551 RMS(Int)= 0.02312950 Iteration 10 RMS(Cart)= 0.00001693 RMS(Int)= 0.02314495 Iteration 11 RMS(Cart)= 0.00000808 RMS(Int)= 0.02315232 Iteration 12 RMS(Cart)= 0.00000385 RMS(Int)= 0.02315583 Iteration 13 RMS(Cart)= 0.00000184 RMS(Int)= 0.02315751 Iteration 14 RMS(Cart)= 0.00000088 RMS(Int)= 0.02315831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302479 -0.000070 -0.235997 2 8 0 -0.641712 -0.000324 0.893340 3 7 0 1.002575 -0.000010 -0.542553 4 1 0 1.310122 0.000259 -1.500814 5 1 0 1.686563 -0.000051 0.199932 6 1 0 -0.955487 0.000069 -1.142852 7 8 0 -2.490438 0.000126 2.122379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.179186 0.000000 3 N 1.340576 2.182995 0.000000 4 H 2.049449 3.088952 1.006404 0.000000 5 H 2.036252 2.429337 1.009516 1.741909 0.000000 6 H 1.117499 2.060226 2.048015 2.293713 2.963696 7 O 3.217002 2.219983 4.393518 5.250884 4.598167 6 7 6 H 0.000000 7 O 3.608020 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 68.8264005 2.9959589 2.8709871 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 105.4805834746 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.16D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.025909 0.000024 -0.021271 Rot= 0.999996 -0.000002 -0.002709 -0.000004 Ang= -0.31 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.976911487 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011994151 0.000011208 -0.066632952 2 8 -0.043473127 -0.000010376 0.086657271 3 7 0.011257759 0.000004127 -0.010697613 4 1 0.000801744 -0.000000888 0.000126983 5 1 -0.000347465 -0.000000659 -0.000252681 6 1 -0.000403042 0.000001530 0.011555165 7 8 0.020169979 -0.000004941 -0.020756173 ------------------------------------------------------------------- Cartesian Forces: Max 0.086657271 RMS 0.026900660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065501409 RMS 0.015415626 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00947 0.02241 0.02246 0.03094 0.03506 Eigenvalues --- 0.07343 0.12363 0.13743 0.23342 0.30990 Eigenvalues --- 0.44476 0.46411 0.46931 0.621461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31733229D-02 EMin= 9.46577703D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02855073 RMS(Int)= 0.00073368 Iteration 2 RMS(Cart)= 0.00074433 RMS(Int)= 0.00021399 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00021399 Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00001629 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00002024 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00002138 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22834 0.06550 0.00000 0.11471 0.11453 2.34287 R2 2.53332 0.01388 0.00000 -0.00234 -0.00234 2.53098 R3 2.11177 -0.00666 0.00000 -0.03719 -0.03700 2.07476 R4 6.07925 0.01127 0.00000 0.00000 -0.00000 6.07925 R5 4.19516 -0.03393 0.00000 -0.13039 -0.13071 4.06445 R6 1.90183 0.00012 0.00000 0.00045 0.00045 1.90227 R7 1.90771 -0.00042 0.00000 0.00014 0.00014 1.90785 R8 6.81817 -0.00593 0.00000 -0.10528 -0.10529 6.71288 A1 2.09332 0.01080 0.00000 0.03507 0.03492 2.12824 A2 2.22571 -0.00339 0.00000 -0.07684 -0.07654 2.14917 A3 1.96416 -0.00741 0.00000 0.04177 0.04162 2.00578 A4 2.44932 -0.01482 0.00000 0.02424 0.02402 2.47334 A5 2.11207 0.00107 0.00000 0.00272 0.00272 2.11479 A6 2.08449 -0.00062 0.00000 0.00365 0.00365 2.08814 A7 2.08662 -0.00046 0.00000 -0.00637 -0.00637 2.08025 A8 1.06351 0.00754 0.00000 0.04491 0.04553 1.10904 A9 0.54465 0.01067 0.00000 0.00769 0.00698 0.55163 D1 3.14109 0.00000 0.00000 -0.00118 -0.00122 3.13987 D2 -0.00059 0.00000 0.00000 -0.00247 -0.00244 -0.00303 D3 -3.14153 -0.00000 0.00000 -0.00002 -0.00004 -3.14157 D4 -0.00015 0.00000 0.00000 -0.00116 -0.00117 -0.00132 D5 0.00013 -0.00000 0.00000 0.00109 0.00110 0.00123 D6 3.14151 0.00000 0.00000 -0.00004 -0.00003 3.14148 D7 0.00026 0.00000 0.00000 0.00109 0.00101 0.00127 D8 -3.14141 0.00000 0.00000 -0.00012 -0.00014 -3.14155 D9 0.00028 -0.00001 0.00000 0.00118 0.00122 0.00150 D10 -0.00021 -0.00001 0.00000 -0.00092 -0.00096 -0.00117 Item Value Threshold Converged? Maximum Force 0.060750 0.000450 NO RMS Force 0.015409 0.000300 NO Maximum Displacement 0.083257 0.001800 NO RMS Displacement 0.028681 0.001200 NO Predicted change in Energy=-6.946736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288994 -0.000028 -0.246380 2 8 0 -0.685770 -0.001083 0.928210 3 7 0 1.014562 -0.000153 -0.553903 4 1 0 1.323869 0.000736 -1.511845 5 1 0 1.702015 0.000026 0.185476 6 1 0 -0.967904 -0.000129 -1.109227 7 8 0 -2.488636 0.000631 2.101104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.239795 0.000000 3 N 1.339340 2.255613 0.000000 4 H 2.050056 3.161094 1.006640 0.000000 5 H 2.037307 2.500634 1.009591 1.738935 0.000000 6 H 1.097918 2.056879 2.058775 2.326870 2.967276 7 O 3.217002 2.150816 4.395618 5.252484 4.607731 6 7 6 H 0.000000 7 O 3.552302 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 69.5396534 2.9845084 2.8616908 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.4676629413 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.005494 -0.000262 0.002599 Rot= 0.999998 -0.000070 0.001929 0.000121 Ang= -0.22 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.983534100 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017936941 -0.000133163 0.017207919 2 8 -0.002905414 0.000069427 0.004026251 3 7 0.001073738 0.000036986 -0.000393470 4 1 -0.000612924 0.000000345 -0.000037422 5 1 -0.000394777 -0.000005415 0.000431834 6 1 -0.000784070 0.000050447 0.001801878 7 8 0.021560388 -0.000018628 -0.023036990 ------------------------------------------------------------------- Cartesian Forces: Max 0.023036990 RMS 0.008847833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014755967 RMS 0.004001924 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.62D-03 DEPred=-6.95D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.8891D+00 6.9873D-01 Trust test= 9.53D-01 RLast= 2.33D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00947 0.02240 0.02246 0.03112 0.03512 Eigenvalues --- 0.07463 0.12381 0.13718 0.23371 0.31160 Eigenvalues --- 0.44158 0.46387 0.46922 0.609201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.57561569D-05 EMin= 9.46915720D-03 Quartic linear search produced a step of 0.08399. Iteration 1 RMS(Cart)= 0.01059902 RMS(Int)= 0.00010751 Iteration 2 RMS(Cart)= 0.00008559 RMS(Int)= 0.00004006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004006 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34287 -0.00345 0.00962 -0.00152 0.00812 2.35100 R2 2.53098 0.00006 -0.00020 -0.00292 -0.00311 2.52787 R3 2.07476 0.00162 -0.00311 -0.00226 -0.00532 2.06944 R4 6.07925 -0.01476 -0.00000 0.00000 0.00000 6.07925 R5 4.06445 -0.00974 -0.01098 0.01323 0.00225 4.06670 R6 1.90227 -0.00015 0.00004 -0.00034 -0.00031 1.90197 R7 1.90785 0.00005 0.00001 0.00009 0.00011 1.90796 R8 6.71288 -0.00724 -0.00884 -0.04455 -0.05342 6.65946 A1 2.12824 -0.00230 0.00293 0.00175 0.00465 2.13288 A2 2.14917 0.00457 -0.00643 -0.01515 -0.02151 2.12766 A3 2.00578 -0.00227 0.00350 0.01340 0.01686 2.02264 A4 2.47334 -0.00222 0.00202 -0.01181 -0.00977 2.46356 A5 2.11479 -0.00038 0.00023 -0.00251 -0.00228 2.11251 A6 2.08814 -0.00037 0.00031 -0.00308 -0.00278 2.08536 A7 2.08025 0.00075 -0.00054 0.00559 0.00506 2.08531 A8 1.10904 -0.00371 0.00382 0.02051 0.02441 1.13346 A9 0.55163 0.00136 0.00059 0.00645 0.00687 0.55850 D1 3.13987 -0.00001 -0.00010 -0.00067 -0.00077 3.13910 D2 -0.00303 0.00002 -0.00021 0.00046 0.00025 -0.00278 D3 -3.14157 0.00002 -0.00000 0.00058 0.00058 -3.14099 D4 -0.00132 0.00002 -0.00010 0.00052 0.00042 -0.00090 D5 0.00123 -0.00002 0.00009 -0.00044 -0.00035 0.00088 D6 3.14148 -0.00001 -0.00000 -0.00051 -0.00051 3.14097 D7 0.00127 -0.00001 0.00008 -0.00017 -0.00009 0.00118 D8 -3.14155 0.00003 -0.00001 0.00087 0.00086 -3.14069 D9 0.00150 -0.00002 0.00010 -0.00022 -0.00011 0.00138 D10 -0.00117 0.00001 -0.00008 0.00017 0.00008 -0.00109 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.033945 0.001800 NO RMS Displacement 0.010573 0.001200 NO Predicted change in Energy=-4.555770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282228 -0.000470 -0.244832 2 8 0 -0.681334 -0.001406 0.933508 3 7 0 1.018538 -0.000175 -0.556968 4 1 0 1.321934 0.001109 -1.516629 5 1 0 1.706810 0.000065 0.181725 6 1 0 -0.977065 -0.000106 -1.091264 7 8 0 -2.497513 0.000984 2.087895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.244094 0.000000 3 N 1.337692 2.260771 0.000000 4 H 2.047145 3.164847 1.006478 0.000000 5 H 2.034262 2.503679 1.009646 1.741417 0.000000 6 H 1.095101 2.046256 2.065890 2.338018 2.970469 7 O 3.217002 2.152004 4.399763 5.251739 4.616256 6 7 6 H 0.000000 7 O 3.524034 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 69.7161459 2.9801560 2.8579869 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.3917432045 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.53D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.004424 -0.000245 -0.000772 Rot= 0.999999 0.000058 0.001472 0.000004 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.983584461 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022143336 -0.000017769 0.023288240 2 8 -0.000044380 0.000037617 0.000530923 3 7 0.000454917 0.000008616 -0.000195979 4 1 -0.000187685 -0.000006965 -0.000026555 5 1 -0.000133658 -0.000005174 0.000128258 6 1 0.000090705 0.000014067 -0.000772364 7 8 0.021963437 -0.000030393 -0.022952523 ------------------------------------------------------------------- Cartesian Forces: Max 0.023288240 RMS 0.009863563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016733569 RMS 0.004451503 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 8 out of 21 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 DE= -5.04D-05 DEPred=-4.56D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 1.8891D+00 2.0149D-01 Trust test= 1.11D+00 RLast= 6.72D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Eigenvalues --- 0.01064 0.02240 0.02246 0.03096 0.03514 Eigenvalues --- 0.06766 0.12314 0.13492 0.23361 0.31283 Eigenvalues --- 0.43020 0.46340 0.46906 0.582561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.26458982D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61299 0.38701 Iteration 1 RMS(Cart)= 0.00650888 RMS(Int)= 0.00002979 Iteration 2 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000677 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35100 -0.00672 -0.00314 0.00367 0.00054 2.35154 R2 2.52787 0.00015 0.00120 -0.00063 0.00058 2.52845 R3 2.06944 0.00246 0.00206 -0.00026 0.00179 2.07124 R4 6.07925 -0.01673 -0.00000 0.00000 -0.00001 6.07925 R5 4.06670 -0.00860 -0.00087 -0.00969 -0.01054 4.05616 R6 1.90197 -0.00003 0.00012 -0.00020 -0.00008 1.90189 R7 1.90796 0.00000 -0.00004 0.00005 0.00001 1.90797 R8 6.65946 -0.00651 0.02067 0.00165 0.02233 6.68179 A1 2.13288 -0.00297 -0.00180 0.00028 -0.00151 2.13137 A2 2.12766 0.00609 0.00832 -0.00368 0.00463 2.13229 A3 2.02264 -0.00312 -0.00653 0.00340 -0.00312 2.01952 A4 2.46356 -0.00232 0.00378 0.00614 0.00994 2.47350 A5 2.11251 -0.00012 0.00088 -0.00167 -0.00079 2.11172 A6 2.08536 -0.00012 0.00108 -0.00212 -0.00105 2.08432 A7 2.08531 0.00024 -0.00196 0.00379 0.00184 2.08714 A8 1.13346 -0.00498 -0.00945 -0.00079 -0.01024 1.12322 A9 0.55850 0.00122 -0.00266 -0.00168 -0.00433 0.55417 D1 3.13910 0.00001 0.00030 0.00030 0.00060 3.13970 D2 -0.00278 0.00001 -0.00010 0.00070 0.00060 -0.00218 D3 -3.14099 -0.00001 -0.00022 -0.00005 -0.00028 -3.14126 D4 -0.00090 0.00000 -0.00016 0.00035 0.00019 -0.00071 D5 0.00088 -0.00000 0.00014 -0.00042 -0.00028 0.00060 D6 3.14097 0.00000 0.00020 -0.00002 0.00018 3.14115 D7 0.00118 0.00000 0.00004 -0.00031 -0.00027 0.00091 D8 -3.14069 -0.00000 -0.00033 0.00007 -0.00026 -3.14095 D9 0.00138 -0.00001 0.00004 -0.00034 -0.00030 0.00109 D10 -0.00109 0.00001 -0.00003 0.00027 0.00024 -0.00085 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.016515 0.001800 NO RMS Displacement 0.006517 0.001200 NO Predicted change in Energy=-5.866959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284668 -0.000314 -0.248092 2 8 0 -0.686481 -0.001072 0.929630 3 7 0 1.017550 -0.000108 -0.555441 4 1 0 1.323755 0.000794 -1.514163 5 1 0 1.702289 0.000047 0.186538 6 1 0 -0.974287 -0.000036 -1.100004 7 8 0 -2.489016 0.000688 2.094967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.244380 0.000000 3 N 1.337997 2.260345 0.000000 4 H 2.046940 3.164360 1.006434 0.000000 5 H 2.033937 2.501681 1.009654 1.742318 0.000000 6 H 1.096051 2.049938 2.064936 2.335065 2.969721 7 O 3.216998 2.146427 4.395528 5.250052 4.605338 6 7 6 H 0.000000 7 O 3.535851 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 69.6423917 2.9846879 2.8620297 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.4284235052 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.48D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.001462 0.000171 -0.001044 Rot= 1.000000 -0.000004 -0.000917 -0.000036 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.983589667 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022019720 -0.000022141 0.023074269 2 8 0.000188540 0.000031668 0.000145650 3 7 0.000088408 0.000008228 -0.000026885 4 1 -0.000038811 -0.000003910 -0.000010324 5 1 -0.000023563 -0.000004515 0.000020319 6 1 0.000077398 0.000012374 -0.000009394 7 8 0.021727748 -0.000021704 -0.023193635 ------------------------------------------------------------------- Cartesian Forces: Max 0.023193635 RMS 0.009825637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016674855 RMS 0.004433602 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 8 out of 21 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= -5.21D-06 DEPred=-5.87D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 1.8891D+00 8.8778D-02 Trust test= 8.87D-01 RLast= 2.96D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.01364 0.02239 0.02246 0.03097 0.03513 Eigenvalues --- 0.06664 0.11899 0.13226 0.23341 0.31161 Eigenvalues --- 0.42265 0.46319 0.46895 0.562451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.89830583D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60686 0.31096 0.08218 Iteration 1 RMS(Cart)= 0.00202552 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35154 -0.00700 -0.00088 0.00090 0.00002 2.35156 R2 2.52845 0.00003 0.00003 0.00012 0.00015 2.52859 R3 2.07124 0.00213 -0.00027 0.00012 -0.00015 2.07108 R4 6.07925 -0.01667 0.00000 0.00000 -0.00000 6.07925 R5 4.05616 -0.00835 0.00396 0.00009 0.00406 4.06021 R6 1.90189 -0.00000 0.00006 -0.00007 -0.00001 1.90187 R7 1.90797 -0.00000 -0.00001 0.00001 -0.00001 1.90796 R8 6.68179 -0.00686 -0.00439 0.00007 -0.00431 6.67748 A1 2.13137 -0.00296 0.00021 -0.00023 -0.00002 2.13135 A2 2.13229 0.00594 -0.00005 0.00058 0.00052 2.13281 A3 2.01952 -0.00299 -0.00016 -0.00034 -0.00050 2.01902 A4 2.47350 -0.00226 -0.00310 -0.00095 -0.00406 2.46944 A5 2.11172 -0.00003 0.00050 -0.00079 -0.00029 2.11143 A6 2.08432 -0.00002 0.00064 -0.00075 -0.00011 2.08421 A7 2.08714 0.00005 -0.00114 0.00154 0.00040 2.08754 A8 1.12322 -0.00481 0.00202 -0.00003 0.00199 1.12520 A9 0.55417 0.00112 0.00114 0.00041 0.00155 0.55573 D1 3.13970 0.00001 -0.00017 0.00042 0.00025 3.13995 D2 -0.00218 0.00001 -0.00026 0.00062 0.00037 -0.00181 D3 -3.14126 -0.00000 0.00006 -0.00016 -0.00010 -3.14136 D4 -0.00071 0.00000 -0.00011 0.00031 0.00020 -0.00051 D5 0.00060 -0.00000 0.00014 -0.00035 -0.00021 0.00039 D6 3.14115 0.00000 -0.00003 0.00012 0.00009 3.14124 D7 0.00091 0.00000 0.00011 -0.00026 -0.00015 0.00076 D8 -3.14095 0.00000 0.00003 -0.00007 -0.00004 -3.14099 D9 0.00109 -0.00001 0.00013 -0.00031 -0.00018 0.00090 D10 -0.00085 0.00001 -0.00010 0.00024 0.00014 -0.00071 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005423 0.001800 NO RMS Displacement 0.002026 0.001200 NO Predicted change in Energy=-5.990417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284074 -0.000277 -0.246877 2 8 0 -0.684348 -0.000928 0.931380 3 7 0 1.017822 -0.000057 -0.555926 4 1 0 1.322510 0.000671 -1.515123 5 1 0 1.703434 0.000022 0.185241 6 1 0 -0.974315 -0.000002 -1.098180 7 8 0 -2.491886 0.000572 2.092919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.244391 0.000000 3 N 1.338075 2.260412 0.000000 4 H 2.046841 3.164310 1.006427 0.000000 5 H 2.033941 2.501645 1.009649 1.742510 0.000000 6 H 1.095970 2.050169 2.064618 2.334362 2.969429 7 O 3.216998 2.148573 4.397092 5.250483 4.608681 6 7 6 H 0.000000 7 O 3.533572 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 69.6114524 2.9830607 2.8604810 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 104.4092477355 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.50D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000497 0.000074 0.000644 Rot= 1.000000 0.000009 0.000274 -0.000024 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.983590205 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021753346 -0.000011747 0.023106133 2 8 -0.000043947 0.000024642 -0.000011643 3 7 -0.000013687 0.000004342 0.000007524 4 1 0.000001867 -0.000003326 -0.000001835 5 1 0.000002085 -0.000003465 -0.000003596 6 1 -0.000015536 0.000008084 0.000008262 7 8 0.021822565 -0.000018530 -0.023104844 ------------------------------------------------------------------- Cartesian Forces: Max 0.023106133 RMS 0.009800786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016643180 RMS 0.004424819 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 8 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.39D-07 DEPred=-5.99D-07 R= 8.99D-01 Trust test= 8.99D-01 RLast= 7.68D-03 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.01387 0.02230 0.02244 0.03024 0.03513 Eigenvalues --- 0.07489 0.11831 0.13163 0.23300 0.31079 Eigenvalues --- 0.41702 0.46310 0.46895 0.558361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.80206391D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91301 0.12571 -0.02968 -0.00905 Iteration 1 RMS(Cart)= 0.00036476 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35156 -0.00707 0.00009 -0.00007 0.00003 2.35158 R2 2.52859 -0.00001 -0.00002 -0.00001 -0.00003 2.52856 R3 2.07108 0.00216 0.00003 -0.00001 0.00002 2.07110 R4 6.07925 -0.01664 -0.00000 0.00000 0.00000 6.07925 R5 4.06021 -0.00843 -0.00074 -0.00001 -0.00074 4.05947 R6 1.90187 0.00000 -0.00000 0.00001 0.00000 1.90187 R7 1.90796 -0.00000 0.00000 -0.00000 -0.00000 1.90796 R8 6.67748 -0.00683 0.00076 -0.00003 0.00074 6.67822 A1 2.13135 -0.00291 -0.00002 0.00002 0.00001 2.13136 A2 2.13281 0.00582 -0.00006 -0.00004 -0.00011 2.13271 A3 2.01902 -0.00291 0.00008 0.00002 0.00010 2.01912 A4 2.46944 -0.00208 0.00065 0.00006 0.00071 2.47016 A5 2.11143 0.00000 -0.00003 0.00004 0.00001 2.11145 A6 2.08421 0.00000 -0.00006 0.00006 0.00000 2.08421 A7 2.08754 -0.00000 0.00008 -0.00010 -0.00001 2.08753 A8 1.12520 -0.00480 -0.00035 0.00000 -0.00034 1.12486 A9 0.55573 0.00106 -0.00024 -0.00003 -0.00027 0.55546 D1 3.13995 0.00001 -0.00001 0.00026 0.00026 3.14021 D2 -0.00181 0.00001 -0.00001 0.00029 0.00029 -0.00152 D3 -3.14136 -0.00000 0.00000 -0.00010 -0.00010 -3.14146 D4 -0.00051 0.00000 -0.00001 0.00014 0.00013 -0.00038 D5 0.00039 -0.00000 0.00000 -0.00013 -0.00013 0.00026 D6 3.14124 0.00000 -0.00001 0.00011 0.00011 3.14134 D7 0.00076 0.00000 0.00000 -0.00012 -0.00012 0.00064 D8 -3.14099 -0.00000 0.00000 -0.00010 -0.00009 -3.14108 D9 0.00090 -0.00001 0.00000 -0.00015 -0.00014 0.00076 D10 -0.00071 0.00000 -0.00000 0.00012 0.00011 -0.00059 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-1.288158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2444 -DE/DX = -0.0071 ! ! R2 R(1,3) 1.3381 -DE/DX = 0.0 ! ! R3 R(1,6) 1.096 -DE/DX = 0.0022 ! ! R4 R(1,7) 3.217 -DE/DX = -0.0166 ! ! R5 R(2,7) 2.1486 -DE/DX = -0.0084 ! ! R6 R(3,4) 1.0064 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0096 -DE/DX = 0.0 ! ! R8 R(6,7) 3.5336 -DE/DX = -0.0068 ! ! A1 A(2,1,3) 122.1174 -DE/DX = -0.0029 ! ! A2 A(2,1,6) 122.2011 -DE/DX = 0.0058 ! ! A3 A(3,1,6) 115.6814 -DE/DX = -0.0029 ! ! A4 A(1,2,7) 141.4886 -DE/DX = -0.0021 ! ! A5 A(1,3,4) 120.9763 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.4163 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.6074 -DE/DX = 0.0 ! ! A8 A(1,6,7) 64.4694 -DE/DX = -0.0048 ! ! A9 A(2,7,6) 31.8408 -DE/DX = 0.0011 ! ! D1 D(3,1,2,7) 179.9058 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.1038 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -179.9868 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -0.0293 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 0.0222 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 179.9797 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0436 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -179.9655 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0517 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) -0.0405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02125865 RMS(Int)= 0.03626995 Iteration 2 RMS(Cart)= 0.00675837 RMS(Int)= 0.03513125 Iteration 3 RMS(Cart)= 0.00007945 RMS(Int)= 0.03513114 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.03513114 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.03513114 Iteration 1 RMS(Cart)= 0.01330006 RMS(Int)= 0.01673036 Iteration 2 RMS(Cart)= 0.00631620 RMS(Int)= 0.01869832 Iteration 3 RMS(Cart)= 0.00300454 RMS(Int)= 0.02078469 Iteration 4 RMS(Cart)= 0.00143041 RMS(Int)= 0.02196392 Iteration 5 RMS(Cart)= 0.00068126 RMS(Int)= 0.02256028 Iteration 6 RMS(Cart)= 0.00032453 RMS(Int)= 0.02285153 Iteration 7 RMS(Cart)= 0.00015461 RMS(Int)= 0.02299184 Iteration 8 RMS(Cart)= 0.00007366 RMS(Int)= 0.02305903 Iteration 9 RMS(Cart)= 0.00003510 RMS(Int)= 0.02309113 Iteration 10 RMS(Cart)= 0.00001672 RMS(Int)= 0.02310643 Iteration 11 RMS(Cart)= 0.00000797 RMS(Int)= 0.02311373 Iteration 12 RMS(Cart)= 0.00000380 RMS(Int)= 0.02311721 Iteration 13 RMS(Cart)= 0.00000181 RMS(Int)= 0.02311886 Iteration 14 RMS(Cart)= 0.00000086 RMS(Int)= 0.02311965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317743 -0.000227 -0.228200 2 8 0 -0.654097 -0.000788 0.908513 3 7 0 0.986132 -0.000018 -0.528719 4 1 0 1.297102 0.000559 -1.485902 5 1 0 1.666883 0.000001 0.216917 6 1 0 -0.974455 0.000014 -1.131276 7 8 0 -2.394679 0.000458 2.042103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.185433 0.000000 3 N 1.338059 2.180822 0.000000 4 H 2.046836 3.088754 1.006430 0.000000 5 H 2.033930 2.421828 1.009651 1.742507 0.000000 6 H 1.116609 2.064793 2.051091 2.299071 2.965516 7 O 3.077002 2.077175 4.247236 5.106473 4.452818 6 7 6 H 0.000000 7 O 3.476690 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 68.1223369 3.2062097 3.0620914 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.1522794816 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.09D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.026262 0.000069 -0.021024 Rot= 0.999996 0.000001 -0.002707 -0.000015 Ang= 0.31 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.986294331 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006637326 0.000025417 -0.059598586 2 8 -0.042318679 -0.000014797 0.083582289 3 7 0.011024378 0.000008477 -0.010574301 4 1 0.000786651 -0.000002764 0.000171722 5 1 -0.000339945 -0.000002093 -0.000290122 6 1 -0.000024308 0.000004582 0.012019073 7 8 0.024234577 -0.000018822 -0.025310075 ------------------------------------------------------------------- Cartesian Forces: Max 0.083582289 RMS 0.025800970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061498038 RMS 0.014747864 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01385 0.02230 0.02244 0.03017 0.03502 Eigenvalues --- 0.07489 0.11831 0.13164 0.23290 0.30697 Eigenvalues --- 0.41769 0.46312 0.46895 0.560001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.45931594D-02 EMin= 1.38500104D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03017822 RMS(Int)= 0.00086116 Iteration 2 RMS(Cart)= 0.00085144 RMS(Int)= 0.00023740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00023740 Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00002341 Iteration 2 RMS(Cart)= 0.00000889 RMS(Int)= 0.00002617 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00002908 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00003073 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24014 0.06150 0.00000 0.13323 0.13297 2.37311 R2 2.52857 0.01358 0.00000 -0.00094 -0.00094 2.52763 R3 2.11009 -0.00671 0.00000 -0.03898 -0.03878 2.07130 R4 5.81469 0.00734 0.00000 0.00000 0.00000 5.81469 R5 3.92529 -0.03475 0.00000 -0.14379 -0.14422 3.78108 R6 1.90188 0.00008 0.00000 -0.00103 -0.00103 1.90084 R7 1.90796 -0.00044 0.00000 0.00026 0.00026 1.90823 R8 6.56999 -0.00725 0.00000 -0.11022 -0.11023 6.45976 A1 2.08501 0.01037 0.00000 0.03581 0.03564 2.12066 A2 2.22516 -0.00254 0.00000 -0.07880 -0.07846 2.14669 A3 1.97302 -0.00783 0.00000 0.04299 0.04282 2.01583 A4 2.43575 -0.01457 0.00000 0.01983 0.01950 2.45526 A5 2.11145 0.00105 0.00000 -0.01080 -0.01080 2.10064 A6 2.08421 -0.00058 0.00000 -0.00896 -0.00896 2.07525 A7 2.08753 -0.00047 0.00000 0.01976 0.01976 2.10729 A8 1.04955 0.00623 0.00000 0.04684 0.04752 1.09707 A9 0.57272 0.01089 0.00000 0.01214 0.01144 0.58416 D1 3.14020 0.00001 0.00000 0.00341 0.00348 -3.13951 D2 -0.00157 0.00000 0.00000 0.00520 0.00515 0.00358 D3 -3.14147 -0.00000 0.00000 -0.00116 -0.00116 3.14055 D4 -0.00039 0.00000 0.00000 0.00234 0.00235 0.00196 D5 0.00027 -0.00000 0.00000 -0.00269 -0.00270 -0.00242 D6 3.14136 0.00000 0.00000 0.00082 0.00081 -3.14102 D7 0.00070 0.00000 0.00000 -0.00237 -0.00219 -0.00149 D8 -3.14106 0.00000 0.00000 -0.00068 -0.00062 3.14151 D9 0.00074 -0.00001 0.00000 -0.00241 -0.00248 -0.00174 D10 -0.00059 -0.00001 0.00000 0.00190 0.00201 0.00142 Item Value Threshold Converged? Maximum Force 0.058415 0.000450 NO RMS Force 0.014896 0.000300 NO Maximum Displacement 0.083726 0.001800 NO RMS Displacement 0.030314 0.001200 NO Predicted change in Energy=-7.775662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300404 0.000253 -0.240551 2 8 0 -0.698403 0.001199 0.950507 3 7 0 1.002733 0.000541 -0.542060 4 1 0 1.302373 -0.001134 -1.502276 5 1 0 1.677505 -0.000189 0.209179 6 1 0 -0.983124 0.000517 -1.098046 7 8 0 -2.391537 -0.001186 2.016682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.255797 0.000000 3 N 1.337562 2.263100 0.000000 4 H 2.039814 3.165320 1.005884 0.000000 5 H 2.028393 2.488876 1.009790 1.752085 0.000000 6 H 1.096086 2.068245 2.062220 2.320970 2.964420 7 O 3.077002 2.000859 4.250674 5.101768 4.452434 6 7 6 H 0.000000 7 O 3.418356 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 68.4070287 3.1899612 3.0478356 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.0688536485 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.48D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.001619 0.000939 0.003241 Rot= 0.999997 0.000088 0.002312 -0.000303 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.992726283 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024914237 0.000139612 0.030466942 2 8 0.001581355 -0.000088680 -0.005867774 3 7 -0.004331251 -0.000041511 0.002357021 4 1 0.001623753 0.000006568 0.000133348 5 1 0.001206214 0.000004101 -0.001084912 6 1 -0.000969927 -0.000058242 0.002065558 7 8 0.025804092 0.000038152 -0.028070183 ------------------------------------------------------------------- Cartesian Forces: Max 0.030466942 RMS 0.012099812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020767958 RMS 0.005652929 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.43D-03 DEPred=-7.78D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 1.8891D+00 7.6381D-01 Trust test= 8.27D-01 RLast= 2.55D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01385 0.02230 0.02244 0.03031 0.03509 Eigenvalues --- 0.07655 0.11876 0.13270 0.23328 0.30897 Eigenvalues --- 0.42905 0.46346 0.46903 0.584611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23832835D-04 EMin= 1.38520974D-02 Quartic linear search produced a step of -0.05057. Iteration 1 RMS(Cart)= 0.00864755 RMS(Int)= 0.00005238 Iteration 2 RMS(Cart)= 0.00004609 RMS(Int)= 0.00001488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001488 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37311 -0.01286 -0.00672 -0.00132 -0.00802 2.36509 R2 2.52763 -0.00178 0.00005 -0.00370 -0.00365 2.52397 R3 2.07130 0.00236 0.00196 -0.00440 -0.00243 2.06887 R4 5.81469 -0.02077 -0.00000 0.00000 -0.00000 5.81469 R5 3.78108 -0.00851 0.00729 0.00834 0.01565 3.79673 R6 1.90084 0.00036 0.00005 0.00099 0.00104 1.90188 R7 1.90823 -0.00000 -0.00001 0.00000 -0.00001 1.90821 R8 6.45976 -0.00923 0.00557 -0.03983 -0.03429 6.42547 A1 2.12066 -0.00434 -0.00180 0.00245 0.00063 2.12129 A2 2.14669 0.00616 0.00397 -0.01565 -0.01167 2.13503 A3 2.01583 -0.00181 -0.00217 0.01321 0.01103 2.02687 A4 2.45526 -0.00085 -0.00099 -0.00700 -0.00796 2.44730 A5 2.10064 0.00098 0.00055 0.00894 0.00948 2.11013 A6 2.07525 0.00106 0.00045 0.00837 0.00882 2.08407 A7 2.10729 -0.00204 -0.00100 -0.01730 -0.01830 2.08899 A8 1.09707 -0.00569 -0.00240 0.01813 0.01569 1.11277 A9 0.58416 0.00038 -0.00058 0.00454 0.00393 0.58809 D1 -3.13951 0.00000 -0.00018 -0.00319 -0.00337 3.14031 D2 0.00358 -0.00003 -0.00026 -0.00469 -0.00494 -0.00136 D3 3.14055 -0.00001 0.00006 0.00125 0.00131 -3.14132 D4 0.00196 -0.00002 -0.00012 -0.00207 -0.00219 -0.00023 D5 -0.00242 0.00002 0.00014 0.00262 0.00276 0.00034 D6 -3.14102 0.00001 -0.00004 -0.00070 -0.00073 3.14143 D7 -0.00149 0.00001 0.00011 0.00194 0.00206 0.00057 D8 3.14151 -0.00002 0.00003 0.00054 0.00058 -3.14109 D9 -0.00174 0.00002 0.00013 0.00227 0.00241 0.00067 D10 0.00142 -0.00002 -0.00010 -0.00185 -0.00197 -0.00054 Item Value Threshold Converged? Maximum Force 0.004079 0.000450 NO RMS Force 0.001248 0.000300 NO Maximum Displacement 0.024032 0.001800 NO RMS Displacement 0.008639 0.001200 NO Predicted change in Energy=-8.684818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299018 -0.000229 -0.238153 2 8 0 -0.693448 -0.000687 0.949622 3 7 0 1.001475 -0.000025 -0.542488 4 1 0 1.307973 0.000575 -1.501116 5 1 0 1.684709 -0.000041 0.201054 6 1 0 -0.992473 -0.000045 -1.085329 7 8 0 -2.400076 0.000452 2.009844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.251553 0.000000 3 N 1.335628 2.258131 0.000000 4 H 2.043892 3.164143 1.006434 0.000000 5 H 2.031767 2.493187 1.009784 1.743363 0.000000 6 H 1.094799 2.056804 2.066520 2.337719 2.970199 7 O 3.077001 2.009142 4.252640 5.106512 4.467347 6 7 6 H 0.000000 7 O 3.400212 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 68.6771988 3.1876041 3.0462165 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.1204155728 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.45D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000162 -0.000898 -0.000807 Rot= 1.000000 -0.000091 0.000884 0.000302 Ang= -0.11 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.992818151 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025471377 -0.000000754 0.027999496 2 8 -0.000169510 0.000018665 -0.000705931 3 7 -0.000248035 -0.000001169 0.000108994 4 1 0.000077867 -0.000005271 0.000024810 5 1 0.000047190 0.000000360 -0.000040475 6 1 -0.000224815 0.000006884 0.000346615 7 8 0.025988679 -0.000018716 -0.027733509 ------------------------------------------------------------------- Cartesian Forces: Max 0.027999496 RMS 0.011706946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019915330 RMS 0.005294479 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 9 out of 21 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= -9.19D-05 DEPred=-8.68D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 1.8891D+00 1.5461D-01 Trust test= 1.06D+00 RLast= 5.15D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01483 0.02229 0.02243 0.03013 0.03508 Eigenvalues --- 0.07781 0.11587 0.13083 0.23370 0.30960 Eigenvalues --- 0.41208 0.46306 0.46898 0.551561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.91877608D-06 EMin= 1.48342155D-02 Quartic linear search produced a step of 0.10140. Iteration 1 RMS(Cart)= 0.00117735 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36509 -0.00886 -0.00081 -0.00000 -0.00081 2.36428 R2 2.52397 -0.00014 -0.00037 -0.00009 -0.00046 2.52351 R3 2.06887 0.00259 -0.00025 -0.00009 -0.00034 2.06853 R4 5.81469 -0.01992 -0.00000 0.00000 -0.00000 5.81469 R5 3.79673 -0.00995 0.00159 -0.00353 -0.00194 3.79479 R6 1.90188 0.00000 0.00011 -0.00009 0.00002 1.90190 R7 1.90821 0.00000 -0.00000 0.00001 0.00001 1.90822 R8 6.42547 -0.00833 -0.00348 0.00107 -0.00241 6.42306 A1 2.12129 -0.00345 0.00006 0.00051 0.00057 2.12186 A2 2.13503 0.00670 -0.00118 -0.00173 -0.00291 2.13211 A3 2.02687 -0.00325 0.00112 0.00122 0.00234 2.02921 A4 2.44730 -0.00229 -0.00081 0.00345 0.00265 2.44995 A5 2.11013 0.00006 0.00096 -0.00019 0.00077 2.11090 A6 2.08407 0.00003 0.00089 -0.00063 0.00027 2.08434 A7 2.08899 -0.00009 -0.00186 0.00082 -0.00104 2.08795 A8 1.11277 -0.00569 0.00159 -0.00050 0.00109 1.11386 A9 0.58809 0.00128 0.00040 -0.00122 -0.00082 0.58727 D1 3.14031 0.00001 -0.00034 0.00011 -0.00023 3.14008 D2 -0.00136 0.00000 -0.00050 0.00009 -0.00041 -0.00177 D3 -3.14132 -0.00001 0.00013 -0.00014 -0.00001 -3.14134 D4 -0.00023 -0.00000 -0.00022 -0.00011 -0.00033 -0.00056 D5 0.00034 -0.00000 0.00028 -0.00013 0.00015 0.00049 D6 3.14143 0.00000 -0.00007 -0.00009 -0.00017 3.14127 D7 0.00057 0.00000 0.00021 -0.00004 0.00017 0.00074 D8 -3.14109 -0.00000 0.00006 -0.00006 0.00000 -3.14109 D9 0.00067 -0.00000 0.00024 -0.00004 0.00020 0.00087 D10 -0.00054 0.00000 -0.00020 0.00004 -0.00016 -0.00071 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.002896 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-1.762096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298947 -0.000239 -0.238823 2 8 0 -0.694608 -0.000847 0.948089 3 7 0 1.001486 -0.000084 -0.542349 4 1 0 1.309280 0.000628 -1.500571 5 1 0 1.684491 0.000030 0.201410 6 1 0 -0.993779 -0.000037 -1.084639 7 8 0 -2.398779 0.000549 2.010318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.251123 0.000000 3 N 1.335385 2.257907 0.000000 4 H 2.044114 3.164097 1.006442 0.000000 5 H 2.031706 2.493520 1.009789 1.742849 0.000000 6 H 1.094621 2.054626 2.067646 2.340316 2.971035 7 O 3.077000 2.008116 4.251813 5.106471 4.466009 6 7 6 H 0.000000 7 O 3.398939 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 68.7690587 3.1885763 3.0472851 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.1435252682 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.43D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000064 -0.000076 -0.000745 Rot= 1.000000 -0.000017 -0.000076 0.000028 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.992819847 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025941567 -0.000019142 0.027747527 2 8 0.000040567 0.000030035 0.000031017 3 7 0.000054843 0.000005875 -0.000016928 4 1 -0.000022364 -0.000004128 -0.000003304 5 1 -0.000015414 -0.000003055 0.000014933 6 1 -0.000017131 0.000012329 0.000009640 7 8 0.025901066 -0.000021914 -0.027782884 ------------------------------------------------------------------- Cartesian Forces: Max 0.027782884 RMS 0.011722289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019916698 RMS 0.005292827 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 9 out of 21 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= -1.70D-06 DEPred=-1.76D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-03 DXNew= 1.8891D+00 1.7975D-02 Trust test= 9.63D-01 RLast= 5.99D-03 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.01461 0.02234 0.02244 0.03044 0.03509 Eigenvalues --- 0.07897 0.11897 0.13161 0.23361 0.30881 Eigenvalues --- 0.41035 0.46305 0.46902 0.553571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.35559161D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99475 0.00525 Iteration 1 RMS(Cart)= 0.00073292 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36428 -0.00838 0.00000 -0.00001 0.00000 2.36428 R2 2.52351 0.00002 0.00000 0.00002 0.00002 2.52353 R3 2.06853 0.00262 0.00000 -0.00002 -0.00002 2.06852 R4 5.81469 -0.01992 0.00000 0.00000 -0.00000 5.81468 R5 3.79479 -0.00999 0.00001 0.00134 0.00136 3.79615 R6 1.90190 -0.00000 -0.00000 -0.00001 -0.00001 1.90189 R7 1.90822 0.00000 -0.00000 -0.00000 -0.00000 1.90822 R8 6.42306 -0.00821 0.00001 -0.00217 -0.00215 6.42091 A1 2.12186 -0.00349 -0.00000 0.00010 0.00010 2.12196 A2 2.13211 0.00698 0.00002 -0.00025 -0.00024 2.13187 A3 2.02921 -0.00349 -0.00001 0.00015 0.00014 2.02935 A4 2.44995 -0.00270 -0.00001 -0.00133 -0.00134 2.44860 A5 2.11090 -0.00001 -0.00000 -0.00012 -0.00013 2.11077 A6 2.08434 -0.00001 -0.00000 -0.00011 -0.00011 2.08423 A7 2.08795 0.00003 0.00001 0.00023 0.00024 2.08818 A8 1.11386 -0.00575 -0.00001 0.00099 0.00099 1.11485 A9 0.58727 0.00147 0.00000 0.00059 0.00060 0.58786 D1 3.14008 0.00001 0.00000 0.00035 0.00035 3.14043 D2 -0.00177 0.00001 0.00000 0.00045 0.00045 -0.00132 D3 -3.14134 -0.00000 0.00000 -0.00014 -0.00014 -3.14148 D4 -0.00056 0.00000 0.00000 0.00018 0.00018 -0.00038 D5 0.00049 -0.00000 -0.00000 -0.00023 -0.00023 0.00026 D6 3.14127 0.00000 0.00000 0.00008 0.00008 3.14135 D7 0.00074 0.00000 -0.00000 -0.00019 -0.00019 0.00055 D8 -3.14109 -0.00000 -0.00000 -0.00009 -0.00009 -3.14118 D9 0.00087 -0.00001 -0.00000 -0.00022 -0.00022 0.00065 D10 -0.00071 0.00001 0.00000 0.00018 0.00018 -0.00053 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001875 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-2.674933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298657 -0.000176 -0.238429 2 8 0 -0.693919 -0.000661 0.948618 3 7 0 1.001655 -0.000034 -0.542526 4 1 0 1.308907 0.000458 -1.500915 5 1 0 1.684902 0.000015 0.201010 6 1 0 -0.993973 0.000015 -1.083834 7 8 0 -2.399772 0.000383 2.009510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.251125 0.000000 3 N 1.335397 2.257981 0.000000 4 H 2.044047 3.164099 1.006436 0.000000 5 H 2.031652 2.493532 1.009788 1.742963 0.000000 6 H 1.094612 2.054482 2.067739 2.340345 2.971060 7 O 3.076998 2.008837 4.252362 5.106601 4.467127 6 7 6 H 0.000000 7 O 3.397800 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 68.7623692 3.1879597 3.0467085 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.1363163802 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.43D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000221 0.000090 0.000158 Rot= 1.000000 0.000007 0.000106 -0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.992820109 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025922593 -0.000011601 0.027755826 2 8 -0.000022024 0.000021897 -0.000000625 3 7 0.000004501 0.000003198 -0.000002827 4 1 -0.000001044 -0.000002555 -0.000000486 5 1 -0.000000552 -0.000002600 0.000000456 6 1 -0.000003681 0.000007741 -0.000005244 7 8 0.025945393 -0.000016081 -0.027747100 ------------------------------------------------------------------- Cartesian Forces: Max 0.027755826 RMS 0.011721842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019919482 RMS 0.005293472 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 9 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.62D-07 DEPred=-2.67D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 3.22D-03 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.01575 0.02236 0.02249 0.02961 0.03508 Eigenvalues --- 0.07877 0.11776 0.13079 0.23338 0.30924 Eigenvalues --- 0.41211 0.46307 0.46899 0.553851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.63781596D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86878 0.12934 0.00188 Iteration 1 RMS(Cart)= 0.00014749 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36428 -0.00839 0.00000 0.00000 0.00001 2.36429 R2 2.52353 0.00000 -0.00000 0.00001 0.00001 2.52354 R3 2.06852 0.00260 0.00000 0.00003 0.00003 2.06854 R4 5.81468 -0.01992 0.00000 0.00000 0.00000 5.81468 R5 3.79615 -0.01002 -0.00018 -0.00012 -0.00028 3.79587 R6 1.90189 0.00000 0.00000 -0.00000 -0.00000 1.90189 R7 1.90822 -0.00000 0.00000 -0.00000 0.00000 1.90822 R8 6.42091 -0.00818 0.00029 0.00005 0.00034 6.42125 A1 2.12196 -0.00348 -0.00001 0.00002 0.00001 2.12197 A2 2.13187 0.00697 0.00004 -0.00004 -0.00001 2.13186 A3 2.02935 -0.00349 -0.00002 0.00002 -0.00000 2.02935 A4 2.44860 -0.00266 0.00017 0.00009 0.00027 2.44887 A5 2.11077 -0.00000 0.00002 -0.00004 -0.00002 2.11075 A6 2.08423 -0.00000 0.00001 -0.00003 -0.00001 2.08421 A7 2.08818 0.00000 -0.00003 0.00006 0.00004 2.08822 A8 1.11485 -0.00577 -0.00013 -0.00003 -0.00016 1.11469 A9 0.58786 0.00145 -0.00008 -0.00003 -0.00011 0.58776 D1 3.14043 0.00001 -0.00005 0.00026 0.00022 3.14064 D2 -0.00132 0.00001 -0.00006 0.00032 0.00026 -0.00106 D3 -3.14148 -0.00000 0.00002 -0.00009 -0.00007 -3.14155 D4 -0.00038 0.00000 -0.00002 0.00013 0.00011 -0.00028 D5 0.00026 -0.00000 0.00003 -0.00014 -0.00011 0.00015 D6 3.14135 0.00000 -0.00001 0.00008 0.00007 3.14142 D7 0.00055 0.00000 0.00002 -0.00013 -0.00011 0.00044 D8 -3.14118 -0.00000 0.00001 -0.00008 -0.00007 -3.14125 D9 0.00065 -0.00001 0.00003 -0.00016 -0.00013 0.00052 D10 -0.00053 0.00000 -0.00002 0.00013 0.00010 -0.00042 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.478900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2511 -DE/DX = -0.0084 ! ! R2 R(1,3) 1.3354 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0946 -DE/DX = 0.0026 ! ! R4 R(1,7) 3.077 -DE/DX = -0.0199 ! ! R5 R(2,7) 2.0088 -DE/DX = -0.01 ! ! R6 R(3,4) 1.0064 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0098 -DE/DX = 0.0 ! ! R8 R(6,7) 3.3978 -DE/DX = -0.0082 ! ! A1 A(2,1,3) 121.5795 -DE/DX = -0.0035 ! ! A2 A(2,1,6) 122.1472 -DE/DX = 0.007 ! ! A3 A(3,1,6) 116.2733 -DE/DX = -0.0035 ! ! A4 A(1,2,7) 140.2947 -DE/DX = -0.0027 ! ! A5 A(1,3,4) 120.9383 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.4175 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.6441 -DE/DX = 0.0 ! ! A8 A(1,6,7) 63.876 -DE/DX = -0.0058 ! ! A9 A(2,7,6) 33.6821 -DE/DX = 0.0015 ! ! D1 D(3,1,2,7) 179.9332 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.0754 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -179.9933 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -0.0221 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 0.0148 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 179.9861 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0317 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -179.9764 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0371 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) -0.0302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02116363 RMS(Int)= 0.03625371 Iteration 2 RMS(Cart)= 0.00672712 RMS(Int)= 0.03511309 Iteration 3 RMS(Cart)= 0.00008032 RMS(Int)= 0.03511297 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.03511297 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.03511297 Iteration 1 RMS(Cart)= 0.01322535 RMS(Int)= 0.01670384 Iteration 2 RMS(Cart)= 0.00627378 RMS(Int)= 0.01866837 Iteration 3 RMS(Cart)= 0.00298105 RMS(Int)= 0.02074870 Iteration 4 RMS(Cart)= 0.00141764 RMS(Int)= 0.02192305 Iteration 5 RMS(Cart)= 0.00067443 RMS(Int)= 0.02251623 Iteration 6 RMS(Cart)= 0.00032091 RMS(Int)= 0.02280559 Iteration 7 RMS(Cart)= 0.00015272 RMS(Int)= 0.02294482 Iteration 8 RMS(Cart)= 0.00007268 RMS(Int)= 0.02301143 Iteration 9 RMS(Cart)= 0.00003459 RMS(Int)= 0.02304320 Iteration 10 RMS(Cart)= 0.00001646 RMS(Int)= 0.02305834 Iteration 11 RMS(Cart)= 0.00000783 RMS(Int)= 0.02306555 Iteration 12 RMS(Cart)= 0.00000373 RMS(Int)= 0.02306898 Iteration 13 RMS(Cart)= 0.00000177 RMS(Int)= 0.02307061 Iteration 14 RMS(Cart)= 0.00000084 RMS(Int)= 0.02307139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331894 -0.000140 -0.218982 2 8 0 -0.662419 -0.000546 0.926951 3 7 0 0.970122 -0.000006 -0.515718 4 1 0 1.282772 0.000367 -1.472360 5 1 0 1.649141 0.000001 0.231683 6 1 0 -0.994931 0.000036 -1.115890 7 8 0 -2.303649 0.000288 1.957750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.192649 0.000000 3 N 1.335402 2.178642 0.000000 4 H 2.044041 3.088764 1.006437 0.000000 5 H 2.031649 2.413857 1.009789 1.742983 0.000000 6 H 1.115375 2.069726 2.054663 2.305428 2.967671 7 O 2.937002 1.938087 4.103123 4.962667 4.313218 6 7 6 H 0.000000 7 O 3.340660 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 67.3024614 3.4339692 3.2672640 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.9857103101 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.06D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.026710 0.000052 -0.020607 Rot= 0.999996 0.000002 -0.002661 -0.000014 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.997374789 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000998161 0.000015435 -0.051807704 2 8 -0.040636599 -0.000005983 0.079654402 3 7 0.010802769 0.000005581 -0.010474164 4 1 0.000754517 -0.000001985 0.000224975 5 1 -0.000343842 -0.000001721 -0.000325381 6 1 0.000292582 0.000004161 0.012453033 7 8 0.028132412 -0.000015487 -0.029725162 ------------------------------------------------------------------- Cartesian Forces: Max 0.079654402 RMS 0.024629276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057005078 RMS 0.014024612 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01575 0.02236 0.02249 0.02955 0.03497 Eigenvalues --- 0.07875 0.11775 0.13079 0.23329 0.30528 Eigenvalues --- 0.41296 0.46308 0.46899 0.555371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31741985D-02 EMin= 1.57535545D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02970996 RMS(Int)= 0.00077266 Iteration 2 RMS(Cart)= 0.00072930 RMS(Int)= 0.00019336 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00019336 Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00001286 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00001438 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001598 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001688 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25378 0.05701 0.00000 0.12461 0.12438 2.37816 R2 2.52354 0.01328 0.00000 0.00146 0.00146 2.52500 R3 2.10775 -0.00666 0.00000 -0.03925 -0.03913 2.06862 R4 5.55013 0.00323 0.00000 0.00000 -0.00000 5.55013 R5 3.66245 -0.03507 0.00000 -0.12788 -0.12822 3.53423 R6 1.90189 0.00002 0.00000 -0.00114 -0.00114 1.90075 R7 1.90823 -0.00047 0.00000 0.00014 0.00014 1.90837 R8 6.31293 -0.00865 0.00000 -0.10558 -0.10550 6.20743 A1 2.07568 0.00993 0.00000 0.03572 0.03562 2.11130 A2 2.22420 -0.00169 0.00000 -0.07044 -0.07024 2.15395 A3 1.98330 -0.00824 0.00000 0.03472 0.03462 2.01793 A4 2.41241 -0.01434 0.00000 0.01129 0.01096 2.42337 A5 2.11075 0.00102 0.00000 -0.00970 -0.00970 2.10105 A6 2.08421 -0.00054 0.00000 -0.00738 -0.00738 2.07683 A7 2.08822 -0.00048 0.00000 0.01708 0.01708 2.10530 A8 1.03912 0.00488 0.00000 0.04454 0.04516 1.08428 A9 0.60746 0.01115 0.00000 0.01461 0.01412 0.62158 D1 3.14064 0.00001 0.00000 0.00386 0.00392 -3.13863 D2 -0.00109 0.00000 0.00000 0.00552 0.00547 0.00438 D3 -3.14155 -0.00000 0.00000 -0.00134 -0.00134 3.14029 D4 -0.00029 0.00000 0.00000 0.00219 0.00219 0.00191 D5 0.00016 -0.00000 0.00000 -0.00277 -0.00277 -0.00261 D6 3.14143 0.00000 0.00000 0.00077 0.00076 -3.14100 D7 0.00049 0.00000 0.00000 -0.00250 -0.00235 -0.00186 D8 -3.14123 0.00000 0.00000 -0.00092 -0.00087 3.14108 D9 0.00051 -0.00001 0.00000 -0.00255 -0.00260 -0.00209 D10 -0.00042 -0.00001 0.00000 0.00209 0.00221 0.00179 Item Value Threshold Converged? Maximum Force 0.055662 0.000450 NO RMS Force 0.014265 0.000300 NO Maximum Displacement 0.081218 0.001800 NO RMS Displacement 0.029833 0.001200 NO Predicted change in Energy=-6.952053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315604 0.000448 -0.227513 2 8 0 -0.702734 0.001581 0.969930 3 7 0 0.986043 0.000547 -0.529288 4 1 0 1.285626 -0.001496 -1.489469 5 1 0 1.662384 -0.000135 0.220637 6 1 0 -0.999612 0.000627 -1.082163 7 8 0 -2.306960 -0.001574 1.931300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.258467 0.000000 3 N 1.336172 2.258235 0.000000 4 H 2.038744 3.162631 1.005834 0.000000 5 H 2.028121 2.480973 1.009863 1.751117 0.000000 6 H 1.094666 2.073457 2.061188 2.321254 2.963699 7 O 2.937001 1.870236 4.110763 4.960680 4.322276 6 7 6 H 0.000000 7 O 3.284832 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 67.6016293 3.4082327 3.2446515 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.9941649590 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 off. 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 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.002466 0.000983 0.005041 Rot= 0.999996 0.000084 0.002751 -0.000328 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.003536831 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025760474 0.000114555 0.029819160 2 8 -0.000219850 -0.000101212 -0.002034847 3 7 -0.003957260 -0.000030480 0.002674424 4 1 0.001388069 0.000013912 0.000092479 5 1 0.001116497 0.000000531 -0.000981155 6 1 -0.001904670 -0.000062125 0.002510765 7 8 0.029337689 0.000064821 -0.032080826 ------------------------------------------------------------------- Cartesian Forces: Max 0.032080826 RMS 0.012879984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022365357 RMS 0.006008899 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 10 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.16D-03 DEPred=-6.95D-03 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.8891D+00 7.0263D-01 Trust test= 8.86D-01 RLast= 2.34D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01575 0.02236 0.02249 0.02961 0.03505 Eigenvalues --- 0.07806 0.11757 0.13146 0.23396 0.30838 Eigenvalues --- 0.41913 0.46332 0.46905 0.575651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.08109421D-04 EMin= 1.57519582D-02 Quartic linear search produced a step of 0.00457. Iteration 1 RMS(Cart)= 0.01112160 RMS(Int)= 0.00012196 Iteration 2 RMS(Cart)= 0.00010159 RMS(Int)= 0.00003638 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003638 Iteration 1 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37816 -0.01078 0.00057 -0.00116 -0.00056 2.37760 R2 2.52500 -0.00182 0.00001 -0.00572 -0.00572 2.51928 R3 2.06862 0.00310 -0.00018 -0.00355 -0.00368 2.06494 R4 5.55013 -0.02237 -0.00000 0.00000 0.00000 5.55013 R5 3.53423 -0.01099 -0.00059 0.01035 0.00976 3.54399 R6 1.90075 0.00033 -0.00001 0.00093 0.00093 1.90168 R7 1.90837 0.00002 0.00000 0.00002 0.00002 1.90839 R8 6.20743 -0.01049 -0.00048 -0.05566 -0.05621 6.15123 A1 2.11130 -0.00491 0.00016 0.00101 0.00113 2.11243 A2 2.15395 0.00652 -0.00032 -0.02347 -0.02371 2.13024 A3 2.01793 -0.00161 0.00016 0.02247 0.02259 2.04051 A4 2.42337 -0.00204 0.00005 -0.00891 -0.00882 2.41454 A5 2.10105 0.00077 -0.00004 0.00778 0.00774 2.10878 A6 2.07683 0.00103 -0.00003 0.00704 0.00700 2.08383 A7 2.10530 -0.00180 0.00008 -0.01482 -0.01474 2.09056 A8 1.08428 -0.00586 0.00021 0.02543 0.02566 1.10993 A9 0.62158 0.00139 0.00006 0.00695 0.00688 0.62846 D1 -3.13863 -0.00001 0.00002 0.00120 0.00121 -3.13742 D2 0.00438 -0.00003 0.00002 0.00096 0.00098 0.00536 D3 3.14029 0.00000 -0.00001 -0.00018 -0.00018 3.14011 D4 0.00191 -0.00002 0.00001 0.00041 0.00042 0.00232 D5 -0.00261 0.00003 -0.00001 0.00001 0.00000 -0.00261 D6 -3.14100 0.00001 0.00000 0.00060 0.00060 -3.14039 D7 -0.00186 0.00001 -0.00001 -0.00042 -0.00043 -0.00229 D8 3.14108 -0.00001 -0.00000 -0.00064 -0.00064 3.14044 D9 -0.00209 0.00002 -0.00001 -0.00048 -0.00050 -0.00259 D10 0.00179 -0.00002 0.00001 0.00041 0.00043 0.00222 Item Value Threshold Converged? Maximum Force 0.002289 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.034654 0.001800 NO RMS Displacement 0.011092 0.001200 NO Predicted change in Energy=-1.045461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311556 0.000751 -0.227356 2 8 0 -0.698202 0.002229 0.969931 3 7 0 0.986706 0.000630 -0.530337 4 1 0 1.292465 -0.001838 -1.489084 5 1 0 1.669372 -0.000301 0.213849 6 1 0 -1.014658 0.000610 -1.063824 7 8 0 -2.314985 -0.002081 1.920257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.258171 0.000000 3 N 1.333147 2.256041 0.000000 4 H 2.040796 3.163784 1.006325 0.000000 5 H 2.029468 2.485372 1.009875 1.744145 0.000000 6 H 1.092718 2.058229 2.071248 2.345990 2.972620 7 O 2.937002 1.875400 4.111761 4.963598 4.334390 6 7 6 H 0.000000 7 O 3.255088 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 67.7537797 3.4069385 3.2438303 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.0082143304 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.39D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.002295 0.000306 -0.002381 Rot= 0.999999 0.000005 0.001239 -0.000068 Ang= 0.14 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.003643315 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029376153 0.000084150 0.032086039 2 8 -0.000046919 -0.000114617 -0.000133173 3 7 -0.000405953 -0.000029343 0.000205779 4 1 0.000162044 0.000018450 0.000013928 5 1 0.000121365 0.000008833 -0.000097303 6 1 -0.000266524 -0.000056338 -0.000186769 7 8 0.029812140 0.000088865 -0.031888501 ------------------------------------------------------------------- Cartesian Forces: Max 0.032086039 RMS 0.013449250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022941915 RMS 0.006094024 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 10 out of 21 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 DE= -1.06D-04 DEPred=-1.05D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 1.8891D+00 2.2227D-01 Trust test= 1.02D+00 RLast= 7.41D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Eigenvalues --- 0.01666 0.02231 0.02249 0.02917 0.03504 Eigenvalues --- 0.07665 0.11416 0.13056 0.23221 0.30939 Eigenvalues --- 0.41927 0.46330 0.46900 0.573781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.79232878D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97194 0.02806 Iteration 1 RMS(Cart)= 0.00145096 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37760 -0.00963 0.00002 -0.00012 -0.00010 2.37750 R2 2.51928 -0.00015 0.00016 -0.00061 -0.00045 2.51884 R3 2.06494 0.00324 0.00010 0.00084 0.00094 2.06588 R4 5.55013 -0.02294 -0.00000 0.00000 -0.00001 5.55012 R5 3.54399 -0.01144 -0.00027 -0.00204 -0.00231 3.54169 R6 1.90168 0.00004 -0.00003 0.00015 0.00012 1.90180 R7 1.90839 0.00001 -0.00000 0.00003 0.00003 1.90842 R8 6.15123 -0.00940 0.00158 0.00087 0.00246 6.15369 A1 2.11243 -0.00410 -0.00003 -0.00036 -0.00039 2.11204 A2 2.13024 0.00796 0.00067 -0.00105 -0.00039 2.12985 A3 2.04051 -0.00386 -0.00063 0.00141 0.00079 2.04130 A4 2.41454 -0.00323 0.00025 0.00203 0.00228 2.41682 A5 2.10878 0.00010 -0.00022 0.00125 0.00103 2.10982 A6 2.08383 0.00010 -0.00020 0.00103 0.00083 2.08467 A7 2.09056 -0.00020 0.00041 -0.00227 -0.00186 2.08870 A8 1.10993 -0.00668 -0.00072 -0.00036 -0.00108 1.10885 A9 0.62846 0.00195 -0.00019 -0.00061 -0.00080 0.62766 D1 -3.13742 -0.00003 -0.00003 -0.00176 -0.00179 -3.13921 D2 0.00536 -0.00003 -0.00003 -0.00243 -0.00246 0.00290 D3 3.14011 0.00001 0.00001 0.00075 0.00075 3.14086 D4 0.00232 -0.00001 -0.00001 -0.00092 -0.00093 0.00140 D5 -0.00261 0.00002 -0.00000 0.00139 0.00139 -0.00123 D6 -3.14039 -0.00000 -0.00002 -0.00028 -0.00029 -3.14069 D7 -0.00229 0.00000 0.00001 0.00105 0.00106 -0.00124 D8 3.14044 -0.00000 0.00002 0.00040 0.00041 3.14085 D9 -0.00259 0.00003 0.00001 0.00117 0.00119 -0.00141 D10 0.00222 -0.00002 -0.00001 -0.00101 -0.00102 0.00120 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.003320 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-1.061768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312032 0.000457 -0.228134 2 8 0 -0.699215 0.001265 0.968927 3 7 0 0.986257 0.000367 -0.529955 4 1 0 1.293841 -0.000916 -1.488188 5 1 0 1.668918 -0.000272 0.214258 6 1 0 -1.015398 0.000278 -1.065031 7 8 0 -2.313228 -0.001178 1.921557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.258120 0.000000 3 N 1.332911 2.255541 0.000000 4 H 2.041217 3.163809 1.006390 0.000000 5 H 2.029748 2.485474 1.009891 1.743274 0.000000 6 H 1.093215 2.058387 2.071938 2.347690 2.973572 7 O 2.936999 1.874179 4.110537 4.963598 4.332708 6 7 6 H 0.000000 7 O 3.256390 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 67.7606289 3.4084442 3.2452078 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 108.0256121390 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000330 -0.000446 -0.000339 Rot= 1.000000 -0.000041 -0.000182 0.000157 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.003644362 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029810776 0.000032294 0.031924493 2 8 0.000071424 -0.000060620 0.000051011 3 7 0.000026569 -0.000015609 -0.000021430 4 1 -0.000002387 0.000008424 0.000005141 5 1 -0.000003264 0.000009073 0.000006779 6 1 0.000008642 -0.000023413 -0.000002894 7 8 0.029709792 0.000049851 -0.031963100 ------------------------------------------------------------------- Cartesian Forces: Max 0.031963100 RMS 0.013473403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022919443 RMS 0.006087161 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 10 out of 21 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= -1.05D-06 DEPred=-1.06D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-03 DXNew= 1.8891D+00 1.9448D-02 Trust test= 9.86D-01 RLast= 6.48D-03 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.01670 0.02180 0.02251 0.02654 0.03498 Eigenvalues --- 0.08391 0.11970 0.12941 0.23047 0.30859 Eigenvalues --- 0.42012 0.46331 0.46923 0.581101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.16065166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01480 0.00379 -0.01859 Iteration 1 RMS(Cart)= 0.00042253 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37750 -0.00950 -0.00001 0.00002 0.00002 2.37753 R2 2.51884 0.00002 -0.00011 0.00012 0.00001 2.51884 R3 2.06588 0.00295 -0.00005 0.00007 0.00001 2.06589 R4 5.55012 -0.02292 -0.00000 0.00000 -0.00000 5.55012 R5 3.54169 -0.01139 0.00015 0.00072 0.00088 3.54256 R6 1.90180 -0.00001 0.00002 -0.00002 -0.00000 1.90180 R7 1.90842 0.00000 0.00000 0.00001 0.00001 1.90842 R8 6.15369 -0.00944 -0.00101 -0.00001 -0.00101 6.15268 A1 2.11204 -0.00404 0.00002 -0.00004 -0.00002 2.11202 A2 2.12985 0.00807 -0.00045 0.00047 0.00002 2.12987 A3 2.04130 -0.00404 0.00043 -0.00043 -0.00000 2.04130 A4 2.41682 -0.00337 -0.00013 -0.00073 -0.00086 2.41596 A5 2.10982 0.00000 0.00016 -0.00006 0.00010 2.10992 A6 2.08467 -0.00001 0.00014 -0.00011 0.00003 2.08470 A7 2.08870 0.00000 -0.00030 0.00017 -0.00014 2.08857 A8 1.10885 -0.00666 0.00046 -0.00000 0.00046 1.10932 A9 0.62766 0.00196 0.00012 0.00026 0.00037 0.62804 D1 -3.13921 -0.00002 -0.00000 -0.00049 -0.00049 -3.13970 D2 0.00290 -0.00002 -0.00002 -0.00065 -0.00067 0.00223 D3 3.14086 0.00001 0.00001 0.00021 0.00021 3.14107 D4 0.00140 -0.00001 -0.00001 -0.00035 -0.00035 0.00104 D5 -0.00123 0.00001 0.00002 0.00036 0.00038 -0.00085 D6 -3.14069 -0.00001 0.00001 -0.00020 -0.00019 -3.14088 D7 -0.00124 0.00000 0.00001 0.00028 0.00028 -0.00095 D8 3.14085 0.00000 -0.00001 0.00012 0.00012 3.14097 D9 -0.00141 0.00001 0.00001 0.00032 0.00032 -0.00108 D10 0.00120 -0.00001 -0.00001 -0.00027 -0.00028 0.00092 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001079 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-1.009982D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2581 -DE/DX = -0.0095 ! ! R2 R(1,3) 1.3329 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0932 -DE/DX = 0.003 ! ! R4 R(1,7) 2.937 -DE/DX = -0.0229 ! ! R5 R(2,7) 1.8742 -DE/DX = -0.0114 ! ! R6 R(3,4) 1.0064 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0099 -DE/DX = 0.0 ! ! R8 R(6,7) 3.2564 -DE/DX = -0.0094 ! ! A1 A(2,1,3) 121.0109 -DE/DX = -0.004 ! ! A2 A(2,1,6) 122.0313 -DE/DX = 0.0081 ! ! A3 A(3,1,6) 116.9578 -DE/DX = -0.004 ! ! A4 A(1,2,7) 138.4735 -DE/DX = -0.0034 ! ! A5 A(1,3,4) 120.8835 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.4425 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.6738 -DE/DX = 0.0 ! ! A8 A(1,6,7) 63.5327 -DE/DX = -0.0067 ! ! A9 A(2,7,6) 35.9624 -DE/DX = 0.002 ! ! D1 D(3,1,2,7) -179.8634 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.1662 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 179.9579 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.0801 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -0.0703 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -179.9481 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0708 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 179.9576 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) -0.0805 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) 0.0686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02104750 RMS(Int)= 0.03623278 Iteration 2 RMS(Cart)= 0.00669025 RMS(Int)= 0.03508996 Iteration 3 RMS(Cart)= 0.00008145 RMS(Int)= 0.03508984 Iteration 4 RMS(Cart)= 0.00000230 RMS(Int)= 0.03508984 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.03508984 Iteration 1 RMS(Cart)= 0.01313430 RMS(Int)= 0.01666993 Iteration 2 RMS(Cart)= 0.00622199 RMS(Int)= 0.01863025 Iteration 3 RMS(Cart)= 0.00295236 RMS(Int)= 0.02070290 Iteration 4 RMS(Cart)= 0.00140206 RMS(Int)= 0.02187109 Iteration 5 RMS(Cart)= 0.00066609 RMS(Int)= 0.02246028 Iteration 6 RMS(Cart)= 0.00031651 RMS(Int)= 0.02274727 Iteration 7 RMS(Cart)= 0.00015041 RMS(Int)= 0.02288517 Iteration 8 RMS(Cart)= 0.00007148 RMS(Int)= 0.02295104 Iteration 9 RMS(Cart)= 0.00003397 RMS(Int)= 0.02298242 Iteration 10 RMS(Cart)= 0.00001614 RMS(Int)= 0.02299735 Iteration 11 RMS(Cart)= 0.00000767 RMS(Int)= 0.02300445 Iteration 12 RMS(Cart)= 0.00000365 RMS(Int)= 0.02300783 Iteration 13 RMS(Cart)= 0.00000173 RMS(Int)= 0.02300943 Iteration 14 RMS(Cart)= 0.00000082 RMS(Int)= 0.02301019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344771 0.000375 -0.207801 2 8 0 -0.666111 0.000995 0.948866 3 7 0 0.954889 0.000261 -0.503690 4 1 0 1.266943 -0.000689 -1.460477 5 1 0 1.634172 -0.000235 0.243613 6 1 0 -1.017185 0.000225 -1.095632 7 8 0 -2.218795 -0.000932 1.868555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.200474 0.000000 3 N 1.332916 2.176594 0.000000 4 H 2.041279 3.088954 1.006390 0.000000 5 H 2.029776 2.405969 1.009895 1.743209 0.000000 6 H 1.113726 2.074421 2.058998 2.313084 2.970400 7 O 2.797002 1.804621 3.962299 4.820044 4.181601 6 7 6 H 0.000000 7 O 3.198479 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 66.3287104 3.6790823 3.4857385 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.9889679166 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.05D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.027197 -0.000131 -0.020036 Rot= 0.999997 -0.000013 -0.002550 0.000041 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.009854005 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004215447 -0.000011524 -0.044166607 2 8 -0.038216079 -0.000017850 0.074783876 3 7 0.010657482 -0.000013948 -0.010417184 4 1 0.000706879 0.000006556 0.000291148 5 1 -0.000357725 0.000006219 -0.000364547 6 1 0.000514111 -0.000015884 0.012835302 7 8 0.030910779 0.000046430 -0.032961988 ------------------------------------------------------------------- Cartesian Forces: Max 0.074783876 RMS 0.023351845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052285049 RMS 0.013250368 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01667 0.02182 0.02251 0.02649 0.03487 Eigenvalues --- 0.08382 0.11967 0.12940 0.23031 0.30544 Eigenvalues --- 0.42074 0.46332 0.46923 0.582661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14667966D-02 EMin= 1.66723970D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03063507 RMS(Int)= 0.00080302 Iteration 2 RMS(Cart)= 0.00074919 RMS(Int)= 0.00020178 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00020178 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26857 0.05229 0.00000 0.11152 0.11138 2.37995 R2 2.51885 0.01306 0.00000 -0.00059 -0.00059 2.51826 R3 2.10464 -0.00659 0.00000 -0.04093 -0.04083 2.06381 R4 5.28557 -0.00040 0.00000 0.00000 -0.00001 5.28556 R5 3.41024 -0.03437 0.00000 -0.10873 -0.10899 3.30125 R6 1.90180 -0.00006 0.00000 -0.00042 -0.00042 1.90138 R7 1.90842 -0.00051 0.00000 -0.00004 -0.00004 1.90838 R8 6.04425 -0.00989 0.00000 -0.12427 -0.12410 5.92015 A1 2.06563 0.00957 0.00000 0.03467 0.03461 2.10024 A2 2.22241 -0.00102 0.00000 -0.07516 -0.07504 2.14737 A3 1.99515 -0.00855 0.00000 0.04049 0.04043 2.03557 A4 2.37653 -0.01417 0.00000 0.00400 0.00367 2.38020 A5 2.10992 0.00098 0.00000 -0.00286 -0.00287 2.10705 A6 2.08470 -0.00051 0.00000 0.00018 0.00018 2.08488 A7 2.08857 -0.00047 0.00000 0.00268 0.00267 2.09124 A8 1.03333 0.00371 0.00000 0.05278 0.05348 1.08681 A9 0.65091 0.01148 0.00000 0.01838 0.01786 0.66877 D1 -3.13969 -0.00002 0.00000 0.00590 0.00597 -3.13373 D2 0.00230 -0.00001 0.00000 0.00794 0.00787 0.01017 D3 3.14108 0.00001 0.00000 -0.00142 -0.00142 3.13967 D4 0.00106 -0.00000 0.00000 0.00312 0.00313 0.00418 D5 -0.00086 0.00000 0.00000 -0.00322 -0.00323 -0.00409 D6 -3.14089 -0.00001 0.00000 0.00132 0.00132 -3.13957 D7 -0.00105 0.00000 0.00000 -0.00356 -0.00337 -0.00442 D8 3.14094 0.00000 0.00000 -0.00160 -0.00154 3.13940 D9 -0.00105 0.00002 0.00000 -0.00366 -0.00374 -0.00479 D10 0.00092 0.00002 0.00000 0.00321 0.00339 0.00431 Item Value Threshold Converged? Maximum Force 0.052448 0.000450 NO RMS Force 0.013502 0.000300 NO Maximum Displacement 0.077570 0.001800 NO RMS Displacement 0.030716 0.001200 NO Predicted change in Energy=-6.037806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328856 0.001237 -0.214596 2 8 0 -0.702129 0.004199 0.988226 3 7 0 0.969100 0.000942 -0.516495 4 1 0 1.273856 -0.003084 -1.475388 5 1 0 1.651992 -0.000567 0.227480 6 1 0 -1.026815 0.000925 -1.054583 7 8 0 -2.228007 -0.003653 1.838791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.259413 0.000000 3 N 1.332603 2.248822 0.000000 4 H 2.039191 3.158158 1.006165 0.000000 5 H 2.029579 2.473994 1.009873 1.744348 0.000000 6 H 1.092120 2.068453 2.067176 2.338842 2.969797 7 O 2.796998 1.746948 3.971006 4.821497 4.201277 6 7 6 H 0.000000 7 O 3.132810 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 66.7112984 3.6472984 3.4582452 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.1680340316 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.17D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.002831 0.001388 0.004047 Rot= 0.999994 0.000142 0.003372 -0.000484 Ang= 0.39 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.015662049 A.U. after 13 cycles NFock= 13 Conv=0.89D-09 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028157512 0.000154447 0.028644599 2 8 -0.001928047 -0.000234408 0.004188975 3 7 0.000024612 -0.000041475 0.000514847 4 1 0.000202291 0.000032909 0.000074798 5 1 0.000202954 0.000015712 -0.000178900 6 1 -0.001845721 -0.000116027 0.001451389 7 8 0.031501423 0.000188841 -0.034695707 ------------------------------------------------------------------- Cartesian Forces: Max 0.034695707 RMS 0.013516806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022965077 RMS 0.006151364 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.81D-03 DEPred=-6.04D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.8891D+00 6.9183D-01 Trust test= 9.62D-01 RLast= 2.31D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01668 0.02178 0.02251 0.02644 0.03496 Eigenvalues --- 0.08460 0.11954 0.12956 0.23073 0.30858 Eigenvalues --- 0.41601 0.46325 0.46921 0.570991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.54919446D-04 EMin= 1.66826218D-02 Quartic linear search produced a step of 0.09102. Iteration 1 RMS(Cart)= 0.01488314 RMS(Int)= 0.00020818 Iteration 2 RMS(Cart)= 0.00015224 RMS(Int)= 0.00007754 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007754 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37995 -0.00652 0.01014 -0.00069 0.00958 2.38953 R2 2.51826 0.00033 -0.00005 -0.00337 -0.00343 2.51483 R3 2.06381 0.00374 -0.00372 0.00126 -0.00236 2.06145 R4 5.28556 -0.02297 -0.00000 0.00000 -0.00000 5.28556 R5 3.30125 -0.01311 -0.00992 0.02308 0.01323 3.31449 R6 1.90138 -0.00001 -0.00004 0.00020 0.00016 1.90154 R7 1.90838 0.00001 -0.00000 0.00004 0.00004 1.90842 R8 5.92015 -0.01084 -0.01129 -0.06059 -0.07199 5.84817 A1 2.10024 -0.00424 0.00315 0.00037 0.00345 2.10369 A2 2.14737 0.00734 -0.00683 -0.01973 -0.02644 2.12094 A3 2.03557 -0.00310 0.00368 0.01937 0.02298 2.05856 A4 2.38020 -0.00450 0.00033 -0.02079 -0.02036 2.35985 A5 2.10705 0.00010 -0.00026 0.00256 0.00230 2.10935 A6 2.08488 0.00021 0.00002 0.00165 0.00167 2.08655 A7 2.09124 -0.00031 0.00024 -0.00422 -0.00398 2.08726 A8 1.08681 -0.00601 0.00487 0.02787 0.03279 1.11960 A9 0.66877 0.00317 0.00163 0.01266 0.01399 0.68277 D1 -3.13373 -0.00007 0.00054 0.00063 0.00116 -3.13256 D2 0.01017 -0.00008 0.00072 -0.00010 0.00061 0.01078 D3 3.13967 0.00002 -0.00013 0.00014 0.00001 3.13967 D4 0.00418 -0.00002 0.00028 0.00030 0.00058 0.00476 D5 -0.00409 0.00004 -0.00029 0.00077 0.00048 -0.00361 D6 -3.13957 -0.00000 0.00012 0.00093 0.00105 -3.13852 D7 -0.00442 0.00001 -0.00031 -0.00006 -0.00036 -0.00478 D8 3.13940 0.00000 -0.00014 -0.00074 -0.00088 3.13852 D9 -0.00479 0.00006 -0.00034 0.00001 -0.00034 -0.00513 D10 0.00431 -0.00004 0.00031 0.00002 0.00035 0.00466 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.043365 0.001800 NO RMS Displacement 0.014821 0.001200 NO Predicted change in Energy=-7.418772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321499 0.001607 -0.212183 2 8 0 -0.694843 0.004981 0.995923 3 7 0 0.973279 0.001039 -0.519679 4 1 0 1.275822 -0.003298 -1.479361 5 1 0 1.660865 -0.000858 0.219989 6 1 0 -1.041566 0.000714 -1.031636 7 8 0 -2.242915 -0.004186 1.820382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.264484 0.000000 3 N 1.330791 2.253819 0.000000 4 H 2.038920 3.163957 1.006250 0.000000 5 H 2.028927 2.480215 1.009894 1.742427 0.000000 6 H 1.090871 2.056996 2.078870 2.360246 2.978204 7 O 2.796998 1.753950 3.977414 4.823880 4.219095 6 7 6 H 0.000000 7 O 3.094716 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 66.4709443 3.6375125 3.4488080 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 109.9991833430 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.004451 0.000382 -0.000538 Rot= 0.999998 -0.000021 0.002174 -0.000049 Ang= -0.25 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.015734892 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032505383 0.000110729 0.035054328 2 8 -0.000558556 -0.000262347 0.000122343 3 7 0.000351374 -0.000035811 -0.000235105 4 1 -0.000119416 0.000033617 -0.000031633 5 1 -0.000096551 0.000030253 0.000097858 6 1 0.000028188 -0.000099537 -0.000729049 7 8 0.032900344 0.000223096 -0.034278742 ------------------------------------------------------------------- Cartesian Forces: Max 0.035054328 RMS 0.014710034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025025632 RMS 0.006642697 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 11 out of 21 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 DE= -7.28D-05 DEPred=-7.42D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 1.8891D+00 2.7527D-01 Trust test= 9.82D-01 RLast= 9.18D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Eigenvalues --- 0.01853 0.02235 0.02287 0.02613 0.03497 Eigenvalues --- 0.07513 0.11983 0.12963 0.23188 0.31048 Eigenvalues --- 0.40600 0.46313 0.46919 0.556551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.12807340D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71260 0.28740 Iteration 1 RMS(Cart)= 0.00590214 RMS(Int)= 0.00004400 Iteration 2 RMS(Cart)= 0.00003171 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001638 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38953 -0.01004 -0.00275 0.00271 -0.00004 2.38949 R2 2.51483 0.00017 0.00098 -0.00039 0.00060 2.51543 R3 2.06145 0.00331 0.00068 0.00128 0.00194 2.06339 R4 5.28556 -0.02503 0.00000 0.00000 0.00000 5.28556 R5 3.31449 -0.01267 -0.00380 -0.00749 -0.01128 3.30321 R6 1.90154 -0.00001 -0.00005 0.00002 -0.00003 1.90151 R7 1.90842 0.00001 -0.00001 0.00004 0.00002 1.90845 R8 5.84817 -0.00991 0.02069 -0.00012 0.02061 5.86878 A1 2.10369 -0.00427 -0.00099 -0.00004 -0.00101 2.10268 A2 2.12094 0.00885 0.00760 -0.00362 0.00393 2.12487 A3 2.05856 -0.00458 -0.00661 0.00366 -0.00292 2.05563 A4 2.35985 -0.00380 0.00585 0.00440 0.01024 2.37009 A5 2.10935 -0.00007 -0.00066 0.00016 -0.00050 2.10885 A6 2.08655 -0.00010 -0.00048 -0.00010 -0.00058 2.08597 A7 2.08726 0.00017 0.00114 -0.00004 0.00110 2.08836 A8 1.11960 -0.00752 -0.00942 0.00010 -0.00931 1.11029 A9 0.68277 0.00248 -0.00402 -0.00085 -0.00484 0.67793 D1 -3.13256 -0.00009 -0.00033 -0.00535 -0.00570 -3.13826 D2 0.01078 -0.00008 -0.00018 -0.00664 -0.00683 0.00395 D3 3.13967 0.00003 -0.00000 0.00175 0.00176 3.14143 D4 0.00476 -0.00003 -0.00017 -0.00256 -0.00272 0.00205 D5 -0.00361 0.00003 -0.00014 0.00300 0.00285 -0.00076 D6 -3.13852 -0.00002 -0.00030 -0.00131 -0.00162 -3.14014 D7 -0.00478 0.00001 0.00010 0.00298 0.00305 -0.00173 D8 3.13852 0.00002 0.00025 0.00172 0.00195 3.14046 D9 -0.00513 0.00006 0.00010 0.00314 0.00325 -0.00188 D10 0.00466 -0.00005 -0.00010 -0.00287 -0.00296 0.00170 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.014469 0.001800 NO RMS Displacement 0.005911 0.001200 NO Predicted change in Energy=-9.130336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323636 0.000514 -0.214732 2 8 0 -0.699297 0.001908 0.992636 3 7 0 0.972346 0.000338 -0.518503 4 1 0 1.277212 -0.000908 -1.477442 5 1 0 1.657340 -0.000472 0.223585 6 1 0 -1.039565 -0.000003 -1.039163 7 8 0 -2.235258 -0.001377 1.827055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.264461 0.000000 3 N 1.331107 2.253428 0.000000 4 H 2.038909 3.163524 1.006235 0.000000 5 H 2.028888 2.478949 1.009907 1.742983 0.000000 6 H 1.091898 2.060096 2.078189 2.357869 2.977890 7 O 2.796998 1.747982 3.973710 4.822566 4.209921 6 7 6 H 0.000000 7 O 3.105623 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 66.5669210 3.6426225 3.4536386 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.0643557481 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.30D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.001181 -0.001382 -0.000616 Rot= 1.000000 -0.000148 -0.000851 0.000492 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.015743752 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032715398 0.000046187 0.034331748 2 8 0.000240894 -0.000098077 0.000322481 3 7 0.000152691 -0.000017841 -0.000063019 4 1 -0.000050109 0.000004872 -0.000003228 5 1 -0.000039597 0.000019793 0.000029309 6 1 0.000159451 -0.000029405 -0.000006588 7 8 0.032252067 0.000074472 -0.034610702 ------------------------------------------------------------------- Cartesian Forces: Max 0.034610702 RMS 0.014617832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024894334 RMS 0.006606998 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 11 out of 21 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= -8.86D-06 DEPred=-9.13D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 1.8891D+00 9.1521D-02 Trust test= 9.70D-01 RLast= 3.05D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.01703 0.02230 0.02313 0.02676 0.03496 Eigenvalues --- 0.08451 0.11953 0.12955 0.23289 0.31418 Eigenvalues --- 0.40074 0.46303 0.46918 0.544521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.40349018D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89405 0.08738 0.01857 Iteration 1 RMS(Cart)= 0.00083994 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000354 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38949 -0.00993 -0.00017 0.00047 0.00031 2.38979 R2 2.51543 0.00007 0.00000 0.00013 0.00013 2.51556 R3 2.06339 0.00295 -0.00016 -0.00002 -0.00019 2.06320 R4 5.28556 -0.02489 -0.00000 0.00000 -0.00000 5.28556 R5 3.30321 -0.01220 0.00095 0.00108 0.00204 3.30525 R6 1.90151 -0.00001 0.00000 -0.00001 -0.00001 1.90150 R7 1.90845 -0.00001 -0.00000 -0.00001 -0.00001 1.90843 R8 5.86878 -0.01025 -0.00085 -0.00006 -0.00089 5.86788 A1 2.10268 -0.00444 0.00004 -0.00025 -0.00020 2.10248 A2 2.12487 0.00895 0.00007 0.00085 0.00092 2.12579 A3 2.05563 -0.00450 -0.00012 -0.00061 -0.00072 2.05491 A4 2.37009 -0.00420 -0.00071 -0.00142 -0.00212 2.36796 A5 2.10885 -0.00003 0.00001 -0.00017 -0.00016 2.10869 A6 2.08597 -0.00003 0.00003 -0.00010 -0.00007 2.08590 A7 2.08836 0.00006 -0.00004 0.00028 0.00024 2.08860 A8 1.11029 -0.00730 0.00038 0.00001 0.00040 1.11069 A9 0.67793 0.00256 0.00025 0.00055 0.00081 0.67874 D1 -3.13826 -0.00003 0.00058 -0.00105 -0.00047 -3.13873 D2 0.00395 -0.00003 0.00071 -0.00127 -0.00055 0.00340 D3 3.14143 0.00000 -0.00019 0.00019 0.00000 3.14143 D4 0.00205 -0.00002 0.00028 -0.00075 -0.00047 0.00158 D5 -0.00076 0.00000 -0.00031 0.00040 0.00008 -0.00067 D6 -3.14014 -0.00002 0.00015 -0.00054 -0.00039 -3.14053 D7 -0.00173 0.00000 -0.00032 0.00055 0.00024 -0.00149 D8 3.14046 0.00000 -0.00019 0.00034 0.00016 3.14062 D9 -0.00188 0.00002 -0.00034 0.00061 0.00027 -0.00162 D10 0.00170 -0.00002 0.00031 -0.00054 -0.00024 0.00146 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.002325 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-5.768775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323508 0.000436 -0.214247 2 8 0 -0.698383 0.001619 0.993536 3 7 0 0.972391 0.000248 -0.518673 4 1 0 1.276626 -0.000829 -1.477807 5 1 0 1.657691 -0.000328 0.223122 6 1 0 -1.039185 0.000037 -1.038765 7 8 0 -2.236489 -0.001183 1.826269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.264623 0.000000 3 N 1.331176 2.253499 0.000000 4 H 2.038876 3.163574 1.006230 0.000000 5 H 2.028902 2.478836 1.009900 1.743093 0.000000 6 H 1.091798 2.060678 2.077723 2.357062 2.977499 7 O 2.796998 1.749063 3.974375 4.822747 4.211260 6 7 6 H 0.000000 7 O 3.105149 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 66.5124135 3.6417139 3.4526742 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.0474161222 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.30D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000106 -0.000143 0.000330 Rot= 1.000000 -0.000025 0.000101 0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.015744418 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032421878 0.000039899 0.034503610 2 8 -0.000003440 -0.000083719 0.000021862 3 7 0.000055963 -0.000012692 -0.000030530 4 1 -0.000024079 0.000005618 -0.000000177 5 1 -0.000019156 0.000013846 0.000018185 6 1 0.000032284 -0.000027433 0.000035687 7 8 0.032380304 0.000064481 -0.034548638 ------------------------------------------------------------------- Cartesian Forces: Max 0.034548638 RMS 0.014612115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024894048 RMS 0.006606312 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.66D-07 DEPred=-5.77D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.61D-03 DXMaxT set to 1.12D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.01523 0.02230 0.02284 0.02470 0.03497 Eigenvalues --- 0.08795 0.11134 0.12976 0.23562 0.30534 Eigenvalues --- 0.39681 0.46287 0.46905 0.539041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.36929770D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87691 -0.61520 -0.19909 -0.06262 Iteration 1 RMS(Cart)= 0.00061875 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000559 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38979 -0.01012 0.00086 -0.00071 0.00016 2.38995 R2 2.51556 0.00002 0.00006 -0.00003 0.00003 2.51558 R3 2.06320 0.00302 0.00019 -0.00034 -0.00015 2.06305 R4 5.28556 -0.02489 0.00000 0.00000 -0.00000 5.28556 R5 3.30525 -0.01227 -0.00033 0.00028 -0.00004 3.30521 R6 1.90150 -0.00001 -0.00001 -0.00001 -0.00002 1.90148 R7 1.90843 -0.00000 -0.00000 0.00000 0.00000 1.90844 R8 5.86788 -0.01027 0.00010 -0.00016 -0.00005 5.86783 A1 2.10248 -0.00439 -0.00022 0.00020 -0.00002 2.10247 A2 2.12579 0.00880 0.00018 -0.00011 0.00006 2.12585 A3 2.05491 -0.00441 0.00004 -0.00009 -0.00004 2.05487 A4 2.36796 -0.00398 -0.00046 0.00034 -0.00011 2.36786 A5 2.10869 -0.00001 -0.00013 0.00007 -0.00006 2.10863 A6 2.08590 -0.00002 -0.00011 0.00000 -0.00011 2.08579 A7 2.08860 0.00003 0.00025 -0.00008 0.00017 2.08877 A8 1.11069 -0.00729 -0.00003 0.00004 0.00002 1.11071 A9 0.67874 0.00247 0.00032 -0.00027 0.00004 0.67877 D1 -3.13873 -0.00003 -0.00183 -0.00019 -0.00202 -3.14075 D2 0.00340 -0.00002 -0.00223 -0.00027 -0.00251 0.00089 D3 3.14143 0.00000 0.00046 -0.00012 0.00035 -3.14141 D4 0.00158 -0.00001 -0.00109 -0.00020 -0.00129 0.00029 D5 -0.00067 0.00001 0.00085 -0.00004 0.00081 0.00014 D6 -3.14053 -0.00001 -0.00070 -0.00012 -0.00082 -3.14135 D7 -0.00149 0.00000 0.00099 0.00012 0.00110 -0.00039 D8 3.14062 0.00000 0.00059 0.00004 0.00063 3.14125 D9 -0.00162 0.00002 0.00106 0.00013 0.00119 -0.00042 D10 0.00146 -0.00001 -0.00096 -0.00012 -0.00108 0.00038 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002141 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-9.955560D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323499 0.000101 -0.214258 2 8 0 -0.698358 0.000486 0.993620 3 7 0 0.972408 -0.000018 -0.518709 4 1 0 1.276569 -0.000164 -1.477859 5 1 0 1.657640 -0.000055 0.223151 6 1 0 -1.039103 -0.000096 -1.038735 7 8 0 -2.236514 -0.000253 1.826225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.264709 0.000000 3 N 1.331190 2.253575 0.000000 4 H 2.038849 3.163629 1.006222 0.000000 5 H 2.028851 2.478780 1.009901 1.743173 0.000000 6 H 1.091719 2.060722 2.077644 2.356940 2.977378 7 O 2.796998 1.749044 3.974405 4.822730 4.211209 6 7 6 H 0.000000 7 O 3.105123 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 66.5080611 3.6416677 3.4526188 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.0459585799 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.31D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000013 -0.000503 0.000005 Rot= 1.000000 -0.000076 0.000002 0.000184 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.015744598 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032390141 0.000005058 0.034603898 2 8 0.000012866 -0.000020828 -0.000066372 3 7 0.000015368 -0.000000095 -0.000001441 4 1 -0.000010509 0.000000114 -0.000002132 5 1 -0.000007299 0.000004043 0.000006827 6 1 -0.000007505 -0.000004118 0.000007630 7 8 0.032387221 0.000015827 -0.034548411 ------------------------------------------------------------------- Cartesian Forces: Max 0.034603898 RMS 0.014620732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024914694 RMS 0.006611815 Search for a local minimum. Step number 6 out of a maximum of 37 on scan point 11 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.80D-07 DEPred=-9.96D-08 R= 1.81D+00 Trust test= 1.81D+00 RLast= 4.22D-03 DXMaxT set to 1.12D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00811 0.02217 0.02275 0.02357 0.03497 Eigenvalues --- 0.08919 0.10818 0.12965 0.23551 0.30582 Eigenvalues --- 0.43286 0.46361 0.46923 0.589291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.21125507D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.39540 -0.40283 0.00123 0.00620 0.00000 Iteration 1 RMS(Cart)= 0.00024267 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38995 -0.01019 0.00006 -0.00015 -0.00007 2.38988 R2 2.51558 -0.00000 0.00001 0.00001 0.00001 2.51560 R3 2.06305 0.00307 -0.00007 0.00007 0.00000 2.06305 R4 5.28556 -0.02491 -0.00000 0.00000 0.00000 5.28556 R5 3.30521 -0.01225 0.00004 0.00005 0.00010 3.30532 R6 1.90148 -0.00000 -0.00001 0.00000 -0.00000 1.90148 R7 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90843 R8 5.86783 -0.01027 -0.00014 -0.00001 -0.00014 5.86769 A1 2.10247 -0.00439 0.00000 0.00003 0.00004 2.10250 A2 2.12585 0.00879 -0.00001 -0.00003 -0.00005 2.12580 A3 2.05487 -0.00439 0.00001 -0.00000 0.00001 2.05488 A4 2.36786 -0.00395 -0.00009 0.00006 -0.00003 2.36783 A5 2.10863 -0.00001 -0.00002 -0.00005 -0.00007 2.10856 A6 2.08579 -0.00001 -0.00004 -0.00001 -0.00005 2.08574 A7 2.08877 0.00001 0.00006 0.00006 0.00012 2.08889 A8 1.11071 -0.00730 0.00006 -0.00000 0.00007 1.11077 A9 0.67877 0.00246 0.00004 -0.00002 0.00001 0.67878 D1 -3.14075 -0.00001 -0.00076 -0.00005 -0.00082 -3.14157 D2 0.00089 -0.00001 -0.00094 0.00001 -0.00094 -0.00004 D3 -3.14141 0.00000 0.00013 -0.00004 0.00009 -3.14132 D4 0.00029 -0.00000 -0.00049 0.00002 -0.00047 -0.00018 D5 0.00014 -0.00000 0.00030 -0.00010 0.00020 0.00034 D6 -3.14135 -0.00000 -0.00031 -0.00005 -0.00036 3.14148 D7 -0.00039 0.00000 0.00041 -0.00000 0.00041 0.00002 D8 3.14125 0.00000 0.00024 0.00006 0.00029 3.14155 D9 -0.00042 0.00000 0.00045 -0.00000 0.00045 0.00002 D10 0.00038 -0.00000 -0.00041 0.00000 -0.00040 -0.00002 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-2.314137D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2647 -DE/DX = -0.0102 ! ! R2 R(1,3) 1.3312 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0917 -DE/DX = 0.0031 ! ! R4 R(1,7) 2.797 -DE/DX = -0.0249 ! ! R5 R(2,7) 1.749 -DE/DX = -0.0123 ! ! R6 R(3,4) 1.0062 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0099 -DE/DX = 0.0 ! ! R8 R(6,7) 3.1051 -DE/DX = -0.0103 ! ! A1 A(2,1,3) 120.4624 -DE/DX = -0.0044 ! ! A2 A(2,1,6) 121.8022 -DE/DX = 0.0088 ! ! A3 A(3,1,6) 117.7354 -DE/DX = -0.0044 ! ! A4 A(1,2,7) 135.6682 -DE/DX = -0.0039 ! ! A5 A(1,3,4) 120.8155 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.5067 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.6778 -DE/DX = 0.0 ! ! A8 A(1,6,7) 63.6388 -DE/DX = -0.0073 ! ! A9 A(2,7,6) 38.8908 -DE/DX = 0.0025 ! ! D1 D(3,1,2,7) -179.9518 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0511 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -179.9894 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.0167 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 0.0078 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 180.0139 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0225 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 179.9804 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) -0.0243 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) 0.022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02091143 RMS(Int)= 0.03620464 Iteration 2 RMS(Cart)= 0.00664790 RMS(Int)= 0.03505951 Iteration 3 RMS(Cart)= 0.00008278 RMS(Int)= 0.03505939 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.03505939 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.03505939 Iteration 1 RMS(Cart)= 0.01302734 RMS(Int)= 0.01662702 Iteration 2 RMS(Cart)= 0.00616070 RMS(Int)= 0.01858217 Iteration 3 RMS(Cart)= 0.00291828 RMS(Int)= 0.02064514 Iteration 4 RMS(Cart)= 0.00138351 RMS(Int)= 0.02180560 Iteration 5 RMS(Cart)= 0.00065616 RMS(Int)= 0.02238981 Iteration 6 RMS(Cart)= 0.00031126 RMS(Int)= 0.02267386 Iteration 7 RMS(Cart)= 0.00014766 RMS(Int)= 0.02281011 Iteration 8 RMS(Cart)= 0.00007006 RMS(Int)= 0.02287508 Iteration 9 RMS(Cart)= 0.00003324 RMS(Int)= 0.02290598 Iteration 10 RMS(Cart)= 0.00001577 RMS(Int)= 0.02292065 Iteration 11 RMS(Cart)= 0.00000748 RMS(Int)= 0.02292762 Iteration 12 RMS(Cart)= 0.00000355 RMS(Int)= 0.02293092 Iteration 13 RMS(Cart)= 0.00000168 RMS(Int)= 0.02293249 Iteration 14 RMS(Cart)= 0.00000080 RMS(Int)= 0.02293324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355979 -0.000041 -0.193600 2 8 0 -0.664579 0.000036 0.974591 3 7 0 0.941139 -0.000105 -0.492884 4 1 0 1.249055 0.000066 -1.450833 5 1 0 1.623370 0.000069 0.251737 6 1 0 -1.041280 -0.000128 -1.068625 7 8 0 -2.142583 0.000103 1.773048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208265 0.000000 3 N 1.331197 2.175273 0.000000 4 H 2.038816 3.089446 1.006220 0.000000 5 H 2.028829 2.399422 1.009900 1.743231 0.000000 6 H 1.111443 2.077651 2.064332 2.322008 2.973839 7 O 2.657002 1.679890 3.826720 4.679382 4.061623 6 7 6 H 0.000000 7 O 3.047618 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 65.1371496 3.9394786 3.7148079 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.1458217860 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.98D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.027530 -0.000197 -0.019575 Rot= 0.999997 -0.000027 -0.002526 0.000068 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.022969872 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007729601 -0.000006844 -0.038090096 2 8 -0.034830805 0.000006753 0.068817567 3 7 0.010523957 0.000001768 -0.010331286 4 1 0.000697111 -0.000001480 0.000378832 5 1 -0.000341515 -0.000000154 -0.000446390 6 1 0.000566866 0.000003193 0.013101035 7 8 0.031113988 -0.000003235 -0.033429662 ------------------------------------------------------------------- Cartesian Forces: Max 0.068817567 RMS 0.021751475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047684858 RMS 0.012363432 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00800 0.02216 0.02276 0.02355 0.03485 Eigenvalues --- 0.08921 0.10818 0.12965 0.23523 0.30317 Eigenvalues --- 0.43310 0.46363 0.46923 0.590611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10982133D-02 EMin= 7.99699644D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03852739 RMS(Int)= 0.00132446 Iteration 2 RMS(Cart)= 0.00115279 RMS(Int)= 0.00030688 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00030687 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28329 0.04768 0.00000 0.11147 0.11147 2.39476 R2 2.51560 0.01294 0.00000 -0.00047 -0.00047 2.51513 R3 2.10032 -0.00658 0.00000 -0.03707 -0.03683 2.06350 R4 5.02101 -0.00248 0.00000 0.00000 -0.00001 5.02100 R5 3.17453 -0.03190 0.00000 -0.09550 -0.09571 3.07882 R6 1.90148 -0.00015 0.00000 -0.00045 -0.00045 1.90103 R7 1.90844 -0.00056 0.00000 -0.00024 -0.00024 1.90820 R8 5.75916 -0.01056 0.00000 -0.17219 -0.17212 5.58705 A1 2.05583 0.00941 0.00000 0.04049 0.04035 2.09618 A2 2.21892 -0.00086 0.00000 -0.09644 -0.09618 2.12274 A3 2.00843 -0.00855 0.00000 0.05595 0.05582 2.06426 A4 2.32437 -0.01396 0.00000 -0.00838 -0.00867 2.31570 A5 2.10856 0.00096 0.00000 -0.00310 -0.00311 2.10545 A6 2.08574 -0.00043 0.00000 0.00201 0.00201 2.08774 A7 2.08889 -0.00053 0.00000 0.00109 0.00109 2.08998 A8 1.03413 0.00303 0.00000 0.07460 0.07539 1.10953 A9 0.70576 0.01180 0.00000 0.03022 0.02933 0.73509 D1 -3.14157 0.00000 0.00000 -0.01796 -0.01808 3.12354 D2 -0.00004 0.00000 0.00000 -0.02247 -0.02219 -0.02223 D3 -3.14132 -0.00000 0.00000 -0.00116 -0.00117 3.14070 D4 -0.00018 0.00000 0.00000 -0.00605 -0.00605 -0.00623 D5 0.00034 -0.00000 0.00000 0.00281 0.00281 0.00315 D6 3.14148 -0.00000 0.00000 -0.00208 -0.00208 3.13940 D7 0.00002 -0.00000 0.00000 0.01051 0.01004 0.01006 D8 3.14155 0.00000 0.00000 0.00611 0.00600 -3.13564 D9 0.00002 -0.00000 0.00000 0.01007 0.01040 0.01042 D10 -0.00002 0.00000 0.00000 -0.00929 -0.00991 -0.00993 Item Value Threshold Converged? Maximum Force 0.048680 0.000450 NO RMS Force 0.012581 0.000300 NO Maximum Displacement 0.105731 0.001800 NO RMS Displacement 0.038444 0.001200 NO Predicted change in Energy=-5.959595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334847 -0.002311 -0.197571 2 8 0 -0.698163 -0.009409 1.016464 3 7 0 0.959643 -0.000178 -0.506959 4 1 0 1.256978 0.004672 -1.467985 5 1 0 1.649086 0.001224 0.230815 6 1 0 -1.061463 -0.001693 -1.012675 7 8 0 -2.162092 0.007695 1.731345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.267252 0.000000 3 N 1.330950 2.251493 0.000000 4 H 2.036641 3.161528 1.005984 0.000000 5 H 2.029660 2.475265 1.009775 1.743469 0.000000 6 H 1.091955 2.061419 2.083415 2.362735 2.982173 7 O 2.656998 1.629244 3.841262 4.682495 4.095938 6 7 6 H 0.000000 7 O 2.956538 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 65.3508545 3.8915897 3.6729765 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.3032181656 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.99D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000004 -0.002870 0.003811 Rot= 0.999986 -0.000637 0.005158 0.001322 Ang= -0.61 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.028304279 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033219277 -0.000319961 0.030864088 2 8 0.001173845 0.000577291 0.002050761 3 7 0.000297909 0.000007246 0.000212324 4 1 0.000110141 -0.000062451 0.000159410 5 1 0.000076726 -0.000018649 -0.000133046 6 1 0.000312957 0.000281322 0.001045700 7 8 0.031247699 -0.000464799 -0.034199237 ------------------------------------------------------------------- Cartesian Forces: Max 0.034199237 RMS 0.014158665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024123974 RMS 0.006414624 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 12 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.33D-03 DEPred=-5.96D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 1.8891D+00 8.1834D-01 Trust test= 8.95D-01 RLast= 2.73D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00810 0.02218 0.02319 0.02364 0.03496 Eigenvalues --- 0.09514 0.10837 0.13032 0.23662 0.30458 Eigenvalues --- 0.42752 0.46336 0.46918 0.571751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.31355334D-05 EMin= 8.10070383D-03 Quartic linear search produced a step of 0.02389. Iteration 1 RMS(Cart)= 0.01153113 RMS(Int)= 0.00025623 Iteration 2 RMS(Cart)= 0.00018371 RMS(Int)= 0.00008662 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008662 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001861 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00001965 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39476 -0.00828 0.00266 0.00057 0.00337 2.39813 R2 2.51513 0.00042 -0.00001 -0.00030 -0.00032 2.51482 R3 2.06350 0.00204 -0.00088 -0.00342 -0.00429 2.05920 R4 5.02100 -0.02412 -0.00000 0.00000 0.00000 5.02100 R5 3.07882 -0.01149 -0.00229 0.02106 0.01891 3.09773 R6 1.90103 -0.00012 -0.00001 -0.00015 -0.00016 1.90087 R7 1.90820 -0.00005 -0.00001 -0.00011 -0.00011 1.90809 R8 5.58705 -0.01049 -0.00411 -0.03266 -0.03672 5.55033 A1 2.09618 -0.00498 0.00096 -0.00097 0.00003 2.09621 A2 2.12274 0.00909 -0.00230 -0.00442 -0.00680 2.11594 A3 2.06426 -0.00411 0.00133 0.00541 0.00678 2.07103 A4 2.31570 -0.00553 -0.00021 -0.01874 -0.01892 2.29678 A5 2.10545 0.00010 -0.00007 0.00132 0.00121 2.10666 A6 2.08774 0.00009 0.00005 0.00051 0.00052 2.08827 A7 2.08998 -0.00019 0.00003 -0.00175 -0.00176 2.08822 A8 1.10953 -0.00691 0.00180 0.01463 0.01644 1.12597 A9 0.73509 0.00335 0.00070 0.00887 0.00940 0.74448 D1 3.12354 0.00021 -0.00043 0.02327 0.02271 -3.13694 D2 -0.02223 0.00020 -0.00053 0.02902 0.02840 0.00617 D3 3.14070 -0.00004 -0.00003 -0.00443 -0.00442 3.13628 D4 -0.00623 0.00003 -0.00014 0.01094 0.01083 0.00460 D5 0.00315 -0.00006 0.00007 -0.00997 -0.00994 -0.00679 D6 3.13940 0.00000 -0.00005 0.00540 0.00532 -3.13846 D7 0.01006 -0.00002 0.00024 -0.01290 -0.01291 -0.00285 D8 -3.13564 -0.00003 0.00014 -0.00726 -0.00731 3.14023 D9 0.01042 -0.00016 0.00025 -0.01363 -0.01331 -0.00289 D10 -0.00993 0.00011 -0.00024 0.01287 0.01272 0.00279 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.023887 0.001800 NO RMS Displacement 0.011559 0.001200 NO Predicted change in Energy=-3.569285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331716 0.001442 -0.194514 2 8 0 -0.690671 0.002641 1.022696 3 7 0 0.961353 0.002033 -0.509090 4 1 0 1.255951 -0.003502 -1.470864 5 1 0 1.654117 -0.000599 0.225482 6 1 0 -1.065575 0.001327 -1.000034 7 8 0 -2.174316 -0.003342 1.719760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.269036 0.000000 3 N 1.330783 2.252898 0.000000 4 H 2.037101 3.163419 1.005896 0.000000 5 H 2.029762 2.476609 1.009716 1.742450 0.000000 6 H 1.089684 2.057181 2.085537 2.368795 2.983056 7 O 2.656999 1.639248 3.847105 4.684742 4.109717 6 7 6 H 0.000000 7 O 2.937108 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 64.9300896 3.8828044 3.6637255 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.1423332708 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.07D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001996 0.004741 0.000586 Rot= 0.999996 0.000987 0.001376 -0.002163 Ang= 0.31 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.028331064 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032196181 0.000044951 0.034190613 2 8 -0.000569493 -0.000172564 -0.000113046 3 7 -0.000105116 -0.000030217 -0.000007583 4 1 0.000018885 0.000047653 -0.000014901 5 1 -0.000000769 0.000009900 0.000015694 6 1 -0.000068931 -0.000083328 -0.000380603 7 8 0.032921605 0.000183605 -0.033690174 ------------------------------------------------------------------- Cartesian Forces: Max 0.034190613 RMS 0.014516044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024809015 RMS 0.006578273 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 12 out of 21 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 DE= -2.68D-05 DEPred=-3.57D-05 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 1.8891D+00 2.0555D-01 Trust test= 7.50D-01 RLast= 6.85D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Eigenvalues --- 0.00833 0.02224 0.02340 0.02684 0.03503 Eigenvalues --- 0.09776 0.10825 0.13048 0.23633 0.30455 Eigenvalues --- 0.42187 0.46322 0.46917 0.564711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.13457844D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68725 0.31275 Iteration 1 RMS(Cart)= 0.00392968 RMS(Int)= 0.00002861 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001723 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39813 -0.00983 -0.00105 0.00088 -0.00020 2.39793 R2 2.51482 -0.00008 0.00010 -0.00002 0.00008 2.51490 R3 2.05920 0.00294 0.00134 -0.00020 0.00114 2.06034 R4 5.02100 -0.02481 -0.00000 0.00000 0.00000 5.02100 R5 3.09773 -0.01236 -0.00591 -0.00089 -0.00682 3.09091 R6 1.90087 0.00002 0.00005 -0.00003 0.00002 1.90089 R7 1.90809 0.00001 0.00003 -0.00001 0.00002 1.90811 R8 5.55033 -0.00997 0.01148 0.00013 0.01161 5.56194 A1 2.09621 -0.00436 -0.00001 -0.00085 -0.00086 2.09535 A2 2.11594 0.00874 0.00213 -0.00003 0.00210 2.11804 A3 2.07103 -0.00438 -0.00212 0.00088 -0.00124 2.06979 A4 2.29678 -0.00411 0.00592 0.00003 0.00594 2.30272 A5 2.10666 0.00002 -0.00038 0.00052 0.00015 2.10681 A6 2.08827 -0.00002 -0.00016 -0.00001 -0.00017 2.08810 A7 2.08822 -0.00000 0.00055 -0.00051 0.00005 2.08827 A8 1.12597 -0.00747 -0.00514 -0.00008 -0.00521 1.12076 A9 0.74448 0.00284 -0.00294 0.00008 -0.00283 0.74166 D1 -3.13694 -0.00007 -0.00710 0.00011 -0.00697 3.13928 D2 0.00617 -0.00006 -0.00888 0.00030 -0.00856 -0.00239 D3 3.13628 0.00004 0.00138 0.00056 0.00193 3.13821 D4 0.00460 -0.00001 -0.00339 0.00014 -0.00325 0.00135 D5 -0.00679 0.00004 0.00311 0.00038 0.00349 -0.00330 D6 -3.13846 -0.00001 -0.00166 -0.00004 -0.00170 -3.14016 D7 -0.00285 0.00001 0.00404 -0.00014 0.00395 0.00110 D8 3.14023 0.00003 0.00229 0.00005 0.00238 -3.14058 D9 -0.00289 0.00004 0.00416 -0.00014 0.00401 0.00112 D10 0.00279 -0.00004 -0.00398 0.00014 -0.00386 -0.00108 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.008496 0.001800 NO RMS Displacement 0.003937 0.001200 NO Predicted change in Energy=-4.395384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332988 0.000157 -0.196093 2 8 0 -0.692974 -0.001081 1.020705 3 7 0 0.960664 0.001242 -0.508440 4 1 0 1.257071 -0.000693 -1.469682 5 1 0 1.652039 -0.000111 0.227458 6 1 0 -1.064851 0.000281 -1.004238 7 8 0 -2.169820 0.000205 1.723725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.268932 0.000000 3 N 1.330826 2.252290 0.000000 4 H 2.037232 3.163021 1.005905 0.000000 5 H 2.029711 2.475546 1.009726 1.742494 0.000000 6 H 1.090285 2.058807 2.085313 2.368113 2.983047 7 O 2.657001 1.635639 3.844801 4.684168 4.104317 6 7 6 H 0.000000 7 O 2.943253 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 65.0238919 3.8863251 3.6671500 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 112.1934383932 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.05D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000621 -0.001546 -0.000410 Rot= 1.000000 -0.000279 -0.000513 0.000678 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.028335538 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032491193 -0.000049975 0.033680456 2 8 0.000014768 0.000060699 0.000202727 3 7 0.000026154 -0.000022767 -0.000015171 4 1 0.000001654 0.000008728 0.000002616 5 1 -0.000002279 0.000004227 0.000003739 6 1 0.000056958 0.000026350 0.000013130 7 8 0.032393938 -0.000027262 -0.033887496 ------------------------------------------------------------------- Cartesian Forces: Max 0.033887496 RMS 0.014454912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024678386 RMS 0.006542856 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 12 out of 21 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= -4.47D-06 DEPred=-4.40D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 1.8891D+00 6.4586D-02 Trust test= 1.02D+00 RLast= 2.15D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00840 0.02220 0.02347 0.02590 0.03499 Eigenvalues --- 0.09848 0.10855 0.13047 0.23562 0.30484 Eigenvalues --- 0.42367 0.46326 0.46917 0.565541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.36331832D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02522 0.01787 -0.04309 Iteration 1 RMS(Cart)= 0.00046705 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000425 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39793 -0.00962 0.00014 0.00013 0.00029 2.39822 R2 2.51490 0.00003 -0.00001 0.00002 0.00001 2.51491 R3 2.06034 0.00271 -0.00016 -0.00002 -0.00017 2.06017 R4 5.02100 -0.02468 0.00000 0.00000 -0.00000 5.02100 R5 3.09091 -0.01200 0.00064 -0.00058 0.00007 3.09098 R6 1.90089 -0.00000 -0.00001 0.00001 -0.00000 1.90088 R7 1.90811 0.00000 -0.00000 0.00001 0.00000 1.90811 R8 5.56194 -0.01017 -0.00129 0.00115 -0.00013 5.56181 A1 2.09535 -0.00442 -0.00002 -0.00010 -0.00012 2.09523 A2 2.11804 0.00884 -0.00024 0.00038 0.00013 2.11817 A3 2.06979 -0.00442 0.00026 -0.00027 -0.00001 2.06978 A4 2.30272 -0.00447 -0.00067 0.00036 -0.00030 2.30243 A5 2.10681 0.00001 0.00006 -0.00001 0.00005 2.10686 A6 2.08810 -0.00001 0.00002 -0.00007 -0.00005 2.08804 A7 2.08827 0.00000 -0.00007 0.00008 0.00001 2.08827 A8 1.12076 -0.00732 0.00058 -0.00053 0.00005 1.12081 A9 0.74166 0.00294 0.00033 -0.00020 0.00012 0.74178 D1 3.13928 0.00002 0.00080 0.00091 0.00171 3.14099 D2 -0.00239 0.00002 0.00101 0.00126 0.00226 -0.00013 D3 3.13821 0.00001 -0.00014 0.00042 0.00028 3.13849 D4 0.00135 -0.00000 0.00038 0.00026 0.00065 0.00200 D5 -0.00330 0.00001 -0.00034 0.00008 -0.00026 -0.00356 D6 -3.14016 -0.00001 0.00019 -0.00008 0.00011 -3.14005 D7 0.00110 -0.00000 -0.00046 -0.00058 -0.00104 0.00006 D8 -3.14058 0.00000 -0.00026 -0.00023 -0.00049 -3.14107 D9 0.00112 -0.00001 -0.00047 -0.00059 -0.00106 0.00006 D10 -0.00108 0.00001 0.00045 0.00057 0.00102 -0.00006 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001735 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-3.175638D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2689 -DE/DX = -0.0096 ! ! R2 R(1,3) 1.3308 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0903 -DE/DX = 0.0027 ! ! R4 R(1,7) 2.657 -DE/DX = -0.0247 ! ! R5 R(2,7) 1.6356 -DE/DX = -0.012 ! ! R6 R(3,4) 1.0059 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0097 -DE/DX = 0.0 ! ! R8 R(6,7) 2.9433 -DE/DX = -0.0102 ! ! A1 A(2,1,3) 120.0548 -DE/DX = -0.0044 ! ! A2 A(2,1,6) 121.355 -DE/DX = 0.0088 ! ! A3 A(3,1,6) 118.5902 -DE/DX = -0.0044 ! ! A4 A(1,2,7) 131.9364 -DE/DX = -0.0045 ! ! A5 A(1,3,4) 120.7114 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.6391 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.6489 -DE/DX = 0.0 ! ! A8 A(1,6,7) 64.2148 -DE/DX = -0.0073 ! ! A9 A(2,7,6) 42.4937 -DE/DX = 0.0029 ! ! D1 D(3,1,2,7) 179.8676 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.1372 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 179.8064 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.0774 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -0.1889 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -179.9179 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.063 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -179.9418 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0643 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) -0.0618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02075956 RMS(Int)= 0.03617124 Iteration 2 RMS(Cart)= 0.00660268 RMS(Int)= 0.03502352 Iteration 3 RMS(Cart)= 0.00008419 RMS(Int)= 0.03502339 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.03502339 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.03502339 Iteration 1 RMS(Cart)= 0.01290725 RMS(Int)= 0.01657536 Iteration 2 RMS(Cart)= 0.00609156 RMS(Int)= 0.01852448 Iteration 3 RMS(Cart)= 0.00287980 RMS(Int)= 0.02057594 Iteration 4 RMS(Cart)= 0.00136257 RMS(Int)= 0.02172727 Iteration 5 RMS(Cart)= 0.00064496 RMS(Int)= 0.02230563 Iteration 6 RMS(Cart)= 0.00030534 RMS(Int)= 0.02258626 Iteration 7 RMS(Cart)= 0.00014457 RMS(Int)= 0.02272060 Iteration 8 RMS(Cart)= 0.00006845 RMS(Int)= 0.02278453 Iteration 9 RMS(Cart)= 0.00003241 RMS(Int)= 0.02281487 Iteration 10 RMS(Cart)= 0.00001535 RMS(Int)= 0.02282925 Iteration 11 RMS(Cart)= 0.00000727 RMS(Int)= 0.02283606 Iteration 12 RMS(Cart)= 0.00000344 RMS(Int)= 0.02283929 Iteration 13 RMS(Cart)= 0.00000163 RMS(Int)= 0.02284082 Iteration 14 RMS(Cart)= 0.00000077 RMS(Int)= 0.02284154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365277 0.000301 -0.175179 2 8 0 -0.658256 -0.000165 1.003340 3 7 0 0.929393 0.001213 -0.483306 4 1 0 1.228977 -0.001062 -1.443561 5 1 0 1.618326 -0.000252 0.254882 6 1 0 -1.067175 0.000468 -1.033050 7 8 0 -2.076846 -0.000504 1.670310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214390 0.000000 3 N 1.330832 2.175028 0.000000 4 H 2.037263 3.090141 1.005905 0.000000 5 H 2.029688 2.396458 1.009729 1.742498 0.000000 6 H 1.108423 2.077040 2.070869 2.332560 2.978369 7 O 2.517002 1.567560 3.698045 4.541438 3.956984 6 7 6 H 0.000000 7 O 2.885757 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 63.6835123 4.2122988 3.9509657 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.4304419213 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.027839 0.000235 -0.018880 Rot= 0.999997 0.000092 -0.002443 -0.000145 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.035198748 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007500620 0.000027054 -0.036019134 2 8 -0.029954886 -0.000034872 0.061966293 3 7 0.010546654 -0.000012035 -0.010312551 4 1 0.000694631 0.000011894 0.000485947 5 1 -0.000328721 0.000003497 -0.000532269 6 1 0.000450483 -0.000010879 0.013174063 7 8 0.026092460 0.000015341 -0.028762349 ------------------------------------------------------------------- Cartesian Forces: Max 0.061966293 RMS 0.019507380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043946561 RMS 0.011307001 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00828 0.02220 0.02344 0.02594 0.03488 Eigenvalues --- 0.09848 0.10854 0.13045 0.23525 0.30226 Eigenvalues --- 0.42414 0.46327 0.46917 0.566641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.38693915D-03 EMin= 8.27754559D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04085934 RMS(Int)= 0.00140519 Iteration 2 RMS(Cart)= 0.00110631 RMS(Int)= 0.00023592 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00023592 Iteration 1 RMS(Cart)= 0.00004276 RMS(Int)= 0.00005496 Iteration 2 RMS(Cart)= 0.00002019 RMS(Int)= 0.00006142 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00006821 Iteration 4 RMS(Cart)= 0.00000450 RMS(Int)= 0.00007200 Iteration 5 RMS(Cart)= 0.00000213 RMS(Int)= 0.00007390 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00007482 Iteration 7 RMS(Cart)= 0.00000047 RMS(Int)= 0.00007526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29487 0.04395 0.00000 0.10172 0.10212 2.39699 R2 2.51491 0.01301 0.00000 0.00315 0.00315 2.51806 R3 2.09462 -0.00681 0.00000 -0.03854 -0.03839 2.05622 R4 4.75644 -0.00122 0.00000 0.00000 -0.00001 4.75644 R5 2.96226 -0.02651 0.00000 -0.05836 -0.05810 2.90416 R6 1.90089 -0.00026 0.00000 -0.00087 -0.00087 1.90002 R7 1.90811 -0.00061 0.00000 -0.00053 -0.00053 1.90758 R8 5.45329 -0.00997 0.00000 -0.17848 -0.17816 5.27513 A1 2.04811 0.00968 0.00000 0.03763 0.03764 2.08575 A2 2.21220 -0.00167 0.00000 -0.08461 -0.08464 2.12756 A3 2.02288 -0.00801 0.00000 0.04698 0.04700 2.06988 A4 2.25395 -0.01364 0.00000 -0.03153 -0.03150 2.22245 A5 2.10686 0.00095 0.00000 -0.00063 -0.00063 2.10623 A6 2.08804 -0.00036 0.00000 0.00346 0.00346 2.09150 A7 2.08827 -0.00059 0.00000 -0.00284 -0.00284 2.08543 A8 1.04318 0.00341 0.00000 0.07701 0.07786 1.12103 A9 0.77386 0.01189 0.00000 0.03913 0.03828 0.81214 D1 3.14099 -0.00000 0.00000 -0.00420 -0.00417 3.13681 D2 -0.00013 -0.00000 0.00000 -0.00391 -0.00387 -0.00400 D3 3.13848 0.00001 0.00000 -0.00092 -0.00090 3.13757 D4 0.00198 -0.00000 0.00000 0.00037 0.00039 0.00237 D5 -0.00354 0.00001 0.00000 -0.00122 -0.00123 -0.00477 D6 -3.14003 -0.00000 0.00000 0.00008 0.00006 -3.13998 D7 0.00006 0.00000 0.00000 0.00191 0.00188 0.00195 D8 -3.14106 -0.00000 0.00000 0.00219 0.00218 -3.13888 D9 0.00006 0.00000 0.00000 0.00172 0.00177 0.00183 D10 -0.00006 -0.00000 0.00000 -0.00170 -0.00182 -0.00188 Item Value Threshold Converged? Maximum Force 0.044419 0.000450 NO RMS Force 0.011518 0.000300 NO Maximum Displacement 0.112164 0.001800 NO RMS Displacement 0.040678 0.001200 NO Predicted change in Energy=-4.989022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345378 -0.000398 -0.173788 2 8 0 -0.682613 -0.002121 1.048991 3 7 0 0.947055 0.001729 -0.498089 4 1 0 1.234172 -0.000360 -1.461667 5 1 0 1.647268 -0.000121 0.229015 6 1 0 -1.083026 0.000118 -0.973695 7 8 0 -2.108337 0.001152 1.622668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.268432 0.000000 3 N 1.332501 2.247062 0.000000 4 H 2.038041 3.158714 1.005447 0.000000 5 H 2.032950 2.469962 1.009446 1.740417 0.000000 6 H 1.088107 2.061940 2.085050 2.368021 2.983457 7 O 2.516999 1.536817 3.719278 4.548131 4.005851 6 7 6 H 0.000000 7 O 2.791481 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 63.0293723 4.1473523 3.8913108 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.4734090054 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.48D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000391 -0.000357 0.005807 Rot= 0.999981 -0.000129 0.006110 0.000230 Ang= -0.70 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.039850473 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024492538 0.000033551 0.027071066 2 8 -0.000856530 0.000088478 -0.000308793 3 7 0.000790543 -0.000056052 -0.000131980 4 1 -0.000084879 -0.000010515 -0.000033909 5 1 -0.000060030 0.000009974 -0.000035969 6 1 -0.001818065 0.000026442 0.001220277 7 8 0.026521499 -0.000091878 -0.027780692 ------------------------------------------------------------------- Cartesian Forces: Max 0.027780692 RMS 0.011576216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019576578 RMS 0.005205576 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 13 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.65D-03 DEPred=-4.99D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.8891D+00 7.7310D-01 Trust test= 9.32D-01 RLast= 2.58D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00831 0.02220 0.02339 0.02630 0.03499 Eigenvalues --- 0.09884 0.10872 0.13009 0.23438 0.30485 Eigenvalues --- 0.43101 0.46335 0.46918 0.562941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07642251D-04 EMin= 8.31030752D-03 Quartic linear search produced a step of 0.05177. Iteration 1 RMS(Cart)= 0.01115775 RMS(Int)= 0.00011675 Iteration 2 RMS(Cart)= 0.00008036 RMS(Int)= 0.00004808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004808 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39699 -0.00761 0.00529 -0.00349 0.00188 2.39887 R2 2.51806 0.00068 0.00016 -0.00064 -0.00048 2.51758 R3 2.05622 0.00303 -0.00199 0.00192 -0.00001 2.05622 R4 4.75644 -0.01958 -0.00000 0.00000 -0.00000 4.75644 R5 2.90416 -0.00945 -0.00301 0.01681 0.01383 2.91799 R6 1.90002 0.00001 -0.00004 0.00007 0.00002 1.90004 R7 1.90758 -0.00007 -0.00003 -0.00011 -0.00014 1.90744 R8 5.27513 -0.00940 -0.00922 -0.04296 -0.05223 5.22290 A1 2.08575 -0.00287 0.00195 0.00501 0.00693 2.09268 A2 2.12756 0.00598 -0.00438 -0.01593 -0.02024 2.10732 A3 2.06988 -0.00311 0.00243 0.01091 0.01331 2.08318 A4 2.22245 -0.00367 -0.00163 -0.01062 -0.01220 2.21025 A5 2.10623 -0.00010 -0.00003 -0.00103 -0.00106 2.10517 A6 2.09150 0.00004 0.00018 0.00005 0.00023 2.09173 A7 2.08543 0.00007 -0.00015 0.00096 0.00082 2.08625 A8 1.12103 -0.00524 0.00403 0.01931 0.02339 1.14442 A9 0.81214 0.00293 0.00198 0.00725 0.00905 0.82119 D1 3.13681 0.00006 -0.00022 0.00638 0.00614 -3.14024 D2 -0.00400 0.00003 -0.00020 0.00733 0.00710 0.00309 D3 3.13757 -0.00002 -0.00005 -0.00074 -0.00078 3.13679 D4 0.00237 -0.00002 0.00002 0.00207 0.00210 0.00447 D5 -0.00477 0.00001 -0.00006 -0.00167 -0.00174 -0.00651 D6 -3.13998 0.00001 0.00000 0.00114 0.00114 -3.13884 D7 0.00195 -0.00001 0.00010 -0.00354 -0.00347 -0.00152 D8 -3.13888 -0.00004 0.00011 -0.00259 -0.00251 -3.14139 D9 0.00183 -0.00002 0.00009 -0.00332 -0.00326 -0.00143 D10 -0.00188 0.00002 -0.00009 0.00342 0.00335 0.00147 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.032538 0.001800 NO RMS Displacement 0.011132 0.001200 NO Predicted change in Energy=-4.723976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339277 0.000743 -0.169909 2 8 0 -0.679629 0.001094 1.053040 3 7 0 0.951406 0.002048 -0.500088 4 1 0 1.233071 -0.002368 -1.465277 5 1 0 1.655066 -0.000597 0.223576 6 1 0 -1.091127 0.001009 -0.956477 7 8 0 -2.120368 -0.001929 1.608570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.269427 0.000000 3 N 1.332248 2.252217 0.000000 4 H 2.037220 3.162333 1.005458 0.000000 5 H 2.032791 2.477663 1.009373 1.740778 0.000000 6 H 1.088102 2.051217 2.092901 2.379241 2.988998 7 O 2.516998 1.544135 3.725889 4.549075 4.021457 6 7 6 H 0.000000 7 O 2.763840 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 62.9130845 4.1351698 3.8801383 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.3197492843 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.60D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.002827 0.001089 -0.000186 Rot= 0.999998 0.000330 0.001869 -0.000610 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.039901879 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026769070 0.000089717 0.028736681 2 8 -0.000780294 -0.000112925 -0.001087192 3 7 -0.000216583 -0.000038664 0.000042128 4 1 -0.000009944 0.000023664 -0.000038432 5 1 -0.000004917 0.000009685 0.000006096 6 1 -0.000375949 -0.000068143 -0.000131781 7 8 0.028156758 0.000096666 -0.027527500 ------------------------------------------------------------------- Cartesian Forces: Max 0.028736681 RMS 0.012140023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020777477 RMS 0.005508015 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 13 out of 21 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 DE= -5.14D-05 DEPred=-4.72D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 1.8891D+00 2.0069D-01 Trust test= 1.09D+00 RLast= 6.69D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Eigenvalues --- 0.00834 0.02219 0.02336 0.02662 0.03498 Eigenvalues --- 0.09185 0.10833 0.12853 0.23162 0.30325 Eigenvalues --- 0.43087 0.46344 0.46918 0.577581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01093337D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90697 0.09303 Iteration 1 RMS(Cart)= 0.00197405 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39887 -0.00855 -0.00017 -0.00087 -0.00103 2.39784 R2 2.51758 -0.00023 0.00004 -0.00020 -0.00016 2.51743 R3 2.05622 0.00232 0.00000 0.00124 0.00123 2.05745 R4 4.75644 -0.02078 0.00000 0.00000 -0.00000 4.75644 R5 2.91799 -0.01013 -0.00129 -0.00472 -0.00599 2.91201 R6 1.90004 0.00003 -0.00000 0.00003 0.00003 1.90007 R7 1.90744 0.00000 0.00001 -0.00002 -0.00001 1.90743 R8 5.22290 -0.00851 0.00486 -0.00096 0.00391 5.22682 A1 2.09268 -0.00348 -0.00064 0.00149 0.00086 2.09353 A2 2.10732 0.00710 0.00188 -0.00348 -0.00162 2.10571 A3 2.08318 -0.00362 -0.00124 0.00199 0.00076 2.08395 A4 2.21025 -0.00345 0.00113 0.00427 0.00542 2.21566 A5 2.10517 -0.00002 0.00010 -0.00038 -0.00028 2.10489 A6 2.09173 0.00000 -0.00002 0.00006 0.00004 2.09177 A7 2.08625 0.00002 -0.00008 0.00033 0.00025 2.08650 A8 1.14442 -0.00628 -0.00218 0.00043 -0.00174 1.14269 A9 0.82119 0.00262 -0.00084 -0.00122 -0.00206 0.81913 D1 -3.14024 -0.00003 -0.00057 -0.00106 -0.00163 3.14132 D2 0.00309 -0.00004 -0.00066 -0.00213 -0.00279 0.00031 D3 3.13679 0.00001 0.00007 0.00062 0.00069 3.13749 D4 0.00447 -0.00002 -0.00020 -0.00136 -0.00156 0.00291 D5 -0.00651 0.00003 0.00016 0.00167 0.00183 -0.00468 D6 -3.13884 0.00000 -0.00011 -0.00031 -0.00042 -3.13926 D7 -0.00152 0.00002 0.00032 0.00106 0.00137 -0.00015 D8 -3.14139 0.00000 0.00023 -0.00001 0.00022 -3.14116 D9 -0.00143 0.00003 0.00030 0.00098 0.00129 -0.00014 D10 0.00147 -0.00003 -0.00031 -0.00101 -0.00133 0.00015 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.005212 0.001800 NO RMS Displacement 0.001974 0.001200 NO Predicted change in Energy=-4.427887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339456 0.000535 -0.170718 2 8 0 -0.681843 0.000051 1.051095 3 7 0 0.951455 0.001654 -0.499673 4 1 0 1.233752 -0.001508 -1.464697 5 1 0 1.654465 -0.000432 0.224616 6 1 0 -1.091621 0.000588 -0.957884 7 8 0 -2.117610 -0.000888 1.610697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.268881 0.000000 3 N 1.332165 2.252232 0.000000 4 H 2.037000 3.162075 1.005471 0.000000 5 H 2.032735 2.478186 1.009367 1.740914 0.000000 6 H 1.088753 2.050346 2.093829 2.379963 2.989866 7 O 2.516998 1.540968 3.724625 4.548591 4.018678 6 7 6 H 0.000000 7 O 2.765912 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 63.1328637 4.1370640 3.8826378 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.3749062416 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.57D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000193 -0.000440 -0.000436 Rot= 1.000000 -0.000130 -0.000222 0.000245 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.039906064 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027730872 -0.000006956 0.027811527 2 8 0.000235648 -0.000018569 -0.000172922 3 7 -0.000053811 -0.000022392 0.000041385 4 1 -0.000003795 0.000013655 -0.000001206 5 1 0.000001945 0.000008474 -0.000003891 6 1 0.000031459 -0.000009028 0.000000925 7 8 0.027519426 0.000034815 -0.027675818 ------------------------------------------------------------------- Cartesian Forces: Max 0.027811527 RMS 0.012082742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020688812 RMS 0.005479093 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 13 out of 21 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= -4.19D-06 DEPred=-4.43D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.8891D+00 3.2398D-02 Trust test= 9.45D-01 RLast= 1.08D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00814 0.02214 0.02335 0.02660 0.03502 Eigenvalues --- 0.10431 0.11136 0.12938 0.23179 0.30533 Eigenvalues --- 0.42021 0.46313 0.46910 0.547291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.17463377D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01382 -0.00484 -0.00898 Iteration 1 RMS(Cart)= 0.00061470 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000276 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39784 -0.00797 0.00000 -0.00035 -0.00033 2.39750 R2 2.51743 -0.00006 -0.00001 -0.00008 -0.00009 2.51734 R3 2.05745 0.00193 0.00002 -0.00003 -0.00002 2.05743 R4 4.75644 -0.02069 -0.00000 0.00000 0.00000 4.75644 R5 2.91201 -0.00966 0.00004 0.00124 0.00129 2.91330 R6 1.90007 0.00000 0.00000 0.00001 0.00001 1.90007 R7 1.90743 -0.00000 -0.00000 -0.00000 -0.00000 1.90743 R8 5.22682 -0.00852 -0.00042 -0.00032 -0.00072 5.22609 A1 2.09353 -0.00378 0.00007 -0.00006 0.00002 2.09355 A2 2.10571 0.00752 -0.00020 0.00040 0.00018 2.10589 A3 2.08395 -0.00374 0.00013 -0.00034 -0.00020 2.08374 A4 2.21566 -0.00417 -0.00003 -0.00073 -0.00076 2.21491 A5 2.10489 -0.00001 -0.00001 -0.00001 -0.00002 2.10487 A6 2.09177 0.00001 0.00000 0.00007 0.00007 2.09184 A7 2.08650 -0.00000 0.00001 -0.00005 -0.00004 2.08646 A8 1.14269 -0.00623 0.00019 0.00013 0.00032 1.14301 A9 0.81913 0.00288 0.00005 0.00020 0.00025 0.81938 D1 3.14132 -0.00001 0.00003 -0.00143 -0.00140 3.13992 D2 0.00031 -0.00001 0.00003 -0.00166 -0.00164 -0.00133 D3 3.13749 0.00001 0.00000 0.00061 0.00062 3.13810 D4 0.00291 -0.00001 -0.00000 -0.00089 -0.00089 0.00202 D5 -0.00468 0.00001 0.00001 0.00084 0.00085 -0.00383 D6 -3.13926 -0.00001 0.00000 -0.00066 -0.00065 -3.13991 D7 -0.00015 0.00000 -0.00001 0.00081 0.00080 0.00065 D8 -3.14116 0.00001 -0.00002 0.00058 0.00056 -3.14060 D9 -0.00014 0.00000 -0.00001 0.00077 0.00076 0.00062 D10 0.00015 -0.00000 0.00001 -0.00079 -0.00078 -0.00063 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-1.186118D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2689 -DE/DX = -0.008 ! ! R2 R(1,3) 1.3322 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0888 -DE/DX = 0.0019 ! ! R4 R(1,7) 2.517 -DE/DX = -0.0207 ! ! R5 R(2,7) 1.541 -DE/DX = -0.0097 ! ! R6 R(3,4) 1.0055 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0094 -DE/DX = 0.0 ! ! R8 R(6,7) 2.7659 -DE/DX = -0.0085 ! ! A1 A(2,1,3) 119.9505 -DE/DX = -0.0038 ! ! A2 A(2,1,6) 120.6481 -DE/DX = 0.0075 ! ! A3 A(3,1,6) 119.4014 -DE/DX = -0.0037 ! ! A4 A(1,2,7) 126.9482 -DE/DX = -0.0042 ! ! A5 A(1,3,4) 120.6014 -DE/DX = 0.0 ! ! A6 A(1,3,5) 119.8496 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.5478 -DE/DX = 0.0 ! ! A8 A(1,6,7) 65.4711 -DE/DX = -0.0062 ! ! A9 A(2,7,6) 46.9326 -DE/DX = 0.0029 ! ! D1 D(3,1,2,7) 179.9843 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0176 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 179.7647 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.1667 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -0.2682 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -179.8662 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0086 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -179.9755 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) -0.0081 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) 0.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02057829 RMS(Int)= 0.03613038 Iteration 2 RMS(Cart)= 0.00654778 RMS(Int)= 0.03498089 Iteration 3 RMS(Cart)= 0.00008575 RMS(Int)= 0.03498076 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.03498076 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.03498076 Iteration 1 RMS(Cart)= 0.01276782 RMS(Int)= 0.01651900 Iteration 2 RMS(Cart)= 0.00601240 RMS(Int)= 0.01846186 Iteration 3 RMS(Cart)= 0.00283635 RMS(Int)= 0.02050085 Iteration 4 RMS(Cart)= 0.00133922 RMS(Int)= 0.02164235 Iteration 5 RMS(Cart)= 0.00063260 RMS(Int)= 0.02221447 Iteration 6 RMS(Cart)= 0.00029888 RMS(Int)= 0.02249147 Iteration 7 RMS(Cart)= 0.00014122 RMS(Int)= 0.02262378 Iteration 8 RMS(Cart)= 0.00006673 RMS(Int)= 0.02268662 Iteration 9 RMS(Cart)= 0.00003153 RMS(Int)= 0.02271638 Iteration 10 RMS(Cart)= 0.00001490 RMS(Int)= 0.02273046 Iteration 11 RMS(Cart)= 0.00000704 RMS(Int)= 0.02273711 Iteration 12 RMS(Cart)= 0.00000333 RMS(Int)= 0.02274026 Iteration 13 RMS(Cart)= 0.00000157 RMS(Int)= 0.02274175 Iteration 14 RMS(Cart)= 0.00000074 RMS(Int)= 0.02274245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371512 0.000174 -0.149507 2 8 0 -0.646273 -0.000741 1.035441 3 7 0 0.920137 0.001375 -0.475366 4 1 0 1.204716 -0.000878 -1.439727 5 1 0 1.621467 -0.000250 0.250549 6 1 0 -1.093533 0.000381 -0.985279 7 8 0 -2.025859 -0.000061 1.557324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216387 0.000000 3 N 1.332120 2.176278 0.000000 4 H 2.036950 3.090731 1.005476 0.000000 5 H 2.032735 2.399730 1.009366 1.740895 0.000000 6 H 1.104459 2.069626 2.077229 2.342749 2.983035 7 O 2.377002 1.474999 3.579208 4.406692 3.874359 6 7 6 H 0.000000 7 O 2.708147 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 61.8471341 4.4911495 4.1870969 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.7451471410 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.20D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.028138 -0.000379 -0.017949 Rot= 0.999997 -0.000071 -0.002278 0.000165 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.044069645 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349631 0.000024095 -0.040575552 2 8 -0.022681979 -0.000020939 0.054380495 3 7 0.010509368 -0.000002927 -0.010318805 4 1 0.000730576 0.000002890 0.000585008 5 1 -0.000297483 0.000003093 -0.000615046 6 1 0.000024143 0.000007498 0.012945828 7 8 0.012065006 -0.000013710 -0.016401928 ------------------------------------------------------------------- Cartesian Forces: Max 0.054380495 RMS 0.016788118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041731540 RMS 0.010226661 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00802 0.02214 0.02333 0.02670 0.03491 Eigenvalues --- 0.10435 0.11141 0.12934 0.23155 0.30252 Eigenvalues --- 0.42091 0.46314 0.46910 0.548241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.19741880D-03 EMin= 8.01571387D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04929258 RMS(Int)= 0.00478391 Iteration 2 RMS(Cart)= 0.00303063 RMS(Int)= 0.00048207 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00048205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048205 Iteration 1 RMS(Cart)= 0.00008907 RMS(Int)= 0.00011554 Iteration 2 RMS(Cart)= 0.00004194 RMS(Int)= 0.00012914 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00014334 Iteration 4 RMS(Cart)= 0.00000930 RMS(Int)= 0.00015126 Iteration 5 RMS(Cart)= 0.00000438 RMS(Int)= 0.00015521 Iteration 6 RMS(Cart)= 0.00000206 RMS(Int)= 0.00015712 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00015803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29864 0.04173 0.00000 0.08772 0.08897 2.38760 R2 2.51734 0.01314 0.00000 0.00563 0.00563 2.52297 R3 2.08712 -0.00721 0.00000 -0.03466 -0.03420 2.05292 R4 4.49188 0.00562 0.00000 0.00000 -0.00001 4.49187 R5 2.78734 -0.01654 0.00000 -0.00958 -0.00872 2.77863 R6 1.90007 -0.00035 0.00000 -0.00089 -0.00089 1.89919 R7 1.90743 -0.00065 0.00000 -0.00075 -0.00075 1.90668 R8 5.11766 -0.00734 0.00000 -0.22280 -0.22258 4.89508 A1 2.04577 0.01069 0.00000 0.04660 0.04656 2.09233 A2 2.20124 -0.00409 0.00000 -0.09238 -0.09230 2.10894 A3 2.03618 -0.00660 0.00000 0.04578 0.04574 2.08192 A4 2.16030 -0.01279 0.00000 -0.05607 -0.05532 2.10498 A5 2.10487 0.00096 0.00000 -0.00161 -0.00161 2.10326 A6 2.09184 -0.00028 0.00000 0.00477 0.00477 2.09661 A7 2.08646 -0.00068 0.00000 -0.00316 -0.00316 2.08330 A8 1.06397 0.00562 0.00000 0.09646 0.09749 1.16145 A9 0.85769 0.01126 0.00000 0.05199 0.05012 0.90781 D1 3.13991 0.00001 0.00000 -0.00335 -0.00330 3.13661 D2 -0.00138 0.00001 0.00000 -0.00340 -0.00334 -0.00471 D3 3.13807 0.00000 0.00000 -0.00078 -0.00077 3.13730 D4 0.00199 -0.00000 0.00000 -0.00024 -0.00024 0.00175 D5 -0.00380 0.00000 0.00000 -0.00075 -0.00076 -0.00456 D6 -3.13988 -0.00000 0.00000 -0.00022 -0.00023 -3.14011 D7 0.00071 -0.00000 0.00000 0.00178 0.00180 0.00251 D8 -3.14057 -0.00001 0.00000 0.00173 0.00176 -3.13881 D9 0.00060 -0.00001 0.00000 0.00151 0.00155 0.00215 D10 -0.00063 -0.00001 0.00000 -0.00161 -0.00172 -0.00235 Item Value Threshold Converged? Maximum Force 0.039642 0.000450 NO RMS Force 0.010310 0.000300 NO Maximum Displacement 0.140915 0.001800 NO RMS Displacement 0.051377 0.001200 NO Predicted change in Energy=-4.435412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346468 -0.000386 -0.137694 2 8 0 -0.663436 -0.002539 1.085365 3 7 0 0.940988 0.001690 -0.491169 4 1 0 1.203739 -0.000303 -1.461217 5 1 0 1.660388 0.000013 0.216281 6 1 0 -1.109765 0.000059 -0.910709 7 8 0 -2.076304 0.001465 1.492577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.263466 0.000000 3 N 1.335101 2.249367 0.000000 4 H 2.038347 3.157757 1.005005 0.000000 5 H 2.037835 2.481022 1.008972 1.738542 0.000000 6 H 1.086358 2.045368 2.093228 2.378100 2.990628 7 O 2.376998 1.470386 3.610997 4.414022 3.948645 6 7 6 H 0.000000 7 O 2.590364 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 60.2412011 4.3992188 4.0998321 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.5018571112 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.99D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001303 -0.000350 0.007599 Rot= 0.999963 -0.000171 0.008621 0.000256 Ang= -0.99 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.048104476 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012558073 -0.000038083 0.016498794 2 8 -0.000663265 0.000123183 -0.003151312 3 7 0.000011731 -0.000035185 0.000065085 4 1 0.000030368 -0.000013774 -0.000063401 5 1 -0.000002438 0.000004597 -0.000065533 6 1 -0.001803922 0.000056595 0.001173948 7 8 0.014985598 -0.000097333 -0.014457580 ------------------------------------------------------------------- Cartesian Forces: Max 0.016498794 RMS 0.006468063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010790168 RMS 0.002931113 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.03D-03 DEPred=-4.44D-03 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.8891D+00 8.8314D-01 Trust test= 9.10D-01 RLast= 2.94D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00800 0.02215 0.02322 0.02780 0.03509 Eigenvalues --- 0.10415 0.11085 0.12875 0.23005 0.30584 Eigenvalues --- 0.43352 0.46341 0.46912 0.554241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09423992D-04 EMin= 8.00378015D-03 Quartic linear search produced a step of 0.02443. Iteration 1 RMS(Cart)= 0.00858936 RMS(Int)= 0.00006756 Iteration 2 RMS(Cart)= 0.00004793 RMS(Int)= 0.00003402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003402 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38760 -0.00604 0.00217 -0.00592 -0.00370 2.38390 R2 2.52297 0.00006 0.00014 -0.00131 -0.00117 2.52180 R3 2.05292 0.00191 -0.00084 0.00196 0.00117 2.05409 R4 4.49187 -0.01079 -0.00000 0.00000 0.00000 4.49188 R5 2.77863 -0.00469 -0.00021 0.00747 0.00726 2.78589 R6 1.89919 0.00007 -0.00002 0.00018 0.00016 1.89934 R7 1.90668 -0.00005 -0.00002 -0.00009 -0.00011 1.90657 R8 4.89508 -0.00562 -0.00544 -0.03836 -0.04384 4.85124 A1 2.09233 -0.00126 0.00114 0.00715 0.00826 2.10059 A2 2.10894 0.00270 -0.00225 -0.01860 -0.02080 2.08814 A3 2.08192 -0.00145 0.00112 0.01145 0.01254 2.09445 A4 2.10498 -0.00119 -0.00135 -0.00128 -0.00261 2.10237 A5 2.10326 -0.00001 -0.00004 -0.00049 -0.00053 2.10272 A6 2.09661 0.00005 0.00012 0.00055 0.00066 2.09728 A7 2.08330 -0.00004 -0.00008 -0.00005 -0.00013 2.08317 A8 1.16145 -0.00279 0.00238 0.01695 0.01936 1.18081 A9 0.90781 0.00128 0.00122 0.00296 0.00406 0.91186 D1 3.13661 0.00006 -0.00008 0.00597 0.00588 -3.14070 D2 -0.00471 0.00005 -0.00008 0.00670 0.00659 0.00188 D3 3.13730 -0.00002 -0.00002 0.00076 0.00074 3.13804 D4 0.00175 -0.00001 -0.00001 0.00120 0.00120 0.00295 D5 -0.00456 -0.00001 -0.00002 0.00004 0.00002 -0.00454 D6 -3.14011 0.00000 -0.00001 0.00048 0.00048 -3.13963 D7 0.00251 -0.00003 0.00004 -0.00356 -0.00352 -0.00101 D8 -3.13881 -0.00003 0.00004 -0.00283 -0.00280 3.14157 D9 0.00215 -0.00003 0.00004 -0.00302 -0.00303 -0.00087 D10 -0.00235 0.00003 -0.00004 0.00332 0.00330 0.00095 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.027761 0.001800 NO RMS Displacement 0.008576 0.001200 NO Predicted change in Energy=-5.065980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341215 0.000627 -0.134697 2 8 0 -0.663831 0.000583 1.084858 3 7 0 0.944497 0.001448 -0.492163 4 1 0 1.203615 -0.001590 -1.463272 5 1 0 1.666601 -0.000535 0.212441 6 1 0 -1.117046 0.000924 -0.896019 7 8 0 -2.083478 -0.001455 1.482287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.261506 0.000000 3 N 1.334480 2.252491 0.000000 4 H 2.037552 3.159166 1.005089 0.000000 5 H 2.037604 2.488378 1.008913 1.738497 0.000000 6 H 1.086980 2.032063 2.100728 2.388986 2.996227 7 O 2.376999 1.474230 3.614844 4.413763 3.959243 6 7 6 H 0.000000 7 O 2.567165 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 60.4716729 4.3912461 4.0939586 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.4650129217 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.06D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.002085 0.000642 -0.001256 Rot= 0.999999 0.000479 0.001445 -0.000620 Ang= 0.19 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.048156664 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015601319 0.000043336 0.015041813 2 8 -0.000025529 -0.000065889 -0.000262324 3 7 -0.000147240 -0.000010351 0.000110684 4 1 -0.000018873 0.000015406 -0.000016367 5 1 0.000003133 0.000001773 0.000015575 6 1 -0.000168034 -0.000042774 -0.000204794 7 8 0.015957862 0.000058499 -0.014684587 ------------------------------------------------------------------- Cartesian Forces: Max 0.015957862 RMS 0.006690911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011532467 RMS 0.003051660 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 14 out of 21 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 DE= -5.22D-05 DEPred=-5.07D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 1.8891D+00 1.6886D-01 Trust test= 1.03D+00 RLast= 5.63D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Eigenvalues --- 0.00806 0.02211 0.02321 0.02760 0.03512 Eigenvalues --- 0.10327 0.11026 0.12852 0.23090 0.30420 Eigenvalues --- 0.43335 0.46333 0.46911 0.550861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.30343450D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93723 0.06277 Iteration 1 RMS(Cart)= 0.00124337 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38390 -0.00430 0.00023 -0.00059 -0.00036 2.38354 R2 2.52180 -0.00019 0.00007 -0.00033 -0.00026 2.52154 R3 2.05409 0.00099 -0.00007 0.00093 0.00086 2.05495 R4 4.49188 -0.01153 -0.00000 0.00000 -0.00000 4.49188 R5 2.78589 -0.00533 -0.00046 -0.00055 -0.00100 2.78489 R6 1.89934 0.00001 -0.00001 0.00003 0.00002 1.89937 R7 1.90657 0.00001 0.00001 0.00001 0.00002 1.90659 R8 4.85124 -0.00466 0.00275 -0.00063 0.00213 4.85337 A1 2.10059 -0.00216 -0.00052 0.00015 -0.00036 2.10023 A2 2.08814 0.00419 0.00131 -0.00092 0.00038 2.08852 A3 2.09445 -0.00203 -0.00079 0.00077 -0.00001 2.09444 A4 2.10237 -0.00248 0.00016 0.00077 0.00093 2.10330 A5 2.10272 -0.00002 0.00003 -0.00013 -0.00010 2.10263 A6 2.09728 0.00000 -0.00004 -0.00002 -0.00006 2.09722 A7 2.08317 0.00002 0.00001 0.00016 0.00017 2.08333 A8 1.18081 -0.00358 -0.00122 0.00025 -0.00096 1.17985 A9 0.91186 0.00188 -0.00025 -0.00010 -0.00035 0.91151 D1 -3.14070 -0.00003 -0.00037 -0.00264 -0.00301 3.13948 D2 0.00188 -0.00003 -0.00041 -0.00348 -0.00389 -0.00201 D3 3.13804 0.00001 -0.00005 0.00083 0.00079 3.13883 D4 0.00295 -0.00001 -0.00008 -0.00150 -0.00157 0.00138 D5 -0.00454 0.00002 -0.00000 0.00167 0.00167 -0.00287 D6 -3.13963 0.00000 -0.00003 -0.00066 -0.00069 -3.14032 D7 -0.00101 0.00002 0.00022 0.00186 0.00208 0.00107 D8 3.14157 0.00001 0.00018 0.00103 0.00120 -3.14041 D9 -0.00087 0.00002 0.00019 0.00162 0.00181 0.00094 D10 0.00095 -0.00002 -0.00021 -0.00175 -0.00196 -0.00101 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003436 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-5.066184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341346 0.000021 -0.134990 2 8 0 -0.663894 -0.001132 1.084387 3 7 0 0.944358 0.001097 -0.491974 4 1 0 1.203720 -0.000377 -1.463034 5 1 0 1.666186 -0.000209 0.212931 6 1 0 -1.117227 0.000237 -0.896908 7 8 0 -2.082656 0.000363 1.483022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.261316 0.000000 3 N 1.334344 2.251975 0.000000 4 H 2.037383 3.158692 1.005101 0.000000 5 H 2.037457 2.487711 1.008924 1.738601 0.000000 6 H 1.087433 2.032496 2.100977 2.388994 2.996519 7 O 2.376999 1.473702 3.614336 4.413560 3.958149 6 7 6 H 0.000000 7 O 2.568291 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 60.4984721 4.3923727 4.0950609 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.4806498277 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.05D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000066 -0.000598 -0.000087 Rot= 1.000000 -0.000249 -0.000096 0.000408 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.048157050 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015882585 -0.000030924 0.014701700 2 8 0.000038867 0.000051596 -0.000020368 3 7 0.000004802 -0.000015378 -0.000000535 4 1 0.000000097 -0.000003058 0.000003133 5 1 0.000001973 0.000003947 -0.000000045 6 1 0.000030300 0.000028943 0.000016200 7 8 0.015806544 -0.000035126 -0.014700085 ------------------------------------------------------------------- Cartesian Forces: Max 0.015882585 RMS 0.006670278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011438345 RMS 0.003025670 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 14 out of 21 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= -3.86D-07 DEPred=-5.07D-07 R= 7.62D-01 Trust test= 7.62D-01 RLast= 7.22D-03 DXMaxT set to 1.12D+00 ITU= 0 1 1 0 Eigenvalues --- 0.01064 0.02215 0.02348 0.02674 0.03515 Eigenvalues --- 0.10407 0.11079 0.12878 0.23066 0.30562 Eigenvalues --- 0.43029 0.46289 0.46916 0.529321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.02848141D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.47749 0.49571 0.02680 Iteration 1 RMS(Cart)= 0.00056347 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38354 -0.00409 0.00029 -0.00034 -0.00005 2.38349 R2 2.52154 0.00001 0.00017 -0.00016 0.00000 2.52155 R3 2.05495 0.00073 -0.00048 0.00043 -0.00005 2.05490 R4 4.49188 -0.01144 0.00000 0.00000 -0.00000 4.49188 R5 2.78489 -0.00526 0.00033 -0.00035 -0.00002 2.78487 R6 1.89937 -0.00000 -0.00002 0.00001 -0.00000 1.89936 R7 1.90659 0.00000 -0.00001 0.00001 0.00000 1.90659 R8 4.85337 -0.00470 0.00006 0.00018 0.00024 4.85361 A1 2.10023 -0.00211 -0.00003 -0.00003 -0.00006 2.10016 A2 2.08852 0.00422 0.00036 -0.00024 0.00012 2.08864 A3 2.09444 -0.00210 -0.00033 0.00027 -0.00005 2.09439 A4 2.10330 -0.00260 -0.00042 0.00046 0.00005 2.10335 A5 2.10263 0.00000 0.00007 -0.00006 0.00001 2.10263 A6 2.09722 0.00000 0.00001 -0.00002 -0.00000 2.09721 A7 2.08333 -0.00000 -0.00008 0.00008 -0.00000 2.08333 A8 1.17985 -0.00351 -0.00002 -0.00009 -0.00011 1.17974 A9 0.91151 0.00189 0.00007 -0.00013 -0.00005 0.91146 D1 3.13948 0.00002 0.00141 0.00029 0.00170 3.14118 D2 -0.00201 0.00002 0.00186 0.00025 0.00210 0.00009 D3 3.13883 -0.00000 -0.00043 0.00026 -0.00017 3.13866 D4 0.00138 -0.00000 0.00079 -0.00014 0.00064 0.00202 D5 -0.00287 -0.00000 -0.00087 0.00030 -0.00057 -0.00344 D6 -3.14032 -0.00000 0.00035 -0.00010 0.00024 -3.14008 D7 0.00107 -0.00001 -0.00099 -0.00013 -0.00112 -0.00005 D8 -3.14041 -0.00001 -0.00055 -0.00017 -0.00073 -3.14114 D9 0.00094 -0.00001 -0.00086 -0.00011 -0.00098 -0.00004 D10 -0.00101 0.00001 0.00093 0.00012 0.00106 0.00005 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001810 0.001800 NO RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-1.014959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341384 0.000338 -0.135016 2 8 0 -0.663881 -0.000190 1.084348 3 7 0 0.944331 0.001177 -0.491965 4 1 0 1.203725 -0.000941 -1.463013 5 1 0 1.666136 -0.000371 0.212965 6 1 0 -1.117184 0.000583 -0.896979 7 8 0 -2.082601 -0.000595 1.483094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.261291 0.000000 3 N 1.334344 2.251913 0.000000 4 H 2.037385 3.158640 1.005099 0.000000 5 H 2.037456 2.487627 1.008926 1.738599 0.000000 6 H 1.087407 2.032521 2.100924 2.388936 2.996473 7 O 2.376998 1.473691 3.614302 4.413557 3.958063 6 7 6 H 0.000000 7 O 2.568420 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 60.4998889 4.3924632 4.0951447 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.4817860168 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.05D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000010 0.000268 -0.000010 Rot= 1.000000 0.000141 -0.000010 -0.000210 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.048157139 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015850781 0.000005504 0.014691079 2 8 0.000023856 -0.000010577 0.000004328 3 7 0.000012687 -0.000010638 -0.000005637 4 1 0.000000684 0.000006673 0.000001585 5 1 0.000000268 0.000002438 -0.000001285 6 1 0.000011763 -0.000008461 0.000011081 7 8 0.015801523 0.000015061 -0.014701152 ------------------------------------------------------------------- Cartesian Forces: Max 0.015850781 RMS 0.006665079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011427816 RMS 0.003022882 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 14 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.86D-08 DEPred=-1.01D-07 R= 8.73D-01 Trust test= 8.73D-01 RLast= 3.48D-03 DXMaxT set to 1.12D+00 ITU= 0 0 1 1 0 Eigenvalues --- 0.01309 0.02167 0.02363 0.02779 0.03522 Eigenvalues --- 0.10394 0.11020 0.12837 0.22977 0.30704 Eigenvalues --- 0.42383 0.46294 0.46913 0.537261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.53693648D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70633 0.25569 0.03794 0.00005 Iteration 1 RMS(Cart)= 0.00014347 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38349 -0.00407 0.00003 -0.00004 -0.00001 2.38349 R2 2.52155 0.00001 0.00001 0.00001 0.00002 2.52157 R3 2.05490 0.00075 -0.00002 -0.00002 -0.00004 2.05486 R4 4.49188 -0.01143 0.00000 0.00000 -0.00000 4.49187 R5 2.78487 -0.00526 0.00004 0.00011 0.00016 2.78503 R6 1.89936 -0.00000 0.00000 -0.00000 -0.00000 1.89936 R7 1.90659 -0.00000 -0.00000 0.00000 -0.00000 1.90659 R8 4.85361 -0.00471 -0.00015 -0.00001 -0.00015 4.85346 A1 2.10016 -0.00210 0.00003 -0.00003 0.00001 2.10017 A2 2.08864 0.00421 -0.00005 0.00006 0.00000 2.08864 A3 2.09439 -0.00210 0.00002 -0.00003 -0.00001 2.09437 A4 2.10335 -0.00260 -0.00005 -0.00006 -0.00011 2.10324 A5 2.10263 0.00000 0.00000 0.00001 0.00001 2.10264 A6 2.09721 0.00000 0.00000 0.00000 0.00001 2.09722 A7 2.08333 -0.00000 -0.00001 -0.00001 -0.00001 2.08331 A8 1.17974 -0.00351 0.00007 -0.00000 0.00007 1.17981 A9 0.91146 0.00190 0.00003 0.00001 0.00003 0.91149 D1 3.14118 -0.00000 -0.00039 0.00006 -0.00033 3.14085 D2 0.00009 -0.00001 -0.00047 0.00003 -0.00045 -0.00035 D3 3.13866 0.00000 0.00002 0.00015 0.00017 3.13883 D4 0.00202 -0.00000 -0.00013 -0.00012 -0.00025 0.00177 D5 -0.00344 0.00001 0.00010 0.00018 0.00028 -0.00316 D6 -3.14008 -0.00000 -0.00005 -0.00009 -0.00013 -3.14021 D7 -0.00005 0.00000 0.00025 -0.00001 0.00024 0.00019 D8 -3.14114 0.00000 0.00017 -0.00004 0.00012 -3.14102 D9 -0.00004 0.00000 0.00022 -0.00001 0.00021 0.00016 D10 0.00005 -0.00000 -0.00024 0.00001 -0.00022 -0.00018 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.444364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2613 -DE/DX = -0.0041 ! ! R2 R(1,3) 1.3343 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0007 ! ! R4 R(1,7) 2.377 -DE/DX = -0.0114 ! ! R5 R(2,7) 1.4737 -DE/DX = -0.0053 ! ! R6 R(3,4) 1.0051 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0089 -DE/DX = 0.0 ! ! R8 R(6,7) 2.5684 -DE/DX = -0.0047 ! ! A1 A(2,1,3) 120.3305 -DE/DX = -0.0021 ! ! A2 A(2,1,6) 119.6701 -DE/DX = 0.0042 ! ! A3 A(3,1,6) 119.9995 -DE/DX = -0.0021 ! ! A4 A(1,2,7) 120.5129 -DE/DX = -0.0026 ! ! A5 A(1,3,4) 120.472 -DE/DX = 0.0 ! ! A6 A(1,3,5) 120.1615 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.3659 -DE/DX = 0.0 ! ! A8 A(1,6,7) 67.5943 -DE/DX = -0.0035 ! ! A9 A(2,7,6) 52.2227 -DE/DX = 0.0019 ! ! D1 D(3,1,2,7) 179.9764 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0054 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 179.832 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.116 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -0.1971 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -179.9131 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0029 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -179.974 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) -0.0025 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) 0.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02035463 RMS(Int)= 0.03609012 Iteration 2 RMS(Cart)= 0.00648038 RMS(Int)= 0.03493980 Iteration 3 RMS(Cart)= 0.00008764 RMS(Int)= 0.03493966 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.03493966 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.03493966 Iteration 1 RMS(Cart)= 0.01260375 RMS(Int)= 0.01646489 Iteration 2 RMS(Cart)= 0.00592269 RMS(Int)= 0.01840223 Iteration 3 RMS(Cart)= 0.00278869 RMS(Int)= 0.02042951 Iteration 4 RMS(Cart)= 0.00131432 RMS(Int)= 0.02156192 Iteration 5 RMS(Cart)= 0.00061973 RMS(Int)= 0.02212835 Iteration 6 RMS(Cart)= 0.00029228 RMS(Int)= 0.02240207 Iteration 7 RMS(Cart)= 0.00013786 RMS(Int)= 0.02253258 Iteration 8 RMS(Cart)= 0.00006503 RMS(Int)= 0.02259445 Iteration 9 RMS(Cart)= 0.00003067 RMS(Int)= 0.02262370 Iteration 10 RMS(Cart)= 0.00001447 RMS(Int)= 0.02263751 Iteration 11 RMS(Cart)= 0.00000683 RMS(Int)= 0.02264403 Iteration 12 RMS(Cart)= 0.00000322 RMS(Int)= 0.02264710 Iteration 13 RMS(Cart)= 0.00000152 RMS(Int)= 0.02264856 Iteration 14 RMS(Cart)= 0.00000072 RMS(Int)= 0.02264924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373610 0.000239 -0.114463 2 8 0 -0.628671 -0.000392 1.070627 3 7 0 0.912838 0.001095 -0.468803 4 1 0 1.174213 -0.000769 -1.439320 5 1 0 1.633215 -0.000331 0.237587 6 1 0 -1.118043 0.000510 -0.923329 7 8 0 -1.990799 -0.000353 1.431136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212227 0.000000 3 N 1.334356 2.178554 0.000000 4 H 2.037401 3.090343 1.005098 0.000000 5 H 2.037470 2.410411 1.008926 1.738592 0.000000 6 H 1.099293 2.053130 2.081123 2.349614 2.986159 7 O 2.237002 1.409028 3.469997 4.272799 3.815499 6 7 6 H 0.000000 7 O 2.511017 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 59.3027282 4.7747058 4.4189210 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9661961388 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.028207 -0.000083 -0.016870 Rot= 0.999998 -0.000028 -0.002164 0.000048 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.046636830 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016382773 0.000028629 -0.053462083 2 8 -0.012966294 -0.000030529 0.048271745 3 7 0.010323765 0.000004960 -0.010329974 4 1 0.000811319 0.000002849 0.000629988 5 1 -0.000228022 0.000000228 -0.000674692 6 1 -0.000727313 -0.000005428 0.012077761 7 8 -0.013596229 -0.000000709 0.003487255 ------------------------------------------------------------------- Cartesian Forces: Max 0.053462083 RMS 0.017159126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042298664 RMS 0.010466733 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01302 0.02166 0.02364 0.02785 0.03511 Eigenvalues --- 0.10403 0.11026 0.12833 0.22948 0.30490 Eigenvalues --- 0.42450 0.46295 0.46913 0.537891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.78693304D-03 EMin= 1.30183829D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05433422 RMS(Int)= 0.00963468 Iteration 2 RMS(Cart)= 0.00623605 RMS(Int)= 0.00081488 Iteration 3 RMS(Cart)= 0.00002257 RMS(Int)= 0.00081439 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00081439 Iteration 1 RMS(Cart)= 0.00013674 RMS(Int)= 0.00017915 Iteration 2 RMS(Cart)= 0.00006417 RMS(Int)= 0.00020022 Iteration 3 RMS(Cart)= 0.00003011 RMS(Int)= 0.00022215 Iteration 4 RMS(Cart)= 0.00001413 RMS(Int)= 0.00023432 Iteration 5 RMS(Cart)= 0.00000663 RMS(Int)= 0.00024038 Iteration 6 RMS(Cart)= 0.00000311 RMS(Int)= 0.00024329 Iteration 7 RMS(Cart)= 0.00000146 RMS(Int)= 0.00024467 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.00024532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29078 0.04230 0.00000 0.07734 0.07953 2.37030 R2 2.52157 0.01327 0.00000 0.00604 0.00604 2.52761 R3 2.07736 -0.00731 0.00000 -0.02601 -0.02516 2.05221 R4 4.22732 0.01929 0.00000 0.00000 -0.00001 4.22731 R5 2.66268 -0.00180 0.00000 0.03815 0.03954 2.70221 R6 1.89936 -0.00040 0.00000 -0.00041 -0.00041 1.89895 R7 1.90659 -0.00063 0.00000 -0.00086 -0.00086 1.90574 R8 4.74514 -0.00207 0.00000 -0.25009 -0.25006 4.49508 A1 2.05156 0.01259 0.00000 0.05395 0.05383 2.10539 A2 2.18566 -0.00845 0.00000 -0.09290 -0.09267 2.09299 A3 2.04596 -0.00414 0.00000 0.03895 0.03883 2.08480 A4 2.04152 -0.01100 0.00000 -0.07575 -0.07400 1.96753 A5 2.10264 0.00100 0.00000 -0.00159 -0.00171 2.10093 A6 2.09722 -0.00019 0.00000 0.00567 0.00555 2.10277 A7 2.08331 -0.00080 0.00000 -0.00419 -0.00432 2.07900 A8 1.09892 0.01012 0.00000 0.10802 0.10911 1.20803 A9 0.95708 0.00933 0.00000 0.06062 0.05755 1.01463 D1 3.14084 -0.00000 0.00000 -0.00702 -0.00688 3.13397 D2 -0.00036 -0.00000 0.00000 -0.00457 -0.00450 -0.00486 D3 3.13881 0.00000 0.00000 -0.01804 -0.01797 3.12084 D4 0.00176 0.00000 0.00000 0.01129 0.01135 0.01310 D5 -0.00314 0.00000 0.00000 -0.02031 -0.02037 -0.02351 D6 -3.14019 -0.00000 0.00000 0.00901 0.00895 -3.13124 D7 0.00020 0.00000 0.00000 0.00258 0.00268 0.00288 D8 -3.14100 -0.00000 0.00000 0.00501 0.00503 -3.13598 D9 0.00016 -0.00000 0.00000 0.00201 0.00211 0.00226 D10 -0.00017 -0.00000 0.00000 -0.00222 -0.00240 -0.00258 Item Value Threshold Converged? Maximum Force 0.035576 0.000450 NO RMS Force 0.009310 0.000300 NO Maximum Displacement 0.154271 0.001800 NO RMS Displacement 0.059044 0.001200 NO Predicted change in Energy=-4.315573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344827 0.001095 -0.093371 2 8 0 -0.640555 -0.003132 1.125572 3 7 0 0.934316 0.008342 -0.484262 4 1 0 1.167022 -0.006283 -1.461720 5 1 0 1.677540 -0.000890 0.197317 6 1 0 -1.131827 0.001477 -0.841692 7 8 0 -2.052527 -0.000609 1.351591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.254310 0.000000 3 N 1.337555 2.252091 0.000000 4 H 2.039147 3.156172 1.004883 0.000000 5 H 2.043151 2.497043 1.008472 1.735817 0.000000 6 H 1.085981 2.027682 2.096843 2.381009 2.995344 7 O 2.236998 1.429950 3.505948 4.275541 3.904580 6 7 6 H 0.000000 7 O 2.378694 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 56.1062403 4.6662754 4.3080284 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.3599655535 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.67D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.002633 0.003489 0.009385 Rot= 0.999945 -0.000805 0.010430 -0.000332 Ang= -1.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.050364666 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006773632 -0.000028885 0.000480076 2 8 0.000038340 0.000086416 -0.007399637 3 7 -0.000419793 -0.000073184 0.000510204 4 1 -0.000014129 0.000017487 -0.000064207 5 1 0.000191548 0.000019022 0.000019010 6 1 -0.001307323 0.000025888 0.002061205 7 8 -0.005262274 -0.000046744 0.004393349 ------------------------------------------------------------------- Cartesian Forces: Max 0.007399637 RMS 0.002710776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004304892 RMS 0.001556767 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 15 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.73D-03 DEPred=-4.32D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.8891D+00 9.7617D-01 Trust test= 8.64D-01 RLast= 3.25D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01308 0.02174 0.02356 0.02893 0.03532 Eigenvalues --- 0.10425 0.10994 0.12776 0.22711 0.30627 Eigenvalues --- 0.44768 0.46428 0.46918 0.564521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.61237044D-04 EMin= 1.30762859D-02 Quartic linear search produced a step of -0.02217. Iteration 1 RMS(Cart)= 0.00726466 RMS(Int)= 0.00004672 Iteration 2 RMS(Cart)= 0.00003763 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001303 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37030 -0.00430 -0.00176 -0.00814 -0.00993 2.36037 R2 2.52761 -0.00037 -0.00013 -0.00096 -0.00109 2.52652 R3 2.05221 0.00033 0.00056 -0.00131 -0.00075 2.05146 R4 4.22731 0.00330 0.00000 0.00000 0.00001 4.22732 R5 2.70221 0.00226 -0.00088 0.00495 0.00403 2.70624 R6 1.89895 0.00006 0.00001 0.00011 0.00012 1.89907 R7 1.90574 0.00015 0.00002 0.00027 0.00028 1.90602 R8 4.49508 0.00009 0.00554 -0.04493 -0.03941 4.45567 A1 2.10539 0.00095 -0.00119 0.00835 0.00715 2.11254 A2 2.09299 -0.00256 0.00205 -0.02235 -0.02027 2.07273 A3 2.08480 0.00162 -0.00086 0.01399 0.01312 2.09792 A4 1.96753 0.00347 0.00164 0.00167 0.00328 1.97081 A5 2.10093 -0.00011 0.00004 -0.00091 -0.00087 2.10006 A6 2.10277 0.00016 -0.00012 0.00137 0.00125 2.10401 A7 2.07900 -0.00006 0.00010 -0.00032 -0.00023 2.07877 A8 1.20803 0.00156 -0.00242 0.01970 0.01727 1.22530 A9 1.01463 -0.00246 -0.00128 0.00099 -0.00028 1.01435 D1 3.13397 0.00003 0.00015 0.00250 0.00264 3.13661 D2 -0.00486 0.00003 0.00010 0.00241 0.00250 -0.00235 D3 3.12084 0.00002 0.00040 0.00317 0.00356 3.12440 D4 0.01310 -0.00001 -0.00025 -0.00144 -0.00169 0.01141 D5 -0.02351 0.00001 0.00045 0.00319 0.00365 -0.01986 D6 -3.13124 -0.00002 -0.00020 -0.00141 -0.00161 -3.13285 D7 0.00288 -0.00002 -0.00006 -0.00142 -0.00148 0.00140 D8 -3.13598 -0.00002 -0.00011 -0.00149 -0.00161 -3.13758 D9 0.00226 -0.00001 -0.00005 -0.00108 -0.00114 0.00112 D10 -0.00258 0.00002 0.00005 0.00125 0.00132 -0.00126 Item Value Threshold Converged? Maximum Force 0.005378 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.026190 0.001800 NO RMS Displacement 0.007256 0.001200 NO Predicted change in Energy=-8.577048D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340807 0.001182 -0.091520 2 8 0 -0.641913 -0.001834 1.120696 3 7 0 0.937124 0.006956 -0.484414 4 1 0 1.167288 -0.005573 -1.462567 5 1 0 1.682450 -0.000934 0.195105 6 1 0 -1.138516 0.001536 -0.827833 7 8 0 -2.056483 -0.001334 1.343968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.249056 0.000000 3 N 1.336976 2.251624 0.000000 4 H 2.038177 3.153802 1.004945 0.000000 5 H 2.043460 2.501876 1.008623 1.735883 0.000000 6 H 1.085586 2.010819 2.103864 2.391583 3.000710 7 O 2.237002 1.432082 3.507810 4.274267 3.911459 6 7 6 H 0.000000 7 O 2.357837 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 56.6018083 4.6629988 4.3081118 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.4382676668 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.68D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001819 -0.000528 -0.002622 Rot= 0.999999 0.000337 0.001129 -0.000136 Ang= 0.14 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.050449345 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004813965 0.000026009 -0.003972484 2 8 0.000144396 0.000014976 0.000029919 3 7 -0.000147664 -0.000060283 0.000267960 4 1 -0.000042334 0.000023420 -0.000009020 5 1 -0.000008600 0.000013730 -0.000000727 6 1 -0.000210640 -0.000001772 -0.000093911 7 8 -0.004549121 -0.000016080 0.003778263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004813965 RMS 0.001878458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003114935 RMS 0.000827693 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 15 out of 21 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= -8.47D-05 DEPred=-8.58D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 1.8891D+00 1.5496D-01 Trust test= 9.87D-01 RLast= 5.17D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01309 0.02163 0.02355 0.02946 0.03533 Eigenvalues --- 0.10386 0.11011 0.12808 0.23206 0.30684 Eigenvalues --- 0.45075 0.46483 0.46921 0.550681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.92668530D-07 EMin= 1.30877676D-02 Quartic linear search produced a step of 0.00425. Iteration 1 RMS(Cart)= 0.00055720 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36037 0.00101 -0.00004 0.00017 0.00012 2.36050 R2 2.52652 -0.00027 -0.00000 -0.00062 -0.00062 2.52590 R3 2.05146 0.00010 -0.00000 0.00066 0.00066 2.05212 R4 4.22732 0.00311 0.00000 0.00000 -0.00000 4.22732 R5 2.70624 0.00143 0.00002 0.00021 0.00023 2.70647 R6 1.89907 -0.00000 0.00000 0.00002 0.00002 1.89909 R7 1.90602 -0.00001 0.00000 -0.00002 -0.00002 1.90600 R8 4.45567 0.00131 -0.00017 -0.00057 -0.00074 4.45492 A1 2.11254 0.00038 0.00003 -0.00087 -0.00084 2.11170 A2 2.07273 -0.00117 -0.00009 -0.00028 -0.00037 2.07236 A3 2.09792 0.00079 0.00006 0.00116 0.00121 2.09913 A4 1.97081 0.00077 0.00001 -0.00023 -0.00021 1.97059 A5 2.10006 -0.00005 -0.00000 -0.00013 -0.00014 2.09992 A6 2.10401 0.00002 0.00001 -0.00010 -0.00009 2.10392 A7 2.07877 0.00003 -0.00000 0.00027 0.00027 2.07904 A8 1.22530 0.00095 0.00007 0.00021 0.00028 1.22558 A9 1.01435 -0.00056 -0.00000 0.00030 0.00030 1.01465 D1 3.13661 0.00001 0.00001 0.00047 0.00048 3.13708 D2 -0.00235 0.00001 0.00001 0.00036 0.00037 -0.00198 D3 3.12440 0.00002 0.00002 0.00099 0.00101 3.12541 D4 0.01141 -0.00001 -0.00001 -0.00057 -0.00058 0.01083 D5 -0.01986 0.00002 0.00002 0.00109 0.00111 -0.01875 D6 -3.13285 -0.00001 -0.00001 -0.00047 -0.00048 -3.13333 D7 0.00140 -0.00000 -0.00001 -0.00022 -0.00022 0.00118 D8 -3.13758 -0.00001 -0.00001 -0.00032 -0.00032 -3.13791 D9 0.00112 -0.00000 -0.00000 -0.00017 -0.00018 0.00094 D10 -0.00126 0.00000 0.00001 0.00019 0.00020 -0.00106 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-3.852132D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2491 -DE/DX = 0.001 ! ! R2 R(1,3) 1.337 -DE/DX = -0.0003 ! ! R3 R(1,6) 1.0856 -DE/DX = 0.0001 ! ! R4 R(1,7) 2.237 -DE/DX = 0.0031 ! ! R5 R(2,7) 1.4321 -DE/DX = 0.0014 ! ! R6 R(3,4) 1.0049 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0086 -DE/DX = 0.0 ! ! R8 R(6,7) 2.3578 -DE/DX = 0.0013 ! ! A1 A(2,1,3) 121.0396 -DE/DX = 0.0004 ! ! A2 A(2,1,6) 118.7585 -DE/DX = -0.0012 ! ! A3 A(3,1,6) 120.2017 -DE/DX = 0.0008 ! ! A4 A(1,2,7) 112.9189 -DE/DX = 0.0008 ! ! A5 A(1,3,4) 120.3244 -DE/DX = -0.0001 ! ! A6 A(1,3,5) 120.551 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.1047 -DE/DX = 0.0 ! ! A8 A(1,6,7) 70.2045 -DE/DX = 0.001 ! ! A9 A(2,7,6) 58.118 -DE/DX = -0.0006 ! ! D1 D(3,1,2,7) 179.7143 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.1348 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 179.0151 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.6539 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -1.1379 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -179.4991 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0802 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -179.7703 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.0641 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) -0.0722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02009975 RMS(Int)= 0.03605484 Iteration 2 RMS(Cart)= 0.00640264 RMS(Int)= 0.03490490 Iteration 3 RMS(Cart)= 0.00008975 RMS(Int)= 0.03490474 Iteration 4 RMS(Cart)= 0.00000233 RMS(Int)= 0.03490474 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.03490474 Iteration 1 RMS(Cart)= 0.01242527 RMS(Int)= 0.01642043 Iteration 2 RMS(Cart)= 0.00582860 RMS(Int)= 0.01835382 Iteration 3 RMS(Cart)= 0.00274037 RMS(Int)= 0.02037168 Iteration 4 RMS(Cart)= 0.00128981 RMS(Int)= 0.02149687 Iteration 5 RMS(Cart)= 0.00060738 RMS(Int)= 0.02205886 Iteration 6 RMS(Cart)= 0.00028609 RMS(Int)= 0.02233007 Iteration 7 RMS(Cart)= 0.00013477 RMS(Int)= 0.02245921 Iteration 8 RMS(Cart)= 0.00006349 RMS(Int)= 0.02252035 Iteration 9 RMS(Cart)= 0.00002991 RMS(Int)= 0.02254922 Iteration 10 RMS(Cart)= 0.00001409 RMS(Int)= 0.02256284 Iteration 11 RMS(Cart)= 0.00000664 RMS(Int)= 0.02256926 Iteration 12 RMS(Cart)= 0.00000313 RMS(Int)= 0.02257228 Iteration 13 RMS(Cart)= 0.00000147 RMS(Int)= 0.02257371 Iteration 14 RMS(Cart)= 0.00000069 RMS(Int)= 0.02257438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373201 0.001025 -0.072326 2 8 0 -0.606818 -0.001647 1.109100 3 7 0 0.905220 0.006532 -0.462502 4 1 0 1.137248 -0.005246 -1.440234 5 1 0 1.649076 -0.000936 0.218613 6 1 0 -1.138179 0.001521 -0.852951 7 8 0 -1.964203 -0.001249 1.293735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.204306 0.000000 3 N 1.336648 2.180885 0.000000 4 H 2.037809 3.088832 1.004956 0.000000 5 H 2.043099 2.425288 1.008611 1.736019 0.000000 6 H 1.092963 2.032732 2.080374 2.350004 2.986143 7 O 2.097002 1.369885 3.364226 4.134441 3.769837 6 7 6 H 0.000000 7 O 2.300126 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 55.4823860 5.0759737 4.6505324 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0008892531 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.42D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.028523 -0.000158 -0.015775 Rot= 0.999998 0.000058 -0.002014 -0.000011 Ang= 0.23 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.040410977 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043189851 0.000172798 -0.071999525 2 8 -0.001373099 -0.000162037 0.044767575 3 7 0.009986074 0.000026605 -0.010232849 4 1 0.000907757 0.000016974 0.000575066 5 1 -0.000072606 0.000002950 -0.000699775 6 1 -0.001497805 -0.000031131 0.010189503 7 8 -0.051140171 -0.000026159 0.027400005 ------------------------------------------------------------------- Cartesian Forces: Max 0.071999525 RMS 0.024624421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044978965 RMS 0.013425697 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01301 0.02162 0.02355 0.02950 0.03523 Eigenvalues --- 0.10396 0.11017 0.12803 0.23173 0.30519 Eigenvalues --- 0.45128 0.46493 0.46922 0.552051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.74342675D-03 EMin= 1.30050788D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05707107 RMS(Int)= 0.01101906 Iteration 2 RMS(Cart)= 0.00696671 RMS(Int)= 0.00118455 Iteration 3 RMS(Cart)= 0.00003184 RMS(Int)= 0.00118381 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00118381 Iteration 1 RMS(Cart)= 0.00018870 RMS(Int)= 0.00024995 Iteration 2 RMS(Cart)= 0.00008826 RMS(Int)= 0.00027933 Iteration 3 RMS(Cart)= 0.00004128 RMS(Int)= 0.00030981 Iteration 4 RMS(Cart)= 0.00001931 RMS(Int)= 0.00032667 Iteration 5 RMS(Cart)= 0.00000903 RMS(Int)= 0.00033502 Iteration 6 RMS(Cart)= 0.00000422 RMS(Int)= 0.00033903 Iteration 7 RMS(Cart)= 0.00000198 RMS(Int)= 0.00034092 Iteration 8 RMS(Cart)= 0.00000092 RMS(Int)= 0.00034181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27581 0.04498 0.00000 0.06033 0.06346 2.33927 R2 2.52590 0.01337 0.00000 0.00671 0.00671 2.53261 R3 2.06540 -0.00630 0.00000 -0.01405 -0.01277 2.05263 R4 3.96276 0.03896 0.00000 0.00000 -0.00001 3.96275 R5 2.58871 0.01651 0.00000 0.10131 0.10315 2.69186 R6 1.89909 -0.00035 0.00000 0.00006 0.00006 1.89915 R7 1.90600 -0.00053 0.00000 -0.00024 -0.00024 1.90575 R8 4.34661 0.00591 0.00000 -0.25407 -0.25426 4.09235 A1 2.06225 0.01524 0.00000 0.05137 0.05121 2.11346 A2 2.17109 -0.01447 0.00000 -0.07596 -0.07565 2.09544 A3 2.04984 -0.00077 0.00000 0.02459 0.02443 2.07427 A4 1.90121 -0.00730 0.00000 -0.09422 -0.09111 1.81010 A5 2.09992 0.00099 0.00000 -0.00121 -0.00126 2.09866 A6 2.10392 -0.00005 0.00000 0.00685 0.00680 2.11072 A7 2.07904 -0.00094 0.00000 -0.00610 -0.00615 2.07289 A8 1.14260 0.01658 0.00000 0.10899 0.10992 1.25252 A9 1.06828 0.00519 0.00000 0.06119 0.05683 1.12511 D1 3.13704 -0.00001 0.00000 -0.00498 -0.00488 3.13216 D2 -0.00204 -0.00001 0.00000 -0.00230 -0.00225 -0.00429 D3 3.12529 0.00002 0.00000 -0.01169 -0.01164 3.11366 D4 0.01072 0.00000 0.00000 0.00805 0.00810 0.01882 D5 -0.01864 0.00000 0.00000 -0.01433 -0.01438 -0.03302 D6 -3.13321 -0.00002 0.00000 0.00541 0.00536 -3.12786 D7 0.00126 0.00001 0.00000 0.00152 0.00162 0.00288 D8 -3.13783 -0.00002 0.00000 0.00415 0.00415 -3.13368 D9 0.00091 0.00001 0.00000 0.00109 0.00115 0.00206 D10 -0.00105 -0.00003 0.00000 -0.00127 -0.00136 -0.00240 Item Value Threshold Converged? Maximum Force 0.032590 0.000450 NO RMS Force 0.008762 0.000300 NO Maximum Displacement 0.171791 0.001800 NO RMS Displacement 0.062027 0.001200 NO Predicted change in Energy=-4.397451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344620 0.001198 -0.042771 2 8 0 -0.607580 -0.003803 1.166856 3 7 0 0.923842 0.011408 -0.475251 4 1 0 1.123054 -0.008878 -1.460088 5 1 0 1.693736 -0.001027 0.176012 6 1 0 -1.147696 0.002158 -0.774150 7 8 0 -2.031594 -0.001056 1.202827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.237889 0.000000 3 N 1.340201 2.245439 0.000000 4 H 2.040332 3.145783 1.004988 0.000000 5 H 2.050066 2.505561 1.008482 1.732790 0.000000 6 H 1.086207 2.014761 2.093011 2.372117 2.996090 7 O 2.096998 1.424471 3.398632 4.128314 3.864251 6 7 6 H 0.000000 7 O 2.165577 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 50.3487517 4.9703612 4.5238587 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9820563443 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.49D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.004623 0.002203 0.010485 Rot= 0.999936 -0.000599 0.011298 -0.000166 Ang= -1.30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.044090070 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036436447 0.000194518 -0.024994368 2 8 -0.003755773 -0.000026987 -0.004433492 3 7 -0.000890353 -0.000181269 0.000882784 4 1 -0.000144495 0.000073362 -0.000224387 5 1 0.000279497 0.000044736 0.000143384 6 1 -0.000190954 -0.000079527 0.003131483 7 8 -0.031734368 -0.000024833 0.025494596 ------------------------------------------------------------------- Cartesian Forces: Max 0.036436447 RMS 0.013192367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022558952 RMS 0.006041571 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 16 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.68D-03 DEPred=-4.40D-03 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 1.8891D+00 1.0069D+00 Trust test= 8.37D-01 RLast= 3.36D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01301 0.02157 0.02346 0.03129 0.03543 Eigenvalues --- 0.10698 0.11726 0.12801 0.22891 0.30517 Eigenvalues --- 0.45404 0.46653 0.46936 0.565161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.65281646D-04 EMin= 1.30081949D-02 Quartic linear search produced a step of -0.04150. Iteration 1 RMS(Cart)= 0.00599706 RMS(Int)= 0.00005086 Iteration 2 RMS(Cart)= 0.00003607 RMS(Int)= 0.00003270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003270 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33927 0.00376 -0.00263 0.00011 -0.00261 2.33667 R2 2.53261 -0.00097 -0.00028 -0.00183 -0.00211 2.53050 R3 2.05263 -0.00126 0.00053 -0.00625 -0.00576 2.04687 R4 3.96275 0.02256 0.00000 0.00000 0.00001 3.96276 R5 2.69186 0.00716 -0.00428 -0.01589 -0.02021 2.67165 R6 1.89915 0.00019 -0.00000 0.00030 0.00029 1.89944 R7 1.90575 0.00031 0.00001 0.00046 0.00047 1.90622 R8 4.09235 0.00830 0.01055 -0.03439 -0.02382 4.06853 A1 2.11346 0.00469 -0.00213 0.00650 0.00439 2.11785 A2 2.09544 -0.01020 0.00314 -0.02362 -0.02051 2.07494 A3 2.07427 0.00551 -0.00101 0.01713 0.01612 2.09040 A4 1.81010 0.00898 0.00378 0.00838 0.01208 1.82218 A5 2.09866 -0.00028 0.00005 -0.00197 -0.00193 2.09672 A6 2.11072 0.00021 -0.00028 0.00156 0.00126 2.11198 A7 2.07289 0.00007 0.00026 0.00080 0.00105 2.07393 A8 1.25252 0.00774 -0.00456 0.01548 0.01090 1.26343 A9 1.12511 -0.00652 -0.00236 -0.00024 -0.00249 1.12262 D1 3.13216 0.00000 0.00020 0.00007 0.00025 3.13241 D2 -0.00429 -0.00002 0.00009 -0.00208 -0.00198 -0.00627 D3 3.11366 0.00008 0.00048 0.00503 0.00551 3.11916 D4 0.01882 -0.00003 -0.00034 -0.00483 -0.00518 0.01364 D5 -0.03302 0.00005 0.00060 0.00704 0.00765 -0.02537 D6 -3.12786 -0.00005 -0.00022 -0.00283 -0.00304 -3.13090 D7 0.00288 0.00000 -0.00007 0.00139 0.00130 0.00418 D8 -3.13368 -0.00002 -0.00017 -0.00069 -0.00086 -3.13454 D9 0.00206 0.00002 -0.00005 0.00104 0.00100 0.00306 D10 -0.00240 -0.00002 0.00006 -0.00120 -0.00115 -0.00355 Item Value Threshold Converged? Maximum Force 0.002651 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.017369 0.001800 NO RMS Displacement 0.005991 0.001200 NO Predicted change in Energy=-9.754389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342787 0.000739 -0.046446 2 8 0 -0.614004 -0.004220 1.159943 3 7 0 0.925790 0.008984 -0.475159 4 1 0 1.125675 -0.006581 -1.460103 5 1 0 1.694923 -0.000425 0.177438 6 1 0 -1.153327 0.001085 -0.764958 7 8 0 -2.027127 0.000419 1.202721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.236510 0.000000 3 N 1.339085 2.246040 0.000000 4 H 2.038348 3.145016 1.005143 0.000000 5 H 2.049973 2.509277 1.008731 1.733673 0.000000 6 H 1.083160 1.999036 2.099231 2.382674 3.000107 7 O 2.097002 1.413778 3.396332 4.126844 3.860681 6 7 6 H 0.000000 7 O 2.152972 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 51.2112831 4.9732060 4.5330614 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2298127217 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.40D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000799 -0.001341 -0.003526 Rot= 1.000000 -0.000012 0.000241 0.000451 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.044183413 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035017299 -0.000018560 -0.024775288 2 8 0.000638892 0.000027337 -0.000877389 3 7 0.000032397 -0.000097367 0.000090909 4 1 -0.000008225 0.000048593 0.000014081 5 1 -0.000024454 0.000033345 -0.000041285 6 1 -0.000485292 0.000012640 -0.000007114 7 8 -0.035170617 -0.000005988 0.025596087 ------------------------------------------------------------------- Cartesian Forces: Max 0.035170617 RMS 0.013333806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022961919 RMS 0.006065937 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 16 out of 21 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= -9.33D-05 DEPred=-9.75D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 1.8891D+00 1.3849D-01 Trust test= 9.57D-01 RLast= 4.62D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01302 0.02116 0.02346 0.03098 0.03545 Eigenvalues --- 0.10720 0.12441 0.13252 0.22960 0.31376 Eigenvalues --- 0.45268 0.46505 0.46921 0.547251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.50045262D-06 EMin= 1.30244496D-02 Quartic linear search produced a step of -0.00902. Iteration 1 RMS(Cart)= 0.00165646 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33667 0.00586 0.00002 -0.00170 -0.00168 2.33499 R2 2.53050 -0.00002 0.00002 -0.00042 -0.00040 2.53010 R3 2.04687 0.00054 0.00005 0.00136 0.00141 2.04828 R4 3.96276 0.02296 -0.00000 0.00000 -0.00000 3.96276 R5 2.67165 0.01028 0.00018 0.00406 0.00424 2.67590 R6 1.89944 -0.00002 -0.00000 0.00001 0.00001 1.89945 R7 1.90622 -0.00005 -0.00000 -0.00007 -0.00008 1.90615 R8 4.06853 0.00922 0.00021 -0.00814 -0.00793 4.06060 A1 2.11785 0.00432 -0.00004 0.00093 0.00088 2.11873 A2 2.07494 -0.00874 0.00018 -0.00277 -0.00258 2.07235 A3 2.09040 0.00443 -0.00015 0.00185 0.00170 2.09210 A4 1.82218 0.00661 -0.00011 -0.00134 -0.00145 1.82073 A5 2.09672 -0.00002 0.00002 -0.00016 -0.00015 2.09658 A6 2.11198 0.00002 -0.00001 0.00024 0.00023 2.11221 A7 2.07393 -0.00001 -0.00001 0.00004 0.00003 2.07396 A8 1.26343 0.00740 -0.00010 0.00340 0.00330 1.26673 A9 1.12262 -0.00526 0.00002 0.00072 0.00074 1.12336 D1 3.13241 0.00000 -0.00000 -0.00010 -0.00010 3.13231 D2 -0.00627 0.00003 0.00002 0.00024 0.00026 -0.00601 D3 3.11916 0.00007 -0.00005 0.00241 0.00236 3.12153 D4 0.01364 -0.00000 0.00005 -0.00137 -0.00132 0.01232 D5 -0.02537 0.00001 -0.00007 0.00206 0.00199 -0.02338 D6 -3.13090 -0.00005 0.00003 -0.00172 -0.00169 -3.13259 D7 0.00418 -0.00003 -0.00001 -0.00015 -0.00016 0.00402 D8 -3.13454 -0.00000 0.00001 0.00019 0.00020 -3.13434 D9 0.00306 0.00000 -0.00001 -0.00011 -0.00011 0.00295 D10 -0.00355 0.00000 0.00001 0.00013 0.00014 -0.00341 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.004469 0.001800 NO RMS Displacement 0.001656 0.001200 NO Predicted change in Energy=-3.307671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341866 0.000271 -0.045597 2 8 0 -0.613148 -0.004242 1.159870 3 7 0 0.926223 0.008094 -0.475091 4 1 0 1.125276 -0.005780 -1.460233 5 1 0 1.695907 -0.000134 0.176809 6 1 0 -1.154665 0.000904 -0.762680 7 8 0 -2.028584 0.000888 1.200356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.235623 0.000000 3 N 1.338871 2.245643 0.000000 4 H 2.038072 3.144369 1.005146 0.000000 5 H 2.049875 2.509614 1.008690 1.733655 0.000000 6 H 1.083905 1.997364 2.100680 2.384273 3.001400 7 O 2.097001 1.416024 3.396772 4.126210 3.862575 6 7 6 H 0.000000 7 O 2.148777 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 51.1445974 4.9728805 4.5322632 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2126802009 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.41D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000616 -0.000590 -0.000233 Rot= 1.000000 0.000075 0.000281 0.000115 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.044186198 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034479410 0.000030068 -0.025898307 2 8 -0.000166907 0.000005804 0.000368994 3 7 0.000032862 -0.000102893 -0.000001875 4 1 -0.000003900 0.000040654 0.000008218 5 1 0.000004599 0.000027874 0.000001683 6 1 0.000052545 -0.000008196 0.000039015 7 8 -0.034398609 0.000006689 0.025482271 ------------------------------------------------------------------- Cartesian Forces: Max 0.034479410 RMS 0.013259940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022823711 RMS 0.006025690 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 16 out of 21 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= -2.79D-06 DEPred=-3.31D-06 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.8891D+00 3.3418D-02 Trust test= 8.42D-01 RLast= 1.11D-02 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- 0.01298 0.01937 0.02346 0.03279 0.03544 Eigenvalues --- 0.10728 0.12575 0.13557 0.23016 0.31252 Eigenvalues --- 0.46148 0.46873 0.47516 0.609921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.38770209D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04509 -0.04509 Iteration 1 RMS(Cart)= 0.00033513 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33499 0.00690 -0.00008 0.00058 0.00049 2.33548 R2 2.53010 0.00003 -0.00002 0.00002 -0.00000 2.53010 R3 2.04828 0.00001 0.00006 -0.00023 -0.00017 2.04812 R4 3.96276 0.02282 -0.00000 0.00000 0.00000 3.96276 R5 2.67590 0.00955 0.00019 -0.00081 -0.00063 2.67527 R6 1.89945 -0.00001 0.00000 -0.00002 -0.00002 1.89944 R7 1.90615 0.00000 -0.00000 0.00001 0.00000 1.90615 R8 4.06060 0.00943 -0.00036 0.00043 0.00007 4.06067 A1 2.11873 0.00430 0.00004 -0.00018 -0.00014 2.11859 A2 2.07235 -0.00864 -0.00012 -0.00006 -0.00016 2.07219 A3 2.09210 0.00434 0.00008 0.00023 0.00031 2.09240 A4 1.82073 0.00639 -0.00007 0.00016 0.00009 1.82082 A5 2.09658 -0.00000 -0.00001 0.00002 0.00002 2.09659 A6 2.11221 0.00001 0.00001 0.00003 0.00004 2.11224 A7 2.07396 0.00000 0.00000 0.00001 0.00001 2.07397 A8 1.26673 0.00730 0.00015 -0.00015 -0.00001 1.26671 A9 1.12336 -0.00505 0.00003 0.00004 0.00008 1.12344 D1 3.13231 0.00002 -0.00000 0.00015 0.00015 3.13245 D2 -0.00601 0.00002 0.00001 -0.00009 -0.00008 -0.00609 D3 3.12153 0.00005 0.00011 0.00119 0.00130 3.12282 D4 0.01232 -0.00001 -0.00006 -0.00110 -0.00116 0.01116 D5 -0.02338 0.00002 0.00009 0.00143 0.00152 -0.02186 D6 -3.13259 -0.00004 -0.00008 -0.00086 -0.00094 -3.13353 D7 0.00402 -0.00003 -0.00001 0.00006 0.00005 0.00407 D8 -3.13434 -0.00002 0.00001 -0.00018 -0.00017 -3.13451 D9 0.00295 0.00000 -0.00001 0.00004 0.00004 0.00299 D10 -0.00341 -0.00000 0.00001 -0.00005 -0.00005 -0.00346 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-2.155546D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2356 -DE/DX = 0.0069 ! ! R2 R(1,3) 1.3389 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0839 -DE/DX = 0.0 ! ! R4 R(1,7) 2.097 -DE/DX = 0.0228 ! ! R5 R(2,7) 1.416 -DE/DX = 0.0096 ! ! R6 R(3,4) 1.0051 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0087 -DE/DX = 0.0 ! ! R8 R(6,7) 2.1488 -DE/DX = 0.0094 ! ! A1 A(2,1,3) 121.3943 -DE/DX = 0.0043 ! ! A2 A(2,1,6) 118.7372 -DE/DX = -0.0086 ! ! A3 A(3,1,6) 119.8683 -DE/DX = 0.0043 ! ! A4 A(1,2,7) 104.3202 -DE/DX = 0.0064 ! ! A5 A(1,3,4) 120.125 -DE/DX = 0.0 ! ! A6 A(1,3,5) 121.0205 -DE/DX = 0.0 ! ! A7 A(4,3,5) 118.8291 -DE/DX = 0.0 ! ! A8 A(1,6,7) 72.578 -DE/DX = 0.0073 ! ! A9 A(2,7,6) 64.3638 -DE/DX = -0.005 ! ! D1 D(3,1,2,7) 179.4679 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.3442 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 178.8504 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) 0.7059 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -1.3396 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -179.4841 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.2304 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -179.5847 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) 0.1689 -DE/DX = 0.0 ! ! D10 D(1,6,7,2) -0.1955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01984354 RMS(Int)= 0.03602217 Iteration 2 RMS(Cart)= 0.00632527 RMS(Int)= 0.03487246 Iteration 3 RMS(Cart)= 0.00009196 RMS(Int)= 0.03487229 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.03487229 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.03487229 Iteration 1 RMS(Cart)= 0.01224889 RMS(Int)= 0.01638103 Iteration 2 RMS(Cart)= 0.00573755 RMS(Int)= 0.01831070 Iteration 3 RMS(Cart)= 0.00269427 RMS(Int)= 0.02032039 Iteration 4 RMS(Cart)= 0.00126669 RMS(Int)= 0.02143939 Iteration 5 RMS(Cart)= 0.00059586 RMS(Int)= 0.02199761 Iteration 6 RMS(Cart)= 0.00028037 RMS(Int)= 0.02226669 Iteration 7 RMS(Cart)= 0.00013194 RMS(Int)= 0.02239468 Iteration 8 RMS(Cart)= 0.00006209 RMS(Int)= 0.02245521 Iteration 9 RMS(Cart)= 0.00002922 RMS(Int)= 0.02248376 Iteration 10 RMS(Cart)= 0.00001375 RMS(Int)= 0.02249721 Iteration 11 RMS(Cart)= 0.00000647 RMS(Int)= 0.02250355 Iteration 12 RMS(Cart)= 0.00000305 RMS(Int)= 0.02250653 Iteration 13 RMS(Cart)= 0.00000143 RMS(Int)= 0.02250793 Iteration 14 RMS(Cart)= 0.00000067 RMS(Int)= 0.02250859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374683 -0.000027 -0.027259 2 8 0 -0.580074 -0.004319 1.151414 3 7 0 0.894038 0.007497 -0.454889 4 1 0 1.094537 -0.005263 -1.439744 5 1 0 1.662786 0.000058 0.198126 6 1 0 -1.151019 0.000798 -0.786258 7 8 0 -1.936443 0.001255 1.152045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.196442 0.000000 3 N 1.338871 2.180219 0.000000 4 H 2.038075 3.085194 1.005138 0.000000 5 H 2.049897 2.437047 1.008691 1.733654 0.000000 6 H 1.085715 2.020044 2.071741 2.338719 2.981025 7 O 1.957002 1.356381 3.254827 3.988014 3.723495 6 7 6 H 0.000000 7 O 2.091389 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 50.1784746 5.4173245 4.8895171 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7886295613 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.25D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.027919 -0.000349 -0.014004 Rot= 0.999998 0.000025 -0.001755 0.000073 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.023287490 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.078243896 0.000175744 -0.091948634 2 8 0.011777219 -0.000449562 0.044863825 3 7 0.009483217 0.000024834 -0.009868235 4 1 0.000953749 0.000036055 0.000353203 5 1 0.000247749 0.000031390 -0.000640124 6 1 -0.001712838 -0.000088769 0.006382175 7 8 -0.098992992 0.000270309 0.050857790 ------------------------------------------------------------------- Cartesian Forces: Max 0.098992992 RMS 0.037382867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062718776 RMS 0.018740122 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01289 0.01938 0.02346 0.03295 0.03534 Eigenvalues --- 0.10728 0.12583 0.13551 0.22981 0.31258 Eigenvalues --- 0.46152 0.46875 0.47530 0.611151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.15106013D-03 EMin= 1.28942867D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05483943 RMS(Int)= 0.00568757 Iteration 2 RMS(Cart)= 0.00330056 RMS(Int)= 0.00116202 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00116196 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116196 Iteration 1 RMS(Cart)= 0.00019112 RMS(Int)= 0.00025522 Iteration 2 RMS(Cart)= 0.00008912 RMS(Int)= 0.00028521 Iteration 3 RMS(Cart)= 0.00004156 RMS(Int)= 0.00031621 Iteration 4 RMS(Cart)= 0.00001938 RMS(Int)= 0.00033330 Iteration 5 RMS(Cart)= 0.00000904 RMS(Int)= 0.00034174 Iteration 6 RMS(Cart)= 0.00000421 RMS(Int)= 0.00034577 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00034767 Iteration 8 RMS(Cart)= 0.00000092 RMS(Int)= 0.00034856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26095 0.04860 0.00000 0.05433 0.05731 2.31825 R2 2.53010 0.01337 0.00000 0.00689 0.00689 2.53699 R3 2.05170 -0.00349 0.00000 -0.00388 -0.00263 2.04907 R4 3.69820 0.06272 0.00000 0.00000 -0.00001 3.69819 R5 2.56319 0.03666 0.00000 0.13443 0.13615 2.69933 R6 1.89944 -0.00016 0.00000 0.00088 0.00088 1.90032 R7 1.90615 -0.00023 0.00000 0.00107 0.00107 1.90722 R8 3.95215 0.01659 0.00000 -0.21703 -0.21719 3.73496 A1 2.06843 0.01811 0.00000 0.04087 0.04084 2.10927 A2 2.17238 -0.02118 0.00000 -0.04902 -0.04895 2.12343 A3 2.04238 0.00307 0.00000 0.00814 0.00811 2.05049 A4 1.74377 -0.00134 0.00000 -0.09524 -0.09171 1.65206 A5 2.09659 0.00086 0.00000 -0.00202 -0.00202 2.09458 A6 2.11224 0.00019 0.00000 0.00876 0.00876 2.12100 A7 2.07397 -0.00105 0.00000 -0.00670 -0.00670 2.06726 A8 1.18168 0.02415 0.00000 0.09210 0.09262 1.27430 A9 1.18534 -0.00164 0.00000 0.05213 0.04799 1.23333 D1 3.13235 -0.00004 0.00000 -0.00662 -0.00638 3.12596 D2 -0.00634 -0.00003 0.00000 -0.00617 -0.00592 -0.01226 D3 3.12262 0.00006 0.00000 -0.00081 -0.00080 3.12182 D4 0.01096 -0.00000 0.00000 -0.00207 -0.00206 0.00889 D5 -0.02166 0.00000 0.00000 -0.00133 -0.00134 -0.02300 D6 -3.13333 -0.00006 0.00000 -0.00259 -0.00260 -3.13593 D7 0.00438 0.00002 0.00000 0.00463 0.00486 0.00924 D8 -3.13435 0.00001 0.00000 0.00503 0.00525 -3.12910 D9 0.00293 0.00004 0.00000 0.00304 0.00314 0.00607 D10 -0.00344 -0.00009 0.00000 -0.00358 -0.00372 -0.00716 Item Value Threshold Converged? Maximum Force 0.031101 0.000450 NO RMS Force 0.008882 0.000300 NO Maximum Displacement 0.166506 0.001800 NO RMS Displacement 0.056108 0.001200 NO Predicted change in Energy=-4.635497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351144 -0.001967 0.003262 2 8 0 -0.574836 -0.008745 1.209443 3 7 0 0.907593 0.007595 -0.463468 4 1 0 1.076575 -0.004137 -1.454705 5 1 0 1.701508 0.001826 0.159646 6 1 0 -1.154796 -0.000326 -0.724676 7 8 0 -1.995758 0.005753 1.063934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226767 0.000000 3 N 1.342515 2.235285 0.000000 4 H 2.040601 3.134465 1.005606 0.000000 5 H 2.058604 2.506777 1.009260 1.731100 0.000000 6 H 1.084321 2.019218 2.078880 2.347760 2.990068 7 O 1.956998 1.428426 3.280611 3.972766 3.806249 6 7 6 H 0.000000 7 O 1.976456 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 44.3208910 5.3328503 4.7602462 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5654780524 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.27D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.005110 -0.000965 0.011377 Rot= 0.999946 -0.000763 0.010312 0.000936 Ang= -1.19 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.027186097 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.070040321 -0.000138777 -0.049059595 2 8 0.000322198 -0.000330993 -0.000905080 3 7 -0.000338657 -0.000060617 0.001414094 4 1 -0.000245064 0.000083241 -0.000130356 5 1 0.000380828 0.000077516 0.000155346 6 1 0.001323100 -0.000262576 0.002224259 7 8 -0.071482726 0.000632206 0.046301332 ------------------------------------------------------------------- Cartesian Forces: Max 0.071482726 RMS 0.026346301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045409917 RMS 0.011977927 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.90D-03 DEPred=-4.64D-03 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.8891D+00 9.1370D-01 Trust test= 8.41D-01 RLast= 3.05D-01 DXMaxT set to 1.12D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01283 0.01937 0.02336 0.03522 0.03577 Eigenvalues --- 0.10747 0.12638 0.14449 0.22933 0.31037 Eigenvalues --- 0.46123 0.46874 0.47414 0.618271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.04919939D-05 EMin= 1.28273892D-02 Quartic linear search produced a step of -0.03594. Iteration 1 RMS(Cart)= 0.00627959 RMS(Int)= 0.00007415 Iteration 2 RMS(Cart)= 0.00004183 RMS(Int)= 0.00004333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004333 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31825 0.01036 -0.00206 0.00140 -0.00075 2.31750 R2 2.53699 -0.00069 -0.00025 -0.00053 -0.00077 2.53621 R3 2.04907 -0.00089 0.00009 -0.00704 -0.00699 2.04208 R4 3.69819 0.04541 0.00000 0.00000 0.00001 3.69820 R5 2.69933 0.01788 -0.00489 0.00029 -0.00463 2.69470 R6 1.90032 0.00009 -0.00003 0.00025 0.00021 1.90053 R7 1.90722 0.00040 -0.00004 0.00067 0.00063 1.90786 R8 3.73496 0.01856 0.00781 -0.00348 0.00435 3.73931 A1 2.10927 0.00738 -0.00147 -0.00463 -0.00607 2.10320 A2 2.12343 -0.01729 0.00176 -0.00068 0.00103 2.12446 A3 2.05049 0.00991 -0.00029 0.00531 0.00505 2.05553 A4 1.65206 0.01443 0.00330 -0.00070 0.00246 1.65452 A5 2.09458 -0.00040 0.00007 -0.00146 -0.00140 2.09317 A6 2.12100 0.00031 -0.00031 0.00101 0.00068 2.12168 A7 2.06726 0.00009 0.00024 0.00066 0.00089 2.06816 A8 1.27430 0.01511 -0.00333 0.00241 -0.00095 1.27335 A9 1.23333 -0.01225 -0.00172 -0.00121 -0.00282 1.23051 D1 3.12596 -0.00018 0.00023 -0.01323 -0.01304 3.11293 D2 -0.01226 -0.00012 0.00021 -0.01592 -0.01574 -0.02800 D3 3.12182 0.00013 0.00003 0.00123 0.00126 3.12308 D4 0.00889 -0.00001 0.00007 -0.00744 -0.00737 0.00152 D5 -0.02300 0.00002 0.00005 0.00380 0.00385 -0.01915 D6 -3.13593 -0.00012 0.00009 -0.00487 -0.00478 -3.14071 D7 0.00924 0.00005 -0.00017 0.01200 0.01179 0.02103 D8 -3.12910 0.00011 -0.00019 0.00941 0.00918 -3.11991 D9 0.00607 0.00012 -0.00011 0.00787 0.00773 0.01380 D10 -0.00716 -0.00013 0.00013 -0.00930 -0.00916 -0.01632 Item Value Threshold Converged? Maximum Force 0.002139 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.018709 0.001800 NO RMS Displacement 0.006287 0.001200 NO Predicted change in Energy=-2.452525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353181 -0.005630 -0.000758 2 8 0 -0.573705 -0.016687 1.205572 3 7 0 0.906793 0.006463 -0.462891 4 1 0 1.077876 -0.000653 -1.453926 5 1 0 1.699183 0.005478 0.162729 6 1 0 -1.155194 -0.004626 -0.724996 7 8 0 -1.992629 0.015654 1.067705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226370 0.000000 3 N 1.342106 2.230735 0.000000 4 H 2.039521 3.130640 1.005719 0.000000 5 H 2.058895 2.500806 1.009595 1.731945 0.000000 6 H 1.080623 2.016275 2.078608 2.349033 2.989251 7 O 1.957002 1.425974 3.278637 3.973272 3.801126 6 7 6 H 0.000000 7 O 1.978759 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 44.5236430 5.3400566 4.7686914 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6670850396 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.23D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000044 -0.001665 -0.001966 Rot= 0.999994 -0.002219 -0.000540 0.002528 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.027218780 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.072331285 -0.000923263 -0.046780722 2 8 0.000116071 -0.000616242 0.000024666 3 7 0.000051905 0.000222769 -0.000037172 4 1 0.000006070 0.000024496 -0.000020283 5 1 -0.000004156 0.000110193 -0.000032542 6 1 -0.000427657 -0.000327815 0.000426958 7 8 -0.072073518 0.001509862 0.046419096 ------------------------------------------------------------------- Cartesian Forces: Max 0.072331285 RMS 0.026523702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045836173 RMS 0.012083012 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 17 out of 21 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 DE= -3.27D-05 DEPred=-2.45D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 1.8891D+00 9.7243D-02 Trust test= 1.33D+00 RLast= 3.24D-02 DXMaxT set to 1.12D+00 ITU= 1 1 0 Eigenvalues --- 0.00610 0.01932 0.02323 0.03475 0.03562 Eigenvalues --- 0.10766 0.12687 0.14596 0.24679 0.39070 Eigenvalues --- 0.46685 0.46893 0.49086 0.624011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.70809674D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.02171707 RMS(Int)= 0.00082531 Iteration 2 RMS(Cart)= 0.00052563 RMS(Int)= 0.00023920 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023920 Iteration 1 RMS(Cart)= 0.00004211 RMS(Int)= 0.00005641 Iteration 2 RMS(Cart)= 0.00001969 RMS(Int)= 0.00006304 Iteration 3 RMS(Cart)= 0.00000921 RMS(Int)= 0.00006992 Iteration 4 RMS(Cart)= 0.00000430 RMS(Int)= 0.00007372 Iteration 5 RMS(Cart)= 0.00000201 RMS(Int)= 0.00007560 Iteration 6 RMS(Cart)= 0.00000094 RMS(Int)= 0.00007651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31750 0.01102 -0.00150 0.00111 -0.00027 2.31724 R2 2.53621 0.00008 -0.00155 0.00028 -0.00127 2.53494 R3 2.04208 0.00140 -0.01398 0.00619 -0.00785 2.03423 R4 3.69820 0.04584 0.00002 0.00000 -0.00001 3.69819 R5 2.69470 0.01860 -0.00927 0.00782 -0.00104 2.69366 R6 1.90053 0.00002 0.00043 -0.00010 0.00032 1.90086 R7 1.90786 -0.00002 0.00127 -0.00055 0.00071 1.90857 R8 3.73931 0.01849 0.00870 -0.01690 -0.00772 3.73159 A1 2.10320 0.00897 -0.01214 0.00743 -0.00432 2.09888 A2 2.12446 -0.01773 0.00206 -0.00670 -0.00544 2.11901 A3 2.05553 0.00876 0.01009 -0.00073 0.00975 2.06529 A4 1.65452 0.01410 0.00492 -0.00405 0.00059 1.65510 A5 2.09317 -0.00001 -0.00280 0.00068 -0.00227 2.09091 A6 2.12168 0.00003 0.00137 0.00013 0.00134 2.12303 A7 2.06816 -0.00002 0.00179 -0.00058 0.00105 2.06921 A8 1.27335 0.01508 -0.00191 0.00649 0.00435 1.27770 A9 1.23051 -0.01146 -0.00564 0.00354 -0.00263 1.22787 D1 3.11293 -0.00039 -0.02607 -0.02800 -0.05413 3.05880 D2 -0.02800 -0.00014 -0.03147 -0.02803 -0.05947 -0.08747 D3 3.12308 0.00015 0.00252 0.00049 0.00303 3.12611 D4 0.00152 0.00004 -0.01474 -0.01281 -0.02753 -0.02601 D5 -0.01915 -0.00011 0.00770 0.00053 0.00821 -0.01094 D6 -3.14071 -0.00022 -0.00956 -0.01278 -0.02235 3.12012 D7 0.02103 0.00002 0.02359 0.02117 0.04465 0.06568 D8 -3.11991 0.00027 0.01837 0.02113 0.03941 -3.08050 D9 0.01380 0.00022 0.01546 0.01395 0.02937 0.04317 D10 -0.01632 -0.00023 -0.01833 -0.01644 -0.03487 -0.05119 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.074167 0.001800 NO RMS Displacement 0.021722 0.001200 NO Predicted change in Energy=-8.187388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354157 -0.021381 -0.004866 2 8 0 -0.573475 -0.049085 1.201272 3 7 0 0.906670 0.002672 -0.462227 4 1 0 1.078876 0.011828 -1.453226 5 1 0 1.697700 0.021035 0.165452 6 1 0 -1.157600 -0.019969 -0.721291 7 8 0 -1.988871 0.054901 1.068321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226229 0.000000 3 N 1.341433 2.227272 0.000000 4 H 2.037752 3.127352 1.005891 0.000000 5 H 2.059350 2.497214 1.009973 1.732958 0.000000 6 H 1.076470 2.009551 2.080586 2.353416 2.990106 7 O 1.956998 1.425424 3.275586 3.971288 3.795672 6 7 6 H 0.000000 7 O 1.974671 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 44.4857739 5.3481293 4.7788876 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7414773927 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.27D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001069 -0.006979 -0.002771 Rot= 0.999911 -0.008815 -0.000135 0.009965 Ang= -1.52 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.027370438 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.073575887 -0.003502854 -0.044026696 2 8 -0.000094133 -0.001884766 0.001786516 3 7 0.000178087 0.001203894 -0.001476341 4 1 0.000303524 -0.000185761 0.000115999 5 1 -0.000456550 0.000189390 -0.000196649 6 1 -0.002048244 -0.000811692 -0.002223038 7 8 -0.071458572 0.004991788 0.046020209 ------------------------------------------------------------------- Cartesian Forces: Max 0.073575887 RMS 0.026397843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045498899 RMS 0.012033546 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 17 out of 21 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= -1.52D-04 DEPred=-8.19D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.8891D+00 3.5152D-01 Trust test= 1.85D+00 RLast= 1.17D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 0 Eigenvalues --- -0.15234 0.00216 0.01896 0.02339 0.03445 Eigenvalues --- 0.03826 0.10806 0.12660 0.16054 0.25589 Eigenvalues --- 0.45578 0.46856 0.47243 0.611111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-1.52473871D-01 EMin=-1.52344343D-01 I= 1 Eig= -1.52D-01 Dot1= 2.67D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.67D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.61D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10768124 RMS(Int)= 0.03553695 Iteration 2 RMS(Cart)= 0.02640991 RMS(Int)= 0.00288978 Iteration 3 RMS(Cart)= 0.00063662 RMS(Int)= 0.00282400 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00282400 Iteration 1 RMS(Cart)= 0.00008821 RMS(Int)= 0.00010823 Iteration 2 RMS(Cart)= 0.00003870 RMS(Int)= 0.00012082 Iteration 3 RMS(Cart)= 0.00001698 RMS(Int)= 0.00013298 Iteration 4 RMS(Cart)= 0.00000745 RMS(Int)= 0.00013924 Iteration 5 RMS(Cart)= 0.00000327 RMS(Int)= 0.00014214 Iteration 6 RMS(Cart)= 0.00000143 RMS(Int)= 0.00014344 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00014401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31724 0.01212 0.00000 0.04215 0.04376 2.36099 R2 2.53494 0.00058 0.00000 0.04436 0.04436 2.57931 R3 2.03423 0.00397 0.00000 0.36301 0.36273 2.39696 R4 3.69819 0.04550 0.00000 0.00000 0.00001 3.69820 R5 2.69366 0.01894 0.00000 0.14293 0.14372 2.83738 R6 1.90086 -0.00006 0.00000 -0.01000 -0.01000 1.89086 R7 1.90857 -0.00048 0.00000 -0.04079 -0.04079 1.86779 R8 3.73159 0.01867 0.00000 -0.06842 -0.07141 3.66018 A1 2.09888 0.01027 0.00000 0.25208 0.25020 2.34908 A2 2.11901 -0.01764 0.00000 -0.02938 -0.02835 2.09066 A3 2.06529 0.00738 0.00000 -0.22241 -0.22366 1.84163 A4 1.65510 0.01330 0.00000 -0.08363 -0.08045 1.57465 A5 2.09091 0.00048 0.00000 0.07022 0.07016 2.16106 A6 2.12303 -0.00036 0.00000 -0.04525 -0.04531 2.07771 A7 2.06921 -0.00012 0.00000 -0.02478 -0.02485 2.04436 A8 1.27770 0.01455 0.00000 -0.01816 -0.02367 1.25403 A9 1.22787 -0.01027 0.00000 0.12557 0.12428 1.35215 D1 3.05880 -0.00110 0.00000 -0.13613 -0.14155 2.91725 D2 -0.08747 -0.00029 0.00000 -0.06397 -0.06176 -0.14923 D3 3.12611 0.00020 0.00000 -0.00473 -0.00386 3.12226 D4 -0.02601 0.00020 0.00000 0.01713 0.01801 -0.00800 D5 -0.01094 -0.00052 0.00000 -0.07517 -0.07604 -0.08698 D6 3.12012 -0.00052 0.00000 -0.05330 -0.05417 3.06595 D7 0.06568 -0.00001 0.00000 0.05350 0.05590 0.12159 D8 -3.08050 0.00080 0.00000 0.12554 0.11598 -2.96452 D9 0.04317 0.00063 0.00000 0.03885 0.04350 0.08667 D10 -0.05119 -0.00064 0.00000 -0.03851 -0.03865 -0.08985 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.305009 0.001800 NO RMS Displacement 0.123106 0.001200 NO Predicted change in Energy=-2.999108D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274315 -0.075867 0.156538 2 8 0 -0.631274 -0.124691 1.352847 3 7 0 0.929045 0.011973 -0.481574 4 1 0 1.032070 0.024650 -1.476773 5 1 0 1.756041 0.057159 0.057823 6 1 0 -1.149173 -0.025726 -0.760520 7 8 0 -2.053252 0.132502 0.945094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.249384 0.000000 3 N 1.364909 2.412131 0.000000 4 H 2.093908 3.285691 1.000597 0.000000 5 H 2.037103 2.722027 0.988389 1.697108 0.000000 6 H 1.268418 2.178149 2.097194 2.296384 3.019408 7 O 1.957001 1.501477 3.308172 3.923810 3.911987 6 7 6 H 0.000000 7 O 1.936882 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 35.1882705 5.1618194 4.5223926 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.0380893686 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.38D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.006221 -0.019102 0.082225 Rot= 0.999664 -0.012799 0.016914 0.014931 Ang= -2.97 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -244.995024830 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004634850 0.001270450 -0.126317986 2 8 0.016078908 -0.000803794 -0.034447503 3 7 -0.017249038 -0.001357624 0.052540194 4 1 -0.009977833 -0.000956635 -0.004153914 5 1 0.023554227 0.001619638 0.009289668 6 1 0.046577122 -0.010447931 0.058705450 7 8 -0.054348537 0.010675895 0.044384090 ------------------------------------------------------------------- Cartesian Forces: Max 0.126317986 RMS 0.039041513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067183043 RMS 0.023735197 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02058 0.01364 0.02283 0.02956 0.03370 Eigenvalues --- 0.07824 0.10776 0.12617 0.18977 0.25362 Eigenvalues --- 0.41028 0.46751 0.46999 0.493711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.10864112D-02 EMin=-2.05761627D-02 I= 1 Eig= -2.06D-02 Dot1= -1.96D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.96D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.05D-03. Quartic linear search produced a step of -0.96983. Iteration 1 RMS(Cart)= 0.11034266 RMS(Int)= 0.04442476 Iteration 2 RMS(Cart)= 0.03938683 RMS(Int)= 0.00518871 Iteration 3 RMS(Cart)= 0.00063554 RMS(Int)= 0.00514215 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00514215 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00514215 Iteration 1 RMS(Cart)= 0.00026002 RMS(Int)= 0.00034206 Iteration 2 RMS(Cart)= 0.00012102 RMS(Int)= 0.00038225 Iteration 3 RMS(Cart)= 0.00005633 RMS(Int)= 0.00042370 Iteration 4 RMS(Cart)= 0.00002622 RMS(Int)= 0.00044652 Iteration 5 RMS(Cart)= 0.00001221 RMS(Int)= 0.00045777 Iteration 6 RMS(Cart)= 0.00000568 RMS(Int)= 0.00046313 Iteration 7 RMS(Cart)= 0.00000264 RMS(Int)= 0.00046565 Iteration 8 RMS(Cart)= 0.00000123 RMS(Int)= 0.00046683 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00046738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36099 -0.01622 -0.04244 0.07873 0.03423 2.39522 R2 2.57931 -0.03025 -0.04303 -0.00653 -0.04956 2.52975 R3 2.39696 -0.06718 -0.35179 -0.04812 -0.39996 1.99700 R4 3.69820 0.03136 -0.00001 0.00000 0.00000 3.69820 R5 2.83738 -0.00174 -0.13938 0.09781 -0.04308 2.79430 R6 1.89086 0.00309 0.00970 0.00168 0.01138 1.90223 R7 1.86779 0.02485 0.03956 0.00722 0.04678 1.91456 R8 3.66018 0.01993 0.06926 0.05711 0.12405 3.78423 A1 2.34908 -0.04675 -0.24265 -0.03451 -0.27525 2.07384 A2 2.09066 -0.00423 0.02749 0.05016 0.07615 2.16682 A3 1.84163 0.05096 0.21691 -0.02111 0.19698 2.03861 A4 1.57465 0.02380 0.07802 -0.06944 0.00596 1.58062 A5 2.16106 -0.01628 -0.06804 0.00443 -0.06362 2.09744 A6 2.07771 0.01291 0.04395 -0.00217 0.04176 2.11948 A7 2.04436 0.00337 0.02410 -0.00267 0.02141 2.06577 A8 1.25403 0.01707 0.02296 -0.01271 0.00530 1.25934 A9 1.35215 -0.03702 -0.12053 -0.00193 -0.12037 1.23178 D1 2.91725 -0.00182 0.13728 -0.33202 -0.19070 2.72655 D2 -0.14923 -0.00383 0.05989 -0.21875 -0.16758 -0.31681 D3 3.12226 -0.00058 0.00374 -0.05053 -0.04989 3.07236 D4 -0.00800 -0.00052 -0.01746 -0.00637 -0.02694 -0.03494 D5 -0.08698 0.00011 0.07375 -0.15016 -0.07331 -0.16029 D6 3.06595 0.00017 0.05254 -0.10599 -0.05035 3.01560 D7 0.12159 0.00168 -0.05422 0.18063 0.12249 0.24407 D8 -2.96452 0.00354 -0.11248 0.26580 0.16342 -2.80110 D9 0.08667 0.00023 -0.04219 0.12086 0.05810 0.14477 D10 -0.08985 -0.00163 0.03749 -0.13053 -0.09294 -0.18279 Item Value Threshold Converged? Maximum Force 0.068673 0.000450 NO RMS Force 0.022751 0.000300 NO Maximum Displacement 0.325778 0.001800 NO RMS Displacement 0.134325 0.001200 NO Predicted change in Energy=-1.933909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365059 -0.127794 -0.015857 2 8 0 -0.562339 -0.200102 1.234104 3 7 0 0.887059 0.026016 -0.463759 4 1 0 1.074200 0.025994 -1.452829 5 1 0 1.669211 0.115088 0.174021 6 1 0 -1.136573 -0.095568 -0.737305 7 8 0 -1.957358 0.256366 1.055059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.267498 0.000000 3 N 1.338684 2.243797 0.000000 4 H 2.039609 3.154202 1.006618 0.000000 5 H 2.057498 2.490570 1.013143 1.734536 0.000000 6 H 1.056769 2.055998 2.045653 2.326858 2.957586 7 O 1.957001 1.478681 3.232735 3.941182 3.734728 6 7 6 H 0.000000 7 O 2.002527 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 36.8836387 5.4144955 4.8251024 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2846206032 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.29D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.005244 -0.022636 0.001977 Rot= 0.998585 -0.033508 -0.001064 0.041281 Ang= -6.10 deg. B after Tr= -0.001472 0.013793 -0.077514 Rot= 0.998448 -0.039458 -0.017567 0.035161 Ang= -6.39 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.028786279 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.065768251 0.000690746 0.006554405 2 8 -0.008364047 -0.008240321 -0.030091895 3 7 -0.000694622 0.001166981 0.001789043 4 1 0.000058860 -0.000055167 -0.000304823 5 1 -0.002772393 0.000109187 -0.001256688 6 1 -0.016035533 -0.010258973 -0.009627447 7 8 -0.037960517 0.016587548 0.032937404 ------------------------------------------------------------------- Cartesian Forces: Max 0.065768251 RMS 0.020333876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027546017 RMS 0.009886447 Search for a local minimum. Step number 6 out of a maximum of 37 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.01844 0.02413 0.03361 0.03931 Eigenvalues --- 0.10772 0.12613 0.16160 0.24448 0.27244 Eigenvalues --- 0.46614 0.46994 0.47831 1.581191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.84003212D-03 EMin= 2.37684118D-04 Quartic linear search produced a step of 1.93058. Iteration 1 RMS(Cart)= 0.11232538 RMS(Int)= 0.21177457 Iteration 2 RMS(Cart)= 0.10442882 RMS(Int)= 0.12229497 Iteration 3 RMS(Cart)= 0.10022366 RMS(Int)= 0.05006292 Iteration 4 RMS(Cart)= 0.04392995 RMS(Int)= 0.03491262 Iteration 5 RMS(Cart)= 0.00164980 RMS(Int)= 0.03482207 Iteration 6 RMS(Cart)= 0.00005280 RMS(Int)= 0.03482202 Iteration 7 RMS(Cart)= 0.00000236 RMS(Int)= 0.03482202 Iteration 8 RMS(Cart)= 0.00000011 RMS(Int)= 0.03482202 Iteration 1 RMS(Cart)= 0.00740878 RMS(Int)= 0.00910812 Iteration 2 RMS(Cart)= 0.00346206 RMS(Int)= 0.01017650 Iteration 3 RMS(Cart)= 0.00161124 RMS(Int)= 0.01127646 Iteration 4 RMS(Cart)= 0.00074845 RMS(Int)= 0.01187978 Iteration 5 RMS(Cart)= 0.00034736 RMS(Int)= 0.01217620 Iteration 6 RMS(Cart)= 0.00016115 RMS(Int)= 0.01231694 Iteration 7 RMS(Cart)= 0.00007475 RMS(Int)= 0.01238289 Iteration 8 RMS(Cart)= 0.00003467 RMS(Int)= 0.01241361 Iteration 9 RMS(Cart)= 0.00001608 RMS(Int)= 0.01242789 Iteration 10 RMS(Cart)= 0.00000746 RMS(Int)= 0.01243452 Iteration 11 RMS(Cart)= 0.00000346 RMS(Int)= 0.01243760 Iteration 12 RMS(Cart)= 0.00000160 RMS(Int)= 0.01243902 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.01243968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39522 -0.01748 0.15056 0.02570 0.18712 2.58235 R2 2.52975 -0.00312 -0.01003 -0.00630 -0.01633 2.51342 R3 1.99700 0.01865 -0.07188 0.02202 -0.06544 1.93156 R4 3.69820 0.02755 0.00001 0.00000 -0.00001 3.69819 R5 2.79430 0.00752 0.19430 0.04480 0.29753 3.09183 R6 1.90223 0.00031 0.00265 0.00014 0.00280 1.90503 R7 1.91456 -0.00292 0.01157 -0.00082 0.01075 1.92531 R8 3.78423 0.01155 0.10163 0.02448 0.20081 3.98504 A1 2.07384 0.00883 -0.04835 0.01768 0.00919 2.08302 A2 2.16682 -0.01646 0.09230 -0.02125 -0.03954 2.12728 A3 2.03861 0.00775 -0.05150 0.00367 -0.00965 2.02896 A4 1.58062 0.01838 -0.14380 -0.02819 -0.17028 1.41033 A5 2.09744 0.00047 0.01262 0.00700 0.01878 2.11622 A6 2.11948 -0.00094 -0.00685 -0.00610 -0.01380 2.10568 A7 2.06577 0.00048 -0.00663 0.00023 -0.00725 2.05853 A8 1.25934 0.00690 -0.03546 -0.01338 -0.08430 1.17503 A9 1.23178 -0.01091 0.00754 -0.00590 -0.06871 1.16307 D1 2.72655 -0.00356 -0.64144 -0.23913 -0.86515 1.86140 D2 -0.31681 -0.00560 -0.44276 -0.24061 -0.63751 -0.95432 D3 3.07236 -0.00031 -0.10377 -0.01726 -0.10491 2.96746 D4 -0.03494 -0.00060 -0.01724 -0.05660 -0.05777 -0.09271 D5 -0.16029 0.00021 -0.28833 -0.01738 -0.32178 -0.48207 D6 3.01560 -0.00009 -0.20179 -0.05672 -0.27465 2.74095 D7 0.24407 0.00357 0.34440 0.18629 0.49996 0.74403 D8 -2.80110 0.00147 0.53940 0.18408 0.71993 -2.08117 D9 0.14477 0.00560 0.19615 0.11007 0.22971 0.37449 D10 -0.18279 -0.00358 -0.25406 -0.14035 -0.36781 -0.55060 Item Value Threshold Converged? Maximum Force 0.023192 0.000450 NO RMS Force 0.006849 0.000300 NO Maximum Displacement 0.902174 0.001800 NO RMS Displacement 0.325428 0.001200 NO Predicted change in Energy=-5.861900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392222 -0.387458 -0.083593 2 8 0 -0.649497 -0.607800 1.240278 3 7 0 0.796756 0.085275 -0.446730 4 1 0 1.072403 0.118989 -1.415826 5 1 0 1.483238 0.358672 0.254705 6 1 0 -1.142518 -0.301455 -0.772381 7 8 0 -1.559016 0.733776 1.016983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366519 0.000000 3 N 1.330042 2.327659 0.000000 4 H 2.043638 3.247776 1.008099 0.000000 5 H 2.046584 2.540469 1.018830 1.736924 0.000000 6 H 1.022139 2.094686 2.004094 2.344498 2.895733 7 O 1.956998 1.636127 2.848275 3.636054 3.158652 6 7 6 H 0.000000 7 O 2.108790 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6107828 6.2040736 5.4253127 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.6984616725 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 9.26D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.073938 -0.090157 -0.041169 Rot= 0.989375 -0.087360 -0.005438 0.116082 Ang= -16.72 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.023708550 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023136608 0.042051718 0.089369335 2 8 -0.009600085 0.026744478 -0.055407374 3 7 0.007900418 -0.012023870 0.006933206 4 1 -0.002938539 0.003572228 -0.000492843 5 1 -0.005777618 -0.006238791 -0.003203757 6 1 -0.040115418 -0.019608459 -0.036037591 7 8 0.027394635 -0.034497304 -0.001160976 ------------------------------------------------------------------- Cartesian Forces: Max 0.089369335 RMS 0.030676129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047038362 RMS 0.015734659 Search for a local minimum. Step number 7 out of a maximum of 37 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 5.08D-03 DEPred=-5.86D-03 R=-8.66D-01 Trust test=-8.66D-01 RLast= 1.59D+00 DXMaxT set to 5.62D-01 ITU= -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01432 0.01914 0.02356 0.03542 0.03749 Eigenvalues --- 0.10775 0.12645 0.14437 0.23385 0.26566 Eigenvalues --- 0.46618 0.46936 0.47754 1.090961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.63255744D-03 EMin= 1.43206784D-02 Quartic linear search produced a step of -0.57005. Iteration 1 RMS(Cart)= 0.10715767 RMS(Int)= 0.05144878 Iteration 2 RMS(Cart)= 0.04902114 RMS(Int)= 0.01523579 Iteration 3 RMS(Cart)= 0.00295736 RMS(Int)= 0.01488191 Iteration 4 RMS(Cart)= 0.00001402 RMS(Int)= 0.01488190 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.01488190 Iteration 1 RMS(Cart)= 0.00322940 RMS(Int)= 0.00399436 Iteration 2 RMS(Cart)= 0.00147890 RMS(Int)= 0.00446279 Iteration 3 RMS(Cart)= 0.00067811 RMS(Int)= 0.00493827 Iteration 4 RMS(Cart)= 0.00031111 RMS(Int)= 0.00519581 Iteration 5 RMS(Cart)= 0.00014277 RMS(Int)= 0.00532091 Iteration 6 RMS(Cart)= 0.00006553 RMS(Int)= 0.00537966 Iteration 7 RMS(Cart)= 0.00003008 RMS(Int)= 0.00540690 Iteration 8 RMS(Cart)= 0.00001380 RMS(Int)= 0.00541945 Iteration 9 RMS(Cart)= 0.00000634 RMS(Int)= 0.00542523 Iteration 10 RMS(Cart)= 0.00000291 RMS(Int)= 0.00542788 Iteration 11 RMS(Cart)= 0.00000134 RMS(Int)= 0.00542910 Iteration 12 RMS(Cart)= 0.00000061 RMS(Int)= 0.00542966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58235 -0.04697 -0.10667 0.02825 -0.08223 2.50012 R2 2.51342 -0.00683 0.00931 -0.00542 0.00389 2.51730 R3 1.93156 0.04704 0.03730 0.04761 0.09242 2.02399 R4 3.69819 -0.01926 0.00000 0.00000 0.00001 3.69820 R5 3.09183 -0.02665 -0.16961 0.02695 -0.17296 2.91887 R6 1.90503 -0.00021 -0.00159 -0.00092 -0.00251 1.90252 R7 1.92531 -0.00777 -0.00613 -0.00393 -0.01005 1.91526 R8 3.98504 0.00092 -0.11447 0.12411 -0.02247 3.96256 A1 2.08302 -0.00248 -0.00524 0.03132 0.00082 2.08384 A2 2.12728 -0.00718 0.02254 -0.05753 0.00847 2.13575 A3 2.02896 0.01300 0.00550 0.05113 0.03103 2.05999 A4 1.41033 0.01247 0.09707 -0.01663 0.08545 1.49578 A5 2.11622 0.00025 -0.01070 0.00884 -0.00212 2.11411 A6 2.10568 -0.00297 0.00787 -0.01661 -0.00899 2.09669 A7 2.05853 0.00274 0.00413 0.00971 0.01359 2.07211 A8 1.17503 -0.01306 0.04806 -0.05926 0.00418 1.17922 A9 1.16307 -0.00061 0.03917 -0.03255 0.03349 1.19656 D1 1.86140 0.00813 0.49318 -0.08816 0.39888 2.26027 D2 -0.95432 -0.00631 0.36341 -0.18773 0.16591 -0.78841 D3 2.96746 -0.00153 0.05980 -0.01284 0.03642 3.00388 D4 -0.09271 -0.00194 0.03293 -0.04183 -0.01945 -0.11216 D5 -0.48207 0.00860 0.18343 0.06149 0.25547 -0.22660 D6 2.74095 0.00819 0.15656 0.03249 0.19960 2.94055 D7 0.74403 0.00285 -0.28500 0.12212 -0.14526 0.59877 D8 -2.08117 -0.00858 -0.41040 0.02814 -0.36996 -2.45113 D9 0.37449 0.01310 -0.13095 0.06932 -0.03954 0.33495 D10 -0.55060 0.00107 0.20967 -0.11341 0.09715 -0.45345 Item Value Threshold Converged? Maximum Force 0.045776 0.000450 NO RMS Force 0.015182 0.000300 NO Maximum Displacement 0.407049 0.001800 NO RMS Displacement 0.147996 0.001200 NO Predicted change in Energy=-6.840345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375162 -0.250690 -0.049436 2 8 0 -0.601975 -0.437270 1.240561 3 7 0 0.854171 0.058048 -0.459204 4 1 0 1.083450 0.090366 -1.438986 5 1 0 1.584592 0.244087 0.218349 6 1 0 -1.161516 -0.256268 -0.776595 7 8 0 -1.774417 0.551728 1.058746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323007 0.000000 3 N 1.332100 2.292358 0.000000 4 H 2.043213 3.209210 1.006770 0.000000 5 H 2.038909 2.508034 1.013510 1.738256 0.000000 6 H 1.071048 2.101134 2.064589 2.366176 2.963339 7 O 1.957001 1.544602 3.075284 3.823470 3.476183 6 7 6 H 0.000000 7 O 2.096898 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 26.3115303 5.6548607 5.0994536 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.6290972763 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 9.49D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.037627 -0.032455 -0.011431 Rot= 0.996098 -0.055620 -0.003582 0.068428 Ang= -10.13 deg. B after Tr= -0.043594 0.054982 0.025323 Rot= 0.998633 0.026986 0.003111 -0.044647 Ang= 5.99 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.036187875 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011030101 0.011767868 0.035706815 2 8 -0.008457923 0.005752425 -0.040897494 3 7 -0.003700389 -0.002410183 0.007313328 4 1 -0.001108914 0.001963486 -0.000895734 5 1 -0.002618085 -0.001638797 -0.001549169 6 1 -0.007352985 -0.013674936 -0.005146709 7 8 0.012208195 -0.001759864 0.005468963 ------------------------------------------------------------------- Cartesian Forces: Max 0.040897494 RMS 0.013544941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031908760 RMS 0.007924556 Search for a local minimum. Step number 8 out of a maximum of 37 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -7.40D-03 DEPred=-6.84D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.46D-01 DXNew= 9.4456D-01 2.8376D+00 Trust test= 1.08D+00 RLast= 9.46D-01 DXMaxT set to 9.45D-01 ITU= 1 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.01847 0.02341 0.03473 0.04173 Eigenvalues --- 0.10789 0.12696 0.15936 0.24485 0.28377 Eigenvalues --- 0.46662 0.47043 0.48518 0.960431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.12102138D-03 EMin= 6.27830191D-03 Quartic linear search produced a step of 0.28500. Iteration 1 RMS(Cart)= 0.09262167 RMS(Int)= 0.02085409 Iteration 2 RMS(Cart)= 0.01859307 RMS(Int)= 0.00940099 Iteration 3 RMS(Cart)= 0.00033850 RMS(Int)= 0.00938860 Iteration 4 RMS(Cart)= 0.00000411 RMS(Int)= 0.00938860 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00938860 Iteration 1 RMS(Cart)= 0.00190505 RMS(Int)= 0.00230602 Iteration 2 RMS(Cart)= 0.00087468 RMS(Int)= 0.00257633 Iteration 3 RMS(Cart)= 0.00040119 RMS(Int)= 0.00285048 Iteration 4 RMS(Cart)= 0.00018393 RMS(Int)= 0.00299878 Iteration 5 RMS(Cart)= 0.00008431 RMS(Int)= 0.00307070 Iteration 6 RMS(Cart)= 0.00003864 RMS(Int)= 0.00310442 Iteration 7 RMS(Cart)= 0.00001771 RMS(Int)= 0.00312003 Iteration 8 RMS(Cart)= 0.00000812 RMS(Int)= 0.00312722 Iteration 9 RMS(Cart)= 0.00000372 RMS(Int)= 0.00313051 Iteration 10 RMS(Cart)= 0.00000170 RMS(Int)= 0.00313203 Iteration 11 RMS(Cart)= 0.00000078 RMS(Int)= 0.00313272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50012 -0.03191 0.02990 -0.01350 0.01685 2.51697 R2 2.51730 -0.00884 -0.00355 -0.01241 -0.01595 2.50135 R3 2.02399 0.00881 0.00769 -0.02003 -0.01693 2.00706 R4 3.69820 -0.00507 0.00000 0.00000 -0.00001 3.69819 R5 2.91887 -0.00947 0.03550 -0.03221 0.02244 2.94131 R6 1.90252 0.00068 0.00008 0.00049 0.00057 1.90309 R7 1.91526 -0.00322 0.00020 -0.00441 -0.00421 1.91105 R8 3.96256 0.00124 0.05082 0.13275 0.20096 4.16353 A1 2.08384 -0.00074 0.00285 -0.00286 0.01051 2.09435 A2 2.13575 -0.00410 -0.00885 -0.01064 -0.04259 2.09316 A3 2.05999 0.00511 0.00609 0.01773 0.03474 2.09473 A4 1.49578 0.01098 -0.02418 0.01632 -0.01357 1.48222 A5 2.11411 -0.00043 0.00475 0.00288 0.00669 2.12079 A6 2.09669 -0.00055 -0.00649 -0.00621 -0.01365 2.08304 A7 2.07211 0.00100 0.00181 0.00503 0.00589 2.07801 A8 1.17922 -0.00367 -0.02283 -0.05575 -0.08633 1.09289 A9 1.19656 -0.00854 -0.01004 -0.04628 -0.07253 1.12403 D1 2.26027 -0.00366 -0.13289 -0.09969 -0.23561 2.02466 D2 -0.78841 -0.00741 -0.13440 -0.15518 -0.28200 -1.07042 D3 3.00388 0.00023 -0.01952 0.05605 0.04147 3.04534 D4 -0.11216 -0.00076 -0.02201 -0.02322 -0.04024 -0.15240 D5 -0.22660 0.00334 -0.01890 0.10768 0.08380 -0.14280 D6 2.94055 0.00235 -0.02139 0.02841 0.00209 2.94264 D7 0.59877 0.00420 0.10109 0.09140 0.17008 0.76885 D8 -2.45113 0.00078 0.09974 0.03766 0.12491 -2.32622 D9 0.33495 0.00604 0.05420 0.04726 0.08361 0.41856 D10 -0.45345 -0.00126 -0.07714 -0.08017 -0.15521 -0.60866 Item Value Threshold Converged? Maximum Force 0.031074 0.000450 NO RMS Force 0.007961 0.000300 NO Maximum Displacement 0.300298 0.001800 NO RMS Displacement 0.106898 0.001200 NO Predicted change in Energy=-3.614879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386970 -0.300699 -0.078212 2 8 0 -0.652215 -0.524194 1.207755 3 7 0 0.831468 0.059015 -0.449811 4 1 0 1.078894 0.154225 -1.421361 5 1 0 1.517120 0.290282 0.256652 6 1 0 -1.163648 -0.370074 -0.799315 7 8 0 -1.615507 0.691444 1.077727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.331921 0.000000 3 N 1.323659 2.299777 0.000000 4 H 2.039550 3.220131 1.007072 0.000000 5 H 2.021621 2.504791 1.011283 1.739622 0.000000 6 H 1.062088 2.076932 2.070449 2.385545 2.955952 7 O 1.956998 1.556474 2.953138 3.714006 3.263195 6 7 6 H 0.000000 7 O 2.203243 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 23.0286387 5.9069630 5.3563708 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.8738746466 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 9.08D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.027385 -0.016534 -0.017072 Rot= 0.998815 -0.027076 -0.003618 0.040270 Ang= -5.58 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.039596111 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005968518 0.020561085 0.047570384 2 8 -0.000522070 0.009641646 -0.028289555 3 7 -0.000609997 -0.004792435 0.002979399 4 1 -0.001205377 0.002222511 -0.000520795 5 1 -0.000808091 -0.001916229 -0.000447764 6 1 -0.009864419 -0.009789837 -0.012653484 7 8 0.018978473 -0.015926741 -0.008638185 ------------------------------------------------------------------- Cartesian Forces: Max 0.047570384 RMS 0.014960235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025640704 RMS 0.007327951 Search for a local minimum. Step number 9 out of a maximum of 37 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -3.41D-03 DEPred=-3.61D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 1.5886D+00 1.5847D+00 Trust test= 9.43D-01 RLast= 5.28D-01 DXMaxT set to 1.58D+00 ITU= 1 1 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01181 0.01806 0.02179 0.03125 0.04525 Eigenvalues --- 0.10739 0.12640 0.13674 0.24384 0.29811 Eigenvalues --- 0.46693 0.47129 0.48849 0.628051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.99955098D-03 EMin= 1.18080786D-02 Quartic linear search produced a step of 0.26884. Iteration 1 RMS(Cart)= 0.04354927 RMS(Int)= 0.00372875 Iteration 2 RMS(Cart)= 0.00254163 RMS(Int)= 0.00232310 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00232307 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00232307 Iteration 1 RMS(Cart)= 0.00034650 RMS(Int)= 0.00042469 Iteration 2 RMS(Cart)= 0.00015974 RMS(Int)= 0.00047452 Iteration 3 RMS(Cart)= 0.00007363 RMS(Int)= 0.00052535 Iteration 4 RMS(Cart)= 0.00003393 RMS(Int)= 0.00055301 Iteration 5 RMS(Cart)= 0.00001564 RMS(Int)= 0.00056651 Iteration 6 RMS(Cart)= 0.00000721 RMS(Int)= 0.00057287 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00057584 Iteration 8 RMS(Cart)= 0.00000153 RMS(Int)= 0.00057721 Iteration 9 RMS(Cart)= 0.00000071 RMS(Int)= 0.00057784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51697 -0.02564 0.00453 -0.05730 -0.05240 2.46456 R2 2.50135 -0.00420 -0.00429 -0.00334 -0.00763 2.49372 R3 2.00706 0.01546 -0.00455 0.04834 0.04421 2.05127 R4 3.69819 -0.01605 -0.00000 0.00000 0.00000 3.69819 R5 2.94131 -0.01013 0.00603 -0.07285 -0.06249 2.87882 R6 1.90309 0.00042 0.00015 0.00005 0.00020 1.90329 R7 1.91105 -0.00130 -0.00113 -0.00204 -0.00317 1.90788 R8 4.16353 -0.00232 0.05403 0.15773 0.21359 4.37711 A1 2.09435 -0.00228 0.00283 -0.00945 -0.00792 2.08644 A2 2.09316 0.00143 -0.01145 0.03922 0.02349 2.11665 A3 2.09473 0.00103 0.00934 -0.02511 -0.01735 2.07737 A4 1.48222 0.00353 -0.00365 0.04439 0.04028 1.52250 A5 2.12079 -0.00050 0.00180 -0.00512 -0.00498 2.11581 A6 2.08304 -0.00032 -0.00367 -0.00309 -0.00842 2.07462 A7 2.07801 0.00079 0.00158 0.00452 0.00442 2.08243 A8 1.09289 -0.00718 -0.02321 -0.06948 -0.09209 1.00080 A9 1.12403 -0.00138 -0.01950 -0.02220 -0.04572 1.07831 D1 2.02466 0.00046 -0.06334 0.06456 -0.00038 2.02428 D2 -1.07042 -0.00430 -0.07581 -0.05027 -0.12694 -1.19736 D3 3.04534 -0.00037 0.01115 0.06546 0.07812 3.12347 D4 -0.15240 -0.00109 -0.01082 -0.01160 -0.02068 -0.17308 D5 -0.14280 0.00440 0.02253 0.18212 0.20291 0.06011 D6 2.94264 0.00368 0.00056 0.10506 0.10410 3.04674 D7 0.76885 0.00338 0.04573 0.00461 0.04438 0.81323 D8 -2.32622 -0.00128 0.03358 -0.11066 -0.08178 -2.40800 D9 0.41856 0.00465 0.02248 0.00078 0.01844 0.43700 D10 -0.60866 0.00238 -0.04173 0.00361 -0.03895 -0.64761 Item Value Threshold Converged? Maximum Force 0.023172 0.000450 NO RMS Force 0.006121 0.000300 NO Maximum Displacement 0.135501 0.001800 NO RMS Displacement 0.045181 0.001200 NO Predicted change in Energy=-2.856329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396796 -0.283582 -0.077903 2 8 0 -0.657513 -0.494021 1.182516 3 7 0 0.828811 0.041529 -0.443398 4 1 0 1.061810 0.194526 -1.411237 5 1 0 1.505994 0.269106 0.269999 6 1 0 -1.150131 -0.441778 -0.843241 7 8 0 -1.583033 0.714220 1.116700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.304191 0.000000 3 N 1.319621 2.267062 0.000000 4 H 2.033199 3.187118 1.007178 0.000000 5 H 2.011743 2.468970 1.009605 1.740522 0.000000 6 H 1.085486 2.085447 2.075975 2.370693 2.966421 7 O 1.956998 1.523406 2.950154 3.695367 3.233746 6 7 6 H 0.000000 7 O 2.316269 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 24.0019816 5.9186350 5.4504596 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9024481257 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.64D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.002293 0.012791 0.002829 Rot= 0.999926 -0.005440 -0.003314 0.010380 Ang= -1.40 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.042342782 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014194076 0.015004464 0.017647309 2 8 0.001916090 -0.004313231 -0.002336272 3 7 0.001557873 -0.001320771 -0.001187012 4 1 0.000103605 0.000925725 -0.000417356 5 1 0.000392703 -0.000194455 0.000263391 6 1 -0.000866711 -0.002073114 0.000324308 7 8 0.011090517 -0.008028617 -0.014294369 ------------------------------------------------------------------- Cartesian Forces: Max 0.017647309 RMS 0.007462898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011453407 RMS 0.003211487 Search for a local minimum. Step number 10 out of a maximum of 37 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.75D-03 DEPred=-2.86D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 2.6652D+00 1.1723D+00 Trust test= 9.62D-01 RLast= 3.91D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.01798 0.02126 0.03148 0.05384 Eigenvalues --- 0.10757 0.12660 0.14222 0.24382 0.29424 Eigenvalues --- 0.46707 0.47114 0.48962 0.586681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.78416819D-04 EMin= 1.11501496D-02 Quartic linear search produced a step of 0.04801. Iteration 1 RMS(Cart)= 0.02073959 RMS(Int)= 0.00063488 Iteration 2 RMS(Cart)= 0.00057335 RMS(Int)= 0.00034011 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00034011 Iteration 1 RMS(Cart)= 0.00004642 RMS(Int)= 0.00005615 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00006273 Iteration 3 RMS(Cart)= 0.00000974 RMS(Int)= 0.00006940 Iteration 4 RMS(Cart)= 0.00000446 RMS(Int)= 0.00007300 Iteration 5 RMS(Cart)= 0.00000204 RMS(Int)= 0.00007475 Iteration 6 RMS(Cart)= 0.00000094 RMS(Int)= 0.00007557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46456 -0.00404 -0.00252 -0.00370 -0.00615 2.45842 R2 2.49372 0.00213 -0.00037 0.00094 0.00057 2.49429 R3 2.05127 0.00307 0.00212 -0.00192 0.00008 2.05135 R4 3.69819 -0.01145 0.00000 0.00000 -0.00000 3.69819 R5 2.87882 -0.00086 -0.00300 0.03756 0.03496 2.91378 R6 1.90329 0.00057 0.00001 0.00163 0.00164 1.90493 R7 1.90788 0.00041 -0.00015 0.00142 0.00127 1.90915 R8 4.37711 -0.00621 0.01026 -0.00371 0.00696 4.38407 A1 2.08644 -0.00029 -0.00038 0.01417 0.01340 2.09984 A2 2.11665 0.00180 0.00113 -0.02905 -0.02877 2.08788 A3 2.07737 -0.00172 -0.00083 0.01143 0.01020 2.08758 A4 1.52250 -0.00432 0.00193 -0.01341 -0.01158 1.51092 A5 2.11581 0.00017 -0.00024 -0.00205 -0.00268 2.11313 A6 2.07462 -0.00006 -0.00040 -0.00045 -0.00124 2.07338 A7 2.08243 -0.00016 0.00021 -0.00323 -0.00342 2.07901 A8 1.00080 -0.00279 -0.00442 0.00153 -0.00301 0.99779 A9 1.07831 0.00209 -0.00220 -0.01478 -0.01752 1.06079 D1 2.02428 0.00004 -0.00002 0.00537 0.00514 2.02942 D2 -1.19736 -0.00322 -0.00609 -0.04451 -0.04999 -1.24734 D3 3.12347 -0.00085 0.00375 0.03362 0.03718 -3.12254 D4 -0.17308 -0.00125 -0.00099 -0.00937 -0.01048 -0.18356 D5 0.06011 0.00218 0.00974 0.08424 0.09410 0.15421 D6 3.04674 0.00178 0.00500 0.04125 0.04644 3.09318 D7 0.81323 0.00419 0.00213 0.03141 0.03272 0.84595 D8 -2.40800 0.00101 -0.00393 -0.01808 -0.02186 -2.42985 D9 0.43700 0.00092 0.00089 0.02005 0.02069 0.45769 D10 -0.64761 -0.00031 -0.00187 -0.03081 -0.03278 -0.68039 Item Value Threshold Converged? Maximum Force 0.003445 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.061800 0.001800 NO RMS Displacement 0.020837 0.001200 NO Predicted change in Energy=-2.379726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394492 -0.277117 -0.074405 2 8 0 -0.665732 -0.502298 1.177858 3 7 0 0.833582 0.034508 -0.444439 4 1 0 1.053185 0.227230 -1.409212 5 1 0 1.516164 0.251730 0.267992 6 1 0 -1.150014 -0.468633 -0.829973 7 8 0 -1.583550 0.734581 1.105615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.300938 0.000000 3 N 1.319924 2.273312 0.000000 4 H 2.032694 3.190583 1.008045 0.000000 5 H 2.011845 2.481347 1.010279 1.740105 0.000000 6 H 1.085529 2.065683 2.082411 2.381980 2.972029 7 O 1.956998 1.541908 2.955553 3.678876 3.246996 6 7 6 H 0.000000 7 O 2.319952 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 23.6117756 5.9183220 5.4198585 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6202872267 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.59D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001442 -0.000437 -0.002943 Rot= 0.999992 -0.000335 0.001885 0.003462 Ang= -0.45 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.042504523 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017871268 0.011513963 0.014952592 2 8 0.000630732 0.000628965 0.002114941 3 7 0.001598760 -0.000014933 -0.000666139 4 1 0.000008875 0.000007903 0.000203922 5 1 -0.000180235 0.000359856 -0.000007274 6 1 0.000494698 0.000685977 -0.001832957 7 8 0.015318438 -0.013181732 -0.014765085 ------------------------------------------------------------------- Cartesian Forces: Max 0.017871268 RMS 0.007911712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013783668 RMS 0.003655225 Search for a local minimum. Step number 11 out of a maximum of 37 on scan point 17 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -1.62D-04 DEPred=-2.38D-04 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 2.6652D+00 4.3450D-01 Trust test= 6.80D-01 RLast= 1.45D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01024 0.01906 0.02420 0.03153 0.06551 Eigenvalues --- 0.10762 0.12683 0.13636 0.24466 0.29266 Eigenvalues --- 0.46737 0.46912 0.47973 0.614781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.85226276D-05 EMin= 1.02354587D-02 Quartic linear search produced a step of -0.24485. Iteration 1 RMS(Cart)= 0.00557945 RMS(Int)= 0.00007714 Iteration 2 RMS(Cart)= 0.00002918 RMS(Int)= 0.00007003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007003 Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00001153 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00001288 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001425 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45842 -0.00074 0.00150 -0.00158 -0.00007 2.45834 R2 2.49429 0.00154 -0.00014 0.00405 0.00391 2.49821 R3 2.05135 0.00227 -0.00002 0.00340 0.00343 2.05478 R4 3.69819 -0.01378 0.00000 0.00000 0.00001 3.69820 R5 2.91378 -0.00538 -0.00856 0.00458 -0.00408 2.90970 R6 1.90493 -0.00019 -0.00040 0.00012 -0.00028 1.90465 R7 1.90915 -0.00005 -0.00031 0.00014 -0.00017 1.90898 R8 4.38407 -0.00517 -0.00170 0.01835 0.01655 4.40062 A1 2.09984 -0.00234 -0.00328 -0.00181 -0.00503 2.09481 A2 2.08788 0.00431 0.00705 0.00825 0.01548 2.10335 A3 2.08758 -0.00217 -0.00250 -0.00726 -0.00970 2.07788 A4 1.51092 -0.00481 0.00284 -0.00127 0.00161 1.51253 A5 2.11313 0.00010 0.00066 -0.00036 0.00037 2.11351 A6 2.07338 -0.00014 0.00030 -0.00185 -0.00147 2.07191 A7 2.07901 -0.00002 0.00084 -0.00107 -0.00016 2.07885 A8 0.99779 -0.00441 0.00074 -0.00780 -0.00701 0.99079 A9 1.06079 0.00388 0.00429 -0.00145 0.00291 1.06370 D1 2.02942 -0.00068 -0.00126 -0.00039 -0.00161 2.02781 D2 -1.24734 -0.00252 0.01224 -0.00795 0.00416 -1.24318 D3 -3.12254 -0.00064 -0.00910 0.00867 -0.00040 -3.12294 D4 -0.18356 -0.00100 0.00257 -0.01004 -0.00746 -0.19102 D5 0.15421 0.00070 -0.02304 0.01503 -0.00803 0.14618 D6 3.09318 0.00034 -0.01137 -0.00368 -0.01508 3.07810 D7 0.84595 0.00309 -0.00801 0.00565 -0.00217 0.84379 D8 -2.42985 0.00125 0.00535 -0.00144 0.00389 -2.42597 D9 0.45769 -0.00073 -0.00507 -0.00185 -0.00688 0.45081 D10 -0.68039 0.00028 0.00803 0.00088 0.00893 -0.67146 Item Value Threshold Converged? Maximum Force 0.001543 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.016497 0.001800 NO RMS Displacement 0.005587 0.001200 NO Predicted change in Energy=-3.940302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397333 -0.279843 -0.074050 2 8 0 -0.663384 -0.501186 1.179969 3 7 0 0.832827 0.032218 -0.444180 4 1 0 1.053643 0.222568 -1.408991 5 1 0 1.511763 0.257641 0.269058 6 1 0 -1.147876 -0.465072 -0.838702 7 8 0 -1.580498 0.733674 1.110332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.300899 0.000000 3 N 1.321995 2.271789 0.000000 4 H 2.034654 3.189783 1.007895 0.000000 5 H 2.012774 2.477264 1.010187 1.739814 0.000000 6 H 1.087344 2.076312 2.079934 2.375871 2.970374 7 O 1.957002 1.539749 2.955111 3.680613 3.239819 6 7 6 H 0.000000 7 O 2.328709 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 23.6172700 5.9169991 5.4254977 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6202434049 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.64D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000100 -0.001987 0.001776 Rot= 1.000000 0.000034 -0.000805 0.000262 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.042545850 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015131595 0.012852823 0.013578169 2 8 -0.000009242 -0.000302834 0.001164426 3 7 0.000095116 -0.000395966 -0.000082806 4 1 -0.000029813 0.000115302 0.000074323 5 1 -0.000023964 0.000181383 0.000007507 6 1 0.000330638 0.000162529 0.000174590 7 8 0.014768860 -0.012613236 -0.014916210 ------------------------------------------------------------------- Cartesian Forces: Max 0.015131595 RMS 0.007496263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013169231 RMS 0.003454433 Search for a local minimum. Step number 12 out of a maximum of 37 on scan point 17 out of 21 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 9 10 11 12 DE= -4.13D-05 DEPred=-3.94D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 2.6652D+00 1.0622D-01 Trust test= 1.05D+00 RLast= 3.54D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 -1 0 0 1 1 1 0 Eigenvalues --- 0.01022 0.01818 0.02357 0.03199 0.06928 Eigenvalues --- 0.10776 0.12671 0.13068 0.24384 0.29468 Eigenvalues --- 0.46727 0.47104 0.48888 0.585251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-6.26752709D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15017 -0.15017 Iteration 1 RMS(Cart)= 0.00237803 RMS(Int)= 0.00001332 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000902 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45834 -0.00119 -0.00001 0.00158 0.00158 2.45992 R2 2.49821 0.00002 0.00059 -0.00039 0.00020 2.49841 R3 2.05478 0.00173 0.00051 -0.00113 -0.00061 2.05417 R4 3.69820 -0.01317 0.00000 0.00000 -0.00000 3.69819 R5 2.90970 -0.00487 -0.00061 0.00196 0.00134 2.91105 R6 1.90465 -0.00006 -0.00004 -0.00005 -0.00009 1.90455 R7 1.90898 0.00003 -0.00003 0.00005 0.00003 1.90900 R8 4.40062 -0.00595 0.00249 -0.00057 0.00192 4.40255 A1 2.09481 -0.00172 -0.00076 0.00021 -0.00054 2.09426 A2 2.10335 0.00316 0.00232 -0.00150 0.00082 2.10417 A3 2.07788 -0.00166 -0.00146 0.00122 -0.00024 2.07764 A4 1.51253 -0.00455 0.00024 -0.00127 -0.00103 1.51150 A5 2.11351 -0.00001 0.00006 -0.00062 -0.00059 2.11292 A6 2.07191 -0.00001 -0.00022 -0.00069 -0.00094 2.07097 A7 2.07885 -0.00002 -0.00002 -0.00084 -0.00089 2.07796 A8 0.99079 -0.00378 -0.00105 0.00019 -0.00086 0.98992 A9 1.06370 0.00329 0.00044 -0.00041 0.00002 1.06373 D1 2.02781 -0.00077 -0.00024 -0.00172 -0.00196 2.02585 D2 -1.24318 -0.00287 0.00062 -0.00229 -0.00166 -1.24484 D3 -3.12294 -0.00075 -0.00006 0.00508 0.00501 -3.11793 D4 -0.19102 -0.00101 -0.00112 -0.00675 -0.00787 -0.19889 D5 0.14618 0.00096 -0.00121 0.00584 0.00463 0.15081 D6 3.07810 0.00071 -0.00227 -0.00599 -0.00825 3.06984 D7 0.84379 0.00322 -0.00033 0.00156 0.00123 0.84502 D8 -2.42597 0.00113 0.00058 0.00092 0.00151 -2.42446 D9 0.45081 -0.00025 -0.00103 0.00071 -0.00032 0.45049 D10 -0.67146 -0.00029 0.00134 -0.00196 -0.00062 -0.67208 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.005826 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-3.083908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397617 -0.281385 -0.074585 2 8 0 -0.663894 -0.502787 1.180241 3 7 0 0.833141 0.029395 -0.444188 4 1 0 1.053104 0.223844 -1.408325 5 1 0 1.509590 0.260433 0.269636 6 1 0 -1.147766 -0.465094 -0.839529 7 8 0 -1.577415 0.735595 1.110183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.301733 0.000000 3 N 1.322102 2.272245 0.000000 4 H 2.034382 3.190101 1.007847 0.000000 5 H 2.012335 2.477042 1.010201 1.739331 0.000000 6 H 1.087020 2.077263 2.079616 2.375288 2.969541 7 O 1.957000 1.540460 2.953907 3.677554 3.234486 6 7 6 H 0.000000 7 O 2.329727 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5550069 5.9207271 5.4274612 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6011154242 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000943 -0.002336 -0.000226 Rot= 1.000000 -0.000136 -0.000071 0.000788 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.042550132 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015047165 0.013044149 0.014397574 2 8 -0.000077511 -0.000041836 0.000494542 3 7 0.000008963 -0.000265970 0.000004406 4 1 -0.000021334 0.000111966 -0.000007069 5 1 0.000029175 0.000063453 0.000021416 6 1 0.000152219 0.000007987 0.000112501 7 8 0.014955653 -0.012919748 -0.015023368 ------------------------------------------------------------------- Cartesian Forces: Max 0.015047165 RMS 0.007623671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013361347 RMS 0.003498891 Search for a local minimum. Step number 13 out of a maximum of 37 on scan point 17 out of 21 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 9 10 11 12 13 DE= -4.28D-06 DEPred=-3.08D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 2.6652D+00 4.2511D-02 Trust test= 1.39D+00 RLast= 1.42D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 -1 0 0 1 1 1 0 Eigenvalues --- 0.00804 0.01400 0.02649 0.03195 0.07026 Eigenvalues --- 0.10776 0.12691 0.14140 0.24252 0.28951 Eigenvalues --- 0.46732 0.47152 0.49099 0.500741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-3.05784600D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05686 -1.12722 0.07036 Iteration 1 RMS(Cart)= 0.00214510 RMS(Int)= 0.00002156 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00001895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001895 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45992 -0.00175 0.00167 -0.00057 0.00110 2.46102 R2 2.49841 -0.00001 -0.00006 0.00032 0.00026 2.49867 R3 2.05417 0.00196 -0.00089 0.00033 -0.00056 2.05361 R4 3.69819 -0.01336 -0.00001 0.00000 -0.00000 3.69819 R5 2.91105 -0.00504 0.00171 -0.00136 0.00036 2.91141 R6 1.90455 0.00002 -0.00008 0.00019 0.00011 1.90466 R7 1.90900 0.00005 0.00004 0.00012 0.00016 1.90916 R8 4.40255 -0.00604 0.00087 0.00096 0.00183 4.40438 A1 2.09426 -0.00167 -0.00022 -0.00012 -0.00034 2.09393 A2 2.10417 0.00308 -0.00022 0.00036 0.00013 2.10430 A3 2.07764 -0.00163 0.00043 -0.00041 0.00003 2.07766 A4 1.51150 -0.00440 -0.00120 0.00070 -0.00049 1.51101 A5 2.11292 -0.00002 -0.00064 -0.00033 -0.00103 2.11189 A6 2.07097 0.00001 -0.00089 0.00020 -0.00074 2.07023 A7 2.07796 -0.00001 -0.00092 -0.00024 -0.00122 2.07674 A8 0.98992 -0.00382 -0.00042 -0.00041 -0.00082 0.98910 A9 1.06373 0.00319 -0.00018 -0.00010 -0.00028 1.06344 D1 2.02585 -0.00077 -0.00196 0.00168 -0.00028 2.02557 D2 -1.24484 -0.00292 -0.00204 0.00013 -0.00191 -1.24675 D3 -3.11793 -0.00079 0.00532 0.00277 0.00809 -3.10983 D4 -0.19889 -0.00093 -0.00780 0.00083 -0.00696 -0.20585 D5 0.15081 0.00098 0.00546 0.00424 0.00969 0.16050 D6 3.06984 0.00084 -0.00766 0.00230 -0.00536 3.06448 D7 0.84502 0.00324 0.00145 -0.00047 0.00097 0.84599 D8 -2.42446 0.00110 0.00132 -0.00199 -0.00067 -2.42513 D9 0.45049 -0.00013 0.00014 -0.00012 0.00002 0.45051 D10 -0.67208 -0.00024 -0.00128 0.00027 -0.00101 -0.67309 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.006291 0.001800 NO RMS Displacement 0.002147 0.001200 NO Predicted change in Energy=-1.406770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397776 -0.282381 -0.074953 2 8 0 -0.664520 -0.503270 1.180468 3 7 0 0.833804 0.026066 -0.444261 4 1 0 1.052047 0.226692 -1.407584 5 1 0 1.508421 0.261676 0.269918 6 1 0 -1.147514 -0.466094 -0.839878 7 8 0 -1.575320 0.737311 1.109725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.302316 0.000000 3 N 1.322239 2.272645 0.000000 4 H 2.033973 3.190213 1.007904 0.000000 5 H 2.012094 2.477078 1.010284 1.738825 0.000000 6 H 1.086724 2.077610 2.079508 2.374934 2.969055 7 O 1.956999 1.540650 2.953747 3.674321 3.231248 6 7 6 H 0.000000 7 O 2.330698 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5252370 5.9219274 5.4279618 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5883809346 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.66D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000772 -0.002119 -0.000217 Rot= 1.000000 0.000067 0.000007 0.000683 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.042551712 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014972205 0.013067302 0.015014387 2 8 -0.000054321 0.000039150 0.000097924 3 7 -0.000052412 -0.000028210 0.000017551 4 1 -0.000000997 0.000027119 -0.000019940 5 1 0.000008816 -0.000018085 0.000014727 6 1 0.000001815 -0.000017597 0.000013803 7 8 0.015069303 -0.013069680 -0.015138451 ------------------------------------------------------------------- Cartesian Forces: Max 0.015138451 RMS 0.007707283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013513600 RMS 0.003537362 Search for a local minimum. Step number 14 out of a maximum of 37 on scan point 17 out of 21 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 9 10 11 12 13 14 DE= -1.58D-06 DEPred=-1.41D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 2.6652D+00 4.7625D-02 Trust test= 1.12D+00 RLast= 1.59D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 -1 0 0 1 1 1 0 Eigenvalues --- 0.00775 0.01396 0.02591 0.03154 0.06862 Eigenvalues --- 0.10778 0.12699 0.14071 0.24276 0.29303 Eigenvalues --- 0.45785 0.47156 0.47607 0.499691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-4.39790072D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20990 -0.37137 0.15442 0.00705 Iteration 1 RMS(Cart)= 0.00035558 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000281 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46102 -0.00210 -0.00002 0.00026 0.00024 2.46126 R2 2.49867 -0.00005 -0.00001 -0.00010 -0.00011 2.49856 R3 2.05361 0.00217 -0.00004 0.00005 0.00001 2.05362 R4 3.69819 -0.01351 0.00000 0.00000 -0.00000 3.69819 R5 2.91141 -0.00509 -0.00011 -0.00011 -0.00022 2.91119 R6 1.90466 0.00002 0.00004 0.00003 0.00006 1.90473 R7 1.90916 0.00001 0.00003 0.00000 0.00003 1.90919 R8 4.40438 -0.00610 -0.00004 -0.00006 -0.00010 4.40428 A1 2.09393 -0.00166 0.00005 -0.00005 0.00000 2.09393 A2 2.10430 0.00305 -0.00021 0.00004 -0.00018 2.10412 A3 2.07766 -0.00162 0.00011 0.00006 0.00017 2.07784 A4 1.51101 -0.00435 0.00005 -0.00005 0.00001 1.51101 A5 2.11189 0.00000 -0.00013 0.00009 -0.00003 2.11186 A6 2.07023 -0.00001 0.00001 -0.00014 -0.00013 2.07010 A7 2.07674 0.00001 -0.00011 0.00005 -0.00006 2.07668 A8 0.98910 -0.00386 0.00002 0.00002 0.00004 0.98914 A9 1.06344 0.00315 -0.00008 0.00014 0.00005 1.06349 D1 2.02557 -0.00079 0.00027 -0.00029 -0.00002 2.02555 D2 -1.24675 -0.00294 -0.00016 0.00015 -0.00001 -1.24676 D3 -3.10983 -0.00087 0.00089 0.00049 0.00138 -3.10845 D4 -0.20585 -0.00087 -0.00014 0.00050 0.00037 -0.20548 D5 0.16050 0.00091 0.00134 0.00005 0.00139 0.16189 D6 3.06448 0.00090 0.00031 0.00006 0.00037 3.06486 D7 0.84599 0.00328 0.00002 -0.00011 -0.00009 0.84590 D8 -2.42513 0.00114 -0.00041 0.00033 -0.00008 -2.42521 D9 0.45051 -0.00006 0.00010 -0.00005 0.00005 0.45056 D10 -0.67309 -0.00020 -0.00018 0.00004 -0.00014 -0.67322 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-8.353615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3023 -DE/DX = -0.0021 ! ! R2 R(1,3) 1.3222 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0867 -DE/DX = 0.0022 ! ! R4 R(1,7) 1.957 -DE/DX = -0.0135 ! ! R5 R(2,7) 1.5407 -DE/DX = -0.0051 ! ! R6 R(3,4) 1.0079 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0103 -DE/DX = 0.0 ! ! R8 R(6,7) 2.3307 -DE/DX = -0.0061 ! ! A1 A(2,1,3) 119.9731 -DE/DX = -0.0017 ! ! A2 A(2,1,6) 120.5676 -DE/DX = 0.0031 ! ! A3 A(3,1,6) 119.0414 -DE/DX = -0.0016 ! ! A4 A(1,2,7) 86.5743 -DE/DX = -0.0044 ! ! A5 A(1,3,4) 121.0022 -DE/DX = 0.0 ! ! A6 A(1,3,5) 118.6152 -DE/DX = 0.0 ! ! A7 A(4,3,5) 118.9883 -DE/DX = 0.0 ! ! A8 A(1,6,7) 56.6713 -DE/DX = -0.0039 ! ! A9 A(2,7,6) 60.9307 -DE/DX = 0.0031 ! ! D1 D(3,1,2,7) 116.0566 -DE/DX = -0.0008 ! ! D2 D(6,1,2,7) -71.4337 -DE/DX = -0.0029 ! ! D3 D(2,1,3,4) -178.1803 -DE/DX = -0.0009 ! ! D4 D(2,1,3,5) -11.7943 -DE/DX = -0.0009 ! ! D5 D(6,1,3,4) 9.1958 -DE/DX = 0.0009 ! ! D6 D(6,1,3,5) 175.5819 -DE/DX = 0.0009 ! ! D7 D(2,1,6,7) 48.4717 -DE/DX = 0.0033 ! ! D8 D(3,1,6,7) -138.9495 -DE/DX = 0.0011 ! ! D9 D(1,2,7,6) 25.8122 -DE/DX = -0.0001 ! ! D10 D(1,6,7,2) -38.5651 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02142955 RMS(Int)= 0.03574073 Iteration 2 RMS(Cart)= 0.00666433 RMS(Int)= 0.03454495 Iteration 3 RMS(Cart)= 0.00013960 RMS(Int)= 0.03454457 Iteration 4 RMS(Cart)= 0.00000632 RMS(Int)= 0.03454457 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.03454457 Iteration 1 RMS(Cart)= 0.01283295 RMS(Int)= 0.01593963 Iteration 2 RMS(Cart)= 0.00588207 RMS(Int)= 0.01780741 Iteration 3 RMS(Cart)= 0.00271041 RMS(Int)= 0.01972338 Iteration 4 RMS(Cart)= 0.00125193 RMS(Int)= 0.02077100 Iteration 5 RMS(Cart)= 0.00057889 RMS(Int)= 0.02128441 Iteration 6 RMS(Cart)= 0.00026782 RMS(Int)= 0.02152762 Iteration 7 RMS(Cart)= 0.00012393 RMS(Int)= 0.02164134 Iteration 8 RMS(Cart)= 0.00005735 RMS(Int)= 0.02169421 Iteration 9 RMS(Cart)= 0.00002654 RMS(Int)= 0.02171873 Iteration 10 RMS(Cart)= 0.00001229 RMS(Int)= 0.02173009 Iteration 11 RMS(Cart)= 0.00000569 RMS(Int)= 0.02173535 Iteration 12 RMS(Cart)= 0.00000263 RMS(Int)= 0.02173779 Iteration 13 RMS(Cart)= 0.00000122 RMS(Int)= 0.02173891 Iteration 14 RMS(Cart)= 0.00000056 RMS(Int)= 0.02173944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423480 -0.275498 -0.054956 2 8 0 -0.644002 -0.507066 1.185984 3 7 0 0.808097 0.033403 -0.423692 4 1 0 1.026142 0.236799 -1.386514 5 1 0 1.482734 0.267382 0.291030 6 1 0 -1.163297 -0.472743 -0.861184 7 8 0 -1.477051 0.717722 1.042768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.281478 0.000000 3 N 1.322183 2.234224 0.000000 4 H 2.033937 3.156020 1.007938 0.000000 5 H 2.011983 2.433869 1.010301 1.738840 0.000000 6 H 1.111863 2.112283 2.081821 2.360734 2.979407 7 O 1.817001 1.488148 2.800125 3.521175 3.086785 6 7 6 H 0.000000 7 O 2.267307 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2011932 6.4696803 5.8811827 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.5625639175 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.93D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.030382 -0.012614 -0.014002 Rot= 0.999993 0.003033 -0.001271 0.001944 Ang= 0.44 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.046965316 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019363214 0.020977537 -0.022937717 2 8 -0.003633893 -0.025024364 0.031281960 3 7 0.009799270 0.001637268 -0.006560546 4 1 0.000055407 0.000738363 0.000801556 5 1 -0.000593388 0.000420899 -0.000708774 6 1 0.008250021 -0.002220993 0.013262867 7 8 0.005485797 0.003471289 -0.015139345 ------------------------------------------------------------------- Cartesian Forces: Max 0.031281960 RMS 0.013135425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026271481 RMS 0.007429175 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00778 0.01414 0.02581 0.03153 0.06951 Eigenvalues --- 0.10778 0.12693 0.13797 0.24159 0.29150 Eigenvalues --- 0.45752 0.47164 0.47625 0.500091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.88178721D-03 EMin= 7.78082399D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07369943 RMS(Int)= 0.00840940 Iteration 2 RMS(Cart)= 0.00636498 RMS(Int)= 0.00343577 Iteration 3 RMS(Cart)= 0.00004331 RMS(Int)= 0.00343545 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00343545 Iteration 1 RMS(Cart)= 0.00067520 RMS(Int)= 0.00080785 Iteration 2 RMS(Cart)= 0.00030576 RMS(Int)= 0.00090239 Iteration 3 RMS(Cart)= 0.00013842 RMS(Int)= 0.00099690 Iteration 4 RMS(Cart)= 0.00006266 RMS(Int)= 0.00104730 Iteration 5 RMS(Cart)= 0.00002836 RMS(Int)= 0.00107142 Iteration 6 RMS(Cart)= 0.00001284 RMS(Int)= 0.00108258 Iteration 7 RMS(Cart)= 0.00000581 RMS(Int)= 0.00108768 Iteration 8 RMS(Cart)= 0.00000263 RMS(Int)= 0.00109000 Iteration 9 RMS(Cart)= 0.00000119 RMS(Int)= 0.00109105 Iteration 10 RMS(Cart)= 0.00000054 RMS(Int)= 0.00109152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42164 0.02627 0.00000 0.07962 0.07879 2.50043 R2 2.49856 0.01108 0.00000 0.01764 0.01764 2.51620 R3 2.10112 -0.01037 0.00000 -0.04491 -0.04753 2.05359 R4 3.43363 -0.00411 0.00000 0.00000 -0.00000 3.43363 R5 2.81219 0.00810 0.00000 0.11180 0.11927 2.93146 R6 1.90473 -0.00060 0.00000 0.00109 0.00109 1.90582 R7 1.90919 -0.00080 0.00000 -0.00027 -0.00027 1.90893 R8 4.28459 -0.00733 0.00000 0.05681 0.06248 4.34707 A1 2.06300 0.00505 0.00000 0.03650 0.03884 2.10185 A2 2.15990 -0.00214 0.00000 -0.07244 -0.07684 2.08306 A3 2.04768 -0.00347 0.00000 0.02857 0.03049 2.07817 A4 1.42469 -0.01290 0.00000 -0.06459 -0.06388 1.36081 A5 2.11186 0.00030 0.00000 -0.01002 -0.01336 2.09850 A6 2.07010 -0.00012 0.00000 -0.01196 -0.01531 2.05479 A7 2.07668 -0.00040 0.00000 -0.00978 -0.01340 2.06328 A8 0.91476 0.00037 0.00000 -0.02714 -0.03104 0.88373 A9 1.12765 0.00589 0.00000 -0.04221 -0.04653 1.08112 D1 2.01045 -0.00284 0.00000 -0.13425 -0.13446 1.87599 D2 -1.30590 -0.00703 0.00000 -0.18150 -0.17577 -1.48167 D3 -3.12582 -0.00129 0.00000 0.07767 0.07833 -3.04749 D4 -0.22285 -0.00240 0.00000 -0.07553 -0.07367 -0.29652 D5 0.17921 0.00257 0.00000 0.13222 0.13036 0.30957 D6 3.08218 0.00146 0.00000 -0.02098 -0.02165 3.06053 D7 0.91224 0.00558 0.00000 0.11258 0.10320 1.01544 D8 -2.40269 0.00222 0.00000 0.06657 0.06342 -2.33926 D9 0.45068 -0.00130 0.00000 0.04018 0.03267 0.48335 D10 -0.67743 -0.00879 0.00000 -0.11960 -0.12044 -0.79787 Item Value Threshold Converged? Maximum Force 0.026859 0.000450 NO RMS Force 0.007491 0.000300 NO Maximum Displacement 0.203088 0.001800 NO RMS Displacement 0.076075 0.001200 NO Predicted change in Energy=-4.305455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428580 -0.306035 -0.069651 2 8 0 -0.710325 -0.584637 1.192802 3 7 0 0.812575 0.016195 -0.428313 4 1 0 1.008710 0.306618 -1.373981 5 1 0 1.454932 0.294772 0.299833 6 1 0 -1.158588 -0.535068 -0.841384 7 8 0 -1.369581 0.808156 1.014129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.323173 0.000000 3 N 1.331516 2.303961 0.000000 4 H 2.035294 3.215244 1.008515 0.000000 5 H 2.011244 2.501818 1.010161 1.732313 0.000000 6 H 1.086711 2.083580 2.088062 2.385220 2.970101 7 O 1.816999 1.551263 2.733066 3.407474 2.958320 6 7 6 H 0.000000 7 O 2.300369 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1987497 6.6482089 5.8507892 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8390648438 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.34D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.018893 -0.033725 -0.012245 Rot= 0.999580 -0.010642 0.002285 0.026841 Ang= -3.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.050206665 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022029483 0.026162229 0.019999812 2 8 0.000651166 0.004965525 -0.001685262 3 7 0.002333975 -0.004171857 -0.000325896 4 1 -0.000673909 0.000056802 0.001051772 5 1 -0.000290546 0.000320108 -0.000251852 6 1 0.002036694 -0.001363685 -0.000590687 7 8 0.017972102 -0.025969122 -0.018197886 ------------------------------------------------------------------- Cartesian Forces: Max 0.026162229 RMS 0.011867035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018905959 RMS 0.005136982 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.24D-03 DEPred=-4.31D-03 R= 7.53D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 2.6652D+00 1.1669D+00 Trust test= 7.53D-01 RLast= 3.89D-01 DXMaxT set to 1.58D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00931 0.01593 0.02615 0.03385 0.07758 Eigenvalues --- 0.10790 0.12680 0.14175 0.23982 0.28261 Eigenvalues --- 0.44446 0.46942 0.47217 0.495931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.19416177D-04 EMin= 9.30623189D-03 Quartic linear search produced a step of -0.14331. Iteration 1 RMS(Cart)= 0.01968416 RMS(Int)= 0.00101078 Iteration 2 RMS(Cart)= 0.00063542 RMS(Int)= 0.00076810 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00076810 Iteration 1 RMS(Cart)= 0.00010036 RMS(Int)= 0.00012163 Iteration 2 RMS(Cart)= 0.00004562 RMS(Int)= 0.00013587 Iteration 3 RMS(Cart)= 0.00002074 RMS(Int)= 0.00015018 Iteration 4 RMS(Cart)= 0.00000943 RMS(Int)= 0.00015785 Iteration 5 RMS(Cart)= 0.00000429 RMS(Int)= 0.00016153 Iteration 6 RMS(Cart)= 0.00000195 RMS(Int)= 0.00016325 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00016403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50043 -0.00338 -0.01129 0.00671 -0.00444 2.49600 R2 2.51620 0.00023 -0.00253 0.00953 0.00700 2.52320 R3 2.05359 0.00268 0.00681 -0.01579 -0.00846 2.04512 R4 3.43363 -0.01891 0.00000 0.00000 0.00001 3.43364 R5 2.93146 -0.01069 -0.01709 -0.00769 -0.02582 2.90565 R6 1.90582 -0.00110 -0.00016 -0.00142 -0.00158 1.90424 R7 1.90893 -0.00028 0.00004 -0.00029 -0.00026 1.90867 R8 4.34707 -0.00760 -0.00895 0.03113 0.02118 4.36825 A1 2.10185 -0.00333 -0.00557 -0.00580 -0.01274 2.08911 A2 2.08306 0.00441 0.01101 -0.00006 0.01101 2.09407 A3 2.07817 -0.00203 -0.00437 -0.00946 -0.01512 2.06305 A4 1.36081 -0.00457 0.00916 0.00082 0.00990 1.37071 A5 2.09850 -0.00061 0.00192 -0.01838 -0.01774 2.08076 A6 2.05479 0.00016 0.00219 -0.01226 -0.01135 2.04344 A7 2.06328 0.00016 0.00192 -0.01485 -0.01438 2.04890 A8 0.88373 -0.00578 0.00445 -0.01534 -0.01029 0.87343 A9 1.08112 0.00433 0.00667 -0.01015 -0.00315 1.07797 D1 1.87599 0.00122 0.01927 0.04965 0.06917 1.94515 D2 -1.48167 -0.00404 0.02519 -0.03271 -0.00855 -1.49021 D3 -3.04749 -0.00184 -0.01123 0.03883 0.02749 -3.02000 D4 -0.29652 -0.00261 0.01056 -0.09194 -0.08089 -0.37741 D5 0.30957 0.00262 -0.01868 0.11981 0.10063 0.41020 D6 3.06053 0.00185 0.00310 -0.01096 -0.00775 3.05279 D7 1.01544 0.00360 -0.01479 0.00951 -0.00383 1.01162 D8 -2.33926 -0.00177 -0.00909 -0.07129 -0.08016 -2.41943 D9 0.48335 -0.00072 -0.00468 -0.00341 -0.00669 0.47666 D10 -0.79787 0.00027 0.01726 -0.01706 -0.00010 -0.79796 Item Value Threshold Converged? Maximum Force 0.004221 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.052487 0.001800 NO RMS Displacement 0.019668 0.001200 NO Predicted change in Energy=-4.520189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432679 -0.284453 -0.070559 2 8 0 -0.702698 -0.568349 1.190817 3 7 0 0.823106 -0.011580 -0.432986 4 1 0 1.006120 0.306691 -1.371404 5 1 0 1.455041 0.294464 0.293063 6 1 0 -1.146223 -0.532648 -0.845466 7 8 0 -1.393524 0.795875 1.029970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.320824 0.000000 3 N 1.335219 2.296695 0.000000 4 H 2.027756 3.201677 1.007680 0.000000 5 H 2.007699 2.491234 1.010026 1.723987 0.000000 6 H 1.082233 2.084332 2.078440 2.369322 2.957523 7 O 1.817002 1.537602 2.775910 3.429897 2.984756 6 7 6 H 0.000000 7 O 2.311579 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9667592 6.5258126 5.8029765 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9126503665 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.59D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.004883 -0.002328 0.003157 Rot= 1.000000 0.000752 -0.000457 -0.000402 Ang= 0.11 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.050589028 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016285368 0.019889881 0.021019291 2 8 -0.000383277 0.000780852 0.000830431 3 7 -0.000915712 0.000516690 0.000969775 4 1 0.000190791 0.000233530 -0.000548509 5 1 0.000517683 -0.000038170 0.000317914 6 1 -0.002003414 -0.000338922 -0.001579634 7 8 0.018879298 -0.021043861 -0.021009268 ------------------------------------------------------------------- Cartesian Forces: Max 0.021043861 RMS 0.010587888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019337790 RMS 0.005070223 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 18 out of 21 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= -3.82D-04 DEPred=-4.52D-04 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.6652D+00 5.3213D-01 Trust test= 8.46D-01 RLast= 1.77D-01 DXMaxT set to 1.58D+00 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00949 0.01693 0.02628 0.04188 0.07784 Eigenvalues --- 0.10813 0.12667 0.13720 0.23706 0.30320 Eigenvalues --- 0.44175 0.47139 0.47209 0.495421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.04683300D-05 EMin= 9.49446626D-03 Quartic linear search produced a step of -0.13637. Iteration 1 RMS(Cart)= 0.00394626 RMS(Int)= 0.00008765 Iteration 2 RMS(Cart)= 0.00002000 RMS(Int)= 0.00008530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008530 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49600 -0.00168 0.00061 0.00066 0.00127 2.49726 R2 2.52320 -0.00025 -0.00095 -0.00055 -0.00150 2.52169 R3 2.04512 0.00623 0.00115 0.00576 0.00689 2.05202 R4 3.43364 -0.01934 -0.00000 0.00000 -0.00001 3.43363 R5 2.90565 -0.00692 0.00352 -0.00719 -0.00368 2.90196 R6 1.90424 0.00062 0.00022 0.00086 0.00107 1.90531 R7 1.90867 0.00054 0.00003 0.00081 0.00084 1.90951 R8 4.36825 -0.00825 -0.00289 0.00604 0.00318 4.37143 A1 2.08911 -0.00234 0.00174 -0.00341 -0.00157 2.08754 A2 2.09407 0.00246 -0.00150 0.00251 0.00106 2.09513 A3 2.06305 -0.00075 0.00206 0.00195 0.00412 2.06717 A4 1.37071 -0.00654 -0.00135 0.00226 0.00090 1.37161 A5 2.08076 0.00005 0.00242 0.00045 0.00307 2.08383 A6 2.04344 0.00020 0.00155 0.00058 0.00233 2.04578 A7 2.04890 -0.00013 0.00196 -0.00121 0.00099 2.04989 A8 0.87343 -0.00532 0.00140 -0.00206 -0.00065 0.87278 A9 1.07797 0.00501 0.00043 0.00182 0.00227 1.08025 D1 1.94515 -0.00178 -0.00943 -0.00273 -0.01217 1.93298 D2 -1.49021 -0.00433 0.00117 0.00167 0.00287 -1.48735 D3 -3.02000 -0.00098 -0.00375 0.00637 0.00261 -3.01738 D4 -0.37741 -0.00076 0.01103 0.00563 0.01656 -0.36085 D5 0.41020 0.00098 -0.01372 0.00193 -0.01170 0.39850 D6 3.05279 0.00120 0.00106 0.00119 0.00225 3.05504 D7 1.01162 0.00478 0.00052 -0.00290 -0.00239 1.00923 D8 -2.41943 0.00199 0.01093 0.00055 0.01154 -2.40789 D9 0.47666 0.00061 0.00091 -0.00058 0.00030 0.47696 D10 -0.79796 -0.00061 0.00001 0.00153 0.00159 -0.79637 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.010112 0.001800 NO RMS Displacement 0.003948 0.001200 NO Predicted change in Energy=-2.538519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432622 -0.288696 -0.071587 2 8 0 -0.702061 -0.567181 1.191820 3 7 0 0.821198 -0.008002 -0.431910 4 1 0 1.007131 0.308734 -1.370884 5 1 0 1.454506 0.293631 0.295408 6 1 0 -1.150836 -0.535400 -0.847760 7 8 0 -1.388173 0.796914 1.028349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.321495 0.000000 3 N 1.334423 2.295538 0.000000 4 H 2.029281 3.202501 1.008248 0.000000 5 H 2.008741 2.489042 1.010471 1.725369 0.000000 6 H 1.085881 2.088611 2.083266 2.375509 2.963432 7 O 1.816999 1.535652 2.767953 3.425218 2.978476 6 7 6 H 0.000000 7 O 2.313261 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8926015 6.5455747 5.8211455 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9574728141 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001454 0.000484 -0.000534 Rot= 1.000000 0.000302 -0.000248 0.000001 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.050615092 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017913402 0.020767098 0.020247262 2 8 -0.000098619 0.000013362 0.000367489 3 7 -0.000018989 0.000051008 0.000066784 4 1 -0.000018588 0.000018704 -0.000019557 5 1 0.000009659 -0.000099347 0.000061406 6 1 -0.000081511 -0.000082509 0.000130971 7 8 0.018121450 -0.020668317 -0.020854356 ------------------------------------------------------------------- Cartesian Forces: Max 0.020854356 RMS 0.010584765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018766455 RMS 0.004889861 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 18 out of 21 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= -2.61D-05 DEPred=-2.54D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 2.6652D+00 8.6980D-02 Trust test= 1.03D+00 RLast= 2.90D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00924 0.01675 0.02539 0.04442 0.07838 Eigenvalues --- 0.10865 0.12470 0.13451 0.23248 0.30158 Eigenvalues --- 0.43209 0.47156 0.47329 0.496001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.20288851D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05630 -0.05630 Iteration 1 RMS(Cart)= 0.00104628 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49726 -0.00193 0.00007 0.00070 0.00078 2.49804 R2 2.52169 -0.00006 -0.00008 -0.00010 -0.00019 2.52151 R3 2.05202 0.00413 0.00039 -0.00042 -0.00004 2.05198 R4 3.43363 -0.01877 -0.00000 0.00000 -0.00000 3.43363 R5 2.90196 -0.00651 -0.00021 -0.00028 -0.00048 2.90148 R6 1.90531 0.00002 0.00006 -0.00000 0.00006 1.90537 R7 1.90951 0.00002 0.00005 -0.00001 0.00004 1.90955 R8 4.37143 -0.00867 0.00018 -0.00230 -0.00212 4.36931 A1 2.08754 -0.00187 -0.00009 -0.00038 -0.00047 2.08707 A2 2.09513 0.00263 0.00006 -0.00127 -0.00122 2.09391 A3 2.06717 -0.00152 0.00023 0.00150 0.00173 2.06890 A4 1.37161 -0.00634 0.00005 -0.00011 -0.00005 1.37157 A5 2.08383 0.00000 0.00017 0.00034 0.00051 2.08433 A6 2.04578 -0.00004 0.00013 -0.00026 -0.00013 2.04565 A7 2.04989 0.00005 0.00006 0.00070 0.00075 2.05064 A8 0.87278 -0.00507 -0.00004 0.00097 0.00094 0.87372 A9 1.08025 0.00448 0.00013 0.00023 0.00035 1.08060 D1 1.93298 -0.00126 -0.00069 0.00134 0.00066 1.93364 D2 -1.48735 -0.00457 0.00016 0.00093 0.00109 -1.48625 D3 -3.01738 -0.00127 0.00015 0.00036 0.00051 -3.01687 D4 -0.36085 -0.00122 0.00093 0.00225 0.00318 -0.35767 D5 0.39850 0.00132 -0.00066 0.00120 0.00054 0.39904 D6 3.05504 0.00138 0.00013 0.00309 0.00321 3.05825 D7 1.00923 0.00492 -0.00013 -0.00076 -0.00090 1.00832 D8 -2.40789 0.00158 0.00065 -0.00146 -0.00081 -2.40870 D9 0.47696 0.00024 0.00002 0.00044 0.00046 0.47741 D10 -0.79637 -0.00067 0.00009 -0.00052 -0.00043 -0.79681 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002844 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-8.144730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432446 -0.288394 -0.071987 2 8 0 -0.701488 -0.566470 1.192025 3 7 0 0.821231 -0.007351 -0.432167 4 1 0 1.007654 0.309532 -1.371027 5 1 0 1.454940 0.292126 0.295719 6 1 0 -1.151724 -0.535966 -0.846868 7 8 0 -1.389023 0.796524 1.027740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.321906 0.000000 3 N 1.334324 2.295493 0.000000 4 H 2.029509 3.202777 1.008279 0.000000 5 H 2.008591 2.488118 1.010490 1.725807 0.000000 6 H 1.085861 2.088236 2.084217 2.377503 2.964108 7 O 1.816999 1.535397 2.768170 3.425683 2.979664 6 7 6 H 0.000000 7 O 2.312141 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8998036 6.5444117 5.8209044 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9555336038 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000029 0.000579 -0.000356 Rot= 1.000000 0.000195 0.000012 -0.000285 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.050616081 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018092808 0.020646840 0.020642737 2 8 -0.000022376 0.000018468 0.000130026 3 7 -0.000057501 0.000010355 -0.000002876 4 1 -0.000008531 0.000005314 0.000024109 5 1 -0.000011050 -0.000049561 0.000006819 6 1 0.000049755 -0.000038970 0.000026328 7 8 0.018142513 -0.020592445 -0.020827143 ------------------------------------------------------------------- Cartesian Forces: Max 0.020827143 RMS 0.010616167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018792319 RMS 0.004895088 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.89D-07 DEPred=-8.14D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.03D-03 DXMaxT set to 1.58D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00976 0.01534 0.02180 0.04353 0.08334 Eigenvalues --- 0.10722 0.11968 0.13484 0.22567 0.31157 Eigenvalues --- 0.40214 0.47146 0.47421 0.505991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-9.91711690D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36107 -0.34372 -0.01735 Iteration 1 RMS(Cart)= 0.00063240 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49804 -0.00213 0.00030 0.00010 0.00041 2.49845 R2 2.52151 -0.00009 -0.00009 -0.00013 -0.00022 2.52128 R3 2.05198 0.00407 0.00011 -0.00015 -0.00005 2.05193 R4 3.43363 -0.01879 -0.00000 0.00000 -0.00000 3.43363 R5 2.90148 -0.00649 -0.00024 -0.00007 -0.00030 2.90118 R6 1.90537 -0.00002 0.00004 -0.00007 -0.00003 1.90534 R7 1.90955 -0.00002 0.00003 -0.00006 -0.00003 1.90952 R8 4.36931 -0.00864 -0.00071 0.00160 0.00089 4.37021 A1 2.08707 -0.00179 -0.00020 -0.00016 -0.00035 2.08672 A2 2.09391 0.00272 -0.00042 0.00024 -0.00019 2.09372 A3 2.06890 -0.00168 0.00070 -0.00034 0.00035 2.06925 A4 1.37157 -0.00630 -0.00000 -0.00001 -0.00001 1.37156 A5 2.08433 0.00001 0.00024 0.00004 0.00028 2.08461 A6 2.04565 -0.00002 -0.00001 -0.00022 -0.00023 2.04542 A7 2.05064 0.00002 0.00029 -0.00002 0.00027 2.05091 A8 0.87372 -0.00511 0.00033 -0.00073 -0.00040 0.87331 A9 1.08060 0.00442 0.00017 -0.00034 -0.00018 1.08042 D1 1.93364 -0.00125 0.00003 -0.00016 -0.00013 1.93351 D2 -1.48625 -0.00460 0.00044 -0.00129 -0.00084 -1.48709 D3 -3.01687 -0.00128 0.00023 0.00069 0.00092 -3.01595 D4 -0.35767 -0.00126 0.00144 0.00026 0.00170 -0.35597 D5 0.39904 0.00131 -0.00001 0.00172 0.00171 0.40075 D6 3.05825 0.00133 0.00120 0.00128 0.00248 3.06073 D7 1.00832 0.00497 -0.00037 0.00053 0.00015 1.00848 D8 -2.40870 0.00163 -0.00009 -0.00057 -0.00066 -2.40936 D9 0.47741 0.00022 0.00017 -0.00015 0.00002 0.47744 D10 -0.79681 -0.00060 -0.00013 -0.00045 -0.00058 -0.79739 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001808 0.001800 NO RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-1.788536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432525 -0.288232 -0.072244 2 8 0 -0.701262 -0.566019 1.192123 3 7 0 0.821040 -0.007113 -0.432317 4 1 0 1.007688 0.310342 -1.370923 5 1 0 1.454837 0.291169 0.295959 6 1 0 -1.151748 -0.536869 -0.846796 7 8 0 -1.388888 0.796723 1.027632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.322123 0.000000 3 N 1.334206 2.295340 0.000000 4 H 2.029550 3.202769 1.008264 0.000000 5 H 2.008336 2.487297 1.010473 1.725921 0.000000 6 H 1.085833 2.088296 2.084305 2.378159 2.964088 7 O 1.816999 1.535237 2.767921 3.425377 2.979547 6 7 6 H 0.000000 7 O 2.312614 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8995841 6.5450354 5.8217734 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9585035800 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000007 0.000339 -0.000198 Rot= 1.000000 0.000062 -0.000045 -0.000020 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.050616255 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018169135 0.020566840 0.020852679 2 8 0.000002329 -0.000003521 0.000020710 3 7 0.000002489 0.000008735 -0.000029532 4 1 0.000001284 -0.000004068 0.000012065 5 1 0.000000530 -0.000007604 -0.000004325 6 1 0.000035263 0.000015836 0.000011814 7 8 0.018127240 -0.020576219 -0.020863411 ------------------------------------------------------------------- Cartesian Forces: Max 0.020863411 RMS 0.010635093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018805715 RMS 0.004898285 Search for a local minimum. Step number 6 out of a maximum of 37 on scan point 18 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.74D-07 DEPred=-1.79D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 4.01D-03 DXMaxT set to 1.58D+00 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01014 0.01532 0.02028 0.04407 0.08448 Eigenvalues --- 0.10867 0.12345 0.13661 0.23199 0.30720 Eigenvalues --- 0.38653 0.47118 0.47260 0.503701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.72469609D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88534 0.24411 -0.12935 -0.00010 Iteration 1 RMS(Cart)= 0.00017575 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49845 -0.00223 0.00005 -0.00005 0.00001 2.49846 R2 2.52128 0.00001 0.00000 0.00001 0.00001 2.52130 R3 2.05193 0.00410 0.00000 -0.00008 -0.00008 2.05185 R4 3.43363 -0.01881 -0.00000 0.00000 -0.00000 3.43363 R5 2.90118 -0.00646 -0.00003 0.00002 -0.00000 2.90117 R6 1.90534 -0.00001 0.00001 -0.00004 -0.00003 1.90532 R7 1.90952 -0.00001 0.00001 -0.00002 -0.00001 1.90951 R8 4.37021 -0.00866 -0.00038 0.00007 -0.00029 4.36991 A1 2.08672 -0.00174 -0.00002 0.00006 0.00004 2.08676 A2 2.09372 0.00271 -0.00014 0.00022 0.00008 2.09381 A3 2.06925 -0.00172 0.00018 -0.00030 -0.00012 2.06914 A4 1.37156 -0.00629 -0.00001 -0.00000 -0.00000 1.37156 A5 2.08461 0.00000 0.00003 0.00004 0.00008 2.08469 A6 2.04542 0.00000 0.00001 0.00009 0.00010 2.04552 A7 2.05091 -0.00000 0.00007 -0.00002 0.00005 2.05096 A8 0.87331 -0.00510 0.00017 -0.00005 0.00012 0.87343 A9 1.08042 0.00440 0.00007 0.00003 0.00009 1.08052 D1 1.93351 -0.00125 0.00010 0.00017 0.00027 1.93378 D2 -1.48709 -0.00459 0.00024 0.00003 0.00027 -1.48682 D3 -3.01595 -0.00129 -0.00004 -0.00015 -0.00019 -3.01614 D4 -0.35597 -0.00129 0.00022 0.00010 0.00032 -0.35565 D5 0.40075 0.00129 -0.00013 -0.00010 -0.00023 0.40052 D6 3.06073 0.00130 0.00013 0.00015 0.00028 3.06101 D7 1.00848 0.00498 -0.00013 0.00005 -0.00009 1.00839 D8 -2.40936 0.00166 -0.00003 -0.00003 -0.00006 -2.40942 D9 0.47744 0.00023 0.00006 -0.00010 -0.00005 0.47739 D10 -0.79739 -0.00058 0.00001 0.00014 0.00015 -0.79724 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.322704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3221 -DE/DX = -0.0022 ! ! R2 R(1,3) 1.3342 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0858 -DE/DX = 0.0041 ! ! R4 R(1,7) 1.817 -DE/DX = -0.0188 ! ! R5 R(2,7) 1.5352 -DE/DX = -0.0065 ! ! R6 R(3,4) 1.0083 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0105 -DE/DX = 0.0 ! ! R8 R(6,7) 2.3126 -DE/DX = -0.0087 ! ! A1 A(2,1,3) 119.56 -DE/DX = -0.0017 ! ! A2 A(2,1,6) 119.9615 -DE/DX = 0.0027 ! ! A3 A(3,1,6) 118.5595 -DE/DX = -0.0017 ! ! A4 A(1,2,7) 78.5845 -DE/DX = -0.0063 ! ! A5 A(1,3,4) 119.4394 -DE/DX = 0.0 ! ! A6 A(1,3,5) 117.194 -DE/DX = 0.0 ! ! A7 A(4,3,5) 117.5086 -DE/DX = 0.0 ! ! A8 A(1,6,7) 50.0371 -DE/DX = -0.0051 ! ! A9 A(2,7,6) 61.9038 -DE/DX = 0.0044 ! ! D1 D(3,1,2,7) 110.7819 -DE/DX = -0.0012 ! ! D2 D(6,1,2,7) -85.2042 -DE/DX = -0.0046 ! ! D3 D(2,1,3,4) -172.8014 -DE/DX = -0.0013 ! ! D4 D(2,1,3,5) -20.3957 -DE/DX = -0.0013 ! ! D5 D(6,1,3,4) 22.9613 -DE/DX = 0.0013 ! ! D6 D(6,1,3,5) 175.367 -DE/DX = 0.0013 ! ! D7 D(2,1,6,7) 57.7816 -DE/DX = 0.005 ! ! D8 D(3,1,6,7) -138.046 -DE/DX = 0.0017 ! ! D9 D(1,2,7,6) 27.3551 -DE/DX = 0.0002 ! ! D10 D(1,6,7,2) -45.6871 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02144461 RMS(Int)= 0.03554912 Iteration 2 RMS(Cart)= 0.00674527 RMS(Int)= 0.03431160 Iteration 3 RMS(Cart)= 0.00014502 RMS(Int)= 0.03431116 Iteration 4 RMS(Cart)= 0.00000704 RMS(Int)= 0.03431116 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.03431116 Iteration 1 RMS(Cart)= 0.01270524 RMS(Int)= 0.01557990 Iteration 2 RMS(Cart)= 0.00574755 RMS(Int)= 0.01739329 Iteration 3 RMS(Cart)= 0.00260557 RMS(Int)= 0.01922619 Iteration 4 RMS(Cart)= 0.00118217 RMS(Int)= 0.02020871 Iteration 5 RMS(Cart)= 0.00053655 RMS(Int)= 0.02068068 Iteration 6 RMS(Cart)= 0.00024356 RMS(Int)= 0.02089987 Iteration 7 RMS(Cart)= 0.00011057 RMS(Int)= 0.02100035 Iteration 8 RMS(Cart)= 0.00005019 RMS(Int)= 0.02104617 Iteration 9 RMS(Cart)= 0.00002279 RMS(Int)= 0.02106701 Iteration 10 RMS(Cart)= 0.00001035 RMS(Int)= 0.02107648 Iteration 11 RMS(Cart)= 0.00000470 RMS(Int)= 0.02108078 Iteration 12 RMS(Cart)= 0.00000213 RMS(Int)= 0.02108273 Iteration 13 RMS(Cart)= 0.00000097 RMS(Int)= 0.02108362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454565 -0.276315 -0.051893 2 8 0 -0.687665 -0.569111 1.200458 3 7 0 0.799311 0.002674 -0.412562 4 1 0 0.985957 0.321097 -1.350826 5 1 0 1.434505 0.298129 0.315640 6 1 0 -1.174932 -0.544151 -0.864774 7 8 0 -1.293468 0.767677 0.957393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.307077 0.000000 3 N 1.334212 2.267129 0.000000 4 H 2.029589 3.178449 1.008251 0.000000 5 H 2.008396 2.457360 1.010468 1.725930 0.000000 6 H 1.118677 2.122083 2.097891 2.377886 2.985293 7 O 1.677002 1.487643 2.615670 3.274612 2.841507 6 7 6 H 0.000000 7 O 2.248386 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8586724 7.1209613 6.2880038 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.9143517241 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.029702 -0.013989 -0.013603 Rot= 0.999992 0.003243 -0.000758 0.002037 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.057563868 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030484337 0.027798780 -0.013595197 2 8 -0.002200580 -0.023511006 0.025475896 3 7 0.013233502 -0.001515725 -0.007322138 4 1 -0.000070019 0.000476781 0.001079089 5 1 -0.000850034 0.000786596 -0.000805559 6 1 0.012080952 0.000724104 0.015440786 7 8 0.008290516 -0.004759530 -0.020272877 ------------------------------------------------------------------- Cartesian Forces: Max 0.030484337 RMS 0.014167733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020887261 RMS 0.007194734 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01011 0.01532 0.02040 0.04415 0.08436 Eigenvalues --- 0.10866 0.12331 0.13446 0.22965 0.30368 Eigenvalues --- 0.38661 0.47122 0.47259 0.503511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.39022125D-03 EMin= 1.01143963D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03033043 RMS(Int)= 0.00179991 Iteration 2 RMS(Cart)= 0.00142134 RMS(Int)= 0.00135898 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00135898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135898 Iteration 1 RMS(Cart)= 0.00014337 RMS(Int)= 0.00017241 Iteration 2 RMS(Cart)= 0.00006408 RMS(Int)= 0.00019255 Iteration 3 RMS(Cart)= 0.00002864 RMS(Int)= 0.00021239 Iteration 4 RMS(Cart)= 0.00001280 RMS(Int)= 0.00022283 Iteration 5 RMS(Cart)= 0.00000572 RMS(Int)= 0.00022775 Iteration 6 RMS(Cart)= 0.00000256 RMS(Int)= 0.00023000 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00023102 Iteration 8 RMS(Cart)= 0.00000051 RMS(Int)= 0.00023147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47002 0.02089 0.00000 0.05756 0.05732 2.52734 R2 2.52130 0.01342 0.00000 0.02802 0.02802 2.54932 R3 2.11399 -0.01182 0.00000 -0.05904 -0.05944 2.05455 R4 3.16907 -0.00915 0.00000 0.00000 -0.00001 3.16907 R5 2.81124 0.00732 0.00000 0.08185 0.08359 2.89482 R6 1.90532 -0.00087 0.00000 -0.00035 -0.00035 1.90496 R7 1.90951 -0.00088 0.00000 -0.00027 -0.00027 1.90924 R8 4.24883 -0.01074 0.00000 -0.00866 -0.00770 4.24114 A1 2.06399 0.00346 0.00000 0.01639 0.01533 2.07932 A2 2.12675 -0.00047 0.00000 -0.04919 -0.05050 2.07624 A3 2.04745 -0.00476 0.00000 0.00616 0.00503 2.05248 A4 1.28156 -0.01191 0.00000 -0.04034 -0.03953 1.24203 A5 2.08469 0.00006 0.00000 -0.02219 -0.02480 2.05989 A6 2.04552 -0.00033 0.00000 -0.01545 -0.01808 2.02745 A7 2.05096 -0.00034 0.00000 -0.02115 -0.02434 2.02662 A8 0.80288 -0.00140 0.00000 -0.00393 -0.00478 0.79810 A9 1.14468 0.00532 0.00000 -0.02512 -0.02613 1.11855 D1 1.91599 -0.00004 0.00000 0.01520 0.01463 1.93062 D2 -1.55202 -0.00712 0.00000 -0.07695 -0.07508 -1.62709 D3 -3.03440 -0.00244 0.00000 0.03304 0.03201 -3.00239 D4 -0.37391 -0.00388 0.00000 -0.10197 -0.10138 -0.47529 D5 0.41873 0.00360 0.00000 0.13157 0.13098 0.54972 D6 3.07922 0.00215 0.00000 -0.00344 -0.00241 3.07681 D7 1.07885 0.00574 0.00000 0.04551 0.04268 1.12154 D8 -2.38622 0.00017 0.00000 -0.04387 -0.04361 -2.42983 D9 0.48255 -0.00265 0.00000 0.00918 0.00730 0.48984 D10 -0.80727 -0.00711 0.00000 -0.06325 -0.06376 -0.87103 Item Value Threshold Converged? Maximum Force 0.021813 0.000450 NO RMS Force 0.006917 0.000300 NO Maximum Displacement 0.067469 0.001800 NO RMS Displacement 0.030589 0.001200 NO Predicted change in Energy=-2.816901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459973 -0.265619 -0.058684 2 8 0 -0.720772 -0.604814 1.208437 3 7 0 0.815556 -0.022075 -0.424235 4 1 0 0.981170 0.349792 -1.346448 5 1 0 1.433117 0.305842 0.305042 6 1 0 -1.159556 -0.560029 -0.837117 7 8 0 -1.280399 0.796903 0.946440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.337411 0.000000 3 N 1.349042 2.316356 0.000000 4 H 2.028290 3.214859 1.008063 0.000000 5 H 2.010635 2.506922 1.010325 1.712778 0.000000 6 H 1.087222 2.092565 2.088285 2.381156 2.962468 7 O 1.676999 1.531874 2.634862 3.251451 2.831201 6 7 6 H 0.000000 7 O 2.244313 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.9030497 7.0401976 6.1146189 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.3639931213 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.52D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000626 -0.016292 -0.003919 Rot= 0.999945 -0.003655 0.002513 0.009529 Ang= -1.20 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.060330035 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020610543 0.025816216 0.020234925 2 8 -0.000687334 0.001379695 0.001033771 3 7 0.001829350 -0.002211339 -0.000288606 4 1 -0.000155328 0.000298518 -0.000230062 5 1 -0.000241294 0.000735848 0.000125180 6 1 0.001167123 -0.000175491 0.000537443 7 8 0.018698026 -0.025843448 -0.021412652 ------------------------------------------------------------------- Cartesian Forces: Max 0.025843448 RMS 0.011934251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020606095 RMS 0.005378602 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-03 DEPred=-2.82D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.6652D+00 7.5551D-01 Trust test= 9.82D-01 RLast= 2.52D-01 DXMaxT set to 1.58D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01193 0.01578 0.02078 0.04338 0.08579 Eigenvalues --- 0.10896 0.12408 0.14360 0.22580 0.29448 Eigenvalues --- 0.37895 0.47143 0.47271 0.499031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.93496149D-04 EMin= 1.19276869D-02 Quartic linear search produced a step of 0.04764. Iteration 1 RMS(Cart)= 0.01109051 RMS(Int)= 0.00052964 Iteration 2 RMS(Cart)= 0.00031210 RMS(Int)= 0.00043520 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00043520 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52734 -0.00051 0.00273 0.00219 0.00489 2.53223 R2 2.54932 0.00125 0.00134 0.00505 0.00639 2.55571 R3 2.05455 0.00391 -0.00283 -0.00222 -0.00500 2.04955 R4 3.16907 -0.02061 -0.00000 0.00000 -0.00000 3.16907 R5 2.89482 -0.00833 0.00398 -0.01399 -0.00991 2.88491 R6 1.90496 0.00030 -0.00002 0.00157 0.00156 1.90652 R7 1.90924 0.00018 -0.00001 0.00125 0.00124 1.91048 R8 4.24114 -0.00924 -0.00037 0.01941 0.01899 4.26013 A1 2.07932 -0.00189 0.00073 -0.00616 -0.00563 2.07370 A2 2.07624 0.00233 -0.00241 0.00473 0.00221 2.07845 A3 2.05248 -0.00191 0.00024 -0.00713 -0.00711 2.04537 A4 1.24203 -0.00681 -0.00188 0.00370 0.00184 1.24387 A5 2.05989 -0.00028 -0.00118 -0.01479 -0.01705 2.04284 A6 2.02745 -0.00036 -0.00086 -0.01387 -0.01582 2.01162 A7 2.02662 0.00010 -0.00116 -0.01395 -0.01651 2.01010 A8 0.79810 -0.00574 -0.00023 -0.00905 -0.00934 0.78876 A9 1.11855 0.00523 -0.00124 -0.00193 -0.00323 1.11532 D1 1.93062 -0.00098 0.00070 0.01197 0.01263 1.94326 D2 -1.62709 -0.00530 -0.00358 -0.01226 -0.01582 -1.64292 D3 -3.00239 -0.00143 0.00152 0.02063 0.02180 -2.98059 D4 -0.47529 -0.00228 -0.00483 -0.05302 -0.05740 -0.53270 D5 0.54972 0.00183 0.00624 0.04173 0.04753 0.59724 D6 3.07681 0.00098 -0.00011 -0.03192 -0.03168 3.04514 D7 1.12154 0.00472 0.00203 -0.00003 0.00187 1.12341 D8 -2.42983 0.00045 -0.00208 -0.02371 -0.02583 -2.45566 D9 0.48984 -0.00003 0.00035 -0.00428 -0.00402 0.48583 D10 -0.87103 -0.00133 -0.00304 -0.00476 -0.00791 -0.87894 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.036673 0.001800 NO RMS Displacement 0.011197 0.001200 NO Predicted change in Energy=-8.638144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461830 -0.261919 -0.061761 2 8 0 -0.723352 -0.604049 1.207153 3 7 0 0.821799 -0.041482 -0.426108 4 1 0 0.977644 0.351340 -1.342217 5 1 0 1.421663 0.318391 0.303779 6 1 0 -1.154160 -0.559983 -0.841594 7 8 0 -1.272623 0.797701 0.954183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.339996 0.000000 3 N 1.352422 2.317654 0.000000 4 H 2.021817 3.210210 1.008887 0.000000 5 H 2.004476 2.503611 1.010980 1.705152 0.000000 6 H 1.084575 2.094016 2.084679 2.371860 2.952674 7 O 1.676998 1.526629 2.645002 3.245981 2.812817 6 7 6 H 0.000000 7 O 2.254364 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.0208471 7.0100465 6.1047393 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.3356799856 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.003202 -0.008590 0.000476 Rot= 0.999992 -0.001171 -0.000455 0.003672 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.060404221 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018362981 0.023935208 0.023813474 2 8 -0.000358621 0.000124650 0.000049259 3 7 0.000126039 0.000505644 0.000245457 4 1 0.000162951 0.000068679 -0.000502337 5 1 0.000373080 0.000063177 0.000273678 6 1 -0.000928403 0.000043430 -0.000113638 7 8 0.018987936 -0.024740788 -0.023765894 ------------------------------------------------------------------- Cartesian Forces: Max 0.024740788 RMS 0.011985105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021655773 RMS 0.005613619 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 19 out of 21 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 DE= -7.42D-05 DEPred=-8.64D-05 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 2.6652D+00 2.9618D-01 Trust test= 8.59D-01 RLast= 9.87D-02 DXMaxT set to 1.58D+00 ITU= 1 1 0 Eigenvalues --- 0.01334 0.01609 0.02098 0.04593 0.08716 Eigenvalues --- 0.10968 0.12411 0.14198 0.22510 0.30657 Eigenvalues --- 0.37736 0.47175 0.47499 0.492401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.70443028D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78060 0.21940 Iteration 1 RMS(Cart)= 0.00285737 RMS(Int)= 0.00006840 Iteration 2 RMS(Cart)= 0.00001263 RMS(Int)= 0.00006718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006718 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 -0.00182 -0.00107 0.00134 0.00027 2.53250 R2 2.55571 0.00073 -0.00140 0.00181 0.00041 2.55611 R3 2.04955 0.00618 0.00110 -0.00021 0.00087 2.05042 R4 3.16907 -0.02166 0.00000 0.00000 0.00000 3.16907 R5 2.88491 -0.00676 0.00217 -0.00341 -0.00123 2.88368 R6 1.90652 0.00051 -0.00034 0.00097 0.00063 1.90715 R7 1.91048 0.00044 -0.00027 0.00081 0.00054 1.91102 R8 4.26013 -0.01000 -0.00417 -0.00300 -0.00714 4.25299 A1 2.07370 -0.00158 0.00124 0.00017 0.00142 2.07512 A2 2.07845 0.00139 -0.00048 -0.00153 -0.00202 2.07644 A3 2.04537 -0.00106 0.00156 0.00238 0.00397 2.04934 A4 1.24387 -0.00747 -0.00040 0.00070 0.00031 1.24418 A5 2.04284 0.00010 0.00374 -0.00016 0.00375 2.04659 A6 2.01162 0.00017 0.00347 0.00010 0.00374 2.01537 A7 2.01010 -0.00007 0.00362 -0.00039 0.00345 2.01355 A8 0.78876 -0.00558 0.00205 0.00132 0.00337 0.79214 A9 1.11532 0.00515 0.00071 0.00086 0.00156 1.11688 D1 1.94326 -0.00188 -0.00277 -0.00065 -0.00342 1.93984 D2 -1.64292 -0.00522 0.00347 0.00245 0.00593 -1.63699 D3 -2.98059 -0.00147 -0.00478 -0.00157 -0.00630 -2.98689 D4 -0.53270 -0.00122 0.01259 -0.00234 0.01019 -0.52251 D5 0.59724 0.00119 -0.01043 -0.00364 -0.01400 0.58324 D6 3.04514 0.00144 0.00695 -0.00441 0.00249 3.04762 D7 1.12341 0.00550 -0.00041 -0.00286 -0.00327 1.12014 D8 -2.45566 0.00207 0.00567 -0.00035 0.00533 -2.45033 D9 0.48583 0.00089 0.00088 0.00064 0.00152 0.48734 D10 -0.87894 -0.00117 0.00174 -0.00093 0.00083 -0.87812 Item Value Threshold Converged? Maximum Force 0.000728 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.007835 0.001800 NO RMS Displacement 0.002854 0.001200 NO Predicted change in Energy=-8.287314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461524 -0.263046 -0.061583 2 8 0 -0.724032 -0.604384 1.207492 3 7 0 0.821481 -0.037336 -0.425699 4 1 0 0.980098 0.349540 -1.344226 5 1 0 1.424627 0.317943 0.304133 6 1 0 -1.157175 -0.558751 -0.839997 7 8 0 -1.274333 0.796033 0.953314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.340139 0.000000 3 N 1.352637 2.318936 0.000000 4 H 2.024527 3.213300 1.009220 0.000000 5 H 2.007202 2.506687 1.011267 1.707539 0.000000 6 H 1.085036 2.093301 2.087726 2.376379 2.956912 7 O 1.676998 1.525977 2.643599 3.249693 2.816805 6 7 6 H 0.000000 7 O 2.250585 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.0181345 7.0083454 6.1042099 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.3248303717 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000748 0.001331 0.000252 Rot= 1.000000 0.000027 0.000198 -0.000765 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.060411901 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018394932 0.024610529 0.023564124 2 8 0.000024934 -0.000070550 -0.000081650 3 7 -0.000080601 -0.000091557 0.000120061 4 1 -0.000040469 0.000007688 -0.000001989 5 1 -0.000047507 0.000032796 -0.000004682 6 1 -0.000230824 -0.000095825 -0.000149051 7 8 0.018769399 -0.024393080 -0.023446813 ------------------------------------------------------------------- Cartesian Forces: Max 0.024610529 RMS 0.011945345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021453465 RMS 0.005552403 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 19 out of 21 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= -7.68D-06 DEPred=-8.29D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 2.6652D+00 7.1279D-02 Trust test= 9.27D-01 RLast= 2.38D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 Eigenvalues --- 0.01419 0.01666 0.02082 0.04549 0.08651 Eigenvalues --- 0.11104 0.12421 0.14297 0.22553 0.29340 Eigenvalues --- 0.38086 0.47010 0.47309 0.515051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.57527490D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99863 0.03382 -0.03245 Iteration 1 RMS(Cart)= 0.00092951 RMS(Int)= 0.00000849 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000841 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53250 -0.00195 0.00016 -0.00028 -0.00012 2.53238 R2 2.55611 -0.00020 0.00021 -0.00052 -0.00032 2.55580 R3 2.05042 0.00565 -0.00016 0.00097 0.00081 2.05123 R4 3.16907 -0.02145 -0.00000 0.00000 0.00000 3.16907 R5 2.88368 -0.00664 -0.00032 0.00077 0.00045 2.88413 R6 1.90715 -0.00000 0.00005 0.00002 0.00007 1.90722 R7 1.91102 -0.00002 0.00004 -0.00001 0.00002 1.91104 R8 4.25299 -0.00981 0.00063 0.00042 0.00105 4.25404 A1 2.07512 -0.00168 -0.00018 0.00016 -0.00002 2.07510 A2 2.07644 0.00175 0.00007 -0.00057 -0.00049 2.07594 A3 2.04934 -0.00144 -0.00024 0.00072 0.00049 2.04983 A4 1.24418 -0.00739 0.00006 -0.00017 -0.00011 1.24407 A5 2.04659 -0.00005 -0.00056 -0.00039 -0.00097 2.04562 A6 2.01537 -0.00004 -0.00052 -0.00036 -0.00090 2.01447 A7 2.01355 0.00003 -0.00054 0.00008 -0.00049 2.01306 A8 0.79214 -0.00566 -0.00031 -0.00005 -0.00035 0.79178 A9 1.11688 0.00505 -0.00011 -0.00022 -0.00033 1.11655 D1 1.93984 -0.00156 0.00041 -0.00127 -0.00085 1.93899 D2 -1.63699 -0.00534 -0.00052 -0.00028 -0.00080 -1.63779 D3 -2.98689 -0.00145 0.00072 0.00024 0.00095 -2.98594 D4 -0.52251 -0.00151 -0.00188 -0.00067 -0.00253 -0.52504 D5 0.58324 0.00148 0.00156 -0.00041 0.00114 0.58438 D6 3.04762 0.00142 -0.00103 -0.00132 -0.00234 3.04528 D7 1.12014 0.00563 0.00007 0.00029 0.00035 1.12049 D8 -2.45033 0.00184 -0.00085 0.00113 0.00028 -2.45005 D9 0.48734 0.00068 -0.00013 0.00041 0.00028 0.48762 D10 -0.87812 -0.00100 -0.00026 -0.00022 -0.00048 -0.87860 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-3.258731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461303 -0.263350 -0.061770 2 8 0 -0.724162 -0.604802 1.207135 3 7 0 0.821706 -0.038108 -0.425539 4 1 0 0.979662 0.349686 -1.343834 5 1 0 1.423606 0.318952 0.304471 6 1 0 -1.157537 -0.558953 -0.840299 7 8 0 -1.272830 0.796575 0.953271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.340076 0.000000 3 N 1.352470 2.318723 0.000000 4 H 2.023829 3.212711 1.009257 0.000000 5 H 2.006512 2.506198 1.011281 1.707319 0.000000 6 H 1.085463 2.093299 2.088231 2.376299 2.956943 7 O 1.676999 1.526217 2.642895 3.248095 2.814219 6 7 6 H 0.000000 7 O 2.251142 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.0061768 7.0117583 6.1062728 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.3298964605 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.65D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000713 -0.000577 -0.000168 Rot= 1.000000 -0.000113 -0.000004 0.000306 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.060412223 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018774175 0.024523687 0.023453495 2 8 0.000002483 0.000010771 -0.000000484 3 7 0.000040220 -0.000020994 -0.000005327 4 1 0.000007186 -0.000001180 -0.000003757 5 1 0.000006176 0.000006624 -0.000000799 6 1 -0.000016991 0.000004301 0.000014361 7 8 0.018735101 -0.024523209 -0.023457489 ------------------------------------------------------------------- Cartesian Forces: Max 0.024523687 RMS 0.011965418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021430872 RMS 0.005545580 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 19 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.22D-07 DEPred=-3.26D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 4.56D-03 DXMaxT set to 1.58D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.01416 0.01594 0.02165 0.04837 0.08630 Eigenvalues --- 0.11121 0.12435 0.14482 0.22519 0.27484 Eigenvalues --- 0.37880 0.47007 0.47302 0.528281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.96189335D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80009 0.29234 -0.06333 -0.02910 Iteration 1 RMS(Cart)= 0.00027199 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000859 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53238 -0.00186 0.00019 -0.00019 0.00000 2.53238 R2 2.55580 0.00005 0.00029 -0.00023 0.00006 2.55586 R3 2.05123 0.00542 -0.00023 0.00026 0.00003 2.05125 R4 3.16907 -0.02143 -0.00000 0.00000 0.00000 3.16907 R5 2.88413 -0.00672 -0.00049 0.00043 -0.00006 2.88408 R6 1.90722 0.00000 0.00009 -0.00008 0.00001 1.90723 R7 1.91104 0.00001 0.00008 -0.00007 0.00001 1.91105 R8 4.25404 -0.00987 -0.00032 -0.00046 -0.00077 4.25327 A1 2.07510 -0.00164 -0.00003 -0.00003 -0.00006 2.07504 A2 2.07594 0.00181 -0.00002 -0.00007 -0.00009 2.07585 A3 2.04983 -0.00154 0.00006 0.00005 0.00011 2.04993 A4 1.24407 -0.00737 0.00010 -0.00009 0.00002 1.24409 A5 2.04562 0.00001 0.00004 -0.00006 -0.00003 2.04559 A6 2.01447 0.00000 0.00007 -0.00006 -0.00002 2.01446 A7 2.01306 -0.00001 -0.00006 -0.00001 -0.00010 2.01296 A8 0.79178 -0.00565 0.00011 0.00024 0.00035 0.79213 A9 1.11655 0.00506 0.00012 0.00007 0.00018 1.11674 D1 1.93899 -0.00152 0.00022 0.00050 0.00073 1.93971 D2 -1.63779 -0.00534 0.00025 0.00039 0.00065 -1.63714 D3 -2.98594 -0.00147 -0.00014 -0.00000 -0.00015 -2.98608 D4 -0.52504 -0.00147 -0.00022 -0.00019 -0.00040 -0.52544 D5 0.58438 0.00146 -0.00014 0.00013 -0.00002 0.58437 D6 3.04528 0.00146 -0.00022 -0.00005 -0.00027 3.04501 D7 1.12049 0.00561 -0.00032 0.00004 -0.00029 1.12020 D8 -2.45005 0.00180 -0.00031 -0.00009 -0.00040 -2.45045 D9 0.48762 0.00060 -0.00003 0.00014 0.00011 0.48773 D10 -0.87860 -0.00100 -0.00006 0.00025 0.00019 -0.87841 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-2.200395D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3401 -DE/DX = -0.0019 ! ! R2 R(1,3) 1.3525 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.0855 -DE/DX = 0.0054 ! ! R4 R(1,7) 1.677 -DE/DX = -0.0214 ! ! R5 R(2,7) 1.5262 -DE/DX = -0.0067 ! ! R6 R(3,4) 1.0093 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0113 -DE/DX = 0.0 ! ! R8 R(6,7) 2.2511 -DE/DX = -0.0099 ! ! A1 A(2,1,3) 118.8942 -DE/DX = -0.0016 ! ! A2 A(2,1,6) 118.9427 -DE/DX = 0.0018 ! ! A3 A(3,1,6) 117.4463 -DE/DX = -0.0015 ! ! A4 A(1,2,7) 71.28 -DE/DX = -0.0074 ! ! A5 A(1,3,4) 117.2056 -DE/DX = 0.0 ! ! A6 A(1,3,5) 115.4207 -DE/DX = 0.0 ! ! A7 A(4,3,5) 115.3401 -DE/DX = 0.0 ! ! A8 A(1,6,7) 45.3657 -DE/DX = -0.0056 ! ! A9 A(2,7,6) 63.9738 -DE/DX = 0.0051 ! ! D1 D(3,1,2,7) 111.0959 -DE/DX = -0.0015 ! ! D2 D(6,1,2,7) -93.8383 -DE/DX = -0.0053 ! ! D3 D(2,1,3,4) -171.0817 -DE/DX = -0.0015 ! ! D4 D(2,1,3,5) -30.0828 -DE/DX = -0.0015 ! ! D5 D(6,1,3,4) 33.4827 -DE/DX = 0.0015 ! ! D6 D(6,1,3,5) 174.4816 -DE/DX = 0.0015 ! ! D7 D(2,1,6,7) 64.1993 -DE/DX = 0.0056 ! ! D8 D(3,1,6,7) -140.3774 -DE/DX = 0.0018 ! ! D9 D(1,2,7,6) 27.9386 -DE/DX = 0.0006 ! ! D10 D(1,6,7,2) -50.3399 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02138366 RMS(Int)= 0.03528879 Iteration 2 RMS(Cart)= 0.00680487 RMS(Int)= 0.03400764 Iteration 3 RMS(Cart)= 0.00014271 RMS(Int)= 0.03400721 Iteration 4 RMS(Cart)= 0.00000656 RMS(Int)= 0.03400721 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.03400721 Iteration 1 RMS(Cart)= 0.01248615 RMS(Int)= 0.01513732 Iteration 2 RMS(Cart)= 0.00555056 RMS(Int)= 0.01688815 Iteration 3 RMS(Cart)= 0.00246603 RMS(Int)= 0.01862217 Iteration 4 RMS(Cart)= 0.00109520 RMS(Int)= 0.01952970 Iteration 5 RMS(Cart)= 0.00048630 RMS(Int)= 0.01995550 Iteration 6 RMS(Cart)= 0.00021591 RMS(Int)= 0.02014872 Iteration 7 RMS(Cart)= 0.00009586 RMS(Int)= 0.02023529 Iteration 8 RMS(Cart)= 0.00004256 RMS(Int)= 0.02027388 Iteration 9 RMS(Cart)= 0.00001889 RMS(Int)= 0.02029104 Iteration 10 RMS(Cart)= 0.00000839 RMS(Int)= 0.02029867 Iteration 11 RMS(Cart)= 0.00000372 RMS(Int)= 0.02030205 Iteration 12 RMS(Cart)= 0.00000165 RMS(Int)= 0.02030356 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.02030422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480694 -0.247928 -0.041429 2 8 0 -0.715234 -0.606767 1.216982 3 7 0 0.802735 -0.027548 -0.406817 4 1 0 0.960918 0.360706 -1.324886 5 1 0 1.407111 0.326354 0.322693 6 1 0 -1.185020 -0.566317 -0.855506 7 8 0 -1.180674 0.761500 0.882398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.329426 0.000000 3 N 1.352503 2.297052 0.000000 4 H 2.023843 3.194774 1.009264 0.000000 5 H 2.006537 2.484918 1.011287 1.707274 0.000000 6 H 1.122573 2.125451 2.107786 2.384269 2.983984 7 O 1.537002 1.483487 2.493709 3.101477 2.683143 6 7 6 H 0.000000 7 O 2.187105 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2077170 7.5780469 6.5665099 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.3573311756 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.82D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.028957 -0.014518 -0.013045 Rot= 0.999992 0.003375 -0.000290 0.001944 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.067400917 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030392848 0.025441849 -0.013682544 2 8 -0.001228569 -0.022563638 0.022357013 3 7 0.014738036 -0.004021348 -0.008070950 4 1 0.000005749 0.000172460 0.000929068 5 1 -0.001056940 0.001141661 -0.000683600 6 1 0.013967150 0.002740400 0.015940296 7 8 0.003967422 -0.002911384 -0.016789284 ------------------------------------------------------------------- Cartesian Forces: Max 0.030392848 RMS 0.013511496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018696572 RMS 0.006790420 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01419 0.01594 0.02173 0.04852 0.08590 Eigenvalues --- 0.11117 0.12425 0.14337 0.22205 0.27100 Eigenvalues --- 0.37846 0.47005 0.47296 0.528721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.13486611D-03 EMin= 1.41925631D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02583394 RMS(Int)= 0.00141966 Iteration 2 RMS(Cart)= 0.00097106 RMS(Int)= 0.00114422 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00114422 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114422 Iteration 1 RMS(Cart)= 0.00005444 RMS(Int)= 0.00006526 Iteration 2 RMS(Cart)= 0.00002392 RMS(Int)= 0.00007286 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00008020 Iteration 4 RMS(Cart)= 0.00000462 RMS(Int)= 0.00008399 Iteration 5 RMS(Cart)= 0.00000203 RMS(Int)= 0.00008575 Iteration 6 RMS(Cart)= 0.00000089 RMS(Int)= 0.00008654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51225 0.01870 0.00000 0.04983 0.04981 2.56206 R2 2.55586 0.01466 0.00000 0.03309 0.03309 2.58895 R3 2.12135 -0.01338 0.00000 -0.06282 -0.06289 2.05846 R4 2.90451 -0.00602 0.00000 0.00000 -0.00001 2.90451 R5 2.80338 0.00872 0.00000 0.07175 0.07235 2.87573 R6 1.90723 -0.00078 0.00000 0.00127 0.00127 1.90850 R7 1.91106 -0.00073 0.00000 0.00110 0.00110 1.91215 R8 4.13303 -0.01002 0.00000 -0.03420 -0.03392 4.09911 A1 2.05683 0.00293 0.00000 0.00578 0.00424 2.06107 A2 2.09348 0.00001 0.00000 -0.03340 -0.03435 2.05912 A3 2.03273 -0.00587 0.00000 -0.01214 -0.01351 2.01921 A4 1.15153 -0.00912 0.00000 -0.03048 -0.02985 1.12167 A5 2.04559 0.00009 0.00000 -0.03078 -0.03308 2.01251 A6 2.01446 -0.00088 0.00000 -0.02544 -0.02777 1.98668 A7 2.01296 -0.00026 0.00000 -0.02604 -0.02936 1.98360 A8 0.72321 -0.00087 0.00000 0.00441 0.00426 0.72747 A9 1.18087 0.00389 0.00000 -0.01604 -0.01661 1.16426 D1 1.92045 0.00245 0.00000 0.05409 0.05395 1.97441 D2 -1.70311 -0.00573 0.00000 -0.03834 -0.03757 -1.74067 D3 -3.00431 -0.00283 0.00000 0.00390 0.00281 -3.00150 D4 -0.54367 -0.00441 0.00000 -0.12110 -0.12004 -0.66371 D5 0.60255 0.00355 0.00000 0.09923 0.09817 0.70072 D6 3.06319 0.00197 0.00000 -0.02577 -0.02467 3.03851 D7 1.18892 0.00423 0.00000 0.02537 0.02413 1.21305 D8 -2.42823 -0.00152 0.00000 -0.06094 -0.06030 -2.48852 D9 0.49682 -0.00339 0.00000 -0.00033 -0.00085 0.49597 D10 -0.89314 -0.00550 0.00000 -0.03760 -0.03813 -0.93126 Item Value Threshold Converged? Maximum Force 0.019122 0.000450 NO RMS Force 0.006736 0.000300 NO Maximum Displacement 0.055845 0.001800 NO RMS Displacement 0.025979 0.001200 NO Predicted change in Energy=-2.675882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484785 -0.228878 -0.043918 2 8 0 -0.736944 -0.636319 1.224369 3 7 0 0.821733 -0.056345 -0.418327 4 1 0 0.958735 0.366798 -1.325053 5 1 0 1.405929 0.339538 0.306841 6 1 0 -1.161928 -0.558760 -0.830818 7 8 0 -1.193597 0.773966 0.880340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.355782 0.000000 3 N 1.370015 2.337583 0.000000 4 H 2.019872 3.221974 1.009936 0.000000 5 H 2.005225 2.527065 1.011868 1.692277 0.000000 6 H 1.089291 2.100100 2.087458 2.366038 2.948745 7 O 1.536998 1.521773 2.537224 3.108388 2.697250 6 7 6 H 0.000000 7 O 2.169153 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6898586 7.4182395 6.3482758 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8729117639 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.67D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.005459 -0.014559 0.000498 Rot= 0.999982 -0.002636 0.002264 0.004952 Ang= -0.69 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.070119174 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017405263 0.021078564 0.014171842 2 8 -0.001316779 -0.000005410 0.002061130 3 7 0.001520296 -0.000403035 0.000041487 4 1 0.000289319 0.000058553 -0.000283774 5 1 0.000338849 0.000624745 -0.000054189 6 1 0.001441397 -0.000372330 0.001346780 7 8 0.015132182 -0.020981087 -0.017283277 ------------------------------------------------------------------- Cartesian Forces: Max 0.021078564 RMS 0.009584596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016995961 RMS 0.004451528 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-03 DEPred=-2.68D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.6652D+00 6.9631D-01 Trust test= 1.02D+00 RLast= 2.32D-01 DXMaxT set to 1.58D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01420 0.01676 0.02275 0.05031 0.08530 Eigenvalues --- 0.11056 0.12416 0.15273 0.21529 0.25668 Eigenvalues --- 0.36924 0.47027 0.47320 0.517221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.64667486D-04 EMin= 1.42045537D-02 Quartic linear search produced a step of 0.07107. Iteration 1 RMS(Cart)= 0.01387811 RMS(Int)= 0.00031097 Iteration 2 RMS(Cart)= 0.00016525 RMS(Int)= 0.00019072 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019072 Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56206 0.00126 0.00354 0.00538 0.00874 2.57080 R2 2.58895 0.00217 0.00235 0.00644 0.00880 2.59775 R3 2.05846 0.00279 -0.00447 -0.00520 -0.00946 2.04900 R4 2.90451 -0.01700 -0.00000 0.00000 0.00001 2.90451 R5 2.87573 -0.00590 0.00514 -0.01110 -0.00570 2.87003 R6 1.90850 0.00032 0.00009 0.00174 0.00183 1.91034 R7 1.91215 0.00040 0.00008 0.00163 0.00171 1.91386 R8 4.09911 -0.00754 -0.00241 0.03936 0.03672 4.13582 A1 2.06107 -0.00130 0.00030 -0.00241 -0.00227 2.05879 A2 2.05912 0.00079 -0.00244 -0.00444 -0.00685 2.05227 A3 2.01921 -0.00101 -0.00096 0.00047 -0.00077 2.01845 A4 1.12167 -0.00612 -0.00212 0.00189 -0.00022 1.12145 A5 2.01251 0.00020 -0.00235 -0.00216 -0.00475 2.00776 A6 1.98668 0.00025 -0.00197 -0.00213 -0.00434 1.98234 A7 1.98360 -0.00040 -0.00209 -0.00834 -0.01078 1.97282 A8 0.72747 -0.00486 0.00030 -0.01890 -0.01874 0.70873 A9 1.16426 0.00434 -0.00118 -0.01120 -0.01235 1.15191 D1 1.97441 -0.00209 0.00383 -0.02607 -0.02241 1.95200 D2 -1.74067 -0.00516 -0.00267 -0.03744 -0.04015 -1.78083 D3 -3.00150 -0.00140 0.00020 -0.00537 -0.00524 -3.00674 D4 -0.66371 -0.00153 -0.00853 -0.02281 -0.03118 -0.69489 D5 0.70072 0.00102 0.00698 0.00730 0.01412 0.71484 D6 3.03851 0.00089 -0.00175 -0.01014 -0.01182 3.02669 D7 1.21305 0.00376 0.00172 0.00602 0.00737 1.22042 D8 -2.48852 0.00065 -0.00429 -0.00596 -0.01040 -2.49892 D9 0.49597 0.00001 -0.00006 -0.00615 -0.00656 0.48940 D10 -0.93126 -0.00224 -0.00271 -0.02069 -0.02361 -0.95487 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.043568 0.001800 NO RMS Displacement 0.013918 0.001200 NO Predicted change in Energy=-9.492354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491347 -0.228309 -0.049295 2 8 0 -0.749906 -0.642761 1.220384 3 7 0 0.822390 -0.060267 -0.417495 4 1 0 0.961575 0.363430 -1.324710 5 1 0 1.395978 0.355518 0.306266 6 1 0 -1.159007 -0.566771 -0.833736 7 8 0 -1.170542 0.779161 0.892020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.360408 0.000000 3 N 1.374669 2.343941 0.000000 4 H 2.021836 3.227861 1.010906 0.000000 5 H 2.007305 2.537122 1.012773 1.687854 0.000000 6 H 1.084285 2.095840 2.087041 2.367108 2.945874 7 O 1.537002 1.518756 2.528091 3.103650 2.666384 6 7 6 H 0.000000 7 O 2.188584 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6038585 7.4201304 6.3612482 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.8089823039 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.001951 -0.003105 0.001331 Rot= 0.999973 -0.004589 -0.000619 0.005769 Ang= -0.85 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.070142721 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011352682 0.022209783 0.020733426 2 8 0.000239612 -0.000047046 0.000637207 3 7 -0.000135455 -0.000440425 -0.000213793 4 1 -0.000117447 -0.000340240 0.000027245 5 1 -0.000202299 -0.000076138 -0.000069998 6 1 -0.001432357 0.000595831 -0.000760105 7 8 0.013000628 -0.021901764 -0.020353983 ------------------------------------------------------------------- Cartesian Forces: Max 0.022209783 RMS 0.010044925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018074580 RMS 0.004674807 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 20 out of 21 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 DE= -2.35D-05 DEPred=-9.49D-05 R= 2.48D-01 Trust test= 2.48D-01 RLast= 8.10D-02 DXMaxT set to 1.58D+00 ITU= 0 1 0 Eigenvalues --- 0.01390 0.01836 0.03295 0.04858 0.09106 Eigenvalues --- 0.11094 0.12424 0.15193 0.22003 0.26409 Eigenvalues --- 0.35211 0.47033 0.47360 0.506831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.22213550D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60091 0.39909 Iteration 1 RMS(Cart)= 0.00800847 RMS(Int)= 0.00008126 Iteration 2 RMS(Cart)= 0.00004636 RMS(Int)= 0.00003551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003551 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57080 -0.00069 -0.00349 0.00495 0.00150 2.57230 R2 2.59775 -0.00047 -0.00351 0.00248 -0.00103 2.59672 R3 2.04900 0.00653 0.00378 -0.00219 0.00154 2.05054 R4 2.90451 -0.01807 -0.00000 0.00000 -0.00001 2.90451 R5 2.87003 -0.00495 0.00228 -0.00357 -0.00135 2.86868 R6 1.91034 -0.00018 -0.00073 0.00058 -0.00015 1.91018 R7 1.91386 -0.00020 -0.00068 0.00054 -0.00014 1.91372 R8 4.13582 -0.00858 -0.01465 -0.00892 -0.02352 4.11230 A1 2.05879 -0.00081 0.00091 -0.00076 0.00017 2.05897 A2 2.05227 0.00059 0.00274 -0.00142 0.00128 2.05355 A3 2.01845 -0.00140 0.00031 0.00053 0.00090 2.01934 A4 1.12145 -0.00646 0.00009 -0.00005 0.00005 1.12150 A5 2.00776 -0.00005 0.00190 -0.00242 -0.00049 2.00727 A6 1.98234 -0.00009 0.00173 -0.00131 0.00046 1.98280 A7 1.97282 0.00019 0.00430 -0.00329 0.00106 1.97388 A8 0.70873 -0.00421 0.00748 0.00373 0.01123 0.71996 A9 1.15191 0.00487 0.00493 0.00317 0.00810 1.16001 D1 1.95200 0.00010 0.00894 0.00965 0.01864 1.97064 D2 -1.78083 -0.00317 0.01603 0.00698 0.02303 -1.75780 D3 -3.00674 -0.00147 0.00209 -0.00942 -0.00732 -3.01407 D4 -0.69489 -0.00134 0.01244 -0.01817 -0.00575 -0.70064 D5 0.71484 0.00108 -0.00563 -0.00616 -0.01176 0.70308 D6 3.02669 0.00121 0.00472 -0.01491 -0.01019 3.01650 D7 1.22042 0.00403 -0.00294 -0.00540 -0.00827 1.21214 D8 -2.49892 0.00101 0.00415 -0.00843 -0.00423 -2.50315 D9 0.48940 0.00112 0.00262 0.00101 0.00366 0.49307 D10 -0.95487 -0.00064 0.00942 -0.00074 0.00874 -0.94613 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.027421 0.001800 NO RMS Displacement 0.007999 0.001200 NO Predicted change in Energy=-4.689122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488097 -0.225798 -0.047269 2 8 0 -0.745947 -0.642206 1.222767 3 7 0 0.824952 -0.061387 -0.417527 4 1 0 0.963239 0.357604 -1.326972 5 1 0 1.400487 0.355856 0.303741 6 1 0 -1.160439 -0.556585 -0.832113 7 8 0 -1.185052 0.772516 0.890807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.361204 0.000000 3 N 1.374126 2.344278 0.000000 4 H 2.020983 3.228329 1.010825 0.000000 5 H 2.007058 2.539275 1.012699 1.688316 0.000000 6 H 1.085101 2.098015 2.087794 2.364453 2.946363 7 O 1.536998 1.518041 2.539144 3.115421 2.683890 6 7 6 H 0.000000 7 O 2.176137 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7116748 7.3870823 6.3358988 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7527148415 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.80D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.001907 -0.000408 0.001719 Rot= 0.999995 0.001289 0.000547 -0.002657 Ang= 0.34 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.070183043 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013752114 0.020775489 0.020123824 2 8 -0.000008407 -0.000179041 -0.000265391 3 7 -0.000565079 0.000570527 0.000347958 4 1 -0.000026399 -0.000193705 0.000013571 5 1 0.000036606 -0.000109298 -0.000049723 6 1 -0.000477205 -0.000270855 -0.000493664 7 8 0.014792597 -0.020593117 -0.019676575 ------------------------------------------------------------------- Cartesian Forces: Max 0.020775489 RMS 0.009897672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018229950 RMS 0.004687029 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 20 out of 21 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= -4.03D-05 DEPred=-4.69D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 2.6652D+00 1.3876D-01 Trust test= 8.60D-01 RLast= 4.63D-02 DXMaxT set to 1.58D+00 ITU= 1 0 1 0 Eigenvalues --- 0.01359 0.01883 0.03427 0.05797 0.09475 Eigenvalues --- 0.11212 0.12424 0.14698 0.22065 0.27999 Eigenvalues --- 0.34639 0.46979 0.47328 0.520941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.02518040D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85235 0.06224 0.08541 Iteration 1 RMS(Cart)= 0.00140151 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57230 -0.00136 -0.00097 0.00003 -0.00093 2.57137 R2 2.59672 -0.00058 -0.00060 -0.00082 -0.00142 2.59530 R3 2.05054 0.00556 0.00058 0.00109 0.00165 2.05219 R4 2.90451 -0.01823 0.00000 0.00000 0.00000 2.90451 R5 2.86868 -0.00490 0.00069 0.00023 0.00091 2.86960 R6 1.91018 -0.00010 -0.00013 -0.00018 -0.00032 1.90986 R7 1.91372 -0.00006 -0.00013 -0.00015 -0.00027 1.91345 R8 4.11230 -0.00805 0.00034 0.00159 0.00194 4.11424 A1 2.05897 -0.00116 0.00017 0.00067 0.00084 2.05981 A2 2.05355 0.00052 0.00040 -0.00101 -0.00062 2.05294 A3 2.01934 -0.00086 -0.00007 0.00087 0.00082 2.02016 A4 1.12150 -0.00640 0.00001 -0.00007 -0.00006 1.12145 A5 2.00727 -0.00000 0.00048 0.00162 0.00210 2.00936 A6 1.98280 0.00015 0.00030 0.00221 0.00250 1.98530 A7 1.97388 0.00003 0.00076 0.00214 0.00290 1.97678 A8 0.71996 -0.00476 -0.00006 -0.00054 -0.00059 0.71937 A9 1.16001 0.00421 -0.00014 -0.00056 -0.00071 1.15930 D1 1.97064 -0.00162 -0.00084 -0.00240 -0.00323 1.96741 D2 -1.75780 -0.00452 0.00003 -0.00117 -0.00113 -1.75893 D3 -3.01407 -0.00133 0.00153 -0.00658 -0.00506 -3.01912 D4 -0.70064 -0.00112 0.00351 0.00058 0.00410 -0.69655 D5 0.70308 0.00106 0.00053 -0.00717 -0.00664 0.69643 D6 3.01650 0.00126 0.00251 -0.00001 0.00251 3.01901 D7 1.21214 0.00463 0.00059 0.00014 0.00074 1.21288 D8 -2.50315 0.00168 0.00151 0.00130 0.00281 -2.50034 D9 0.49307 0.00091 0.00002 0.00037 0.00040 0.49347 D10 -0.94613 -0.00111 0.00073 -0.00105 -0.00031 -0.94644 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.004835 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy=-3.701415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488098 -0.226090 -0.047070 2 8 0 -0.746331 -0.643007 1.222194 3 7 0 0.823945 -0.058829 -0.416829 4 1 0 0.963566 0.356151 -1.327722 5 1 0 1.401149 0.355984 0.304304 6 1 0 -1.161048 -0.557071 -0.832520 7 8 0 -1.184041 0.772863 0.891077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.360711 0.000000 3 N 1.373374 2.343807 0.000000 4 H 2.021485 3.228643 1.010657 0.000000 5 H 2.007867 2.540113 1.012554 1.689670 0.000000 6 H 1.085975 2.097909 2.088359 2.364992 2.948032 7 O 1.536998 1.518525 2.536600 3.115916 2.683524 6 7 6 H 0.000000 7 O 2.177164 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6944025 7.3944351 6.3408843 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7708315216 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000101 0.001139 0.000203 Rot= 1.000000 -0.000334 -0.000001 -0.000030 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.070187248 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014224478 0.020957345 0.019536141 2 8 0.000003976 -0.000089340 0.000054310 3 7 -0.000167673 0.000073281 0.000087568 4 1 -0.000024006 -0.000102918 0.000064793 5 1 -0.000042707 -0.000007917 -0.000071587 6 1 -0.000059342 -0.000050954 -0.000148769 7 8 0.014514230 -0.020779497 -0.019522457 ------------------------------------------------------------------- Cartesian Forces: Max 0.020957345 RMS 0.009872729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018002756 RMS 0.004624209 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.20D-06 DEPred=-3.70D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 2.6652D+00 3.6164D-02 Trust test= 1.14D+00 RLast= 1.21D-02 DXMaxT set to 1.58D+00 ITU= 1 1 0 1 0 Eigenvalues --- 0.01161 0.01903 0.03217 0.05755 0.09771 Eigenvalues --- 0.11230 0.12442 0.15361 0.22045 0.26383 Eigenvalues --- 0.34697 0.46941 0.47350 0.502021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.57671199D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60677 -0.39586 -0.09213 -0.11879 Iteration 1 RMS(Cart)= 0.00163272 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57137 -0.00104 0.00079 -0.00058 0.00020 2.57157 R2 2.59530 -0.00025 -0.00003 -0.00072 -0.00076 2.59454 R3 2.05219 0.00508 0.00020 0.00042 0.00063 2.05282 R4 2.90451 -0.01800 -0.00000 0.00000 0.00000 2.90451 R5 2.86960 -0.00502 -0.00041 0.00071 0.00032 2.86992 R6 1.90986 -0.00010 -0.00001 -0.00029 -0.00030 1.90956 R7 1.91345 -0.00008 0.00001 -0.00025 -0.00025 1.91320 R8 4.11424 -0.00813 0.00058 0.00065 0.00123 4.11547 A1 2.05981 -0.00116 0.00028 -0.00013 0.00015 2.05996 A2 2.05294 0.00070 -0.00092 0.00086 -0.00005 2.05289 A3 2.02016 -0.00110 0.00059 -0.00096 -0.00037 2.01979 A4 1.12145 -0.00634 -0.00005 -0.00008 -0.00013 1.12132 A5 2.00936 -0.00001 0.00060 -0.00029 0.00030 2.00966 A6 1.98530 0.00003 0.00110 -0.00021 0.00088 1.98618 A7 1.97678 0.00001 0.00070 0.00006 0.00075 1.97754 A8 0.71937 -0.00469 -0.00021 -0.00023 -0.00045 0.71892 A9 1.15930 0.00428 -0.00019 0.00005 -0.00014 1.15916 D1 1.96741 -0.00134 -0.00069 0.00056 -0.00014 1.96727 D2 -1.75893 -0.00444 -0.00060 -0.00014 -0.00074 -1.75967 D3 -3.01912 -0.00128 -0.00524 -0.00032 -0.00556 -3.02468 D4 -0.69655 -0.00125 -0.00243 -0.00075 -0.00317 -0.69972 D5 0.69643 0.00117 -0.00484 -0.00023 -0.00507 0.69136 D6 3.01901 0.00120 -0.00203 -0.00066 -0.00269 3.01632 D7 1.21288 0.00450 -0.00042 0.00078 0.00034 1.21322 D8 -2.50034 0.00143 -0.00042 0.00036 -0.00008 -2.50042 D9 0.49347 0.00074 0.00024 -0.00024 -0.00002 0.49345 D10 -0.94644 -0.00110 -0.00115 0.00091 -0.00025 -0.94669 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005382 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy=-4.630511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488037 -0.225571 -0.046910 2 8 0 -0.746783 -0.644208 1.221798 3 7 0 0.823720 -0.058193 -0.416142 4 1 0 0.963857 0.353302 -1.328358 5 1 0 1.400928 0.358051 0.303980 6 1 0 -1.160771 -0.555843 -0.833303 7 8 0 -1.183772 0.772462 0.892371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.360818 0.000000 3 N 1.372973 2.343660 0.000000 4 H 2.021188 3.228717 1.010497 0.000000 5 H 2.007966 2.541569 1.012424 1.689846 0.000000 6 H 1.086308 2.098245 2.088034 2.363402 2.948036 7 O 1.536999 1.518695 2.536181 3.117634 2.683022 6 7 6 H 0.000000 7 O 2.177813 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.6939410 7.3950795 6.3413377 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7726661522 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.77D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000117 0.000215 0.000705 Rot= 1.000000 -0.000449 0.000010 0.000096 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.070187898 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014548103 0.020785548 0.019534163 2 8 -0.000009465 0.000000922 0.000025005 3 7 -0.000007763 0.000014194 -0.000001638 4 1 0.000008198 -0.000011178 0.000000523 5 1 0.000009441 0.000004621 -0.000008193 6 1 0.000040317 0.000027961 0.000030415 7 8 0.014507375 -0.020822069 -0.019580276 ------------------------------------------------------------------- Cartesian Forces: Max 0.020822069 RMS 0.009886702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017985927 RMS 0.004619249 Search for a local minimum. Step number 6 out of a maximum of 37 on scan point 20 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.50D-07 DEPred=-4.63D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.90D-03 DXMaxT set to 1.58D+00 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00877 0.01887 0.03122 0.05780 0.09722 Eigenvalues --- 0.11175 0.12450 0.15658 0.22065 0.28989 Eigenvalues --- 0.33962 0.46285 0.47271 0.502931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.30179600D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07710 0.01327 -0.05984 -0.01965 -0.01089 Iteration 1 RMS(Cart)= 0.00034558 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57157 -0.00107 0.00007 0.00002 0.00010 2.57167 R2 2.59454 0.00001 -0.00012 0.00009 -0.00004 2.59451 R3 2.05282 0.00494 0.00014 -0.00028 -0.00015 2.05268 R4 2.90451 -0.01799 -0.00000 0.00000 0.00000 2.90451 R5 2.86992 -0.00505 0.00000 -0.00004 -0.00003 2.86989 R6 1.90956 -0.00000 -0.00004 0.00000 -0.00004 1.90953 R7 1.91320 0.00000 -0.00003 0.00001 -0.00002 1.91318 R8 4.11547 -0.00821 -0.00005 -0.00009 -0.00013 4.11534 A1 2.05996 -0.00114 0.00007 0.00000 0.00007 2.06003 A2 2.05289 0.00070 -0.00009 0.00016 0.00006 2.05295 A3 2.01979 -0.00111 0.00006 -0.00014 -0.00008 2.01971 A4 1.12132 -0.00631 -0.00002 -0.00000 -0.00001 1.12131 A5 2.00966 0.00001 0.00015 0.00006 0.00021 2.00987 A6 1.98618 0.00002 0.00026 0.00008 0.00034 1.98652 A7 1.97754 -0.00001 0.00024 -0.00009 0.00014 1.97768 A8 0.71892 -0.00467 0.00005 -0.00002 0.00003 0.71895 A9 1.15916 0.00426 0.00004 0.00002 0.00005 1.15921 D1 1.96727 -0.00135 0.00002 -0.00003 -0.00001 1.96726 D2 -1.75967 -0.00444 0.00011 -0.00005 0.00006 -1.75961 D3 -3.02468 -0.00123 -0.00117 0.00002 -0.00115 -3.02583 D4 -0.69972 -0.00122 -0.00039 0.00003 -0.00035 -0.70008 D5 0.69136 0.00120 -0.00120 -0.00006 -0.00126 0.69010 D6 3.01632 0.00121 -0.00042 -0.00005 -0.00047 3.01585 D7 1.21322 0.00448 -0.00008 0.00006 -0.00003 1.21319 D8 -2.50042 0.00144 0.00001 0.00008 0.00008 -2.50033 D9 0.49345 0.00071 0.00008 -0.00012 -0.00005 0.49340 D10 -0.94669 -0.00110 -0.00004 0.00006 0.00003 -0.94667 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.401398D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3608 -DE/DX = -0.0011 ! ! R2 R(1,3) 1.373 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0863 -DE/DX = 0.0049 ! ! R4 R(1,7) 1.537 -DE/DX = -0.018 ! ! R5 R(2,7) 1.5187 -DE/DX = -0.0051 ! ! R6 R(3,4) 1.0105 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0124 -DE/DX = 0.0 ! ! R8 R(6,7) 2.1778 -DE/DX = -0.0082 ! ! A1 A(2,1,3) 118.0273 -DE/DX = -0.0011 ! ! A2 A(2,1,6) 117.6217 -DE/DX = 0.0007 ! ! A3 A(3,1,6) 115.7253 -DE/DX = -0.0011 ! ! A4 A(1,2,7) 64.2471 -DE/DX = -0.0063 ! ! A5 A(1,3,4) 115.1453 -DE/DX = 0.0 ! ! A6 A(1,3,5) 113.7997 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3045 -DE/DX = 0.0 ! ! A8 A(1,6,7) 41.1912 -DE/DX = -0.0047 ! ! A9 A(2,7,6) 66.415 -DE/DX = 0.0043 ! ! D1 D(3,1,2,7) 112.7161 -DE/DX = -0.0013 ! ! D2 D(6,1,2,7) -100.8216 -DE/DX = -0.0044 ! ! D3 D(2,1,3,4) -173.3013 -DE/DX = -0.0012 ! ! D4 D(2,1,3,5) -40.091 -DE/DX = -0.0012 ! ! D5 D(6,1,3,4) 39.6122 -DE/DX = 0.0012 ! ! D6 D(6,1,3,5) 172.8225 -DE/DX = 0.0012 ! ! D7 D(2,1,6,7) 69.5121 -DE/DX = 0.0045 ! ! D8 D(3,1,6,7) -143.2632 -DE/DX = 0.0014 ! ! D9 D(1,2,7,6) 28.2724 -DE/DX = 0.0007 ! ! D10 D(1,6,7,2) -54.2415 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02134206 RMS(Int)= 0.03498942 Iteration 2 RMS(Cart)= 0.00684749 RMS(Int)= 0.03366500 Iteration 3 RMS(Cart)= 0.00013550 RMS(Int)= 0.03366459 Iteration 4 RMS(Cart)= 0.00000566 RMS(Int)= 0.03366459 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.03366459 Iteration 1 RMS(Cart)= 0.01223899 RMS(Int)= 0.01466127 Iteration 2 RMS(Cart)= 0.00533131 RMS(Int)= 0.01634687 Iteration 3 RMS(Cart)= 0.00231679 RMS(Int)= 0.01797782 Iteration 4 RMS(Cart)= 0.00100567 RMS(Int)= 0.01880980 Iteration 5 RMS(Cart)= 0.00043632 RMS(Int)= 0.01919056 Iteration 6 RMS(Cart)= 0.00018926 RMS(Int)= 0.01935919 Iteration 7 RMS(Cart)= 0.00008209 RMS(Int)= 0.01943295 Iteration 8 RMS(Cart)= 0.00003560 RMS(Int)= 0.01946506 Iteration 9 RMS(Cart)= 0.00001544 RMS(Int)= 0.01947901 Iteration 10 RMS(Cart)= 0.00000670 RMS(Int)= 0.01948507 Iteration 11 RMS(Cart)= 0.00000290 RMS(Int)= 0.01948769 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.01948883 Iteration 13 RMS(Cart)= 0.00000055 RMS(Int)= 0.01948932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505325 -0.207507 -0.026373 2 8 0 -0.741819 -0.645189 1.232566 3 7 0 0.806546 -0.046941 -0.398156 4 1 0 0.947244 0.363777 -1.310614 5 1 0 1.387724 0.365631 0.320868 6 1 0 -1.190585 -0.562957 -0.846666 7 8 0 -1.094642 0.733186 0.821810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.353669 0.000000 3 N 1.372956 2.326927 0.000000 4 H 2.021287 3.215387 1.010478 0.000000 5 H 2.008158 2.527431 1.012413 1.689900 0.000000 6 H 1.126413 2.128698 2.110916 2.375794 2.978773 7 O 1.397001 1.480920 2.389860 2.975398 2.558941 6 7 6 H 0.000000 7 O 2.114947 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1492241 7.9270220 6.7865122 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.9613698569 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 off. 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-5066/634847/Gau-165372.chk" B after Tr= 0.027984 -0.014466 -0.012325 Rot= 0.999993 0.003386 0.000120 0.001783 Ang= 0.44 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.071953610 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014013792 0.001216435 -0.032658311 2 8 -0.001070820 -0.021241647 0.019862643 3 7 0.014184719 -0.005547480 -0.008735758 4 1 0.000245018 -0.000262591 0.000518964 5 1 -0.001120185 0.001250303 -0.000439569 6 1 0.014716706 0.004212290 0.015593633 7 8 -0.012941646 0.020372689 0.005858398 ------------------------------------------------------------------- Cartesian Forces: Max 0.032658311 RMS 0.012941910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019231413 RMS 0.007466676 Search for a local minimum. Step number 1 out of a maximum of 37 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00878 0.01887 0.03171 0.05777 0.09640 Eigenvalues --- 0.11144 0.12424 0.15573 0.21763 0.28531 Eigenvalues --- 0.33841 0.46286 0.47268 0.503131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.94838458D-03 EMin= 8.77702704D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03036178 RMS(Int)= 0.00114710 Iteration 2 RMS(Cart)= 0.00091110 RMS(Int)= 0.00065668 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00065667 Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00003779 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00004216 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00004629 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00004837 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00004931 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00004973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55806 0.01795 0.00000 0.05127 0.05115 2.60922 R2 2.59451 0.01453 0.00000 0.03328 0.03328 2.62779 R3 2.12861 -0.01923 0.00000 -0.06087 -0.06080 2.06781 R4 2.63995 0.01501 0.00000 0.00000 -0.00000 2.63995 R5 2.79853 0.01397 0.00000 0.06282 0.06332 2.86185 R6 1.90953 -0.00054 0.00000 0.00160 0.00160 1.91112 R7 1.91318 -0.00045 0.00000 0.00172 0.00172 1.91491 R8 3.99667 -0.00112 0.00000 -0.03220 -0.03217 3.96450 A1 2.04495 0.00368 0.00000 -0.00091 -0.00261 2.04234 A2 2.05891 0.00037 0.00000 -0.02910 -0.03001 2.02890 A3 2.00534 -0.00646 0.00000 -0.02299 -0.02449 1.98085 A4 1.02713 -0.00015 0.00000 -0.02442 -0.02394 1.00319 A5 2.00987 0.00051 0.00000 -0.02080 -0.02150 1.98837 A6 1.98652 -0.00142 0.00000 -0.01847 -0.01918 1.96734 A7 1.97768 -0.00016 0.00000 -0.01657 -0.01765 1.96002 A8 0.65098 0.00427 0.00000 0.00198 0.00189 0.65287 A9 1.22304 -0.00143 0.00000 -0.01450 -0.01496 1.20808 D1 1.94719 0.00603 0.00000 0.06119 0.06110 2.00828 D2 -1.82401 -0.00014 0.00000 -0.03191 -0.03147 -1.85549 D3 -3.04397 -0.00192 0.00000 -0.05703 -0.05720 -3.10117 D4 -0.71822 -0.00313 0.00000 -0.12365 -0.12305 -0.84127 D5 0.70821 0.00177 0.00000 0.03574 0.03514 0.74335 D6 3.03396 0.00056 0.00000 -0.03087 -0.03071 3.00325 D7 1.27784 -0.00152 0.00000 0.01619 0.01513 1.29296 D8 -2.47947 -0.00405 0.00000 -0.06700 -0.06641 -2.54588 D9 0.50567 -0.00469 0.00000 -0.00448 -0.00477 0.50090 D10 -0.96517 -0.00273 0.00000 -0.03349 -0.03412 -0.99929 Item Value Threshold Converged? Maximum Force 0.017243 0.000450 NO RMS Force 0.006526 0.000300 NO Maximum Displacement 0.066218 0.001800 NO RMS Displacement 0.030501 0.001200 NO Predicted change in Energy=-2.593057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511339 -0.181036 -0.025796 2 8 0 -0.763244 -0.680230 1.236658 3 7 0 0.821571 -0.063557 -0.404252 4 1 0 0.953286 0.340826 -1.321804 5 1 0 1.390184 0.390185 0.301174 6 1 0 -1.162306 -0.542208 -0.827767 7 8 0 -1.119008 0.736020 0.835222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.380739 0.000000 3 N 1.390568 2.363157 0.000000 4 H 2.024131 3.245729 1.011324 0.000000 5 H 2.012211 2.580343 1.013325 1.681479 0.000000 6 H 1.094240 2.107167 2.084284 2.345112 2.942629 7 O 1.396999 1.514425 2.437512 3.017175 2.588601 6 7 6 H 0.000000 7 O 2.097922 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7518006 7.7322606 6.5495567 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.4963404726 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.54D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.012479 -0.006826 0.008272 Rot= 0.999976 -0.006048 0.001928 0.002896 Ang= -0.80 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.074589964 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065467 -0.005265797 -0.009155389 2 8 -0.001098384 -0.000512018 0.002121604 3 7 0.000688751 0.000197427 0.000022624 4 1 0.000259839 -0.000130790 0.000099672 5 1 0.000170062 0.000527899 -0.000394495 6 1 0.002257408 0.000860206 0.002203244 7 8 -0.002212209 0.004323072 0.005102740 ------------------------------------------------------------------- Cartesian Forces: Max 0.009155389 RMS 0.002918793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532254 RMS 0.001441300 Search for a local minimum. Step number 2 out of a maximum of 37 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-03 DEPred=-2.59D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.6652D+00 6.5079D-01 Trust test= 1.02D+00 RLast= 2.17D-01 DXMaxT set to 1.58D+00 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00871 0.01967 0.03215 0.05966 0.09905 Eigenvalues --- 0.11240 0.12384 0.15979 0.21082 0.26012 Eigenvalues --- 0.33320 0.46280 0.47266 0.500311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14265602D-04 EMin= 8.71311033D-03 Quartic linear search produced a step of 0.07914. Iteration 1 RMS(Cart)= 0.01507818 RMS(Int)= 0.00020692 Iteration 2 RMS(Cart)= 0.00017526 RMS(Int)= 0.00005876 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005876 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60922 0.00240 0.00405 0.00638 0.01039 2.61961 R2 2.62779 0.00120 0.00263 0.00069 0.00333 2.63112 R3 2.06781 -0.00403 -0.00481 -0.00639 -0.01117 2.05665 R4 2.63995 0.00453 -0.00000 0.00000 -0.00000 2.63994 R5 2.86185 0.00066 0.00501 -0.00582 -0.00074 2.86111 R6 1.91112 -0.00011 0.00013 -0.00059 -0.00047 1.91066 R7 1.91491 0.00006 0.00014 -0.00033 -0.00020 1.91471 R8 3.96450 0.00149 -0.00255 0.00658 0.00399 3.96849 A1 2.04234 0.00043 -0.00021 0.00292 0.00258 2.04492 A2 2.02890 0.00024 -0.00237 -0.00072 -0.00315 2.02575 A3 1.98085 -0.00009 -0.00194 0.00234 0.00026 1.98111 A4 1.00319 0.00134 -0.00189 0.00026 -0.00160 1.00160 A5 1.98837 0.00024 -0.00170 0.00182 0.00006 1.98844 A6 1.96734 0.00031 -0.00152 0.00541 0.00384 1.97118 A7 1.96002 -0.00046 -0.00140 -0.00244 -0.00392 1.95610 A8 0.65287 0.00083 0.00015 -0.00446 -0.00434 0.64853 A9 1.20808 -0.00083 -0.00118 -0.00118 -0.00238 1.20570 D1 2.00828 -0.00076 0.00484 -0.01635 -0.01154 1.99675 D2 -1.85549 -0.00003 -0.00249 -0.00938 -0.01185 -1.86734 D3 -3.10117 0.00019 -0.00453 -0.03049 -0.03502 -3.13619 D4 -0.84127 0.00005 -0.00974 -0.02732 -0.03700 -0.87827 D5 0.74335 -0.00064 0.00278 -0.03603 -0.03330 0.71005 D6 3.00325 -0.00078 -0.00243 -0.03286 -0.03529 2.96797 D7 1.29296 -0.00136 0.00120 -0.00155 -0.00046 1.29250 D8 -2.54588 -0.00045 -0.00526 0.00547 0.00024 -2.54564 D9 0.50090 -0.00117 -0.00038 -0.00366 -0.00409 0.49681 D10 -0.99929 -0.00077 -0.00270 -0.00752 -0.01030 -1.00959 Item Value Threshold Converged? Maximum Force 0.002701 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.043594 0.001800 NO RMS Displacement 0.015088 0.001200 NO Predicted change in Energy=-7.057457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513459 -0.180106 -0.026858 2 8 0 -0.775644 -0.692255 1.234336 3 7 0 0.822766 -0.062430 -0.399995 4 1 0 0.957786 0.320529 -1.325947 5 1 0 1.386389 0.413254 0.294749 6 1 0 -1.158986 -0.531651 -0.829465 7 8 0 -1.109709 0.732658 0.846615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386235 0.000000 3 N 1.392328 2.371209 0.000000 4 H 2.025544 3.253546 1.011076 0.000000 5 H 2.016168 2.603721 1.013221 1.678974 0.000000 6 H 1.088332 2.105236 2.081334 2.335258 2.938646 7 O 1.396999 1.514035 2.433240 3.027278 2.576253 6 7 6 H 0.000000 7 O 2.100035 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7443371 7.7093431 6.5393360 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.3898487652 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000738 -0.003057 0.005862 Rot= 0.999986 -0.004521 0.000323 0.002748 Ang= -0.61 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.074663017 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003389888 -0.003577416 -0.003461505 2 8 -0.000106931 0.000282184 -0.000105904 3 7 -0.000286204 -0.000197157 -0.000030841 4 1 -0.000008422 -0.000121073 -0.000106231 5 1 -0.000096917 0.000096005 0.000049194 6 1 -0.000196924 0.000018017 -0.000235178 7 8 -0.002694490 0.003499440 0.003890464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890464 RMS 0.001842343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003411183 RMS 0.000880896 Search for a local minimum. Step number 3 out of a maximum of 37 on scan point 21 out of 21 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 DE= -7.31D-05 DEPred=-7.06D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 2.6652D+00 2.2612D-01 Trust test= 1.04D+00 RLast= 7.54D-02 DXMaxT set to 1.58D+00 ITU= 1 1 0 Eigenvalues --- 0.00736 0.01954 0.03217 0.05943 0.10047 Eigenvalues --- 0.11523 0.12368 0.16067 0.21942 0.27328 Eigenvalues --- 0.33123 0.46279 0.47276 0.506811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.41683634D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30527 -0.30527 Iteration 1 RMS(Cart)= 0.00491849 RMS(Int)= 0.00002261 Iteration 2 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61961 0.00012 0.00317 -0.00240 0.00076 2.62037 R2 2.63112 -0.00037 0.00102 -0.00203 -0.00101 2.63010 R3 2.05665 -0.00079 -0.00341 0.00382 0.00042 2.05707 R4 2.63994 0.00341 -0.00000 0.00000 0.00000 2.63995 R5 2.86111 0.00055 -0.00022 -0.00123 -0.00145 2.85966 R6 1.91066 0.00005 -0.00014 0.00009 -0.00005 1.91060 R7 1.91471 0.00002 -0.00006 0.00006 0.00000 1.91471 R8 3.96849 0.00160 0.00122 -0.00198 -0.00077 3.96772 A1 2.04492 0.00031 0.00079 0.00018 0.00097 2.04589 A2 2.02575 0.00002 -0.00096 0.00072 -0.00024 2.02551 A3 1.98111 0.00001 0.00008 -0.00083 -0.00075 1.98036 A4 1.00160 0.00128 -0.00049 0.00069 0.00020 1.00180 A5 1.98844 0.00003 0.00002 0.00064 0.00066 1.98909 A6 1.97118 -0.00017 0.00117 -0.00044 0.00073 1.97191 A7 1.95610 0.00009 -0.00120 0.00271 0.00151 1.95761 A8 0.64853 0.00089 -0.00132 0.00179 0.00046 0.64899 A9 1.20570 -0.00071 -0.00073 0.00140 0.00068 1.20638 D1 1.99675 0.00051 -0.00352 0.00515 0.00162 1.99837 D2 -1.86734 0.00096 -0.00362 0.00490 0.00127 -1.86607 D3 -3.13619 0.00012 -0.01069 -0.00374 -0.01443 3.13256 D4 -0.87827 0.00012 -0.01130 0.00028 -0.01101 -0.88928 D5 0.71005 -0.00032 -0.01017 -0.00411 -0.01428 0.69577 D6 2.96797 -0.00032 -0.01077 -0.00008 -0.01085 2.95711 D7 1.29250 -0.00096 -0.00014 -0.00125 -0.00140 1.29110 D8 -2.54564 -0.00040 0.00007 -0.00111 -0.00104 -2.54668 D9 0.49681 -0.00012 -0.00125 0.00161 0.00035 0.49716 D10 -1.00959 0.00025 -0.00314 0.00275 -0.00040 -1.00999 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.015543 0.001800 NO RMS Displacement 0.004919 0.001200 NO Predicted change in Energy=-3.725260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512863 -0.178774 -0.026112 2 8 0 -0.777298 -0.695298 1.233273 3 7 0 0.823054 -0.061551 -0.398494 4 1 0 0.959023 0.312304 -1.327989 5 1 0 1.385773 0.419691 0.293150 6 1 0 -1.158215 -0.526707 -0.830731 7 8 0 -1.110332 0.730335 0.850338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386640 0.000000 3 N 1.391792 2.371797 0.000000 4 H 2.025461 3.254248 1.011047 0.000000 5 H 2.016161 2.608813 1.013222 1.679804 0.000000 6 H 1.088553 2.105619 2.080535 2.331073 2.937797 7 O 1.397001 1.513268 2.434059 3.033494 2.576334 6 7 6 H 0.000000 7 O 2.099628 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7738948 7.7023763 6.5357506 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.3889814028 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= -0.000473 -0.000063 0.002155 Rot= 0.999999 -0.001157 0.000125 0.000124 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.074667172 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002777233 -0.003849431 -0.003566237 2 8 -0.000025974 0.000020140 -0.000101174 3 7 -0.000139399 0.000045667 0.000060548 4 1 -0.000000228 -0.000023938 0.000010758 5 1 -0.000010194 0.000011520 -0.000016496 6 1 -0.000120325 -0.000047656 -0.000089062 7 8 -0.002481112 0.003843698 0.003701664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849431 RMS 0.001825009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003327213 RMS 0.000848995 Search for a local minimum. Step number 4 out of a maximum of 37 on scan point 21 out of 21 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= -4.15D-06 DEPred=-3.73D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 2.6652D+00 7.7572D-02 Trust test= 1.12D+00 RLast= 2.59D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00608 0.01947 0.03212 0.06014 0.10191 Eigenvalues --- 0.12078 0.12398 0.16367 0.21797 0.27434 Eigenvalues --- 0.33214 0.46312 0.47273 0.498611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.01388923D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16489 -0.13840 -0.02649 Iteration 1 RMS(Cart)= 0.00116692 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62037 0.00006 0.00040 -0.00049 -0.00009 2.62028 R2 2.63010 -0.00016 -0.00008 -0.00043 -0.00051 2.62959 R3 2.05707 -0.00088 -0.00023 0.00067 0.00045 2.05752 R4 2.63995 0.00333 0.00000 0.00000 -0.00000 2.63995 R5 2.85966 0.00082 -0.00026 0.00025 -0.00001 2.85965 R6 1.91060 -0.00002 -0.00002 -0.00008 -0.00010 1.91050 R7 1.91471 -0.00001 -0.00000 -0.00006 -0.00006 1.91465 R8 3.96772 0.00155 -0.00002 0.00038 0.00036 3.96808 A1 2.04589 0.00021 0.00023 0.00025 0.00048 2.04637 A2 2.02551 -0.00006 -0.00012 -0.00033 -0.00045 2.02507 A3 1.98036 0.00023 -0.00012 0.00036 0.00024 1.98060 A4 1.00180 0.00119 -0.00001 0.00003 0.00002 1.00182 A5 1.98909 0.00000 0.00011 0.00009 0.00020 1.98929 A6 1.97191 -0.00000 0.00022 0.00014 0.00037 1.97228 A7 1.95761 -0.00000 0.00015 0.00006 0.00021 1.95782 A8 0.64899 0.00085 -0.00004 -0.00003 -0.00007 0.64892 A9 1.20638 -0.00082 0.00005 -0.00025 -0.00020 1.20619 D1 1.99837 0.00021 -0.00004 -0.00057 -0.00061 1.99776 D2 -1.86607 0.00080 -0.00010 -0.00004 -0.00015 -1.86622 D3 3.13256 0.00021 -0.00331 -0.00005 -0.00336 3.12920 D4 -0.88928 0.00021 -0.00280 0.00025 -0.00254 -0.89182 D5 0.69577 -0.00025 -0.00324 -0.00029 -0.00352 0.69225 D6 2.95711 -0.00025 -0.00272 0.00002 -0.00271 2.95441 D7 1.29110 -0.00078 -0.00024 0.00011 -0.00013 1.29097 D8 -2.54668 -0.00021 -0.00017 0.00058 0.00042 -2.54626 D9 0.49716 -0.00012 -0.00005 0.00026 0.00020 0.49736 D10 -1.00999 0.00023 -0.00034 -0.00002 -0.00036 -1.01035 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003449 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-2.406148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512671 -0.178698 -0.025972 2 8 0 -0.777923 -0.696182 1.232795 3 7 0 0.823037 -0.061238 -0.398016 4 1 0 0.959257 0.310479 -1.328272 5 1 0 1.385492 0.421416 0.292809 6 1 0 -1.158313 -0.525842 -0.831021 7 8 0 -1.109736 0.730065 0.851112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386594 0.000000 3 N 1.391520 2.371871 0.000000 4 H 2.025303 3.254263 1.010993 0.000000 5 H 2.016131 2.610166 1.013188 1.679848 0.000000 6 H 1.088791 2.105481 2.080648 2.330406 2.937896 7 O 1.397001 1.513262 2.433534 3.034221 2.575486 6 7 6 H 0.000000 7 O 2.099817 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7755381 7.7031116 6.5365184 Standard basis: 6-311+G(2d,p) (5D, 7F) 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 125.3941266695 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 off. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 8.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634847/Gau-165372.chk" B after Tr= 0.000108 -0.000056 0.000424 Rot= 1.000000 -0.000342 0.000037 0.000144 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=33242706. 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) = -245.074667410 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002517066 -0.003841715 -0.003679818 2 8 0.000002320 0.000003747 -0.000012960 3 7 0.000001745 0.000009885 -0.000003975 4 1 0.000002800 -0.000003074 -0.000003995 5 1 -0.000000359 -0.000003111 0.000004041 6 1 -0.000004769 0.000002826 0.000002612 7 8 -0.002518803 0.003831441 0.003694095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841715 RMS 0.001816675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003360530 RMS 0.000856112 Search for a local minimum. Step number 5 out of a maximum of 37 on scan point 21 out of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.38D-07 DEPred=-2.41D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 6.29D-03 DXMaxT set to 1.58D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00594 0.01973 0.03236 0.06024 0.10185 Eigenvalues --- 0.12115 0.12466 0.16726 0.21738 0.26745 Eigenvalues --- 0.33234 0.46378 0.47274 0.502281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.16528583D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04792 -0.03398 -0.02091 0.00698 Iteration 1 RMS(Cart)= 0.00005922 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62028 0.00013 -0.00007 0.00003 -0.00004 2.62025 R2 2.62959 0.00001 -0.00006 0.00005 -0.00002 2.62958 R3 2.05752 -0.00099 0.00011 -0.00011 -0.00000 2.05751 R4 2.63995 0.00336 0.00000 0.00000 -0.00000 2.63995 R5 2.85965 0.00083 -0.00002 0.00002 0.00000 2.85965 R6 1.91050 0.00000 -0.00000 -0.00000 -0.00001 1.91050 R7 1.91465 0.00000 -0.00000 -0.00000 -0.00001 1.91464 R8 3.96808 0.00151 -0.00002 -0.00007 -0.00009 3.96799 A1 2.04637 0.00018 0.00002 -0.00000 0.00002 2.04638 A2 2.02507 -0.00001 -0.00000 -0.00000 -0.00001 2.02506 A3 1.98060 0.00018 -0.00000 0.00004 0.00003 1.98064 A4 1.00182 0.00119 0.00001 -0.00001 0.00001 1.00182 A5 1.98929 0.00001 0.00002 0.00010 0.00012 1.98941 A6 1.97228 -0.00000 0.00000 0.00004 0.00004 1.97232 A7 1.95782 0.00000 0.00006 0.00006 0.00012 1.95794 A8 0.64892 0.00086 0.00003 0.00001 0.00004 0.64897 A9 1.20619 -0.00080 0.00002 -0.00001 0.00001 1.20620 D1 1.99776 0.00026 0.00007 -0.00007 0.00000 1.99776 D2 -1.86622 0.00080 0.00009 -0.00002 0.00007 -1.86614 D3 3.12920 0.00022 -0.00012 -0.00007 -0.00019 3.12901 D4 -0.89182 0.00023 -0.00002 0.00015 0.00013 -0.89169 D5 0.69225 -0.00023 -0.00014 -0.00011 -0.00025 0.69200 D6 2.95441 -0.00022 -0.00003 0.00011 0.00007 2.95448 D7 1.29097 -0.00078 -0.00002 0.00001 -0.00002 1.29095 D8 -2.54626 -0.00025 0.00000 0.00004 0.00005 -2.54621 D9 0.49736 -0.00017 0.00004 -0.00002 0.00002 0.49739 D10 -1.01035 0.00025 0.00005 -0.00002 0.00003 -1.01032 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.466416D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3915 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0888 -DE/DX = -0.001 ! ! R4 R(1,7) 1.397 -DE/DX = 0.0034 ! ! R5 R(2,7) 1.5133 -DE/DX = 0.0008 ! ! R6 R(3,4) 1.011 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0132 -DE/DX = 0.0 ! ! R8 R(6,7) 2.0998 -DE/DX = 0.0015 ! ! A1 A(2,1,3) 117.2481 -DE/DX = 0.0002 ! ! A2 A(2,1,6) 116.0277 -DE/DX = 0.0 ! ! A3 A(3,1,6) 113.4801 -DE/DX = 0.0002 ! ! A4 A(1,2,7) 57.3999 -DE/DX = 0.0012 ! ! A5 A(1,3,4) 113.9779 -DE/DX = 0.0 ! ! A6 A(1,3,5) 113.0031 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.1748 -DE/DX = 0.0 ! ! A8 A(1,6,7) 37.1806 -DE/DX = 0.0009 ! ! A9 A(2,7,6) 69.1095 -DE/DX = -0.0008 ! ! D1 D(3,1,2,7) 114.4634 -DE/DX = 0.0003 ! ! D2 D(6,1,2,7) -106.9263 -DE/DX = 0.0008 ! ! D3 D(2,1,3,4) 179.2902 -DE/DX = 0.0002 ! ! D4 D(2,1,3,5) -51.0976 -DE/DX = 0.0002 ! ! D5 D(6,1,3,4) 39.6629 -DE/DX = -0.0002 ! ! D6 D(6,1,3,5) 169.2751 -DE/DX = -0.0002 ! ! D7 D(2,1,6,7) 73.9669 -DE/DX = -0.0008 ! ! D8 D(3,1,6,7) -145.89 -DE/DX = -0.0002 ! ! D9 D(1,2,7,6) 28.4968 -DE/DX = -0.0002 ! ! D10 D(1,6,7,2) -57.889 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -245.0 to energies): 1 2 3 4 5 Eigenvalues -- 0.045551 0.043866 0.041661 0.038771 0.035005 R1 1.218749 1.220371 1.222587 1.225350 1.228852 R2 1.349772 1.348771 1.347782 1.346431 1.344775 R3 1.102244 1.101781 1.101102 1.100330 1.099431 R4 4.196999 4.056999 3.917001 3.776998 3.637001 R5 3.180941 3.032602 2.882292 2.732172 2.583670 R6 1.006233 1.006294 1.006265 1.006287 1.006330 R7 1.009094 1.009092 1.009165 1.009225 1.009291 R8 4.404153 4.281845 4.161529 4.041205 3.918407 A1 124.277070 124.153411 123.939078 123.692913 123.396741 A2 122.114201 122.131295 122.125068 122.143361 122.167460 A3 113.608729 113.715294 113.935854 114.163722 114.435798 A4 140.829283 141.258771 141.827404 142.323052 142.568800 A5 121.126381 121.091128 121.089178 121.076349 121.044748 A6 119.460954 119.523262 119.465826 119.452026 119.464456 A7 119.412665 119.385610 119.444995 119.471625 119.490796 A8 72.021759 70.890493 69.644304 68.382665 67.228609 A9 25.034757 25.719441 26.403224 27.150922 28.035129 D1 -180.000004 180.000198 -179.999914 180.012003 179.987498 D2 0.000002 -0.000170 -0.000025 -0.013111 -0.014859 D3 180.000005 -180.000225 179.999930 -180.015335 179.995437 D4 0.000002 -0.000175 -0.000050 -0.012201 -0.000026 D5 0.000000 0.000115 0.000032 0.007971 -0.002371 D6 -180.000004 180.000166 -179.999948 180.011106 -179.997833 D7 -0.000001 0.000080 0.000011 0.005828 0.006458 D8 180.000004 -180.000253 179.999911 -180.017074 -179.995704 D9 0.000000 0.000085 0.000012 0.006624 0.007509 D10 0.000001 -0.000063 -0.000009 -0.004849 -0.005532 6 7 8 9 10 Eigenvalues -- 0.030159 0.024025 0.016410 0.007180 -0.003644 R1 1.233197 1.238366 1.244391 1.251125 1.258120 R2 1.342835 1.340558 1.338075 1.335397 1.332911 R3 1.098406 1.097234 1.095970 1.094612 1.093215 R4 3.496998 3.356999 3.216998 3.076998 2.936999 R5 2.436380 2.291649 2.148573 2.008837 1.874179 R6 1.006357 1.006411 1.006427 1.006436 1.006390 R7 1.009394 1.009519 1.009649 1.009788 1.009891 R8 3.793460 3.664629 3.533572 3.397800 3.256390 A1 123.030382 122.609759 122.117433 121.579549 121.010898 A2 122.188043 122.196323 122.201144 122.147192 122.031287 A3 114.781575 115.193918 115.681422 116.273259 116.957810 A4 142.577606 142.191234 141.488625 140.294653 138.473532 A5 121.028550 121.023778 120.976300 120.938324 120.883525 A6 119.437356 119.444081 119.416312 119.417530 119.442535 A7 119.534094 119.532139 119.607374 119.644140 119.673828 A8 66.163242 65.272227 64.469396 63.875988 63.532703 A9 29.071108 30.340212 31.840792 33.682144 35.962362 D1 -179.988756 179.966129 179.905763 179.933174 -179.863399 D2 0.012048 -0.037086 -0.103843 -0.075420 0.166181 D3 -179.998526 -179.993234 -179.986824 -179.993272 179.957871 D4 0.000338 -0.009442 -0.029279 -0.022054 0.080066 D5 0.000724 0.009772 0.022196 0.014842 -0.070262 D6 179.999589 179.993565 179.979741 179.986060 -179.948067 D7 -0.005141 0.015652 0.043571 0.031726 -0.070832 D8 179.995602 -179.987340 -179.965458 -179.976438 179.957610 D9 -0.006076 0.018602 0.051660 0.037094 -0.080537 D10 0.004532 -0.014170 -0.040476 -0.030167 0.068642 11 12 13 14 15 Eigenvalues -- -0.015745 -0.028336 -0.039906 -0.048157 -0.050449 R1 1.264709 1.268932 1.268881 1.261291 1.249056 R2 1.331190 1.330826 1.332165 1.334344 1.336976 R3 1.091719 1.090285 1.088753 1.087407 1.085586 R4 2.796998 2.657001 2.516998 2.376998 2.237002 R5 1.749044 1.635639 1.540968 1.473691 1.432082 R6 1.006222 1.005905 1.005471 1.005099 1.004945 R7 1.009901 1.009726 1.009367 1.008926 1.008623 R8 3.105123 2.943253 2.765912 2.568420 2.357837 A1 120.462387 120.054765 119.950509 120.330467 121.039636 A2 121.802212 121.354991 120.648108 119.670060 118.758506 A3 117.735401 118.590244 119.401374 119.999467 120.201685 A4 135.668187 131.936372 126.948192 120.512945 112.918858 A5 120.815522 120.711428 120.601426 120.471990 120.324436 A6 119.506706 119.639094 119.849585 120.161481 120.550955 A7 119.677772 119.648928 119.547779 119.365927 119.104668 A8 63.638818 64.214836 65.471112 67.594255 70.204488 A9 38.890772 42.493713 46.932587 52.222740 58.118031 D1 -179.951818 179.867627 179.984274 179.976421 179.714288 D2 0.051134 -0.137205 0.017569 0.005383 -0.134847 D3 -179.989382 179.806436 179.764696 179.831983 179.015106 D4 0.016733 0.077385 0.166725 0.115960 0.653905 D5 0.007783 -0.188865 -0.268183 -0.197075 -1.137922 D6 180.013898 -179.917916 -179.866153 -179.913098 -179.499124 D7 -0.022464 0.062992 -0.008599 -0.002878 0.080174 D8 179.980411 -179.941771 -179.975485 -179.974013 -179.770261 D9 -0.024336 0.064252 -0.008144 -0.002505 0.064098 D10 0.021987 -0.061779 0.008338 0.002708 -0.072194 16 17 18 19 20 Eigenvalues -- -0.044186 -0.042552 -0.050616 -0.060412 -0.070188 R1 1.235623 1.302316 1.322123 1.340076 1.360818 R2 1.338871 1.322239 1.334206 1.352470 1.372973 R3 1.083905 1.086724 1.085833 1.085463 1.086308 R4 2.097001 1.956999 1.816999 1.676999 1.536999 R5 1.416024 1.540650 1.535237 1.526217 1.518695 R6 1.005146 1.007904 1.008264 1.009257 1.010497 R7 1.008690 1.010284 1.010473 1.011281 1.012424 R8 2.148777 2.330698 2.312614 2.251142 2.177813 A1 121.394291 119.973125 119.560045 118.894224 118.027293 A2 118.737165 120.567569 119.961530 118.942745 117.621729 A3 119.868278 119.041356 118.559520 117.446344 115.725264 A4 104.320165 86.574263 78.584484 71.279976 64.247104 A5 120.124960 121.002178 119.439399 117.205647 115.145276 A6 121.020526 118.615203 117.194037 115.420734 113.799689 A7 118.829093 118.988297 117.508561 115.340081 113.304461 A8 72.578043 56.671270 50.037089 45.365750 41.191156 A9 64.363761 60.930708 61.903776 63.973778 66.414972 D1 179.467858 116.056554 110.781867 111.095886 112.716056 D2 -0.344237 -71.433679 -85.204191 -93.838339 -100.821566 D3 178.850400 -178.180334 -172.801390 -171.081683 -173.301326 D4 0.705877 -11.794293 -20.395665 -30.082761 -40.091032 D5 -1.339599 9.195835 22.961282 33.482724 39.612192 D6 -179.484122 175.581876 175.367007 174.481645 172.822486 D7 0.230368 48.471686 57.781616 64.199263 69.512109 D8 -179.584667 -138.949536 -138.045996 -140.377400 -143.263228 D9 0.168880 25.812234 27.355100 27.938615 28.272362 D10 -0.195506 -38.565082 -45.687066 -50.339943 -54.241484 21 Eigenvalues -- -0.074667 R1 1.386594 R2 1.391520 R3 1.088791 R4 1.397001 R5 1.513262 R6 1.010993 R7 1.013188 R8 2.099817 A1 117.248112 A2 116.027736 A3 113.480054 A4 57.399865 A5 113.977892 A6 113.003140 A7 112.174839 A8 37.180650 A9 69.109456 D1 114.463363 D2 -106.926329 D3 179.290231 D4 -51.097610 D5 39.662894 D6 169.275052 D7 73.966940 D8 -145.889975 D9 28.496779 D10 -57.888954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512671 -0.178698 -0.025972 2 8 0 -0.777923 -0.696182 1.232795 3 7 0 0.823037 -0.061238 -0.398016 4 1 0 0.959257 0.310479 -1.328272 5 1 0 1.385492 0.421416 0.292809 6 1 0 -1.158313 -0.525842 -0.831021 7 8 0 -1.109736 0.730065 0.851112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386594 0.000000 3 N 1.391520 2.371871 0.000000 4 H 2.025303 3.254263 1.010993 0.000000 5 H 2.016131 2.610166 1.013188 1.679848 0.000000 6 H 1.088791 2.105481 2.080648 2.330406 2.937896 7 O 1.397001 1.513262 2.433534 3.034221 2.575486 6 7 6 H 0.000000 7 O 2.099817 0.000000 Symmetry turned off by external request. Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 19.7755381 7.7031116 6.5365184 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.20274 -19.19935 -14.34038 -10.32568 -1.19481 Alpha occ. eigenvalues -- -0.93071 -0.88263 -0.66490 -0.57175 -0.53279 Alpha occ. eigenvalues -- -0.48822 -0.44183 -0.42915 -0.36670 -0.30754 Alpha occ. eigenvalues -- -0.27719 Alpha virt. eigenvalues -- -0.05328 -0.00500 0.02052 0.04413 0.04878 Alpha virt. eigenvalues -- 0.08635 0.09304 0.10035 0.14363 0.15012 Alpha virt. eigenvalues -- 0.15375 0.17278 0.18767 0.20186 0.21903 Alpha virt. eigenvalues -- 0.23451 0.25036 0.25817 0.27068 0.28826 Alpha virt. eigenvalues -- 0.31332 0.33889 0.36209 0.46440 0.48645 Alpha virt. eigenvalues -- 0.53816 0.56289 0.56601 0.62198 0.68292 Alpha virt. eigenvalues -- 0.70842 0.74626 0.76161 0.78931 0.86486 Alpha virt. eigenvalues -- 0.94759 0.99205 1.03646 1.03852 1.06791 Alpha virt. eigenvalues -- 1.08553 1.09258 1.10778 1.12561 1.24724 Alpha virt. eigenvalues -- 1.25378 1.33494 1.39171 1.41383 1.47262 Alpha virt. eigenvalues -- 1.49888 1.52245 1.56977 1.60487 1.69797 Alpha virt. eigenvalues -- 1.74355 1.75722 1.82715 1.91079 1.95559 Alpha virt. eigenvalues -- 1.98891 2.06289 2.18257 2.22034 2.24826 Alpha virt. eigenvalues -- 2.30162 2.32930 2.46936 2.54574 2.59320 Alpha virt. eigenvalues -- 2.65411 2.77328 2.79122 2.79282 3.16594 Alpha virt. eigenvalues -- 3.27527 3.30559 3.32577 3.53526 3.56720 Alpha virt. eigenvalues -- 3.63270 3.94609 4.00273 4.72936 4.81010 Alpha virt. eigenvalues -- 4.83942 4.91828 4.93659 4.97311 5.02542 Alpha virt. eigenvalues -- 5.10758 5.17384 5.24992 5.32284 5.56527 Alpha virt. eigenvalues -- 5.84799 6.67726 6.78113 6.82643 6.86966 Alpha virt. eigenvalues -- 6.99878 7.05762 7.12064 7.14168 7.28760 Alpha virt. eigenvalues -- 7.29849 23.93366 35.61113 49.85035 49.96283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.469518 0.192669 0.377509 -0.025280 -0.016906 0.448892 2 O 0.192669 8.052398 -0.014267 0.005728 0.001230 -0.031404 3 N 0.377509 -0.014267 6.470241 0.375472 0.362569 -0.079743 4 H -0.025280 0.005728 0.375472 0.461226 -0.033298 -0.002372 5 H -0.016906 0.001230 0.362569 -0.033298 0.438411 0.008875 6 H 0.448892 -0.031404 -0.079743 -0.002372 0.008875 0.574233 7 O 0.194507 0.032458 -0.041589 -0.004069 0.007979 -0.036689 7 1 C 0.194507 2 O 0.032458 3 N -0.041589 4 H -0.004069 5 H 0.007979 6 H -0.036689 7 O 8.089433 Mulliken charges: 1 1 C 0.359091 2 O -0.238811 3 N -0.450193 4 H 0.222594 5 H 0.231140 6 H 0.118208 7 O -0.242030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.477300 2 O -0.238811 3 N 0.003541 7 O -0.242030 Electronic spatial extent (au): = 252.3325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4101 Y= 0.7204 Z= -2.7051 Tot= 3.1345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5435 YY= -24.8165 ZZ= -23.4481 XY= 2.5661 XZ= 2.4650 YZ= -0.3398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3926 YY= -0.8805 ZZ= 0.4879 XY= 2.5661 XZ= 2.4650 YZ= -0.3398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3855 YYY= 3.0386 ZZZ= -29.3305 XYY= 7.8169 XXY= 2.9212 XXZ= -10.2578 XZZ= 10.7038 YZZ= 2.4259 YYZ= -8.8546 XYZ= -1.0123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.6265 YYYY= -58.2970 ZZZZ= -106.1697 XXXY= 6.9409 XXXZ= 41.0363 YYYX= 1.6781 YYYZ= 1.6398 ZZZX= 34.5806 ZZZY= 2.5364 XXYY= -33.2444 XXZZ= -38.4402 YYZZ= -29.5479 XXYZ= 0.8389 YYXZ= 14.3042 ZZXY= 1.7406 N-N= 1.253941266695D+02 E-N=-8.271309429363D+02 KE= 2.442763354358D+02 B after Tr= -0.692837 0.091097 0.215964 Rot= 0.888628 0.249408 -0.088586 -0.374550 Ang= 54.60 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,1,B5,2,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.38659424 B2=1.39152024 B3=1.01099331 B4=1.01318802 B5=1.0887908 B6=1.39700111 A1=117.2481125 A2=113.9778924 A3=113.00314039 A4=116.02773605 A5=65.86171214 D1=179.29023103 D2=-51.09761024 D3=138.61030846 D4=-114.46336275 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Scan\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\10- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY Geom=C onnectivity\\CH3O2N carbamic acid C1 O-atom insertion\\0,1\C,-0.512671 1824,-0.1786982785,-0.0259722144\O,-0.7779233592,-0.6961817131,1.23279 53433\N,0.8230366441,-0.0612380342,-0.3980156014\H,0.9592568917,0.3104 792648,-1.3282724297\H,1.3854919674,0.421416188,0.2928091789\H,-1.1583 126462,-0.5258419715,-0.8310211396\O,-1.1097358665,0.7300645446,0.8511 115841\\Version=ES64L-G16RevC.01\HF=-244.9544486,-244.9561338,-244.958 3391,-244.9612292,-244.9649948,-244.9698408,-244.9759747,-244.9835902, -244.9928201,-245.0036444,-245.0157446,-245.0283355,-245.0399061,-245. 0481571,-245.0504493,-245.0441862,-245.0425517,-245.0506163,-245.06041 22,-245.0701879,-245.0746674\RMSD=5.622e-09,2.228e-09,5.109e-10,1.223e -09,1.788e-09,5.107e-09,9.175e-10,6.969e-09,8.221e-09,9.601e-09,2.019e -09,3.801e-09,9.531e-09,5.728e-09,3.620e-09,6.765e-09,9.739e-09,8.476e -09,9.342e-09,5.878e-09,7.878e-09\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 1 hours 16 minutes 48.0 seconds. Elapsed time: 0 days 1 hours 16 minutes 42.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 13:58:43 2024.