Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/635205/Gau-193518.inp" -scrdir="/scratch/webmo-5066/635205/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 193519. 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 18-Jan-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- CH3O2N TS9-11 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 1 B2 2 A1 N 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.27341 B2 1.089 B3 1.08603 B4 1.07 B5 1.07 B6 2.04014 A1 120.36495 A2 120.31644 A3 109.47122 A4 109.47122 A5 47.56431 D1 -178.06255 D2 -18.27168 D3 177.08328 D4 133.25014 2 tetrahedral angles replaced. Add virtual bond connecting atoms O7 and O2 Dist= 2.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2734 estimate D2E/DX2 ! ! R2 R(1,3) 1.089 estimate D2E/DX2 ! ! R3 R(1,4) 1.086 estimate D2E/DX2 ! ! R4 R(2,7) 1.5092 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.3649 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.3164 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.2906 estimate D2E/DX2 ! ! A4 A(1,2,7) 93.9207 estimate D2E/DX2 ! ! A5 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,6) 138.2492 estimate D2E/DX2 ! ! D1 D(3,1,2,7) -133.2501 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 48.6873 estimate D2E/DX2 ! ! D3 D(2,1,4,5) -18.2717 estimate D2E/DX2 ! ! D4 D(2,1,4,6) 177.0833 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 163.645 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -1.0 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 steps in this run= 29 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 1.273411 3 1 0 0.939614 0.000000 -0.550496 4 7 0 -0.936982 0.031696 -0.548202 5 1 0 -1.738661 -0.257650 0.098705 6 1 0 -0.734694 0.076215 -1.597963 7 8 0 -1.031677 -1.096700 1.376607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.273411 0.000000 3 H 1.089000 2.051710 0.000000 4 N 1.086032 2.048711 1.876866 0.000000 5 H 1.760417 2.114063 2.767852 1.070000 0.000000 6 H 1.760417 2.964857 1.976437 1.070000 1.999525 7 O 2.040136 1.509224 2.966895 2.233189 1.684299 6 7 6 H 0.000000 7 O 3.211229 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578869 0.454915 0.149552 2 8 0 -0.603221 0.743106 -0.226197 3 1 0 1.154075 1.160730 0.746950 4 7 0 1.035334 -0.484243 -0.148924 5 1 0 0.274285 -1.164840 -0.469069 6 1 0 2.039904 -0.524809 0.217264 7 8 0 -1.170381 -0.594465 0.182449 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4537850 9.2124272 6.6902981 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.9328703015 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.27D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.932388431 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.9984 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17856 -19.08519 -14.38827 -10.29563 -1.16676 Alpha occ. eigenvalues -- -1.03728 -0.83680 -0.67538 -0.64025 -0.56027 Alpha occ. eigenvalues -- -0.50876 -0.45168 -0.38862 -0.36221 -0.23243 Alpha occ. eigenvalues -- -0.21684 Alpha virt. eigenvalues -- -0.04368 -0.03287 0.01353 0.02732 0.04377 Alpha virt. eigenvalues -- 0.04921 0.07984 0.09131 0.10273 0.13742 Alpha virt. eigenvalues -- 0.15481 0.17782 0.20302 0.21167 0.22876 Alpha virt. eigenvalues -- 0.25392 0.26149 0.26227 0.28019 0.30359 Alpha virt. eigenvalues -- 0.35177 0.38407 0.39898 0.41738 0.47478 Alpha virt. eigenvalues -- 0.49579 0.56967 0.58792 0.64305 0.70017 Alpha virt. eigenvalues -- 0.72593 0.75690 0.80698 0.82524 0.87088 Alpha virt. eigenvalues -- 0.91432 0.99416 1.02015 1.03352 1.07801 Alpha virt. eigenvalues -- 1.10081 1.12213 1.14042 1.16336 1.17999 Alpha virt. eigenvalues -- 1.26092 1.36517 1.39691 1.45846 1.49825 Alpha virt. eigenvalues -- 1.53154 1.56136 1.58385 1.64026 1.65708 Alpha virt. eigenvalues -- 1.74016 1.81264 1.83561 1.88350 1.92947 Alpha virt. eigenvalues -- 1.97617 2.02777 2.11094 2.18632 2.26314 Alpha virt. eigenvalues -- 2.35262 2.44751 2.51263 2.62877 2.67107 Alpha virt. eigenvalues -- 2.70928 2.79756 2.82392 2.93261 3.03049 Alpha virt. eigenvalues -- 3.18873 3.23251 3.41118 3.47861 3.57929 Alpha virt. eigenvalues -- 3.81192 3.92479 4.07988 4.72272 4.78782 Alpha virt. eigenvalues -- 4.86801 4.89545 4.98786 5.03301 5.06319 Alpha virt. eigenvalues -- 5.11266 5.18033 5.27070 5.47760 5.74227 Alpha virt. eigenvalues -- 6.05780 6.77047 6.81849 6.91843 6.97391 Alpha virt. eigenvalues -- 7.02589 7.04826 7.13584 7.20511 7.26929 Alpha virt. eigenvalues -- 7.42627 24.32084 35.87266 49.92577 49.96565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.623333 0.319445 0.453728 0.538296 -0.044382 -0.043569 2 O 0.319445 8.021150 -0.043871 -0.066255 -0.006612 0.009188 3 H 0.453728 -0.043871 0.587611 -0.089896 0.006257 -0.014682 4 N 0.538296 -0.066255 -0.089896 6.347501 0.233476 0.319415 5 H -0.044382 -0.006612 0.006257 0.233476 0.388660 0.002551 6 H -0.043569 0.009188 -0.014682 0.319415 0.002551 0.465792 7 O -0.053198 -0.033780 0.001361 -0.141256 0.118113 0.007442 7 1 C -0.053198 2 O -0.033780 3 H 0.001361 4 N -0.141256 5 H 0.118113 6 H 0.007442 7 O 8.622409 Mulliken charges: 1 1 C 0.206346 2 O -0.199265 3 H 0.099492 4 N -0.141282 5 H 0.301937 6 H 0.253863 7 O -0.521091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305838 2 O -0.199265 4 N 0.414518 7 O -0.521091 Electronic spatial extent (au): = 207.2594 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5232 Y= 0.1210 Z= 0.2305 Tot= 6.5284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5273 YY= -22.1593 ZZ= -23.4672 XY= -1.2361 XZ= 1.6952 YZ= 1.4765 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1906 YY= 0.5586 ZZ= -0.7493 XY= -1.2361 XZ= 1.6952 YZ= 1.4765 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.8104 YYY= -1.9201 ZZZ= -0.7039 XYY= 3.3050 XXY= 0.5600 XXZ= 2.0171 XZZ= 1.3821 YZZ= 0.6232 YYZ= -0.1584 XYZ= 0.3608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.0683 YYYY= -72.6599 ZZZZ= -30.0038 XXXY= -9.7594 XXXZ= 6.2330 YYYX= -0.2087 YYYZ= 1.4693 ZZZX= 1.4512 ZZZY= 1.0070 XXYY= -36.5761 XXZZ= -30.2124 YYZZ= -17.1383 XXYZ= -0.6731 YYXZ= 0.0960 ZZXY= -0.4987 N-N= 1.299328703015D+02 E-N=-8.371315256891D+02 KE= 2.453144750873D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.401777752 0.022502667 0.202132537 2 8 0.019904029 -0.025809055 0.036598413 3 1 0.012998959 0.007344865 0.008358351 4 7 -0.365497446 0.011700355 -0.311403812 5 1 -0.004324269 -0.005350697 -0.003582840 6 1 -0.039049911 -0.003709983 0.030944619 7 8 -0.025809113 -0.006678152 0.036952732 ------------------------------------------------------------------- Cartesian Forces: Max 0.401777752 RMS 0.144883208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.496211705 RMS 0.118936136 Search for a saddle point. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.75153 R2 0.00000 0.34928 R3 -0.00000 0.00000 1.91585 R4 0.00000 -0.00000 0.00000 0.31429 R5 0.00000 -0.00000 0.00000 0.00000 0.37230 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A4 -0.00000 -0.00000 0.00000 0.00000 0.00000 A5 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A6 0.00000 -0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 0.00000 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.37230 A1 0.00000 0.11661 A2 -0.00000 -0.07333 0.14671 A3 0.00000 -0.04331 -0.07332 0.11663 A4 -0.00000 0.00000 0.00000 -0.00000 0.25000 A5 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A6 0.00000 0.00000 -0.00000 0.00000 -0.00000 A7 0.00000 -0.00000 0.00000 -0.00000 0.00000 D1 0.00000 -0.00092 0.00038 0.00103 -0.00000 D2 -0.00000 0.00092 -0.00038 -0.00103 -0.00000 D3 0.00000 0.00064 0.00034 -0.00050 -0.00000 D4 0.00000 0.00064 0.00034 -0.00050 0.00000 D5 -0.00000 -0.00064 -0.00034 0.00050 0.00000 D6 -0.00000 -0.00064 -0.00034 0.00050 -0.00000 A5 A6 A7 D1 D2 A5 0.11030 A6 -0.04970 0.11030 A7 -0.05361 -0.05361 0.10217 D1 0.00000 0.00000 -0.00000 0.02531 D2 0.00000 -0.00000 0.00000 0.00835 0.02531 D3 0.00362 0.00362 0.00391 0.00837 -0.00837 D4 -0.00362 -0.00362 -0.00391 0.00837 -0.00837 D5 0.00362 0.00362 0.00391 -0.00837 0.00837 D6 -0.00362 -0.00362 -0.00391 -0.00837 0.00837 D3 D4 D5 D6 D3 0.03794 D4 0.00787 0.03794 D5 0.02136 -0.00872 0.03794 D6 -0.00872 0.02136 0.00787 0.03794 ITU= 0 Eigenvalues --- 0.03366 0.05009 0.05845 0.06291 0.15997 Eigenvalues --- 0.16000 0.16000 0.22001 0.25000 0.31429 Eigenvalues --- 0.34928 0.37230 0.37230 0.75153 1.91585 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 D6 1 0.70711 0.70711 -0.00000 0.00000 -0.00000 A4 D3 R4 A2 R2 1 0.00000 0.00000 0.00000 0.00000 -0.00000 RFO step: Lambda0=5.002979451D-02 Lambda=-1.64810483D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.18498895 RMS(Int)= 0.01594500 Iteration 2 RMS(Cart)= 0.01688432 RMS(Int)= 0.00015398 Iteration 3 RMS(Cart)= 0.00021890 RMS(Int)= 0.00006887 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40640 0.07355 0.00000 0.05887 0.05887 2.46527 R2 2.05791 0.00699 0.00000 0.00997 0.00997 2.06789 R3 2.05230 0.49621 0.00000 0.17493 0.17493 2.22723 R4 2.85202 0.02502 0.00000 0.03831 0.03831 2.89033 R5 2.02201 0.00252 0.00000 0.00344 0.00344 2.02545 R6 2.02201 -0.03790 0.00000 -0.05175 -0.05175 1.97025 A1 2.10076 -0.02724 0.00000 -0.05692 -0.05694 2.04383 A2 2.09992 0.02601 0.00000 0.04960 0.04958 2.14950 A3 2.08201 0.00133 0.00000 0.00763 0.00761 2.08963 A4 1.63923 0.10075 0.00000 0.17815 0.17815 1.81737 A5 1.91063 -0.01393 0.00000 -0.03132 -0.03141 1.87922 A6 1.91063 0.04194 0.00000 0.09485 0.09476 2.00540 A7 2.41290 -0.02554 0.00000 -0.05752 -0.05761 2.35529 D1 -2.32565 -0.01854 0.00000 0.21688 0.21673 -2.10892 D2 0.84975 -0.02193 0.00000 0.20586 0.20601 1.05576 D3 -0.31890 0.00064 0.00000 0.00229 0.00237 -0.31653 D4 3.09069 -0.00058 0.00000 -0.00163 -0.00157 3.08911 D5 2.85614 -0.00215 0.00000 -0.00735 -0.00741 2.84874 D6 -0.01745 -0.00337 0.00000 -0.01127 -0.01135 -0.02881 Item Value Threshold Converged? Maximum Force 0.496212 0.000450 NO RMS Force 0.118936 0.000300 NO Maximum Displacement 0.514201 0.001800 NO RMS Displacement 0.194325 0.001200 NO Predicted change in Energy=-7.385783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001811 0.000741 -0.001191 2 8 0 -0.034192 -0.006407 1.302954 3 1 0 0.982624 -0.055141 -0.475755 4 7 0 -0.968788 0.086367 -0.669565 5 1 0 -1.811110 -0.167056 -0.057133 6 1 0 -0.790632 0.129050 -1.695958 7 8 0 -0.878492 -1.233993 1.648710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.304567 0.000000 3 H 1.094278 2.049413 0.000000 4 N 1.178601 2.184698 1.966112 0.000000 5 H 1.817924 2.243453 2.827139 1.071822 0.000000 6 H 1.873749 3.095807 2.160384 1.042614 1.953151 7 O 2.239489 1.529496 3.060522 2.669439 2.217664 6 7 6 H 0.000000 7 O 3.612811 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592253 0.468680 0.170456 2 8 0 -0.611879 0.665324 -0.291379 3 1 0 0.999875 1.231567 0.840748 4 7 0 1.249129 -0.466020 -0.119286 5 1 0 0.593146 -1.213228 -0.519496 6 1 0 2.209981 -0.469762 0.285428 7 8 0 -1.400673 -0.552638 0.192077 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7107558 6.9311858 5.5840312 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.2009700774 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 5.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999513 0.021566 0.021477 -0.006912 Ang= 3.58 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -244.995845919 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.172167242 -0.001518567 0.133879177 2 8 0.016632870 -0.013352065 -0.013803911 3 1 0.003205069 0.009901248 0.002120690 4 7 -0.157450446 -0.004743912 -0.110068367 5 1 0.006476766 0.007160029 -0.027922345 6 1 -0.026952145 -0.005849865 0.021055623 7 8 -0.014079355 0.008403132 -0.005260868 ------------------------------------------------------------------- Cartesian Forces: Max 0.172167242 RMS 0.064596677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.212041642 RMS 0.050919714 Search for a saddle point. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.79006 R2 0.00349 0.34950 R3 0.01838 -0.00161 1.82079 R4 0.01602 0.00114 -0.00214 0.32002 R5 0.01268 0.00151 0.01732 0.00634 0.37525 R6 -0.00945 -0.00002 0.02187 -0.00144 -0.00598 A1 -0.02317 -0.00162 0.00416 -0.00820 -0.00928 A2 0.02439 0.00194 0.00293 0.00932 0.00898 A3 -0.00117 -0.00032 -0.00720 -0.00111 0.00034 A4 0.07928 0.00591 -0.00246 0.02916 0.03048 A5 -0.01807 -0.00155 -0.00594 -0.00726 -0.00624 A6 0.02768 0.00134 -0.02389 0.00801 0.01314 A7 -0.00864 0.00021 0.02728 -0.00063 -0.00625 D1 0.05105 0.00153 -0.07372 0.01198 0.02746 D2 0.04990 0.00163 -0.06793 0.01210 0.02639 D3 -0.00224 -0.00033 -0.00517 -0.00132 -0.00029 D4 -0.00259 -0.00029 -0.00293 -0.00124 -0.00067 D5 -0.00294 -0.00020 0.00067 -0.00103 -0.00119 D6 -0.00328 -0.00016 0.00291 -0.00094 -0.00157 R6 A1 A2 A3 A4 R6 0.36792 A1 0.00182 0.12832 A2 -0.00377 -0.08672 0.16142 A3 0.00197 -0.04164 -0.07461 0.11624 A4 -0.00921 -0.04179 0.04681 -0.00498 0.39753 A5 0.00375 0.01048 -0.01121 0.00072 -0.03615 A6 0.00264 -0.01121 0.01441 -0.00321 0.04256 A7 -0.00586 0.00059 -0.00283 0.00227 -0.00559 D1 0.01240 -0.01725 0.02447 -0.00679 0.06700 D2 0.01107 -0.01566 0.02352 -0.00841 0.06710 D3 0.00159 0.00259 -0.00142 -0.00070 -0.00621 D4 0.00106 0.00245 -0.00144 -0.00053 -0.00599 D5 0.00019 0.00082 -0.00203 0.00072 -0.00524 D6 -0.00033 0.00068 -0.00205 0.00089 -0.00502 A5 A6 A7 D1 D2 A5 0.11870 A6 -0.06173 0.11692 A7 -0.05037 -0.04860 0.09461 D1 -0.02141 0.00163 0.01822 0.00030 D2 -0.02104 0.00307 0.01656 -0.01218 0.00890 D3 0.00478 0.00055 0.00565 0.00152 -0.01490 D4 -0.00237 -0.00609 -0.00282 0.00334 -0.01322 D5 0.00495 0.00225 0.00394 -0.01031 0.00639 D6 -0.00220 -0.00438 -0.00453 -0.00849 0.00807 D3 D4 D5 D6 D3 0.03791 D4 0.00795 0.03809 D5 0.02161 -0.00848 0.03812 D6 -0.00835 0.02165 0.00803 0.03803 ITU= 0 0 Eigenvalues --- -0.05127 0.05018 0.05909 0.06288 0.15195 Eigenvalues --- 0.15997 0.16650 0.22368 0.31105 0.34895 Eigenvalues --- 0.35844 0.36876 0.45406 0.82655 1.82777 Eigenvectors required to have negative eigenvalues: D1 D2 A4 A7 A5 1 -0.70624 -0.63822 0.16989 0.13773 -0.09640 D3 A2 R5 R1 A6 1 -0.07700 0.07547 0.07350 0.06256 -0.05794 RFO step: Lambda0=3.707642311D-04 Lambda=-4.01867911D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09667575 RMS(Int)= 0.00544449 Iteration 2 RMS(Cart)= 0.00551411 RMS(Int)= 0.00080477 Iteration 3 RMS(Cart)= 0.00001902 RMS(Int)= 0.00080453 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46527 -0.01909 0.00000 -0.02728 -0.02728 2.43799 R2 2.06789 0.00146 0.00000 0.00535 0.00535 2.07323 R3 2.22723 0.21204 0.00000 0.12145 0.12145 2.34868 R4 2.89033 -0.00016 0.00000 0.00366 0.00366 2.89399 R5 2.02545 -0.02274 0.00000 -0.06452 -0.06452 1.96093 R6 1.97025 -0.02557 0.00000 -0.07734 -0.07734 1.89292 A1 2.04383 0.00162 0.00000 -0.00849 -0.00946 2.03437 A2 2.14950 -0.00932 0.00000 -0.03370 -0.03470 2.11481 A3 2.08963 0.00781 0.00000 0.04384 0.04281 2.13244 A4 1.81737 -0.01465 0.00000 -0.03343 -0.03343 1.78394 A5 1.87922 0.01191 0.00000 0.06459 0.06307 1.94229 A6 2.00540 0.01850 0.00000 0.13382 0.13230 2.13770 A7 2.35529 -0.02783 0.00000 -0.17717 -0.17874 2.17655 D1 -2.10892 -0.02016 0.00000 0.04718 0.04631 -2.06261 D2 1.05576 -0.02596 0.00000 -0.03652 -0.03565 1.02011 D3 -0.31653 0.00629 0.00000 0.08152 0.08208 -0.23444 D4 3.08911 0.00404 0.00000 0.05335 0.05356 -3.14051 D5 2.84874 0.00043 0.00000 -0.00359 -0.00380 2.84493 D6 -0.02881 -0.00182 0.00000 -0.03176 -0.03232 -0.06113 Item Value Threshold Converged? Maximum Force 0.212042 0.000450 NO RMS Force 0.050920 0.000300 NO Maximum Displacement 0.267213 0.001800 NO RMS Displacement 0.096336 0.001200 NO Predicted change in Energy=-2.172088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054173 0.023209 0.029599 2 8 0 -0.022303 0.007757 1.317367 3 1 0 1.058213 -0.066922 -0.403325 4 7 0 -0.968490 0.072514 -0.674994 5 1 0 -1.820282 -0.127565 -0.117141 6 1 0 -0.932035 0.084489 -1.675949 7 8 0 -0.871675 -1.239920 1.576505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.290128 0.000000 3 H 1.097107 2.033192 0.000000 4 N 1.242869 2.206573 2.049578 0.000000 5 H 1.886225 2.304094 2.893321 1.037680 0.000000 6 H 1.971106 3.129447 2.367189 1.001690 1.806608 7 O 2.201274 1.531432 3.003350 2.607893 2.237325 6 7 6 H 0.000000 7 O 3.512287 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547760 0.534274 0.173680 2 8 0 -0.643902 0.661527 -0.304000 3 1 0 0.877432 1.304956 0.881499 4 7 0 1.252849 -0.449161 -0.109916 5 1 0 0.691228 -1.199399 -0.555456 6 1 0 2.179898 -0.568225 0.250343 7 8 0 -1.331731 -0.611384 0.197868 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0938019 7.2126781 5.6610319 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7594112525 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 6.74D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999837 0.000067 0.000795 -0.018030 Ang= 2.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.021354414 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.068982376 -0.004148051 0.062237606 2 8 0.016805693 -0.009651300 -0.007737715 3 1 -0.003106516 0.013183694 -0.003508937 4 7 -0.069807898 -0.004179914 -0.034045464 5 1 0.004143355 0.002482242 -0.012160507 6 1 -0.004371547 -0.003359749 -0.005802990 7 8 -0.012645464 0.005673078 0.001018006 ------------------------------------------------------------------- Cartesian Forces: Max 0.069807898 RMS 0.027393633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086911204 RMS 0.021458283 Search for a saddle point. Step number 3 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78902 R2 0.00349 0.34984 R3 0.03832 0.00013 1.52919 R4 0.01715 0.00149 -0.01611 0.31958 R5 0.00884 0.00005 0.07265 0.00824 0.36864 R6 -0.01237 -0.00298 0.05479 -0.00187 -0.00327 A1 -0.02413 -0.00250 0.01255 -0.00846 -0.00837 A2 0.02476 0.00113 -0.00197 0.00856 0.01286 A3 -0.00063 0.00133 -0.01009 -0.00008 -0.00446 A4 0.08145 0.00640 -0.02284 0.02868 0.03388 A5 -0.01514 -0.00028 -0.04955 -0.00871 -0.00156 A6 0.03423 0.00605 -0.10487 0.00720 0.01475 A7 -0.01739 -0.00524 0.14251 0.00152 -0.01234 D1 0.05388 0.00550 -0.09132 0.01417 0.01897 D2 0.04967 0.00305 -0.04653 0.01453 0.01819 D3 0.00079 0.00211 -0.04463 -0.00167 -0.00020 D4 -0.00046 0.00122 -0.03147 -0.00168 0.00023 D5 -0.00301 -0.00043 0.00066 -0.00120 -0.00047 D6 -0.00426 -0.00132 0.01382 -0.00121 -0.00004 R6 A1 A2 A3 A4 R6 0.38571 A1 0.00720 0.13006 A2 0.00346 -0.08477 0.16361 A3 -0.01044 -0.04527 -0.07866 0.12376 A4 -0.00923 -0.04231 0.04632 -0.00394 0.39799 A5 0.00056 0.00953 -0.01471 0.00515 -0.03902 A6 -0.02125 -0.01859 0.00279 0.01555 0.04043 A7 0.01852 0.00810 0.01094 -0.01879 -0.00089 D1 -0.01524 -0.02589 0.01554 0.01045 0.07059 D2 -0.00279 -0.02017 0.02103 -0.00158 0.07186 D3 -0.01136 -0.00127 -0.00765 0.00926 -0.00756 D4 -0.00630 0.00024 -0.00533 0.00549 -0.00719 D5 0.00197 0.00135 -0.00150 -0.00032 -0.00548 D6 0.00702 0.00287 0.00083 -0.00410 -0.00510 A5 A6 A7 D1 D2 A5 0.11554 A6 -0.06136 0.14515 A7 -0.04754 -0.07403 0.11435 D1 -0.01357 0.04220 -0.02565 0.04168 D2 -0.01439 0.02655 -0.01095 0.00690 0.01594 D3 0.00565 0.01633 -0.00921 0.02264 -0.00334 D4 -0.00249 0.00225 -0.01009 0.01586 -0.00592 D5 0.00430 -0.00047 0.00700 -0.01280 0.00539 D6 -0.00384 -0.01454 0.00612 -0.01958 0.00281 D3 D4 D5 D6 D3 0.04679 D4 0.01276 0.04058 D5 0.02019 -0.00935 0.03827 D6 -0.01384 0.01847 0.00873 0.04105 ITU= 0 0 0 Eigenvalues --- -0.01228 0.05651 0.06000 0.06748 0.13421 Eigenvalues --- 0.16091 0.19968 0.23310 0.31107 0.34578 Eigenvalues --- 0.35115 0.38562 0.45898 0.83063 1.57302 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D3 A6 1 0.74374 0.58905 -0.18388 -0.12088 -0.11523 D6 A1 D4 R1 A2 1 0.09068 0.07762 -0.07584 -0.05607 -0.05429 RFO step: Lambda0=1.645660851D-02 Lambda=-9.98905167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12501350 RMS(Int)= 0.10327695 Iteration 2 RMS(Cart)= 0.10102119 RMS(Int)= 0.03794384 Iteration 3 RMS(Cart)= 0.05700946 RMS(Int)= 0.00351592 Iteration 4 RMS(Cart)= 0.00209675 RMS(Int)= 0.00233270 Iteration 5 RMS(Cart)= 0.00000214 RMS(Int)= 0.00233270 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00233270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43799 -0.00691 0.00000 -0.05889 -0.05889 2.37910 R2 2.07323 -0.00254 0.00000 -0.01403 -0.01403 2.05920 R3 2.34868 0.08691 0.00000 0.10467 0.10467 2.45335 R4 2.89399 0.00256 0.00000 -0.00928 -0.00928 2.88470 R5 1.96093 -0.01042 0.00000 -0.08470 -0.08470 1.87624 R6 1.89292 0.00560 0.00000 0.00603 0.00603 1.89895 A1 2.03437 0.00229 0.00000 0.08261 0.07855 2.11292 A2 2.11481 0.00593 0.00000 -0.00976 -0.01353 2.10128 A3 2.13244 -0.00814 0.00000 -0.06450 -0.06802 2.06442 A4 1.78394 0.00342 0.00000 -0.12381 -0.12381 1.66014 A5 1.94229 0.00756 0.00000 0.11845 0.11826 2.06055 A6 2.13770 0.00052 0.00000 -0.05096 -0.05115 2.08655 A7 2.17655 -0.00818 0.00000 -0.07963 -0.07983 2.09672 D1 -2.06261 -0.01982 0.00000 0.42161 0.41729 -1.64532 D2 1.02011 -0.01867 0.00000 0.57617 0.58049 1.60060 D3 -0.23444 -0.00032 0.00000 -0.09479 -0.09237 -0.32681 D4 -3.14051 0.00117 0.00000 -0.03306 -0.03069 3.11198 D5 2.84493 0.00128 0.00000 0.07369 0.07133 2.91626 D6 -0.06113 0.00277 0.00000 0.13542 0.13300 0.07187 Item Value Threshold Converged? Maximum Force 0.086911 0.000450 NO RMS Force 0.021458 0.000300 NO Maximum Displacement 0.747052 0.001800 NO RMS Displacement 0.259056 0.001200 NO Predicted change in Energy= 7.743066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010230 -0.040143 0.106105 2 8 0 -0.151242 0.097806 1.349520 3 1 0 0.972232 -0.212447 -0.332621 4 7 0 -1.018507 0.135060 -0.692743 5 1 0 -1.932430 0.096587 -0.306691 6 1 0 -0.885870 0.046858 -1.684921 7 8 0 -0.476352 -1.370160 1.613413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.258965 0.000000 3 H 1.089680 2.046472 0.000000 4 N 1.298259 2.219093 2.052679 0.000000 5 H 1.970773 2.432214 2.921171 0.992861 0.000000 6 H 1.995517 3.122516 2.312682 1.004883 1.731265 7 O 2.063539 1.526520 2.688075 2.806773 2.821048 6 7 6 H 0.000000 7 O 3.613123 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406852 0.428436 0.294669 2 8 0 -0.621123 0.585586 -0.414954 3 1 0 0.540228 0.984721 1.222118 4 7 0 1.385435 -0.315808 -0.122404 5 1 0 1.200423 -0.966564 -0.849082 6 1 0 2.210716 -0.411932 0.442805 7 8 0 -1.390193 -0.581359 0.199075 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4278985 6.3858679 5.6602916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1678419130 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.37D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998745 -0.030990 0.028436 -0.027193 Ang= -5.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.027425010 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009635856 -0.023214522 -0.003790810 2 8 -0.003825811 0.022942255 0.044415548 3 1 0.002104176 -0.002173500 -0.002055529 4 7 0.004801459 0.004083266 -0.023701993 5 1 -0.016726852 0.003269774 0.006699158 6 1 -0.003359133 -0.002574046 -0.004213165 7 8 0.007370306 -0.002333227 -0.017353209 ------------------------------------------------------------------- Cartesian Forces: Max 0.044415548 RMS 0.014649337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052170651 RMS 0.015869320 Search for a saddle point. Step number 4 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78834 R2 0.00373 0.34991 R3 0.03115 -0.00043 1.51807 R4 0.01785 0.00155 -0.01494 0.31946 R5 0.01037 0.00044 0.06949 0.00852 0.37097 R6 -0.01305 -0.00301 0.05339 -0.00173 -0.00347 A1 -0.02725 -0.00289 0.01065 -0.00823 -0.01063 A2 0.02472 0.00119 -0.00327 0.00868 0.01322 A3 0.00270 0.00167 -0.00666 -0.00046 -0.00247 A4 0.09269 0.00712 -0.00185 0.02650 0.03777 A5 -0.01995 -0.00087 -0.05275 -0.00834 -0.00496 A6 0.03615 0.00630 -0.10396 0.00709 0.01621 A7 -0.01396 -0.00485 0.14518 0.00121 -0.01004 D1 0.03485 0.00341 -0.10843 0.01608 0.00686 D2 0.02365 0.00015 -0.06905 0.01706 0.00138 D3 0.00433 0.00256 -0.04278 -0.00189 0.00245 D4 0.00064 0.00137 -0.03107 -0.00173 0.00111 D5 -0.00632 -0.00079 -0.00241 -0.00086 -0.00254 D6 -0.01000 -0.00198 0.00929 -0.00069 -0.00388 R6 A1 A2 A3 A4 R6 0.38555 A1 0.00685 0.13064 A2 0.00334 -0.08538 0.16362 A3 -0.00994 -0.04522 -0.07803 0.12302 A4 -0.00672 -0.03763 0.04831 -0.01106 0.35971 A5 0.00000 0.01030 -0.01564 0.00536 -0.03137 A6 -0.02106 -0.01908 0.00316 0.01565 0.03795 A7 0.01895 0.00774 0.01160 -0.01913 -0.00694 D1 -0.01785 -0.02496 0.01191 0.01346 0.10754 D2 -0.00628 -0.01848 0.01605 0.00211 0.12108 D3 -0.01099 -0.00208 -0.00696 0.00935 -0.01242 D4 -0.00621 -0.00009 -0.00511 0.00560 -0.00843 D5 0.00150 0.00147 -0.00212 0.00025 0.00109 D6 0.00629 0.00345 -0.00028 -0.00350 0.00508 A5 A6 A7 D1 D2 A5 0.11654 A6 -0.06203 0.14553 A7 -0.04795 -0.07367 0.11445 D1 -0.01291 0.04089 -0.02500 0.03160 D2 -0.01286 0.02450 -0.01051 -0.00441 0.00387 D3 0.00455 0.01697 -0.00864 0.02074 -0.00641 D4 -0.00296 0.00251 -0.00983 0.01477 -0.00757 D5 0.00434 -0.00066 0.00717 -0.01484 0.00303 D6 -0.00318 -0.01512 0.00599 -0.02081 0.00187 D3 D4 D5 D6 D3 0.04787 D4 0.01319 0.04075 D5 0.01992 -0.00952 0.03787 D6 -0.01476 0.01803 0.00843 0.04123 ITU= 0 0 0 0 Eigenvalues --- -0.06685 0.05641 0.05999 0.06830 0.13500 Eigenvalues --- 0.16123 0.19846 0.23281 0.31065 0.34607 Eigenvalues --- 0.35123 0.38556 0.45453 0.82973 1.56525 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 A6 1 0.71628 0.58186 -0.34053 0.09068 -0.06585 D5 D3 R3 A3 A1 1 0.06447 -0.06092 0.06053 -0.04761 0.04436 RFO step: Lambda0=1.106100442D-02 Lambda=-1.00608176D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09156371 RMS(Int)= 0.02704001 Iteration 2 RMS(Cart)= 0.03815297 RMS(Int)= 0.00134480 Iteration 3 RMS(Cart)= 0.00114319 RMS(Int)= 0.00043603 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00043603 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37910 0.02859 0.00000 0.04608 0.04608 2.42518 R2 2.05920 0.00307 0.00000 0.00695 0.00695 2.06615 R3 2.45335 0.02557 0.00000 -0.00535 -0.00535 2.44801 R4 2.88470 -0.00233 0.00000 0.01339 0.01339 2.89809 R5 1.87624 0.01788 0.00000 0.04283 0.04283 1.91906 R6 1.89895 0.00394 0.00000 0.00636 0.00636 1.90532 A1 2.11292 -0.00184 0.00000 -0.03866 -0.03961 2.07331 A2 2.10128 0.00655 0.00000 0.05315 0.05221 2.15349 A3 2.06442 -0.00463 0.00000 -0.00733 -0.00827 2.05615 A4 1.66014 -0.05217 0.00000 0.00194 0.00194 1.66208 A5 2.06055 -0.00063 0.00000 -0.02495 -0.02514 2.03541 A6 2.08655 0.00381 0.00000 0.07368 0.07349 2.16004 A7 2.09672 -0.00267 0.00000 -0.04003 -0.04023 2.05649 D1 -1.64532 0.00802 0.00000 -0.23189 -0.23241 -1.87773 D2 1.60060 0.00730 0.00000 -0.31299 -0.31247 1.28813 D3 -0.32681 0.00395 0.00000 0.07997 0.08026 -0.24655 D4 3.11198 0.00254 0.00000 0.05520 0.05544 -3.11576 D5 2.91626 0.00311 0.00000 0.00308 0.00283 2.91909 D6 0.07187 0.00170 0.00000 -0.02169 -0.02199 0.04988 Item Value Threshold Converged? Maximum Force 0.052171 0.000450 NO RMS Force 0.015869 0.000300 NO Maximum Displacement 0.365115 0.001800 NO RMS Displacement 0.125899 0.001200 NO Predicted change in Energy= 1.104436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033677 -0.001588 0.100436 2 8 0 -0.046247 0.066826 1.379467 3 1 0 1.017222 -0.129717 -0.359622 4 7 0 -0.992052 0.099399 -0.684305 5 1 0 -1.906617 0.016888 -0.250656 6 1 0 -0.938821 0.025091 -1.688403 7 8 0 -0.669563 -1.323338 1.555145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.283351 0.000000 3 H 1.093358 2.047933 0.000000 4 N 1.295429 2.270411 2.048193 0.000000 5 H 1.971890 2.474020 2.929540 1.015525 0.000000 6 H 2.036273 3.195349 2.369753 1.008250 1.733151 7 O 2.087522 1.533604 2.817145 2.672698 2.566599 6 7 6 H 0.000000 7 O 3.522976 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435465 0.508050 0.234061 2 8 0 -0.695020 0.631196 -0.360773 3 1 0 0.664384 1.171460 1.072462 4 7 0 1.339167 -0.348725 -0.122861 5 1 0 1.044181 -1.082452 -0.759979 6 1 0 2.220184 -0.465058 0.353419 7 8 0 -1.294444 -0.660093 0.209493 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1553198 6.8750530 5.6570627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7100346338 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.60D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999754 0.011597 -0.017433 -0.007302 Ang= 2.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.025925284 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015874612 -0.020377033 0.014655360 2 8 0.002668512 0.012959656 0.006305614 3 1 0.000194695 0.004501126 -0.001940273 4 7 -0.023866893 0.005684050 -0.011485440 5 1 0.001079896 0.001883972 -0.000069493 6 1 0.004013438 -0.002405877 0.000766038 7 8 0.000035740 -0.002245893 -0.008231806 ------------------------------------------------------------------- Cartesian Forces: Max 0.023866893 RMS 0.009648012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024516852 RMS 0.007839846 Search for a saddle point. Step number 5 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78894 R2 0.00372 0.34987 R3 0.02824 -0.00177 1.47827 R4 0.01790 0.00143 -0.01926 0.31912 R5 0.01038 0.00049 0.07058 0.00876 0.37083 R6 -0.01341 -0.00299 0.05553 -0.00152 -0.00372 A1 -0.02814 -0.00295 0.01161 -0.00842 -0.01089 A2 0.02593 0.00108 -0.01112 0.00849 0.01365 A3 0.00247 0.00184 -0.00041 -0.00010 -0.00259 A4 0.09639 0.00848 0.03669 0.03076 0.03720 A5 -0.01956 -0.00110 -0.06167 -0.00905 -0.00463 A6 0.03977 0.00626 -0.11676 0.00695 0.01741 A7 -0.01775 -0.00460 0.16513 0.00197 -0.01143 D1 0.03391 0.00405 -0.07944 0.01808 0.00477 D2 0.02064 0.00075 -0.03408 0.01905 -0.00158 D3 0.00633 0.00233 -0.05810 -0.00265 0.00356 D4 0.00221 0.00114 -0.04446 -0.00242 0.00197 D5 -0.00623 -0.00105 -0.01166 -0.00157 -0.00226 D6 -0.01035 -0.00224 0.00198 -0.00134 -0.00385 R6 A1 A2 A3 A4 R6 0.38548 A1 0.00704 0.13143 A2 0.00328 -0.08680 0.16567 A3 -0.01006 -0.04469 -0.07852 0.12295 A4 -0.00863 -0.03890 0.05682 -0.01764 0.32191 A5 0.00027 0.00983 -0.01556 0.00573 -0.02255 A6 -0.02144 -0.02230 0.00836 0.01402 0.05165 A7 0.01910 0.01121 0.00654 -0.01785 -0.02767 D1 -0.01908 -0.02286 0.01217 0.01115 0.07846 D2 -0.00731 -0.01457 0.01355 0.00055 0.08561 D3 -0.01086 -0.00421 -0.00465 0.00931 0.00335 D4 -0.00606 -0.00182 -0.00324 0.00557 0.00535 D5 0.00181 0.00103 -0.00229 0.00082 0.01043 D6 0.00662 0.00342 -0.00088 -0.00292 0.01242 A5 A6 A7 D1 D2 A5 0.11570 A6 -0.06096 0.15829 A7 -0.04833 -0.08685 0.12751 D1 -0.00786 0.03976 -0.02846 0.02296 D2 -0.00815 0.01676 -0.00739 -0.01100 0.00307 D3 0.00363 0.02351 -0.01410 0.02386 -0.00698 D4 -0.00375 0.00785 -0.01428 0.01800 -0.00725 D5 0.00323 -0.00016 0.00761 -0.01012 0.00753 D6 -0.00415 -0.01582 0.00743 -0.01598 0.00726 D3 D4 D5 D6 D3 0.04992 D4 0.01467 0.04183 D5 0.01868 -0.01061 0.03656 D6 -0.01657 0.01655 0.00727 0.04039 ITU= 0 0 0 0 0 Eigenvalues --- -0.04580 0.04940 0.06062 0.06937 0.13740 Eigenvalues --- 0.16139 0.19205 0.23278 0.30469 0.33980 Eigenvalues --- 0.35074 0.38152 0.43541 0.82956 1.53128 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 D5 1 -0.71294 -0.61902 0.29344 -0.07532 -0.05237 A3 R3 A1 A6 D3 1 0.05182 -0.04832 -0.04664 0.04260 0.03942 RFO step: Lambda0=2.041419075D-03 Lambda=-2.67234656D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06987001 RMS(Int)= 0.00456635 Iteration 2 RMS(Cart)= 0.00383006 RMS(Int)= 0.00004961 Iteration 3 RMS(Cart)= 0.00001163 RMS(Int)= 0.00004899 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42518 -0.00152 0.00000 0.00853 0.00853 2.43371 R2 2.06615 0.00046 0.00000 0.00317 0.00317 2.06931 R3 2.44801 0.02180 0.00000 0.01007 0.01007 2.45808 R4 2.89809 0.00108 0.00000 0.02362 0.02362 2.92171 R5 1.91906 -0.00116 0.00000 -0.00505 -0.00505 1.91402 R6 1.90532 -0.00037 0.00000 -0.01136 -0.01136 1.89396 A1 2.07331 0.00250 0.00000 -0.01507 -0.01517 2.05814 A2 2.15349 -0.00141 0.00000 0.01465 0.01455 2.16803 A3 2.05615 -0.00117 0.00000 -0.00012 -0.00022 2.05593 A4 1.66208 -0.02452 0.00000 -0.01263 -0.01263 1.64945 A5 2.03541 0.00245 0.00000 0.00720 0.00718 2.04259 A6 2.16004 -0.00555 0.00000 0.01792 0.01790 2.17794 A7 2.05649 0.00286 0.00000 -0.02338 -0.02339 2.03309 D1 -1.87773 -0.00152 0.00000 -0.17495 -0.17488 -2.05261 D2 1.28813 0.00235 0.00000 -0.14781 -0.14788 1.14025 D3 -0.24655 -0.00065 0.00000 0.03192 0.03189 -0.21466 D4 -3.11576 -0.00012 0.00000 0.02828 0.02825 -3.08751 D5 2.91909 0.00314 0.00000 0.05902 0.05905 2.97814 D6 0.04988 0.00367 0.00000 0.05537 0.05541 0.10529 Item Value Threshold Converged? Maximum Force 0.024517 0.000450 NO RMS Force 0.007840 0.000300 NO Maximum Displacement 0.193851 0.001800 NO RMS Displacement 0.069779 0.001200 NO Predicted change in Energy=-2.993831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057847 -0.003078 0.099587 2 8 0 0.010935 0.038182 1.385937 3 1 0 1.042312 -0.064942 -0.375915 4 7 0 -0.985073 0.078960 -0.673433 5 1 0 -1.892710 -0.011202 -0.233051 6 1 0 -0.963567 0.003669 -1.672608 7 8 0 -0.772144 -1.288029 1.521544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.287865 0.000000 3 H 1.095034 2.044136 0.000000 4 N 1.300759 2.287946 2.054145 0.000000 5 H 1.978734 2.499485 2.938988 1.012853 0.000000 6 H 2.045485 3.210225 2.389492 1.002239 1.713434 7 O 2.088527 1.546104 2.896298 2.594595 2.442244 6 7 6 H 0.000000 7 O 3.450759 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438081 0.541403 0.210122 2 8 0 -0.726865 0.655470 -0.326989 3 1 0 0.730187 1.280821 0.963138 4 7 0 1.311785 -0.362849 -0.122957 5 1 0 0.986711 -1.124128 -0.706613 6 1 0 2.202692 -0.487342 0.318935 7 8 0 -1.239457 -0.702698 0.205052 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1090015 7.2091049 5.6740415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6784767484 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.66D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999953 0.003367 -0.007707 -0.004769 Ang= 1.11 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.026685582 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014655498 -0.008911290 0.016458426 2 8 0.001703637 0.000156070 -0.008800957 3 1 -0.001727946 0.004521750 -0.001411497 4 7 -0.020364683 0.005327479 -0.005353236 5 1 0.000313895 -0.000840209 0.002905710 6 1 0.007328195 -0.001403333 -0.004493409 7 8 -0.001908595 0.001149533 0.000694963 ------------------------------------------------------------------- Cartesian Forces: Max 0.020364683 RMS 0.007663144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014520214 RMS 0.004910962 Search for a saddle point. Step number 6 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 6 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78536 R2 0.00362 0.34993 R3 0.04867 0.00011 1.39348 R4 0.02254 0.00201 -0.03005 0.31912 R5 0.00465 -0.00009 0.08492 0.00854 0.37052 R6 -0.01567 -0.00343 0.05338 -0.00387 -0.00155 A1 -0.02754 -0.00306 0.00286 -0.00988 -0.00859 A2 0.02945 0.00141 -0.01853 0.00884 0.01179 A3 -0.00182 0.00159 0.01639 0.00109 -0.00319 A4 0.08311 0.00696 0.08874 0.03283 0.03192 A5 -0.00967 -0.00019 -0.08959 -0.00965 -0.00407 A6 0.04482 0.00705 -0.10915 0.01236 0.00957 A7 -0.03244 -0.00622 0.18660 -0.00240 -0.00467 D1 0.01494 0.00111 -0.04250 0.01975 0.00537 D2 0.01089 -0.00139 -0.03177 0.01839 0.00200 D3 0.01246 0.00324 -0.06278 -0.00057 0.00010 D4 0.00986 0.00207 -0.05787 -0.00139 -0.00030 D5 0.00911 0.00066 -0.05058 -0.00170 -0.00301 D6 0.00651 -0.00051 -0.04567 -0.00251 -0.00340 R6 A1 A2 A3 A4 R6 0.38796 A1 0.00814 0.13061 A2 0.00086 -0.08749 0.16711 A3 -0.00874 -0.04312 -0.07917 0.12186 A4 -0.00328 -0.02995 0.05719 -0.02725 0.28609 A5 -0.00356 0.00604 -0.01309 0.00734 -0.01060 A6 -0.02781 -0.02336 0.01553 0.00799 0.03523 A7 0.02883 0.01597 -0.00268 -0.01376 -0.02472 D1 -0.00867 -0.01940 0.01716 0.00253 0.08393 D2 0.00071 -0.01483 0.01809 -0.00364 0.10968 D3 -0.01575 -0.00569 -0.00200 0.00824 -0.00359 D4 -0.01075 -0.00396 -0.00081 0.00546 0.00473 D5 -0.00556 -0.00409 0.00012 0.00388 0.02160 D6 -0.00055 -0.00237 0.00131 0.00110 0.02992 A5 A6 A7 D1 D2 A5 0.11418 A6 -0.04706 0.17702 A7 -0.05979 -0.11838 0.16856 D1 -0.00193 0.02738 -0.02369 0.00546 D2 -0.00911 0.01212 -0.00289 -0.01868 -0.00403 D3 0.00872 0.03538 -0.03018 0.02126 -0.00874 D4 -0.00084 0.02056 -0.02899 0.02011 -0.00697 D5 0.00189 0.01983 -0.00958 -0.00275 0.00686 D6 -0.00767 0.00500 -0.00839 -0.00390 0.00864 D3 D4 D5 D6 D3 0.05637 D4 0.02043 0.04642 D5 0.02614 -0.00639 0.03654 D6 -0.00980 0.01960 0.00401 0.03341 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07962 0.03512 0.06105 0.06936 0.14749 Eigenvalues --- 0.16123 0.20437 0.24735 0.30359 0.34108 Eigenvalues --- 0.35094 0.38586 0.42812 0.81891 1.47055 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 D5 1 -0.70010 -0.58797 0.37174 -0.09055 -0.07523 R3 A3 A1 A5 D3 1 -0.06027 0.04422 -0.04052 -0.03904 0.03447 RFO step: Lambda0=1.467401050D-04 Lambda=-1.09727012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02990700 RMS(Int)= 0.00103374 Iteration 2 RMS(Cart)= 0.00101234 RMS(Int)= 0.00032335 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00032335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43371 -0.00805 0.00000 -0.00910 -0.00910 2.42462 R2 2.06931 -0.00120 0.00000 -0.00186 -0.00186 2.06745 R3 2.45808 0.01452 0.00000 0.01616 0.01616 2.47424 R4 2.92171 0.00004 0.00000 0.00575 0.00575 2.92746 R5 1.91402 0.00106 0.00000 0.00294 0.00294 1.91696 R6 1.89396 0.00474 0.00000 0.00720 0.00720 1.90115 A1 2.05814 0.00170 0.00000 0.00602 0.00526 2.06340 A2 2.16803 0.00076 0.00000 0.00929 0.00855 2.17658 A3 2.05593 -0.00260 0.00000 -0.01843 -0.01916 2.03677 A4 1.64945 0.00234 0.00000 -0.01960 -0.01960 1.62985 A5 2.04259 0.00075 0.00000 0.01791 0.01780 2.06039 A6 2.17794 -0.00773 0.00000 -0.02806 -0.02817 2.14977 A7 2.03309 0.00633 0.00000 0.00404 0.00392 2.03702 D1 -2.05261 -0.00495 0.00000 -0.02490 -0.02519 -2.07780 D2 1.14025 -0.00143 0.00000 0.04920 0.04948 1.18973 D3 -0.21466 -0.00275 0.00000 -0.01025 -0.01005 -0.22471 D4 -3.08751 -0.00093 0.00000 0.01584 0.01601 -3.07150 D5 2.97814 0.00065 0.00000 0.06311 0.06294 3.04108 D6 0.10529 0.00247 0.00000 0.08919 0.08900 0.19428 Item Value Threshold Converged? Maximum Force 0.014520 0.000450 NO RMS Force 0.004911 0.000300 NO Maximum Displacement 0.071555 0.001800 NO RMS Displacement 0.030055 0.001200 NO Predicted change in Energy=-4.840176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052105 -0.021163 0.109818 2 8 0 0.015023 0.038217 1.390958 3 1 0 1.030600 -0.051352 -0.378631 4 7 0 -0.992610 0.086289 -0.672048 5 1 0 -1.912875 0.026663 -0.249457 6 1 0 -0.945899 -0.021971 -1.671163 7 8 0 -0.748745 -1.303122 1.522586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.283051 0.000000 3 H 1.094049 2.042269 0.000000 4 N 1.309309 2.296438 2.049003 0.000000 5 H 1.998127 2.531380 2.947340 1.014410 0.000000 6 H 2.041544 3.209918 2.361789 1.006048 1.720074 7 O 2.068984 1.549148 2.889225 2.608899 2.502731 6 7 6 H 0.000000 7 O 3.446773 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420338 0.529265 0.221766 2 8 0 -0.730089 0.654314 -0.332401 3 1 0 0.721670 1.275803 0.962592 4 7 0 1.324249 -0.351296 -0.127297 5 1 0 1.042224 -1.105580 -0.744181 6 1 0 2.196112 -0.468323 0.360854 7 8 0 -1.238883 -0.706616 0.205053 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1512173 7.1474232 5.6662026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5218572323 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 -0.002521 0.001910 -0.003608 Ang= -0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.027372197 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008298714 -0.005313761 0.008631314 2 8 -0.000359111 0.000686514 -0.002931739 3 1 -0.000835881 0.000539490 -0.000898771 4 7 -0.015296618 0.004677071 -0.004735579 5 1 0.002488887 -0.001577223 0.002163370 6 1 0.005372914 -0.000643000 -0.001034205 7 8 0.000331095 0.001630909 -0.001194391 ------------------------------------------------------------------- Cartesian Forces: Max 0.015296618 RMS 0.004922224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008287691 RMS 0.002967742 Search for a saddle point. Step number 7 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.78117 R2 0.00309 0.34987 R3 0.05891 0.00132 1.36881 R4 0.02347 0.00201 -0.03102 0.32084 R5 0.00359 -0.00022 0.08788 0.00886 0.37006 R6 -0.01379 -0.00322 0.04908 -0.00395 -0.00110 A1 -0.02574 -0.00284 -0.00159 -0.01009 -0.00801 A2 0.03155 0.00154 -0.02237 0.01049 0.01250 A3 -0.00665 0.00116 0.02652 -0.00082 -0.00475 A4 0.07569 0.00621 0.10578 0.03119 0.02923 A5 -0.00589 0.00006 -0.09665 -0.00677 -0.00275 A6 0.03738 0.00616 -0.09174 0.01269 0.00756 A7 -0.03067 -0.00580 0.18065 -0.00567 -0.00454 D1 0.00432 0.00010 -0.02087 0.01579 0.00245 D2 0.01607 -0.00100 -0.04233 0.02159 0.00402 D3 0.01042 0.00296 -0.05756 0.00010 -0.00045 D4 0.01400 0.00241 -0.06614 0.00087 0.00107 D5 0.02274 0.00177 -0.07740 0.00594 0.00135 D6 0.02632 0.00122 -0.08597 0.00670 0.00287 R6 A1 A2 A3 A4 R6 0.38717 A1 0.00739 0.12979 A2 0.00031 -0.08824 0.16835 A3 -0.00714 -0.04121 -0.07992 0.12067 A4 -0.00061 -0.02670 0.05764 -0.03142 0.27662 A5 -0.00455 0.00466 -0.01100 0.00620 -0.00943 A6 -0.02467 -0.02026 0.01786 0.00146 0.02457 A7 0.02745 0.01506 -0.00665 -0.00758 -0.01784 D1 -0.00491 -0.01552 0.01557 0.00027 0.07700 D2 -0.00076 -0.01696 0.02001 -0.00375 0.11337 D3 -0.01479 -0.00476 -0.00071 0.00551 -0.00761 D4 -0.01204 -0.00553 0.00050 0.00549 0.00706 D5 -0.00979 -0.00915 0.00475 0.00350 0.02839 D6 -0.00704 -0.00992 0.00596 0.00348 0.04306 A5 A6 A7 D1 D2 A5 0.11768 A6 -0.04277 0.16529 A7 -0.06672 -0.11384 0.17227 D1 -0.00447 0.01404 -0.01069 0.00123 D2 -0.00606 0.01859 -0.01097 -0.01998 -0.00240 D3 0.01105 0.03173 -0.02981 0.01568 -0.00557 D4 0.00130 0.02551 -0.03503 0.01965 -0.00547 D5 0.00952 0.03592 -0.02993 -0.00498 0.01263 D6 -0.00023 0.02970 -0.03515 -0.00101 0.01273 D3 D4 D5 D6 D3 0.05542 D4 0.02278 0.04750 D5 0.03386 -0.00233 0.05146 D6 0.00122 0.02239 0.01527 0.03644 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08290 0.03039 0.06340 0.06952 0.15085 Eigenvalues --- 0.16113 0.20437 0.24609 0.30336 0.34118 Eigenvalues --- 0.35092 0.38579 0.42618 0.81193 1.45524 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 D5 1 -0.70225 -0.56999 0.38323 -0.11826 -0.08060 R3 A3 D3 A1 A5 1 -0.06705 0.05292 0.04370 -0.04174 -0.03658 RFO step: Lambda0=1.234012722D-05 Lambda=-5.17241226D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01902856 RMS(Int)= 0.00056024 Iteration 2 RMS(Cart)= 0.00046675 RMS(Int)= 0.00022477 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42462 -0.00401 0.00000 -0.00588 -0.00588 2.41873 R2 2.06745 -0.00036 0.00000 -0.00044 -0.00044 2.06701 R3 2.47424 0.00829 0.00000 0.00876 0.00876 2.48300 R4 2.92746 -0.00168 0.00000 -0.00102 -0.00102 2.92644 R5 1.91696 -0.00126 0.00000 -0.00445 -0.00445 1.91251 R6 1.90115 0.00135 0.00000 0.00044 0.00044 1.90159 A1 2.06340 0.00151 0.00000 0.00302 0.00281 2.06621 A2 2.17658 -0.00078 0.00000 0.00321 0.00301 2.17959 A3 2.03677 -0.00083 0.00000 -0.01012 -0.01031 2.02646 A4 1.62985 -0.00301 0.00000 -0.01032 -0.01032 1.61953 A5 2.06039 -0.00100 0.00000 -0.00455 -0.00506 2.05533 A6 2.14977 -0.00504 0.00000 -0.02631 -0.02682 2.12295 A7 2.03702 0.00531 0.00000 0.01700 0.01646 2.05348 D1 -2.07780 -0.00139 0.00000 -0.04377 -0.04384 -2.12164 D2 1.18973 -0.00027 0.00000 -0.00500 -0.00492 1.18481 D3 -0.22471 -0.00219 0.00000 -0.01894 -0.01881 -0.24352 D4 -3.07150 -0.00016 0.00000 0.03345 0.03342 -3.03808 D5 3.04108 -0.00123 0.00000 0.01845 0.01848 3.05956 D6 0.19428 0.00079 0.00000 0.07084 0.07071 0.26500 Item Value Threshold Converged? Maximum Force 0.008288 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.042674 0.001800 NO RMS Displacement 0.019243 0.001200 NO Predicted change in Energy=-2.549047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052752 -0.027469 0.112426 2 8 0 0.024701 0.029959 1.390768 3 1 0 1.026075 -0.032932 -0.386613 4 7 0 -0.996737 0.095756 -0.668498 5 1 0 -1.912118 0.030908 -0.241728 6 1 0 -0.934043 -0.044554 -1.662973 7 8 0 -0.763029 -1.298108 1.508680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.279939 0.000000 3 H 1.093814 2.041027 0.000000 4 N 1.313946 2.299618 2.046409 0.000000 5 H 1.997385 2.533044 2.942456 1.012057 0.000000 6 H 2.031280 3.201574 2.339079 1.006279 1.726922 7 O 2.056586 1.548607 2.897189 2.595686 2.480044 6 7 6 H 0.000000 7 O 3.414678 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413217 0.530044 0.221823 2 8 0 -0.736224 0.656473 -0.326852 3 1 0 0.733541 1.291122 0.939167 4 7 0 1.323061 -0.348678 -0.133824 5 1 0 1.035084 -1.106620 -0.739508 6 1 0 2.176245 -0.465245 0.386836 7 8 0 -1.224477 -0.713820 0.204269 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0467597 7.2175588 5.6915639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6785484652 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000144 -0.001030 -0.002058 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.027703541 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005827564 -0.001325914 0.004455665 2 8 -0.000643796 -0.000218840 -0.001109799 3 1 -0.000254903 -0.001175143 -0.000340071 4 7 -0.008626709 0.003738418 -0.003792935 5 1 0.000353001 -0.002271281 0.001683063 6 1 0.002935740 0.000158866 -0.001009013 7 8 0.000409103 0.001093894 0.000113090 ------------------------------------------------------------------- Cartesian Forces: Max 0.008626709 RMS 0.002933907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006269891 RMS 0.001900864 Search for a saddle point. Step number 8 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77960 R2 0.00304 0.34987 R3 0.06244 0.00150 1.35693 R4 0.02212 0.00192 -0.02966 0.32052 R5 0.00499 -0.00005 0.08602 0.00880 0.37141 R6 -0.01264 -0.00313 0.04643 -0.00358 -0.00114 A1 -0.02567 -0.00287 -0.00249 -0.00980 -0.00871 A2 0.03052 0.00146 -0.02345 0.01039 0.01208 A3 -0.00610 0.00124 0.03115 -0.00154 -0.00347 A4 0.07811 0.00651 0.10617 0.03062 0.03213 A5 -0.00916 -0.00022 -0.09169 -0.00786 -0.00355 A6 0.03123 0.00572 -0.07118 0.00855 0.00875 A7 -0.02326 -0.00523 0.16468 -0.00202 -0.00444 D1 -0.00164 -0.00036 0.00945 0.01006 0.00401 D2 0.01277 -0.00128 -0.03771 0.02029 0.00329 D3 0.00684 0.00269 -0.04447 -0.00206 -0.00011 D4 0.01533 0.00250 -0.08233 0.00365 -0.00053 D5 0.02167 0.00166 -0.08905 0.00802 -0.00060 D6 0.03016 0.00147 -0.12690 0.01373 -0.00102 R6 A1 A2 A3 A4 R6 0.38663 A1 0.00705 0.12991 A2 0.00020 -0.08809 0.16795 A3 -0.00621 -0.04124 -0.07986 0.12077 A4 -0.00003 -0.02777 0.05709 -0.02953 0.28222 A5 -0.00363 0.00568 -0.01149 0.00525 -0.01135 A6 -0.02059 -0.01818 0.01659 0.00004 0.02504 A7 0.02418 0.01285 -0.00499 -0.00617 -0.01647 D1 0.00059 -0.01277 0.01393 0.00013 0.07860 D2 0.00016 -0.01602 0.01905 -0.00379 0.11213 D3 -0.01237 -0.00334 -0.00083 0.00367 -0.00854 D4 -0.01492 -0.00659 0.00090 0.00540 0.00495 D5 -0.01180 -0.00943 0.00522 0.00183 0.02464 D6 -0.01435 -0.01268 0.00696 0.00356 0.03813 A5 A6 A7 D1 D2 A5 0.11615 A6 -0.04869 0.14903 A7 -0.06111 -0.09762 0.15575 D1 -0.00987 0.00209 0.00255 0.00278 D2 -0.00766 0.01429 -0.00586 -0.02190 -0.00425 D3 0.00823 0.02161 -0.02102 0.00694 -0.00719 D4 0.00355 0.02962 -0.03954 0.01627 -0.00577 D5 0.01042 0.03343 -0.02913 -0.01648 0.01115 D6 0.00574 0.04144 -0.04764 -0.00716 0.01256 D3 D4 D5 D6 D3 0.04889 D4 0.02700 0.05000 D5 0.03439 0.00452 0.06134 D6 0.01250 0.02752 0.03147 0.04649 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08277 0.02573 0.06521 0.07491 0.14993 Eigenvalues --- 0.16109 0.20396 0.23608 0.30326 0.34124 Eigenvalues --- 0.35089 0.38587 0.42355 0.80716 1.44494 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 D5 1 -0.70551 -0.56967 0.37814 -0.11556 -0.09415 R3 A3 A5 A1 D3 1 -0.06143 0.05100 -0.04199 -0.03608 0.03162 RFO step: Lambda0=2.193088337D-06 Lambda=-2.11508024D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01013998 RMS(Int)= 0.00037098 Iteration 2 RMS(Cart)= 0.00026850 RMS(Int)= 0.00025828 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00025828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41873 -0.00095 0.00000 -0.00185 -0.00185 2.41689 R2 2.06701 -0.00007 0.00000 0.00034 0.00034 2.06735 R3 2.48300 0.00627 0.00000 0.00594 0.00594 2.48894 R4 2.92644 -0.00114 0.00000 -0.00426 -0.00426 2.92219 R5 1.91251 0.00054 0.00000 0.00113 0.00113 1.91364 R6 1.90159 0.00116 0.00000 0.00151 0.00151 1.90310 A1 2.06621 0.00043 0.00000 0.00108 0.00103 2.06724 A2 2.17959 -0.00028 0.00000 -0.00015 -0.00019 2.17940 A3 2.02646 -0.00014 0.00000 -0.00335 -0.00340 2.02306 A4 1.61953 0.00061 0.00000 -0.00343 -0.00343 1.61610 A5 2.05533 -0.00106 0.00000 -0.00815 -0.00877 2.04657 A6 2.12295 -0.00253 0.00000 -0.01887 -0.01948 2.10347 A7 2.05348 0.00286 0.00000 0.00829 0.00762 2.06110 D1 -2.12164 -0.00028 0.00000 -0.01086 -0.01088 -2.13252 D2 1.18481 -0.00030 0.00000 0.00754 0.00756 1.19236 D3 -0.24352 -0.00206 0.00000 -0.03399 -0.03387 -0.27739 D4 -3.03808 -0.00026 0.00000 0.02532 0.02521 -3.01287 D5 3.05956 -0.00213 0.00000 -0.01633 -0.01622 3.04333 D6 0.26500 -0.00034 0.00000 0.04298 0.04286 0.30785 Item Value Threshold Converged? Maximum Force 0.006270 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.026960 0.001800 NO RMS Displacement 0.010287 0.001200 NO Predicted change in Energy=-1.051306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052149 -0.029253 0.112598 2 8 0 0.027156 0.026740 1.390089 3 1 0 1.023840 -0.029913 -0.390038 4 7 0 -0.999544 0.110023 -0.667961 5 1 0 -1.911799 0.025945 -0.236466 6 1 0 -0.926552 -0.055039 -1.658737 7 8 0 -0.767650 -1.294941 1.502577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278962 0.000000 3 H 1.093996 2.040942 0.000000 4 N 1.317091 2.301439 2.047170 0.000000 5 H 1.995491 2.530856 2.940184 1.012653 0.000000 6 H 2.023894 3.195557 2.326855 1.007080 1.732087 7 O 2.050872 1.546354 2.896847 2.595946 2.465378 6 7 6 H 0.000000 7 O 3.399487 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410320 0.528906 0.223036 2 8 0 -0.737887 0.655753 -0.325849 3 1 0 0.735221 1.293957 0.934347 4 7 0 1.325863 -0.345700 -0.139698 5 1 0 1.026453 -1.113586 -0.728061 6 1 0 2.163678 -0.465248 0.406181 7 8 0 -1.220653 -0.714336 0.204250 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0580187 7.2271031 5.6998519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7295379442 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.73D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000271 -0.000178 -0.000591 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.027856399 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004399984 0.000198709 0.002929805 2 8 -0.000350446 0.000182107 -0.000038106 3 1 -0.000196657 -0.001738510 -0.000094897 4 7 -0.005775649 0.002128800 -0.002705283 5 1 0.000339002 -0.001907413 0.000661730 6 1 0.001286592 0.000603360 -0.000663384 7 8 0.000297174 0.000532948 -0.000089865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005775649 RMS 0.001993441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005005382 RMS 0.001380022 Search for a saddle point. Step number 9 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77867 R2 0.00297 0.34988 R3 0.06529 0.00145 1.34512 R4 0.02061 0.00180 -0.02226 0.31834 R5 0.00617 0.00003 0.08168 0.00975 0.37150 R6 -0.01172 -0.00310 0.04304 -0.00206 -0.00187 A1 -0.02566 -0.00287 -0.00293 -0.00928 -0.00924 A2 0.02903 0.00140 -0.01929 0.00921 0.01236 A3 -0.00459 0.00120 0.03043 -0.00097 -0.00336 A4 0.08081 0.00654 0.10144 0.03205 0.03232 A5 -0.01224 -0.00055 -0.07413 -0.01148 -0.00269 A6 0.02801 0.00506 -0.04294 0.00300 0.01064 A7 -0.01770 -0.00477 0.14033 0.00418 -0.00641 D1 -0.00169 -0.00090 0.02663 0.00895 0.00363 D2 0.01066 -0.00122 -0.03657 0.01916 0.00365 D3 0.00461 0.00182 -0.00712 -0.00786 0.00142 D4 0.01398 0.00317 -0.10538 0.00483 -0.00034 D5 0.01735 0.00136 -0.06655 0.00222 0.00154 D6 0.02672 0.00271 -0.16480 0.01491 -0.00022 R6 A1 A2 A3 A4 R6 0.38581 A1 0.00682 0.13002 A2 0.00113 -0.08756 0.16751 A3 -0.00661 -0.04175 -0.07994 0.12138 A4 -0.00114 -0.02877 0.05741 -0.02930 0.28189 A5 -0.00059 0.00711 -0.01289 0.00539 -0.01088 A6 -0.01597 -0.01664 0.01337 0.00222 0.02746 A7 0.01945 0.01081 -0.00176 -0.00762 -0.01948 D1 0.00244 -0.01207 0.01346 0.00068 0.07683 D2 0.00090 -0.01545 0.01876 -0.00418 0.11285 D3 -0.00702 -0.00147 -0.00340 0.00483 -0.00866 D4 -0.01724 -0.00723 0.00120 0.00478 0.00722 D5 -0.00746 -0.00761 0.00291 0.00198 0.02669 D6 -0.01768 -0.01337 0.00751 0.00192 0.04257 A5 A6 A7 D1 D2 A5 0.11147 A6 -0.05716 0.13827 A7 -0.05228 -0.08327 0.13877 D1 -0.01057 0.00282 0.00346 0.00566 D2 -0.00884 0.01023 -0.00222 -0.02335 -0.00445 D3 -0.00030 0.01031 -0.00821 0.00701 -0.00969 D4 0.00437 0.02783 -0.03923 0.01232 -0.00486 D5 0.00163 0.01764 -0.01389 -0.02040 0.00994 D6 0.00630 0.03516 -0.04492 -0.01509 0.01478 D3 D4 D5 D6 D3 0.03385 D4 0.02786 0.05408 D5 0.01708 0.00987 0.04680 D6 0.01109 0.03610 0.03959 0.06460 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08327 0.01836 0.06490 0.07435 0.14466 Eigenvalues --- 0.16109 0.19981 0.22533 0.30320 0.34111 Eigenvalues --- 0.35085 0.38517 0.42198 0.80279 1.42769 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 D5 1 -0.70650 -0.56216 0.38069 -0.12844 -0.10555 R3 A3 A5 A7 A1 1 -0.05928 0.05083 -0.04431 0.03789 -0.03262 RFO step: Lambda0=1.304810345D-07 Lambda=-1.79787611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01433740 RMS(Int)= 0.00059016 Iteration 2 RMS(Cart)= 0.00039531 RMS(Int)= 0.00043448 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00043448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41689 -0.00009 0.00000 -0.00028 -0.00028 2.41661 R2 2.06735 -0.00013 0.00000 -0.00021 -0.00021 2.06714 R3 2.48894 0.00501 0.00000 0.00689 0.00689 2.49583 R4 2.92219 -0.00062 0.00000 -0.00429 -0.00429 2.91790 R5 1.91364 0.00013 0.00000 0.00011 0.00011 1.91374 R6 1.90310 0.00065 0.00000 0.00145 0.00145 1.90455 A1 2.06724 0.00019 0.00000 0.00026 0.00026 2.06750 A2 2.17940 -0.00030 0.00000 -0.00108 -0.00109 2.17832 A3 2.02306 0.00020 0.00000 0.00007 0.00007 2.02313 A4 1.61610 -0.00013 0.00000 -0.00403 -0.00403 1.61207 A5 2.04657 -0.00087 0.00000 -0.01441 -0.01543 2.03114 A6 2.10347 -0.00087 0.00000 -0.01436 -0.01537 2.08810 A7 2.06110 0.00122 0.00000 -0.00046 -0.00160 2.05949 D1 -2.13252 0.00029 0.00000 -0.00383 -0.00383 -2.13635 D2 1.19236 -0.00036 0.00000 0.00122 0.00122 1.19358 D3 -0.27739 -0.00139 0.00000 -0.04901 -0.04877 -0.32616 D4 -3.01287 -0.00027 0.00000 0.02952 0.02929 -2.98359 D5 3.04333 -0.00202 0.00000 -0.04410 -0.04386 2.99947 D6 0.30785 -0.00091 0.00000 0.03443 0.03420 0.34205 Item Value Threshold Converged? Maximum Force 0.005005 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.035328 0.001800 NO RMS Displacement 0.014488 0.001200 NO Predicted change in Energy=-9.053761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053159 -0.026834 0.112306 2 8 0 0.030552 0.024814 1.389875 3 1 0 1.023811 -0.032687 -0.392056 4 7 0 -1.001530 0.128717 -0.667300 5 1 0 -1.906563 0.008199 -0.229153 6 1 0 -0.924408 -0.061643 -1.653994 7 8 0 -0.777421 -1.287005 1.492383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278813 0.000000 3 H 1.093883 2.040869 0.000000 4 N 1.320738 2.303901 2.050320 0.000000 5 H 1.989555 2.524667 2.935182 1.012710 0.000000 6 H 2.019075 3.191326 2.321396 1.007844 1.731957 7 O 2.045118 1.544086 2.892899 2.592050 2.432324 6 7 6 H 0.000000 7 O 3.379764 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407711 0.530503 0.223057 2 8 0 -0.741594 0.655445 -0.323615 3 1 0 0.732670 1.295600 0.934118 4 7 0 1.327965 -0.341451 -0.147317 5 1 0 1.007408 -1.125384 -0.702540 6 1 0 2.151104 -0.468698 0.420134 7 8 0 -1.212556 -0.717242 0.203761 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0261622 7.2565518 5.7126628 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7980833028 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.79D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000151 -0.000598 -0.001129 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.027969533 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002960206 0.000719381 0.001881541 2 8 -0.000097414 0.000591173 0.000084264 3 1 -0.000121000 -0.001466932 -0.000037829 4 7 -0.002998295 0.000213291 -0.001598365 5 1 -0.000331174 -0.000972826 0.000207740 6 1 0.000459369 0.000972949 -0.000465104 7 8 0.000128308 -0.000057036 -0.000072248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002998295 RMS 0.001184075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003412585 RMS 0.000906949 Search for a saddle point. Step number 10 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77814 R2 0.00294 0.34989 R3 0.06552 0.00122 1.34844 R4 0.02009 0.00165 -0.01578 0.31711 R5 0.00676 0.00017 0.07601 0.01054 0.37181 R6 -0.01140 -0.00308 0.04166 -0.00102 -0.00261 A1 -0.02562 -0.00291 -0.00157 -0.00904 -0.00970 A2 0.02835 0.00122 -0.01245 0.00815 0.01243 A3 -0.00397 0.00141 0.02269 0.00016 -0.00306 A4 0.08207 0.00688 0.08907 0.03341 0.03346 A5 -0.01317 -0.00100 -0.05610 -0.01327 -0.00159 A6 0.02687 0.00472 -0.03017 0.00180 0.01243 A7 -0.01533 -0.00433 0.12403 0.00743 -0.00717 D1 -0.00096 -0.00080 0.02103 0.01116 0.00378 D2 0.01048 -0.00138 -0.03116 0.01801 0.00367 D3 0.00450 0.00118 0.01971 -0.00873 0.00489 D4 0.01275 0.00333 -0.11221 0.00224 -0.00176 D5 0.01632 0.00044 -0.02829 -0.00190 0.00479 D6 0.02456 0.00259 -0.16021 0.00907 -0.00186 R6 A1 A2 A3 A4 R6 0.38536 A1 0.00684 0.13016 A2 0.00214 -0.08714 0.16704 A3 -0.00770 -0.04226 -0.07963 0.12123 A4 -0.00278 -0.02983 0.05735 -0.02889 0.28341 A5 0.00167 0.00788 -0.01416 0.00647 -0.01098 A6 -0.01432 -0.01612 0.01186 0.00347 0.02809 A7 0.01672 0.00973 0.00031 -0.00935 -0.02115 D1 0.00112 -0.01250 0.01425 -0.00015 0.07517 D2 0.00175 -0.01525 0.01803 -0.00336 0.11360 D3 -0.00438 -0.00087 -0.00513 0.00619 -0.01014 D4 -0.01696 -0.00705 0.00032 0.00575 0.01038 D5 -0.00264 -0.00634 -0.00019 0.00479 0.02723 D6 -0.01522 -0.01252 0.00526 0.00435 0.04775 A5 A6 A7 D1 D2 A5 0.10932 A6 -0.05891 0.13649 A7 -0.04822 -0.07891 0.13088 D1 -0.00752 0.00569 -0.00019 0.00399 D2 -0.01047 0.00928 0.00026 -0.02216 -0.00563 D3 -0.00248 0.00898 -0.00516 0.01070 -0.01052 D4 0.00032 0.02372 -0.03460 0.01259 -0.00635 D5 -0.00498 0.01256 -0.00507 -0.01410 0.00686 D6 -0.00218 0.02730 -0.03451 -0.01222 0.01102 D3 D4 D5 D6 D3 0.02834 D4 0.02386 0.05639 D5 0.00706 0.00430 0.02777 D6 0.00258 0.03683 0.02502 0.05927 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08342 0.01823 0.05111 0.06743 0.14336 Eigenvalues --- 0.16114 0.19830 0.22233 0.30314 0.34106 Eigenvalues --- 0.35081 0.38481 0.42180 0.80068 1.41719 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 D5 1 -0.70896 -0.55037 0.38076 -0.15852 -0.10449 R3 A3 D3 A7 A5 1 -0.05670 0.05199 0.04256 0.04234 -0.04120 RFO step: Lambda0=3.936206887D-07 Lambda=-5.61134595D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00765051 RMS(Int)= 0.00008549 Iteration 2 RMS(Cart)= 0.00006938 RMS(Int)= 0.00003090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41661 0.00003 0.00000 0.00062 0.00062 2.41723 R2 2.06714 -0.00008 0.00000 -0.00020 -0.00020 2.06694 R3 2.49583 0.00341 0.00000 0.00148 0.00148 2.49731 R4 2.91790 -0.00002 0.00000 -0.00090 -0.00090 2.91700 R5 1.91374 0.00050 0.00000 0.00152 0.00152 1.91527 R6 1.90455 0.00031 0.00000 0.00036 0.00036 1.90491 A1 2.06750 0.00008 0.00000 -0.00017 -0.00018 2.06732 A2 2.17832 -0.00018 0.00000 -0.00136 -0.00137 2.17695 A3 2.02313 0.00019 0.00000 0.00276 0.00275 2.02588 A4 1.61207 -0.00022 0.00000 0.00103 0.00103 1.61309 A5 2.03114 -0.00019 0.00000 -0.00513 -0.00520 2.02594 A6 2.08810 -0.00006 0.00000 -0.00056 -0.00063 2.08747 A7 2.05949 0.00025 0.00000 -0.00401 -0.00410 2.05540 D1 -2.13635 0.00048 0.00000 0.00564 0.00564 -2.13071 D2 1.19358 -0.00008 0.00000 -0.00269 -0.00268 1.19090 D3 -0.32616 -0.00055 0.00000 -0.01989 -0.01987 -0.34603 D4 -2.98359 -0.00061 0.00000 0.00220 0.00218 -2.98140 D5 2.99947 -0.00109 0.00000 -0.02775 -0.02774 2.97174 D6 0.34205 -0.00115 0.00000 -0.00567 -0.00569 0.33636 Item Value Threshold Converged? Maximum Force 0.003413 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.024202 0.001800 NO RMS Displacement 0.007656 0.001200 NO Predicted change in Energy=-2.789386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054279 -0.024121 0.111558 2 8 0 0.031466 0.025710 1.389526 3 1 0 1.025105 -0.038418 -0.392074 4 7 0 -1.001724 0.134187 -0.667037 5 1 0 -1.904281 -0.004608 -0.227331 6 1 0 -0.925847 -0.056615 -1.653939 7 8 0 -0.781399 -1.282574 1.491359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.279142 0.000000 3 H 1.093779 2.040962 0.000000 4 N 1.321520 2.304061 2.052664 0.000000 5 H 1.987759 2.522353 2.934210 1.013517 0.000000 6 H 2.019575 3.191536 2.323542 1.008036 1.730678 7 O 2.045950 1.543609 2.891142 2.591222 2.418256 6 7 6 H 0.000000 7 O 3.378867 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408474 0.532192 0.222206 2 8 0 -0.742024 0.655464 -0.323105 3 1 0 0.730671 1.294791 0.937037 4 7 0 1.328013 -0.341242 -0.149246 5 1 0 0.997840 -1.134064 -0.687423 6 1 0 2.151536 -0.468867 0.417903 7 8 0 -1.211349 -0.717504 0.203601 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0119409 7.2633255 5.7129322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7959378435 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.82D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000413 -0.000232 0.000024 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028008095 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002496596 0.000242879 0.002097006 2 8 0.000148576 0.000604055 -0.000340688 3 1 -0.000163299 -0.000779087 -0.000149180 4 7 -0.003132882 -0.000575357 -0.001231861 5 1 0.000065391 -0.000270568 0.000091672 6 1 0.000657840 0.000914031 -0.000383271 7 8 -0.000072221 -0.000135952 -0.000083677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132882 RMS 0.001092038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002831330 RMS 0.000735209 Search for a saddle point. Step number 11 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77766 R2 0.00285 0.34988 R3 0.06573 0.00138 1.34910 R4 0.01936 0.00153 -0.01063 0.31703 R5 0.00721 0.00026 0.07203 0.01059 0.37173 R6 -0.01101 -0.00301 0.04015 -0.00041 -0.00294 A1 -0.02546 -0.00290 -0.00112 -0.00867 -0.00984 A2 0.02780 0.00108 -0.00653 0.00810 0.01270 A3 -0.00337 0.00159 0.01417 -0.00019 -0.00332 A4 0.08254 0.00712 0.07872 0.03310 0.03347 A5 -0.01539 -0.00138 -0.03974 -0.01254 -0.00153 A6 0.02473 0.00451 -0.02417 0.00137 0.01225 A7 -0.01496 -0.00415 0.12026 0.00925 -0.00809 D1 0.00034 -0.00033 0.00049 0.01149 0.00291 D2 0.01067 -0.00147 -0.02815 0.01855 0.00447 D3 -0.00296 0.00030 0.05785 -0.00570 0.00376 D4 0.01439 0.00325 -0.11274 0.00001 0.00010 D5 0.00783 -0.00098 0.03284 0.00131 0.00531 D6 0.02518 0.00197 -0.13775 0.00702 0.00166 R6 A1 A2 A3 A4 R6 0.38500 A1 0.00671 0.13011 A2 0.00274 -0.08687 0.16686 A3 -0.00839 -0.04258 -0.07964 0.12156 A4 -0.00358 -0.03039 0.05686 -0.02778 0.28611 A5 0.00314 0.00876 -0.01407 0.00554 -0.01307 A6 -0.01338 -0.01540 0.01150 0.00331 0.02755 A7 0.01576 0.00932 0.00137 -0.01039 -0.02141 D1 -0.00105 -0.01341 0.01460 -0.00002 0.07674 D2 0.00182 -0.01539 0.01769 -0.00302 0.11358 D3 -0.00114 0.00138 -0.00463 0.00361 -0.01457 D4 -0.01649 -0.00733 -0.00134 0.00829 0.01226 D5 0.00277 -0.00335 -0.00036 0.00246 0.02119 D6 -0.01258 -0.01206 0.00293 0.00713 0.04802 A5 A6 A7 D1 D2 A5 0.11050 A6 -0.06038 0.13325 A7 -0.04563 -0.07695 0.12958 D1 -0.00769 0.00662 -0.00271 0.00217 D2 -0.01073 0.00937 0.00041 -0.02147 -0.00542 D3 -0.00077 0.00309 0.00129 0.01042 -0.01184 D4 -0.00391 0.02351 -0.03527 0.01760 -0.00700 D5 -0.00344 0.00589 0.00379 -0.01202 0.00491 D6 -0.00657 0.02631 -0.03276 -0.00484 0.00975 D3 D4 D5 D6 D3 0.02629 D4 0.01407 0.05815 D5 0.00363 -0.01083 0.01998 D6 -0.00859 0.03326 0.00552 0.04737 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08270 0.02171 0.03323 0.06686 0.14491 Eigenvalues --- 0.16124 0.19761 0.22142 0.30305 0.34106 Eigenvalues --- 0.35078 0.38460 0.42242 0.79937 1.40985 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 D5 1 -0.70848 -0.55849 0.37662 -0.15113 -0.09317 R3 A3 D3 A7 A5 1 -0.05290 0.04963 0.04617 0.03980 -0.03712 RFO step: Lambda0=3.944921414D-08 Lambda=-2.91287395D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00546471 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41723 -0.00041 0.00000 -0.00006 -0.00006 2.41717 R2 2.06694 -0.00007 0.00000 -0.00014 -0.00014 2.06680 R3 2.49731 0.00283 0.00000 0.00116 0.00116 2.49847 R4 2.91700 0.00015 0.00000 0.00049 0.00049 2.91749 R5 1.91527 0.00002 0.00000 0.00009 0.00009 1.91536 R6 1.90491 0.00025 0.00000 0.00006 0.00006 1.90497 A1 2.06732 0.00014 0.00000 0.00032 0.00032 2.06763 A2 2.17695 -0.00001 0.00000 -0.00027 -0.00027 2.17667 A3 2.02588 -0.00010 0.00000 0.00090 0.00089 2.02678 A4 1.61309 -0.00027 0.00000 0.00060 0.00060 1.61370 A5 2.02594 0.00007 0.00000 -0.00066 -0.00067 2.02527 A6 2.08747 -0.00031 0.00000 0.00089 0.00089 2.08836 A7 2.05540 0.00043 0.00000 -0.00188 -0.00189 2.05351 D1 -2.13071 0.00011 0.00000 0.00583 0.00583 -2.12488 D2 1.19090 -0.00010 0.00000 -0.00083 -0.00083 1.19007 D3 -0.34603 -0.00019 0.00000 -0.01071 -0.01071 -0.35674 D4 -2.98140 -0.00071 0.00000 -0.00676 -0.00676 -2.98816 D5 2.97174 -0.00042 0.00000 -0.01718 -0.01718 2.95456 D6 0.33636 -0.00094 0.00000 -0.01322 -0.01322 0.32314 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.015357 0.001800 NO RMS Displacement 0.005464 0.001200 NO Predicted change in Energy=-1.455457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054660 -0.022813 0.111655 2 8 0 0.032185 0.027463 1.389581 3 1 0 1.025138 -0.043776 -0.392248 4 7 0 -1.002230 0.135437 -0.666792 5 1 0 -1.903964 -0.012734 -0.228346 6 1 0 -0.926206 -0.049822 -1.654768 7 8 0 -0.781982 -1.280195 1.492981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.279112 0.000000 3 H 1.093703 2.041065 0.000000 4 N 1.322134 2.304418 2.053708 0.000000 5 H 1.987941 2.523485 2.933849 1.013564 0.000000 6 H 2.020662 3.192577 2.324164 1.008066 1.729759 7 O 2.046715 1.543868 2.889378 2.591745 2.414180 6 7 6 H 0.000000 7 O 3.382742 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408634 0.532861 0.221766 2 8 0 -0.742022 0.655635 -0.323254 3 1 0 0.728726 1.292497 0.940570 4 7 0 1.328262 -0.341425 -0.149647 5 1 0 0.995649 -1.139388 -0.678738 6 1 0 2.155144 -0.465141 0.413520 7 8 0 -1.211622 -0.717530 0.203452 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0069314 7.2611363 5.7099119 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7752209274 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000221 -0.000017 -0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028029065 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001950638 -0.000261496 0.001848708 2 8 0.000219515 0.000551398 -0.000360270 3 1 -0.000143023 -0.000272844 -0.000189706 4 7 -0.002841466 -0.000858683 -0.001033983 5 1 0.000080135 0.000122431 0.000253197 6 1 0.000842897 0.000757113 -0.000316620 7 8 -0.000108697 -0.000037919 -0.000201326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841466 RMS 0.000958859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002182278 RMS 0.000617603 Search for a saddle point. Step number 12 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77719 R2 0.00269 0.34986 R3 0.06729 0.00201 1.33671 R4 0.01920 0.00152 -0.01033 0.31650 R5 0.00760 0.00027 0.07119 0.01065 0.37202 R6 -0.01061 -0.00293 0.03856 -0.00018 -0.00299 A1 -0.02503 -0.00282 -0.00306 -0.00853 -0.01000 A2 0.02718 0.00103 -0.00413 0.00807 0.01267 A3 -0.00231 0.00163 0.00972 -0.00048 -0.00318 A4 0.08301 0.00705 0.07708 0.03294 0.03396 A5 -0.01632 -0.00134 -0.03874 -0.01294 -0.00147 A6 0.02501 0.00453 -0.03088 0.00009 0.01250 A7 -0.01566 -0.00404 0.12485 0.01021 -0.00811 D1 0.00613 0.00023 -0.03090 0.01055 0.00280 D2 0.01045 -0.00144 -0.02928 0.01924 0.00466 D3 -0.01077 0.00023 0.07685 -0.00622 0.00422 D4 0.00888 0.00259 -0.08511 0.00157 0.00001 D5 -0.00572 -0.00155 0.08085 0.00241 0.00604 D6 0.01393 0.00081 -0.08111 0.01020 0.00184 R6 A1 A2 A3 A4 R6 0.38472 A1 0.00638 0.12981 A2 0.00303 -0.08665 0.16687 A3 -0.00877 -0.04284 -0.07988 0.12239 A4 -0.00359 -0.03025 0.05631 -0.02648 0.28705 A5 0.00344 0.00911 -0.01408 0.00501 -0.01441 A6 -0.01352 -0.01509 0.01067 0.00485 0.02850 A7 0.01587 0.00922 0.00215 -0.01214 -0.02363 D1 -0.00425 -0.01560 0.01414 0.00280 0.08320 D2 0.00156 -0.01544 0.01759 -0.00285 0.11370 D3 0.00158 0.00449 -0.00486 0.00102 -0.02455 D4 -0.01385 -0.00512 -0.00159 0.00739 0.00796 D5 0.00828 0.00179 -0.00024 -0.00268 0.00513 D6 -0.00714 -0.00782 0.00304 0.00369 0.03763 A5 A6 A7 D1 D2 A5 0.11047 A6 -0.06227 0.13366 A7 -0.04376 -0.07852 0.13228 D1 -0.00962 0.01321 -0.01053 0.00722 D2 -0.01080 0.00934 0.00026 -0.02002 -0.00495 D3 0.00026 -0.00670 0.01176 0.00683 -0.01370 D4 -0.00291 0.02013 -0.03129 0.02310 -0.00824 D5 -0.00050 -0.01007 0.02157 -0.01918 0.00198 D6 -0.00367 0.01676 -0.02148 -0.00291 0.00744 D3 D4 D5 D6 D3 0.02743 D4 0.00764 0.04524 D5 0.00707 -0.02378 0.02812 D6 -0.01272 0.01382 -0.00274 0.02379 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08280 0.02119 0.02299 0.06758 0.14375 Eigenvalues --- 0.16130 0.19697 0.22202 0.30296 0.34125 Eigenvalues --- 0.35080 0.38450 0.42268 0.79717 1.39261 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 D5 1 0.70721 0.56331 -0.37856 0.13756 0.07521 D3 R3 A3 A7 A5 1 -0.05834 0.05759 -0.04987 -0.04085 0.03668 RFO step: Lambda0=1.233567437D-07 Lambda=-2.52917185D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00582296 RMS(Int)= 0.00003061 Iteration 2 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41717 -0.00054 0.00000 -0.00036 -0.00036 2.41681 R2 2.06680 -0.00003 0.00000 0.00002 0.00002 2.06682 R3 2.49847 0.00218 0.00000 0.00061 0.00061 2.49908 R4 2.91749 0.00007 0.00000 0.00093 0.00093 2.91842 R5 1.91536 0.00002 0.00000 0.00030 0.00030 1.91566 R6 1.90497 0.00024 0.00000 -0.00008 -0.00008 1.90489 A1 2.06763 0.00020 0.00000 0.00060 0.00060 2.06823 A2 2.17667 -0.00001 0.00000 0.00024 0.00024 2.17691 A3 2.02678 -0.00019 0.00000 -0.00008 -0.00009 2.02669 A4 1.61370 -0.00059 0.00000 -0.00041 -0.00041 1.61329 A5 2.02527 0.00014 0.00000 0.00169 0.00168 2.02695 A6 2.08836 -0.00055 0.00000 0.00089 0.00088 2.08924 A7 2.05351 0.00066 0.00000 0.00137 0.00136 2.05487 D1 -2.12488 -0.00013 0.00000 0.00450 0.00450 -2.12038 D2 1.19007 -0.00010 0.00000 -0.00090 -0.00090 1.18917 D3 -0.35674 0.00001 0.00000 -0.00610 -0.00610 -0.36284 D4 -2.98816 -0.00068 0.00000 -0.01454 -0.01454 -3.00269 D5 2.95456 0.00001 0.00000 -0.01144 -0.01144 2.94311 D6 0.32314 -0.00068 0.00000 -0.01988 -0.01988 0.30326 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.016665 0.001800 NO RMS Displacement 0.005823 0.001200 NO Predicted change in Energy=-1.259438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054658 -0.022600 0.112061 2 8 0 0.033136 0.029882 1.389725 3 1 0 1.024454 -0.049016 -0.392921 4 7 0 -1.003009 0.133597 -0.666292 5 1 0 -1.905102 -0.019437 -0.229893 6 1 0 -0.925002 -0.041003 -1.656009 7 8 0 -0.781535 -1.277861 1.495390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278923 0.000000 3 H 1.093714 2.041265 0.000000 4 N 1.322456 2.304681 2.053944 0.000000 5 H 1.989372 2.526333 2.934238 1.013723 0.000000 6 H 2.021421 3.193673 2.322893 1.008023 1.730569 7 O 2.046583 1.544360 2.887452 2.591165 2.413014 6 7 6 H 0.000000 7 O 3.388468 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408273 0.533118 0.221396 2 8 0 -0.742161 0.655947 -0.323634 3 1 0 0.727153 1.290114 0.943533 4 7 0 1.327931 -0.341973 -0.149189 5 1 0 0.995957 -1.143831 -0.673069 6 1 0 2.160820 -0.456997 0.406847 7 8 0 -1.211475 -0.717720 0.203463 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0012212 7.2615905 5.7085827 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7637161787 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000238 -0.000028 -0.000142 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028047702 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001487310 -0.000688185 0.001444038 2 8 0.000224943 0.000427477 -0.000175652 3 1 -0.000124746 0.000128354 -0.000163503 4 7 -0.002631095 -0.000822883 -0.000894218 5 1 0.000279611 0.000377389 0.000261073 6 1 0.000842473 0.000517633 -0.000226355 7 8 -0.000078496 0.000060215 -0.000245382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631095 RMS 0.000841796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001721359 RMS 0.000529701 Search for a saddle point. Step number 13 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77604 R2 0.00249 0.34984 R3 0.07294 0.00308 1.29672 R4 0.02096 0.00166 -0.01868 0.31536 R5 0.00675 0.00019 0.07568 0.01106 0.37249 R6 -0.01031 -0.00284 0.03633 -0.00075 -0.00251 A1 -0.02405 -0.00269 -0.00831 -0.00913 -0.00966 A2 0.02841 0.00114 -0.01076 0.00752 0.01263 A3 -0.00396 0.00144 0.01912 0.00079 -0.00340 A4 0.07956 0.00661 0.09753 0.03602 0.03338 A5 -0.01251 -0.00107 -0.05583 -0.01427 -0.00149 A6 0.02628 0.00442 -0.03501 0.00160 0.01107 A7 -0.01723 -0.00405 0.13444 0.00919 -0.00653 D1 0.00889 0.00042 -0.04284 0.01242 0.00290 D2 0.01204 -0.00129 -0.03768 0.01938 0.00428 D3 -0.01197 -0.00021 0.08862 -0.00737 0.00098 D4 -0.00053 0.00181 -0.04708 0.00282 -0.00331 D5 -0.00798 -0.00203 0.09563 -0.00042 0.00228 D6 0.00345 -0.00001 -0.04007 0.00977 -0.00202 R6 A1 A2 A3 A4 R6 0.38461 A1 0.00592 0.12923 A2 0.00247 -0.08707 0.16672 A3 -0.00804 -0.04204 -0.07925 0.12116 A4 -0.00207 -0.02843 0.05777 -0.02911 0.28086 A5 0.00187 0.00775 -0.01446 0.00680 -0.00987 A6 -0.01430 -0.01465 0.01217 0.00388 0.02709 A7 0.01700 0.00859 0.00058 -0.01125 -0.02182 D1 -0.00606 -0.01630 0.01514 0.00297 0.08522 D2 0.00064 -0.01577 0.01796 -0.00271 0.11398 D3 0.00289 0.00502 -0.00446 -0.00034 -0.02832 D4 -0.00985 -0.00079 0.00004 0.00194 -0.00771 D5 0.01041 0.00264 -0.00040 -0.00409 -0.00039 D6 -0.00233 -0.00316 0.00410 -0.00180 0.02021 A5 A6 A7 D1 D2 A5 0.10894 A6 -0.05837 0.13830 A7 -0.04804 -0.08416 0.13942 D1 -0.00733 0.01966 -0.01922 0.01224 D2 -0.01002 0.01171 -0.00290 -0.01765 -0.00347 D3 -0.00055 -0.01220 0.01836 0.00261 -0.01465 D4 0.00183 0.00900 -0.01916 0.02055 -0.00866 D5 -0.00279 -0.01946 0.03329 -0.02606 0.00021 D6 -0.00041 0.00174 -0.00423 -0.00811 0.00621 D3 D4 D5 D6 D3 0.02820 D4 0.00725 0.02812 D5 0.01088 -0.02174 0.03688 D6 -0.01007 -0.00087 0.00426 0.01346 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08223 0.01367 0.02225 0.06560 0.14092 Eigenvalues --- 0.16137 0.19785 0.22238 0.30101 0.34137 Eigenvalues --- 0.35085 0.38454 0.42114 0.79232 1.36075 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 R3 1 -0.70735 -0.56174 0.38738 -0.10303 -0.06966 D3 D5 A3 A5 A1 1 0.06862 -0.06610 0.05526 -0.04381 -0.03569 RFO step: Lambda0=5.357990280D-07 Lambda=-2.46311390D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00690265 RMS(Int)= 0.00006834 Iteration 2 RMS(Cart)= 0.00006009 RMS(Int)= 0.00002573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41681 -0.00040 0.00000 -0.00034 -0.00034 2.41648 R2 2.06682 -0.00004 0.00000 0.00004 0.00004 2.06685 R3 2.49908 0.00172 0.00000 0.00012 0.00012 2.49919 R4 2.91842 -0.00003 0.00000 0.00111 0.00111 2.91953 R5 1.91566 -0.00019 0.00000 -0.00076 -0.00076 1.91490 R6 1.90489 0.00020 0.00000 -0.00030 -0.00030 1.90459 A1 2.06823 0.00017 0.00000 0.00043 0.00042 2.06865 A2 2.17691 0.00004 0.00000 0.00123 0.00122 2.17814 A3 2.02669 -0.00023 0.00000 -0.00130 -0.00130 2.02539 A4 1.61329 -0.00070 0.00000 -0.00092 -0.00092 1.61237 A5 2.02695 0.00011 0.00000 0.00389 0.00383 2.03079 A6 2.08924 -0.00063 0.00000 0.00105 0.00099 2.09023 A7 2.05487 0.00073 0.00000 0.00430 0.00423 2.05910 D1 -2.12038 -0.00027 0.00000 0.00060 0.00060 -2.11978 D2 1.18917 -0.00004 0.00000 -0.00184 -0.00184 1.18733 D3 -0.36284 0.00011 0.00000 -0.00197 -0.00195 -0.36479 D4 -3.00269 -0.00055 0.00000 -0.02239 -0.02240 -3.02510 D5 2.94311 0.00030 0.00000 -0.00450 -0.00448 2.93863 D6 0.30326 -0.00036 0.00000 -0.02492 -0.02493 0.27833 Item Value Threshold Converged? Maximum Force 0.001721 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.020828 0.001800 NO RMS Displacement 0.006898 0.001200 NO Predicted change in Energy=-1.206368D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054259 -0.023956 0.112621 2 8 0 0.034896 0.032245 1.389983 3 1 0 1.022995 -0.053146 -0.394281 4 7 0 -1.004046 0.128581 -0.665693 5 1 0 -1.907058 -0.024986 -0.232322 6 1 0 -0.922565 -0.029981 -1.657665 7 8 0 -0.780881 -1.275195 1.499420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278744 0.000000 3 H 1.093732 2.041379 0.000000 4 N 1.322517 2.305317 2.053189 0.000000 5 H 1.991420 2.531075 2.934661 1.013323 0.000000 6 H 2.021914 3.195116 2.319887 1.007864 1.732298 7 O 2.046037 1.544949 2.886776 2.590000 2.414587 6 7 6 H 0.000000 7 O 3.396736 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407682 0.532923 0.220925 2 8 0 -0.742601 0.656476 -0.323842 3 1 0 0.727116 1.288900 0.943913 4 7 0 1.327231 -0.343167 -0.147785 5 1 0 0.998744 -1.147655 -0.669052 6 1 0 2.168823 -0.444507 0.397415 7 8 0 -1.211324 -0.717990 0.203426 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9990471 7.2625007 5.7064510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7551251373 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000342 -0.000068 -0.000209 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028064365 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001218539 -0.000746913 0.001091331 2 8 0.000156397 0.000117386 -0.000107552 3 1 -0.000069207 0.000373509 -0.000090304 4 7 -0.002078020 -0.000520144 -0.000899251 5 1 0.000130083 0.000413405 0.000363156 6 1 0.000704643 0.000198769 -0.000160657 7 8 -0.000062434 0.000163988 -0.000196724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078020 RMS 0.000682586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001415680 RMS 0.000438322 Search for a saddle point. Step number 14 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 14 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77325 R2 0.00219 0.34981 R3 0.08532 0.00439 1.23019 R4 0.02294 0.00178 -0.02735 0.31552 R5 0.00521 0.00007 0.08258 0.01107 0.37250 R6 -0.00930 -0.00272 0.03137 -0.00170 -0.00167 A1 -0.02241 -0.00254 -0.01549 -0.00955 -0.00914 A2 0.03088 0.00129 -0.02093 0.00793 0.01260 A3 -0.00805 0.00115 0.03616 0.00098 -0.00402 A4 0.07189 0.00599 0.13234 0.03788 0.03167 A5 -0.00780 -0.00073 -0.07576 -0.01347 -0.00106 A6 0.02314 0.00412 -0.02250 0.00473 0.00878 A7 -0.01641 -0.00380 0.12909 0.00551 -0.00328 D1 0.00392 0.00009 -0.02284 0.01511 0.00138 D2 0.01281 -0.00129 -0.03806 0.02107 0.00414 D3 -0.01594 -0.00025 0.09907 -0.00999 0.00363 D4 -0.00899 0.00106 -0.00942 0.00093 -0.00466 D5 -0.00619 -0.00173 0.08556 -0.00402 0.00628 D6 0.00075 -0.00043 -0.02292 0.00691 -0.00201 R6 A1 A2 A3 A4 R6 0.38430 A1 0.00518 0.12844 A2 0.00124 -0.08778 0.16721 A3 -0.00616 -0.04051 -0.07887 0.11908 A4 0.00138 -0.02519 0.05993 -0.03472 0.26766 A5 -0.00053 0.00634 -0.01379 0.00784 -0.00514 A6 -0.01358 -0.01237 0.01616 -0.00209 0.01652 A7 0.01728 0.00661 -0.00482 -0.00446 -0.01078 D1 -0.00451 -0.01420 0.01710 -0.00119 0.07612 D2 0.00013 -0.01578 0.01921 -0.00391 0.11228 D3 0.00485 0.00573 -0.00678 0.00105 -0.02893 D4 -0.00526 0.00254 0.00078 -0.00234 -0.02167 D5 0.01028 0.00123 -0.00340 0.00027 0.00636 D6 0.00018 -0.00196 0.00415 -0.00313 0.01361 A5 A6 A7 D1 D2 A5 0.11003 A6 -0.05046 0.13636 A7 -0.05826 -0.08583 0.14661 D1 -0.00300 0.01466 -0.01543 0.00750 D2 -0.00757 0.01351 -0.00641 -0.01764 -0.00195 D3 -0.00412 -0.01905 0.02807 0.00151 -0.01685 D4 0.00359 -0.00569 -0.00230 0.01178 -0.01127 D5 -0.00820 -0.01939 0.03553 -0.02244 -0.00058 D6 -0.00049 -0.00603 0.00516 -0.01217 0.00500 D3 D4 D5 D6 D3 0.03330 D4 0.01092 0.01942 D5 0.01495 -0.01185 0.03654 D6 -0.00743 -0.00335 0.00975 0.01384 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08090 0.01183 0.02378 0.05750 0.14080 Eigenvalues --- 0.16147 0.19940 0.21714 0.29721 0.34162 Eigenvalues --- 0.35087 0.38463 0.41319 0.78048 1.30936 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D6 R3 1 -0.70808 -0.55377 0.39479 -0.09254 -0.07562 D5 D3 A3 D4 A5 1 -0.07337 0.06938 0.05953 0.05022 -0.04456 RFO step: Lambda0=1.710948934D-07 Lambda=-1.37173450D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00447113 RMS(Int)= 0.00003183 Iteration 2 RMS(Cart)= 0.00002717 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41648 -0.00029 0.00000 -0.00036 -0.00036 2.41611 R2 2.06685 -0.00003 0.00000 0.00005 0.00005 2.06690 R3 2.49919 0.00142 0.00000 0.00078 0.00078 2.49997 R4 2.91953 -0.00012 0.00000 0.00059 0.00059 2.92012 R5 1.91490 -0.00002 0.00000 -0.00035 -0.00035 1.91455 R6 1.90459 0.00018 0.00000 -0.00014 -0.00014 1.90445 A1 2.06865 0.00011 0.00000 0.00009 0.00008 2.06874 A2 2.17814 0.00001 0.00000 0.00146 0.00146 2.17960 A3 2.02539 -0.00015 0.00000 -0.00199 -0.00199 2.02340 A4 1.61237 -0.00053 0.00000 -0.00215 -0.00215 1.61022 A5 2.03079 0.00004 0.00000 0.00341 0.00338 2.03416 A6 2.09023 -0.00059 0.00000 -0.00087 -0.00090 2.08933 A7 2.05910 0.00067 0.00000 0.00397 0.00394 2.06304 D1 -2.11978 -0.00034 0.00000 -0.00387 -0.00387 -2.12365 D2 1.18733 -0.00009 0.00000 -0.00042 -0.00042 1.18691 D3 -0.36479 0.00017 0.00000 -0.00096 -0.00096 -0.36575 D4 -3.02510 -0.00029 0.00000 -0.01627 -0.01628 -3.04137 D5 2.93863 0.00039 0.00000 0.00225 0.00225 2.94088 D6 0.27833 -0.00006 0.00000 -0.01306 -0.01307 0.26526 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.012230 0.001800 NO RMS Displacement 0.004469 0.001200 NO Predicted change in Energy=-6.773954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053812 -0.026307 0.113351 2 8 0 0.036888 0.033482 1.390392 3 1 0 1.021573 -0.054316 -0.395529 4 7 0 -1.005061 0.124604 -0.665207 5 1 0 -1.909323 -0.027153 -0.234247 6 1 0 -0.919917 -0.023509 -1.658413 7 8 0 -0.780371 -1.273240 1.501715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278551 0.000000 3 H 1.093758 2.041281 0.000000 4 N 1.322928 2.306393 2.052312 0.000000 5 H 1.993671 2.535916 2.935456 1.013137 0.000000 6 H 2.021709 3.195925 2.316292 1.007792 1.734124 7 O 2.044078 1.545260 2.886575 2.588437 2.416781 6 7 6 H 0.000000 7 O 3.401134 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406250 0.532387 0.220967 2 8 0 -0.743679 0.656800 -0.323897 3 1 0 0.727308 1.289494 0.942089 4 7 0 1.326953 -0.343491 -0.146841 5 1 0 1.002636 -1.149548 -0.667932 6 1 0 2.173864 -0.433862 0.391881 7 8 0 -1.210069 -0.718796 0.203403 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9945789 7.2658760 5.7064295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7547469710 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000214 -0.000072 -0.000474 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028073688 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000883756 -0.000383925 0.000635740 2 8 0.000008838 -0.000136128 0.000022222 3 1 -0.000021287 0.000283444 -0.000007958 4 7 -0.001492687 -0.000310314 -0.000757832 5 1 0.000143316 0.000346753 0.000329728 6 1 0.000460248 0.000015074 -0.000097915 7 8 0.000017817 0.000185097 -0.000123985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492687 RMS 0.000480692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027222 RMS 0.000307291 Search for a saddle point. Step number 15 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 14 15 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77141 R2 0.00199 0.34979 R3 0.09402 0.00533 1.17827 R4 0.02392 0.00183 -0.03146 0.31684 R5 0.00417 -0.00003 0.08772 0.01033 0.37282 R6 -0.00850 -0.00263 0.02714 -0.00247 -0.00086 A1 -0.02156 -0.00245 -0.01968 -0.00947 -0.00883 A2 0.03243 0.00144 -0.02896 0.00977 0.01221 A3 -0.01070 0.00088 0.04966 -0.00105 -0.00410 A4 0.06679 0.00547 0.15977 0.03628 0.03080 A5 -0.00485 -0.00047 -0.09035 -0.01001 -0.00193 A6 0.02040 0.00378 -0.00789 0.00662 0.00575 A7 -0.01470 -0.00347 0.11549 0.00243 0.00062 D1 -0.00211 -0.00044 0.00627 0.01361 0.00030 D2 0.01260 -0.00134 -0.03398 0.02295 0.00387 D3 -0.01484 -0.00034 0.09925 -0.01348 0.00324 D4 -0.01207 0.00037 0.02189 -0.00607 -0.00547 D5 0.00067 -0.00135 0.06111 -0.00421 0.00665 D6 0.00344 -0.00063 -0.01625 0.00320 -0.00206 R6 A1 A2 A3 A4 R6 0.38407 A1 0.00468 0.12808 A2 -0.00003 -0.08811 0.16863 A3 -0.00422 -0.03971 -0.07990 0.11915 A4 0.00470 -0.02336 0.06031 -0.03751 0.25876 A5 -0.00292 0.00573 -0.01110 0.00581 -0.00448 A6 -0.01252 -0.01069 0.02007 -0.00817 0.00554 A7 0.01676 0.00482 -0.01085 0.00385 0.00340 D1 -0.00112 -0.01224 0.01666 -0.00315 0.06758 D2 0.00005 -0.01563 0.02036 -0.00541 0.10998 D3 0.00547 0.00518 -0.00938 0.00442 -0.02540 D4 -0.00083 0.00381 -0.00150 -0.00139 -0.02936 D5 0.00748 -0.00111 -0.00443 0.00411 0.01598 D6 0.00118 -0.00248 0.00345 -0.00170 0.01202 A5 A6 A7 D1 D2 A5 0.11498 A6 -0.04343 0.13201 A7 -0.06909 -0.08335 0.14769 D1 -0.00376 0.00358 -0.00150 0.00101 D2 -0.00525 0.01390 -0.00773 -0.02034 -0.00176 D3 -0.00974 -0.02029 0.03209 0.00691 -0.01736 D4 -0.00150 -0.01767 0.01564 0.00921 -0.01411 D5 -0.01082 -0.00929 0.02441 -0.01332 0.00166 D6 -0.00257 -0.00666 0.00796 -0.01102 0.00491 D3 D4 D5 D6 D3 0.03584 D4 0.01849 0.02154 D5 0.01171 -0.00434 0.02650 D6 -0.00564 -0.00129 0.01046 0.01481 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08049 0.01196 0.02448 0.04782 0.14122 Eigenvalues --- 0.16155 0.19914 0.21445 0.29431 0.34174 Eigenvalues --- 0.35087 0.38477 0.40528 0.77082 1.27128 Eigenvectors required to have negative eigenvalues: D2 D1 A4 R3 D5 1 -0.70929 -0.54901 0.39752 -0.07560 -0.07485 D6 D4 D3 A3 A5 1 -0.07460 0.07353 0.07327 0.06154 -0.04542 RFO step: Lambda0=8.127058584D-08 Lambda=-6.27022579D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217162 RMS(Int)= 0.00001030 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41611 -0.00010 0.00000 -0.00010 -0.00010 2.41601 R2 2.06690 -0.00002 0.00000 0.00001 0.00001 2.06691 R3 2.49997 0.00103 0.00000 0.00058 0.00058 2.50055 R4 2.92012 -0.00018 0.00000 -0.00000 -0.00000 2.92012 R5 1.91455 -0.00004 0.00000 -0.00042 -0.00042 1.91413 R6 1.90445 0.00013 0.00000 -0.00001 -0.00001 1.90445 A1 2.06874 0.00004 0.00000 -0.00021 -0.00021 2.06853 A2 2.17960 -0.00003 0.00000 0.00098 0.00098 2.18058 A3 2.02340 -0.00003 0.00000 -0.00125 -0.00125 2.02215 A4 1.61022 -0.00031 0.00000 -0.00157 -0.00157 1.60865 A5 2.03416 -0.00008 0.00000 0.00192 0.00191 2.03607 A6 2.08933 -0.00037 0.00000 -0.00061 -0.00063 2.08870 A7 2.06304 0.00051 0.00000 0.00304 0.00303 2.06607 D1 -2.12365 -0.00018 0.00000 -0.00397 -0.00397 -2.12763 D2 1.18691 -0.00008 0.00000 -0.00027 -0.00027 1.18664 D3 -0.36575 0.00020 0.00000 0.00280 0.00280 -0.36295 D4 -3.04137 -0.00006 0.00000 -0.00786 -0.00787 -3.04924 D5 2.94088 0.00030 0.00000 0.00633 0.00633 2.94721 D6 0.26526 0.00004 0.00000 -0.00433 -0.00434 0.26093 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.005348 0.001800 NO RMS Displacement 0.002170 0.001200 NO Predicted change in Energy=-3.094526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053503 -0.028054 0.113803 2 8 0 0.037924 0.033704 1.390714 3 1 0 1.020851 -0.053521 -0.396009 4 7 0 -1.005647 0.121774 -0.665107 5 1 0 -1.910682 -0.026188 -0.234972 6 1 0 -0.918436 -0.021534 -1.658835 7 8 0 -0.779913 -1.272619 1.502468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278498 0.000000 3 H 1.093764 2.041111 0.000000 4 N 1.323234 2.307205 2.051789 0.000000 5 H 1.994912 2.538407 2.936081 1.012915 0.000000 6 H 2.021622 3.196471 2.314430 1.007790 1.735501 7 O 2.042527 1.545259 2.886722 2.587212 2.418869 6 7 6 H 0.000000 7 O 3.402681 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405185 0.532044 0.221073 2 8 0 -0.744602 0.656819 -0.323886 3 1 0 0.727478 1.290809 0.939906 4 7 0 1.326843 -0.343540 -0.146142 5 1 0 1.005582 -1.148944 -0.669700 6 1 0 2.176153 -0.428263 0.389708 7 8 0 -1.208926 -0.719455 0.203466 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9917945 7.2687579 5.7072023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7584242472 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000091 -0.000052 -0.000382 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028077748 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674580 -0.000043165 0.000352113 2 8 -0.000107933 -0.000235579 0.000043868 3 1 -0.000003401 0.000096129 0.000025740 4 7 -0.000963392 -0.000093367 -0.000637873 5 1 0.000064863 0.000180046 0.000276502 6 1 0.000268554 -0.000046954 -0.000025806 7 8 0.000066730 0.000142890 -0.000034543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963392 RMS 0.000324972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736789 RMS 0.000206190 Search for a saddle point. Step number 16 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 14 15 16 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77072 R2 0.00189 0.34978 R3 0.09797 0.00591 1.14424 R4 0.02393 0.00183 -0.03195 0.31816 R5 0.00433 -0.00010 0.09045 0.00919 0.37353 R6 -0.00796 -0.00258 0.02452 -0.00287 -0.00037 A1 -0.02130 -0.00242 -0.02099 -0.00932 -0.00884 A2 0.03252 0.00158 -0.03513 0.01221 0.01122 A3 -0.01111 0.00066 0.05964 -0.00430 -0.00301 A4 0.06536 0.00509 0.17877 0.03276 0.03184 A5 -0.00491 -0.00021 -0.10092 -0.00558 -0.00365 A6 0.01840 0.00353 0.00395 0.00652 0.00481 A7 -0.01363 -0.00310 0.09881 0.00217 0.00241 D1 -0.00523 -0.00106 0.03747 0.00722 0.00212 D2 0.01166 -0.00136 -0.03025 0.02451 0.00401 D3 -0.01474 -0.00008 0.08822 -0.01285 0.00458 D4 -0.00932 -0.00028 0.04733 -0.01377 -0.00261 D5 0.00296 -0.00051 0.02337 0.00412 0.00633 D6 0.00839 -0.00070 -0.01752 0.00321 -0.00086 R6 A1 A2 A3 A4 R6 0.38392 A1 0.00444 0.12801 A2 -0.00086 -0.08821 0.17071 A3 -0.00291 -0.03947 -0.08216 0.12141 A4 0.00688 -0.02275 0.05870 -0.03680 0.25636 A5 -0.00436 0.00562 -0.00726 0.00149 -0.00772 A6 -0.01152 -0.00983 0.02204 -0.01177 -0.00130 A7 0.01617 0.00382 -0.01479 0.01005 0.01356 D1 0.00234 -0.01102 0.01240 -0.00000 0.06572 D2 0.00010 -0.01540 0.02096 -0.00652 0.10899 D3 0.00460 0.00491 -0.01075 0.00659 -0.02059 D4 0.00036 0.00411 -0.00579 0.00297 -0.02675 D5 0.00327 -0.00236 -0.00104 0.00214 0.02162 D6 -0.00098 -0.00316 0.00392 -0.00148 0.01546 A5 A6 A7 D1 D2 A5 0.12222 A6 -0.04014 0.12685 A7 -0.07561 -0.07796 0.14201 D1 -0.01180 -0.00726 0.01542 0.00335 D2 -0.00399 0.01309 -0.00751 -0.02349 -0.00210 D3 -0.01153 -0.01710 0.02779 0.01441 -0.01658 D4 -0.01007 -0.02259 0.02655 0.01631 -0.01483 D5 -0.00352 0.00376 0.00377 -0.01119 0.00511 D6 -0.00207 -0.00173 0.00253 -0.00930 0.00686 D3 D4 D5 D6 D3 0.03311 D4 0.02228 0.02780 D5 0.00241 -0.00830 0.01844 D6 -0.00842 -0.00278 0.00773 0.01337 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08089 0.01249 0.02070 0.04709 0.14220 Eigenvalues --- 0.16160 0.19693 0.21586 0.29276 0.34187 Eigenvalues --- 0.35084 0.38490 0.40035 0.76566 1.24823 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D4 D5 1 -0.71193 -0.53879 0.40065 0.09692 -0.08911 R3 D3 A3 D6 A5 1 -0.07364 0.07125 0.06430 -0.06344 -0.05056 RFO step: Lambda0=1.826844143D-08 Lambda=-2.04294414D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110808 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41601 0.00001 0.00000 0.00004 0.00004 2.41605 R2 2.06691 -0.00002 0.00000 -0.00003 -0.00003 2.06689 R3 2.50055 0.00074 0.00000 0.00038 0.00038 2.50093 R4 2.92012 -0.00016 0.00000 -0.00036 -0.00036 2.91976 R5 1.91413 0.00003 0.00000 -0.00007 -0.00007 1.91406 R6 1.90445 0.00006 0.00000 -0.00001 -0.00001 1.90443 A1 2.06853 0.00002 0.00000 -0.00011 -0.00011 2.06841 A2 2.18058 -0.00006 0.00000 0.00017 0.00017 2.18075 A3 2.02215 0.00004 0.00000 -0.00030 -0.00030 2.02184 A4 1.60865 -0.00006 0.00000 -0.00041 -0.00041 1.60824 A5 2.03607 -0.00014 0.00000 0.00016 0.00015 2.03623 A6 2.08870 -0.00020 0.00000 -0.00055 -0.00055 2.08815 A7 2.06607 0.00034 0.00000 0.00159 0.00159 2.06766 D1 -2.12763 -0.00002 0.00000 -0.00184 -0.00184 -2.12947 D2 1.18664 -0.00004 0.00000 -0.00008 -0.00008 1.18656 D3 -0.36295 0.00015 0.00000 0.00280 0.00280 -0.36014 D4 -3.04924 0.00007 0.00000 -0.00039 -0.00039 -3.04963 D5 2.94721 0.00013 0.00000 0.00451 0.00451 2.95173 D6 0.26093 0.00004 0.00000 0.00132 0.00132 0.26224 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.003125 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-1.012334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053425 -0.028625 0.113873 2 8 0 0.037982 0.033378 1.390795 3 1 0 1.020765 -0.052390 -0.396008 4 7 0 -1.005858 0.120935 -0.665252 5 1 0 -1.911044 -0.024534 -0.234675 6 1 0 -0.917956 -0.022368 -1.658913 7 8 0 -0.779714 -1.272834 1.502242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278519 0.000000 3 H 1.093750 2.041049 0.000000 4 N 1.323437 2.307509 2.051764 0.000000 5 H 1.995155 2.538545 2.936377 1.012877 0.000000 6 H 2.021483 3.196505 2.313973 1.007782 1.736284 7 O 2.041995 1.545069 2.886964 2.586845 2.419719 6 7 6 H 0.000000 7 O 3.402305 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404848 0.532006 0.221127 2 8 0 -0.744948 0.656652 -0.323889 3 1 0 0.727613 1.291765 0.938677 4 7 0 1.326897 -0.343540 -0.145929 5 1 0 1.006400 -1.147805 -0.671630 6 1 0 2.176103 -0.427400 0.390206 7 8 0 -1.208487 -0.719629 0.203575 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9916067 7.2695941 5.7077966 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7607885437 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.85D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000035 -0.000017 -0.000129 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028079129 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521468 0.000120048 0.000253458 2 8 -0.000120888 -0.000204188 0.000012302 3 1 -0.000001207 -0.000026171 0.000024441 4 7 -0.000653643 -0.000001448 -0.000467079 5 1 0.000042789 0.000064490 0.000182476 6 1 0.000148606 -0.000035252 -0.000017336 7 8 0.000062875 0.000082521 0.000011737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653643 RMS 0.000231717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551018 RMS 0.000147650 Search for a saddle point. Step number 17 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 14 15 16 17 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77093 R2 0.00180 0.34976 R3 0.10056 0.00672 1.11280 R4 0.02339 0.00168 -0.02656 0.31711 R5 0.00516 -0.00012 0.09202 0.00862 0.37425 R6 -0.00761 -0.00252 0.02232 -0.00252 -0.00028 A1 -0.02135 -0.00241 -0.02086 -0.00918 -0.00892 A2 0.03156 0.00164 -0.03870 0.01318 0.01055 A3 -0.00982 0.00049 0.06782 -0.00649 -0.00201 A4 0.06657 0.00485 0.19115 0.03035 0.03342 A5 -0.00641 -0.00023 -0.10207 -0.00523 -0.00473 A6 0.01774 0.00306 0.02361 0.00216 0.00528 A7 -0.01243 -0.00240 0.06851 0.00763 0.00246 D1 -0.00422 -0.00184 0.07698 -0.00090 0.00480 D2 0.01019 -0.00134 -0.02851 0.02536 0.00409 D3 -0.01569 0.00045 0.06249 -0.00978 0.00328 D4 -0.00817 -0.00032 0.05172 -0.01375 -0.00264 D5 -0.00042 0.00080 -0.03878 0.01586 0.00246 D6 0.00710 0.00002 -0.04955 0.01190 -0.00345 R6 A1 A2 A3 A4 R6 0.38375 A1 0.00442 0.12806 A2 -0.00103 -0.08824 0.17208 A3 -0.00238 -0.03940 -0.08414 0.12400 A4 0.00780 -0.02258 0.05622 -0.03391 0.25994 A5 -0.00426 0.00561 -0.00524 -0.00179 -0.01241 A6 -0.00977 -0.00939 0.02044 -0.01118 -0.00237 A7 0.01384 0.00315 -0.01401 0.01150 0.01587 D1 0.00552 -0.01014 0.00593 0.00688 0.07210 D2 0.00063 -0.01531 0.02109 -0.00708 0.10842 D3 0.00346 0.00451 -0.00969 0.00672 -0.02299 D4 0.00034 0.00424 -0.00685 0.00470 -0.02176 D5 -0.00042 -0.00352 0.00645 -0.00499 0.01237 D6 -0.00354 -0.00379 0.00929 -0.00701 0.01359 A5 A6 A7 D1 D2 A5 0.12466 A6 -0.04456 0.11914 A7 -0.07110 -0.06607 0.12384 D1 -0.02382 -0.01239 0.02863 0.01796 D2 -0.00396 0.01100 -0.00550 -0.02654 -0.00279 D3 -0.00781 -0.01207 0.01840 0.01883 -0.01632 D4 -0.01165 -0.01871 0.02335 0.02459 -0.01436 D5 0.01191 0.01167 -0.01637 -0.02407 0.00759 D6 0.00807 0.00504 -0.01143 -0.01831 0.00955 D3 D4 D5 D6 D3 0.02887 D4 0.02061 0.02785 D5 -0.00563 -0.01758 0.02564 D6 -0.01389 -0.01034 0.01369 0.01724 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08123 0.01056 0.02045 0.05695 0.14410 Eigenvalues --- 0.16160 0.19423 0.20979 0.29199 0.34201 Eigenvalues --- 0.35079 0.38484 0.39724 0.76151 1.22888 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D5 D4 1 -0.71658 -0.52637 0.40159 -0.10810 0.09935 D6 R3 D3 A3 A5 1 -0.07747 -0.07031 0.06871 0.06708 -0.05525 RFO step: Lambda0=4.911168763D-10 Lambda=-9.18511739D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107601 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41605 0.00002 0.00000 0.00004 0.00004 2.41609 R2 2.06689 -0.00001 0.00000 -0.00004 -0.00004 2.06685 R3 2.50093 0.00055 0.00000 0.00039 0.00039 2.50133 R4 2.91976 -0.00010 0.00000 -0.00040 -0.00040 2.91936 R5 1.91406 0.00003 0.00000 0.00000 0.00000 1.91406 R6 1.90443 0.00004 0.00000 0.00003 0.00003 1.90447 A1 2.06841 0.00001 0.00000 0.00001 0.00001 2.06842 A2 2.18075 -0.00006 0.00000 -0.00016 -0.00016 2.18059 A3 2.02184 0.00005 0.00000 0.00007 0.00007 2.02191 A4 1.60824 0.00006 0.00000 0.00011 0.00011 1.60835 A5 2.03623 -0.00013 0.00000 -0.00062 -0.00062 2.03560 A6 2.08815 -0.00010 0.00000 -0.00052 -0.00052 2.08763 A7 2.06766 0.00021 0.00000 0.00078 0.00078 2.06844 D1 -2.12947 0.00006 0.00000 -0.00044 -0.00044 -2.12991 D2 1.18656 -0.00003 0.00000 0.00010 0.00010 1.18666 D3 -0.36014 0.00009 0.00000 0.00175 0.00175 -0.35839 D4 -3.04963 0.00008 0.00000 0.00239 0.00239 -3.04724 D5 2.95173 0.00001 0.00000 0.00228 0.00228 2.95401 D6 0.26224 0.00000 0.00000 0.00292 0.00292 0.26516 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.002955 0.001800 NO RMS Displacement 0.001076 0.001200 YES Predicted change in Energy=-4.590097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053448 -0.028600 0.113823 2 8 0 0.037679 0.032971 1.390781 3 1 0 1.020893 -0.051546 -0.395853 4 7 0 -1.005949 0.121136 -0.665466 5 1 0 -1.910938 -0.023192 -0.234090 6 1 0 -0.917904 -0.023932 -1.658877 7 8 0 -0.779629 -1.273276 1.501744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278538 0.000000 3 H 1.093730 2.041056 0.000000 4 N 1.323645 2.307614 2.051975 0.000000 5 H 1.994966 2.537808 2.936427 1.012877 0.000000 6 H 2.021389 3.196371 2.314071 1.007800 1.736702 7 O 2.041950 1.544858 2.887105 2.586968 2.419854 6 7 6 H 0.000000 7 O 3.401397 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404812 0.532099 0.221157 2 8 0 -0.745012 0.656450 -0.323912 3 1 0 0.727620 1.292255 0.938236 4 7 0 1.327067 -0.343508 -0.145989 5 1 0 1.006237 -1.146817 -0.672945 6 1 0 2.175267 -0.428342 0.391618 7 8 0 -1.208422 -0.719592 0.203671 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9923220 7.2691301 5.7080045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7606236879 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000006 0.000004 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028079732 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363273 0.000168082 0.000186607 2 8 -0.000090225 -0.000125583 -0.000010707 3 1 -0.000001373 -0.000085326 0.000013991 4 7 -0.000397451 0.000011714 -0.000299616 5 1 0.000012041 -0.000001273 0.000101191 6 1 0.000071025 -0.000000695 -0.000011536 7 8 0.000042710 0.000033080 0.000020070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397451 RMS 0.000153267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376482 RMS 0.000099320 Search for a saddle point. Step number 18 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 14 15 16 17 18 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77091 R2 0.00178 0.34974 R3 0.10024 0.00769 1.08661 R4 0.02397 0.00137 -0.01172 0.31241 R5 0.00551 -0.00001 0.08850 0.01021 0.37430 R6 -0.00752 -0.00245 0.01978 -0.00152 -0.00064 A1 -0.02136 -0.00240 -0.02039 -0.00907 -0.00899 A2 0.03126 0.00149 -0.03429 0.01065 0.01108 A3 -0.00925 0.00056 0.06720 -0.00444 -0.00222 A4 0.06694 0.00507 0.18727 0.03421 0.03376 A5 -0.00570 -0.00077 -0.07872 -0.01234 -0.00263 A6 0.01902 0.00244 0.05560 -0.00410 0.00813 A7 -0.01345 -0.00155 0.02613 0.01814 -0.00167 D1 -0.00298 -0.00214 0.10449 -0.00140 0.00661 D2 0.00980 -0.00139 -0.02563 0.02399 0.00487 D3 -0.01391 0.00036 0.06142 -0.00941 0.00191 D4 -0.00868 0.00023 0.02204 -0.00821 -0.00513 D5 -0.00021 0.00094 -0.06313 0.01522 0.00013 D6 0.00503 0.00081 -0.10251 0.01642 -0.00691 R6 A1 A2 A3 A4 R6 0.38352 A1 0.00441 0.12808 A2 -0.00043 -0.08825 0.17097 A3 -0.00281 -0.03931 -0.08341 0.12365 A4 0.00700 -0.02277 0.05688 -0.03386 0.26260 A5 -0.00248 0.00583 -0.00899 0.00129 -0.00839 A6 -0.00783 -0.00888 0.01570 -0.00649 0.00434 A7 0.01097 0.00251 -0.00737 0.00558 0.00784 D1 0.00647 -0.00935 0.00336 0.01031 0.07651 D2 0.00119 -0.01542 0.02004 -0.00603 0.10907 D3 0.00343 0.00435 -0.00924 0.00711 -0.02357 D4 -0.00150 0.00372 -0.00291 0.00131 -0.02775 D5 -0.00077 -0.00454 0.00830 -0.00685 0.00806 D6 -0.00570 -0.00517 0.01463 -0.01265 0.00388 A5 A6 A7 D1 D2 A5 0.11441 A6 -0.05397 0.11435 A7 -0.05546 -0.05407 0.10137 D1 -0.02479 -0.00602 0.02550 0.03240 D2 -0.00644 0.00816 -0.00115 -0.02738 -0.00424 D3 -0.00553 -0.00762 0.01313 0.02378 -0.01579 D4 -0.00256 -0.01243 0.01069 0.02153 -0.01239 D5 0.01253 0.00700 -0.01413 -0.03392 0.00747 D6 0.01550 0.00220 -0.01657 -0.03616 0.01087 D3 D4 D5 D6 D3 0.02984 D4 0.01780 0.02136 D5 -0.00894 -0.01530 0.03166 D6 -0.02098 -0.01174 0.02531 0.03455 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08138 0.01124 0.02091 0.07016 0.14468 Eigenvalues --- 0.16157 0.17572 0.20029 0.29140 0.34172 Eigenvalues --- 0.35062 0.38459 0.39646 0.75868 1.21037 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D5 D4 1 -0.72224 -0.51132 0.40101 -0.12152 0.10155 D6 D3 A3 R3 A5 1 -0.09512 0.07516 0.07174 -0.06450 -0.06215 RFO step: Lambda0=3.519148029D-10 Lambda=-3.67621811D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067906 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41609 0.00001 0.00000 -0.00001 -0.00001 2.41608 R2 2.06685 -0.00001 0.00000 -0.00003 -0.00003 2.06682 R3 2.50133 0.00038 0.00000 0.00035 0.00035 2.50168 R4 2.91936 -0.00005 0.00000 -0.00025 -0.00025 2.91911 R5 1.91406 0.00003 0.00000 0.00007 0.00007 1.91413 R6 1.90447 0.00002 0.00000 0.00004 0.00004 1.90450 A1 2.06842 0.00001 0.00000 0.00009 0.00009 2.06851 A2 2.18059 -0.00004 0.00000 -0.00023 -0.00023 2.18036 A3 2.02191 0.00004 0.00000 0.00018 0.00018 2.02209 A4 1.60835 0.00007 0.00000 0.00019 0.00019 1.60854 A5 2.03560 -0.00009 0.00000 -0.00077 -0.00077 2.03483 A6 2.08763 -0.00003 0.00000 -0.00046 -0.00046 2.08717 A7 2.06844 0.00010 0.00000 0.00024 0.00024 2.06868 D1 -2.12991 0.00007 0.00000 0.00035 0.00035 -2.12956 D2 1.18666 -0.00002 0.00000 0.00008 0.00008 1.18674 D3 -0.35839 0.00004 0.00000 0.00009 0.00009 -0.35831 D4 -3.04724 0.00005 0.00000 0.00233 0.00233 -3.04490 D5 2.95401 -0.00004 0.00000 -0.00017 -0.00017 2.95384 D6 0.26516 -0.00004 0.00000 0.00208 0.00208 0.26724 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001956 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-1.836328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053517 -0.028325 0.113762 2 8 0 0.037427 0.032751 1.390735 3 1 0 1.021032 -0.051319 -0.395748 4 7 0 -1.006013 0.121754 -0.665598 5 1 0 -1.910698 -0.022850 -0.233588 6 1 0 -0.917954 -0.024967 -1.658784 7 8 0 -0.779711 -1.273482 1.501283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278533 0.000000 3 H 1.093717 2.041095 0.000000 4 N 1.323831 2.307638 2.052240 0.000000 5 H 1.994698 2.537066 2.936349 1.012915 0.000000 6 H 2.021308 3.196192 2.314222 1.007819 1.736873 7 O 2.042032 1.544726 2.887054 2.587135 2.419294 6 7 6 H 0.000000 7 O 3.400576 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404856 0.532242 0.221151 2 8 0 -0.744991 0.656326 -0.323921 3 1 0 0.727501 1.292334 0.938351 4 7 0 1.327214 -0.343457 -0.146184 5 1 0 1.005595 -1.146506 -0.673128 6 1 0 2.174483 -0.429348 0.392757 7 8 0 -1.208411 -0.719542 0.203721 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9920983 7.2688241 5.7081224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7599173868 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000003 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028079970 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225955 0.000145107 0.000123754 2 8 -0.000053400 -0.000061706 -0.000008384 3 1 -0.000001713 -0.000082711 0.000006687 4 7 -0.000227963 -0.000024423 -0.000166877 5 1 0.000003751 -0.000006412 0.000043474 6 1 0.000027524 0.000024165 -0.000011775 7 8 0.000025845 0.000005981 0.000013121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227963 RMS 0.000094051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236386 RMS 0.000061730 Search for a saddle point. Step number 19 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.77032 R2 0.00177 0.34972 R3 0.09905 0.00882 1.05436 R4 0.02495 0.00104 0.01114 0.30825 R5 0.00541 0.00018 0.07930 0.01253 0.37356 R6 -0.00750 -0.00238 0.01661 -0.00030 -0.00121 A1 -0.02124 -0.00238 -0.02062 -0.00872 -0.00920 A2 0.03170 0.00118 -0.01862 0.00690 0.01276 A3 -0.00978 0.00086 0.05280 -0.00056 -0.00383 A4 0.06617 0.00560 0.16417 0.04057 0.03190 A5 -0.00438 -0.00146 -0.03417 -0.01926 0.00137 A6 0.01907 0.00209 0.08803 -0.00588 0.01046 A7 -0.01440 -0.00072 -0.03042 0.02581 -0.00648 D1 -0.00449 -0.00167 0.09311 0.00676 0.00419 D2 0.00959 -0.00148 -0.01995 0.02289 0.00600 D3 -0.01413 0.00055 0.05776 -0.00608 0.00131 D4 -0.00936 0.00069 -0.01776 -0.00509 -0.00782 D5 0.00089 0.00057 -0.04915 0.00941 0.00303 D6 0.00566 0.00071 -0.12467 0.01041 -0.00609 R6 A1 A2 A3 A4 R6 0.38329 A1 0.00435 0.12803 A2 0.00061 -0.08798 0.16793 A3 -0.00381 -0.03949 -0.08035 0.12052 A4 0.00541 -0.02331 0.06118 -0.03810 0.25790 A5 -0.00016 0.00670 -0.01542 0.00778 0.00167 A6 -0.00643 -0.00799 0.01253 -0.00327 0.00997 A7 0.00800 0.00121 0.00039 -0.00228 -0.00428 D1 0.00528 -0.00932 0.00835 0.00528 0.06940 D2 0.00174 -0.01541 0.01859 -0.00463 0.11131 D3 0.00260 0.00446 -0.00697 0.00488 -0.02676 D4 -0.00341 0.00287 0.00126 -0.00277 -0.03529 D5 0.00015 -0.00443 0.00420 -0.00268 0.01409 D6 -0.00586 -0.00602 0.01243 -0.01033 0.00556 A5 A6 A7 D1 D2 A5 0.10225 A6 -0.05757 0.11588 A7 -0.04203 -0.05097 0.08681 D1 -0.01162 0.00294 0.00861 0.02754 D2 -0.00915 0.00654 0.00251 -0.02515 -0.00453 D3 0.00071 -0.00286 0.00470 0.02147 -0.01523 D4 0.00434 -0.01218 0.00354 0.01095 -0.01117 D5 0.00315 0.00150 -0.00244 -0.02903 0.00544 D6 0.00678 -0.00781 -0.00359 -0.03956 0.00951 D3 D4 D5 D6 D3 0.02913 D4 0.01273 0.01879 D5 -0.00667 -0.00882 0.02702 D6 -0.02307 -0.00277 0.02486 0.04517 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08068 0.01472 0.02102 0.07643 0.12861 Eigenvalues --- 0.15077 0.16203 0.19926 0.29096 0.34157 Eigenvalues --- 0.35046 0.38431 0.39676 0.75379 1.17050 Eigenvectors required to have negative eigenvalues: D2 D1 A4 D5 D6 1 -0.72572 -0.49888 0.40134 -0.13567 -0.12283 D4 D3 A3 A5 R3 1 0.08934 0.07651 0.07384 -0.06207 -0.05828 RFO step: Lambda0=1.326475041D-11 Lambda=-1.36794880D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025679 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41608 0.00000 0.00000 -0.00000 -0.00000 2.41608 R2 2.06682 -0.00000 0.00000 -0.00001 -0.00001 2.06681 R3 2.50168 0.00024 0.00000 0.00016 0.00016 2.50184 R4 2.91911 -0.00002 0.00000 -0.00012 -0.00012 2.91899 R5 1.91413 0.00002 0.00000 0.00003 0.00003 1.91417 R6 1.90450 0.00001 0.00000 0.00002 0.00002 1.90452 A1 2.06851 0.00001 0.00000 0.00007 0.00007 2.06858 A2 2.18036 -0.00002 0.00000 -0.00014 -0.00014 2.18022 A3 2.02209 0.00003 0.00000 0.00015 0.00015 2.02224 A4 1.60854 0.00004 0.00000 0.00019 0.00019 1.60874 A5 2.03483 -0.00004 0.00000 -0.00041 -0.00041 2.03442 A6 2.08717 -0.00000 0.00000 -0.00015 -0.00015 2.08702 A7 2.06868 0.00004 0.00000 0.00020 0.00020 2.06888 D1 -2.12956 0.00006 0.00000 0.00051 0.00051 -2.12906 D2 1.18674 -0.00001 0.00000 -0.00007 -0.00007 1.18667 D3 -0.35831 0.00003 0.00000 0.00009 0.00009 -0.35822 D4 -3.04490 0.00002 0.00000 0.00085 0.00085 -3.04406 D5 2.95384 -0.00004 0.00000 -0.00047 -0.00047 2.95337 D6 0.26724 -0.00005 0.00000 0.00029 0.00029 0.26753 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-6.839015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2785 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3238 -DE/DX = 0.0002 ! ! R4 R(2,7) 1.5447 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0129 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.517 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.9254 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.8572 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.1628 -DE/DX = 0.0 ! ! A5 A(1,4,5) 116.5872 -DE/DX = 0.0 ! ! A6 A(1,4,6) 119.5862 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.5265 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) -122.015 -DE/DX = 0.0001 ! ! D2 D(4,1,2,7) 67.9952 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -20.5294 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -174.4602 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 169.2425 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 15.3118 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053517 -0.028325 0.113762 2 8 0 0.037427 0.032751 1.390735 3 1 0 1.021032 -0.051319 -0.395748 4 7 0 -1.006013 0.121754 -0.665598 5 1 0 -1.910698 -0.022850 -0.233588 6 1 0 -0.917954 -0.024967 -1.658784 7 8 0 -0.779711 -1.273482 1.501283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278533 0.000000 3 H 1.093717 2.041095 0.000000 4 N 1.323831 2.307638 2.052240 0.000000 5 H 1.994698 2.537066 2.936349 1.012915 0.000000 6 H 2.021308 3.196192 2.314222 1.007819 1.736873 7 O 2.042032 1.544726 2.887054 2.587135 2.419294 6 7 6 H 0.000000 7 O 3.400576 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404856 0.532242 0.221151 2 8 0 -0.744991 0.656326 -0.323921 3 1 0 0.727501 1.292334 0.938351 4 7 0 1.327214 -0.343457 -0.146184 5 1 0 1.005595 -1.146506 -0.673128 6 1 0 2.174483 -0.429348 0.392757 7 8 0 -1.208411 -0.719542 0.203721 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9920983 7.2688241 5.7081224 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19089 -19.10166 -14.39736 -10.34231 -1.12937 Alpha occ. eigenvalues -- -0.98171 -0.83331 -0.68260 -0.61588 -0.54803 Alpha occ. eigenvalues -- -0.48518 -0.46511 -0.37605 -0.36030 -0.23836 Alpha occ. eigenvalues -- -0.22069 Alpha virt. eigenvalues -- -0.08251 -0.02266 0.00911 0.01441 0.04323 Alpha virt. eigenvalues -- 0.05508 0.07924 0.08645 0.11854 0.13078 Alpha virt. eigenvalues -- 0.14896 0.16966 0.19334 0.20484 0.22271 Alpha virt. eigenvalues -- 0.24678 0.25594 0.26228 0.27712 0.28806 Alpha virt. eigenvalues -- 0.31343 0.36339 0.38543 0.44752 0.46678 Alpha virt. eigenvalues -- 0.49778 0.54527 0.58811 0.61368 0.66496 Alpha virt. eigenvalues -- 0.70173 0.72154 0.74605 0.77882 0.83381 Alpha virt. eigenvalues -- 0.89032 0.99203 0.99668 1.04186 1.07227 Alpha virt. eigenvalues -- 1.09420 1.12866 1.14699 1.15700 1.18392 Alpha virt. eigenvalues -- 1.28070 1.34235 1.34434 1.41476 1.46898 Alpha virt. eigenvalues -- 1.51089 1.51959 1.57748 1.60887 1.65945 Alpha virt. eigenvalues -- 1.68984 1.71521 1.74360 1.79073 1.89393 Alpha virt. eigenvalues -- 2.00243 2.02968 2.08369 2.12317 2.14462 Alpha virt. eigenvalues -- 2.26973 2.39353 2.44186 2.54912 2.62235 Alpha virt. eigenvalues -- 2.67201 2.74793 2.77008 2.83428 3.03019 Alpha virt. eigenvalues -- 3.24489 3.28032 3.33790 3.38439 3.47005 Alpha virt. eigenvalues -- 3.63694 3.85317 3.88543 4.72653 4.82069 Alpha virt. eigenvalues -- 4.83743 4.89135 4.89661 4.94182 5.02208 Alpha virt. eigenvalues -- 5.04226 5.14710 5.29089 5.33941 5.41374 Alpha virt. eigenvalues -- 5.87982 6.72502 6.78098 6.84280 6.94803 Alpha virt. eigenvalues -- 6.98817 6.99787 7.12585 7.14871 7.27904 Alpha virt. eigenvalues -- 7.37581 23.96742 35.55470 49.90221 49.93388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.490530 0.311660 0.429034 0.455077 -0.017896 -0.015741 2 O 0.311660 7.986144 -0.041874 -0.030265 0.002162 0.005359 3 H 0.429034 -0.041874 0.561536 -0.084559 0.006685 -0.000381 4 N 0.455077 -0.030265 -0.084559 6.284727 0.350727 0.354046 5 H -0.017896 0.002162 0.006685 0.350727 0.385337 -0.017453 6 H -0.015741 0.005359 -0.000381 0.354046 -0.017453 0.437209 7 O 0.053135 -0.030435 0.006062 -0.059821 0.015777 -0.003263 7 1 C 0.053135 2 O -0.030435 3 H 0.006062 4 N -0.059821 5 H 0.015777 6 H -0.003263 7 O 8.478444 Mulliken charges: 1 1 C 0.294200 2 O -0.202751 3 H 0.123496 4 N -0.269932 5 H 0.274661 6 H 0.240224 7 O -0.459898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.417696 2 O -0.202751 4 N 0.244953 7 O -0.459898 Electronic spatial extent (au): = 236.6505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1111 Y= 0.6949 Z= 0.5601 Tot= 6.1760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8765 YY= -21.8771 ZZ= -23.3521 XY= -2.5890 XZ= 1.8573 YZ= 2.4197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1746 YY= 0.8248 ZZ= -0.6502 XY= -2.5890 XZ= 1.8573 YZ= 2.4197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6957 YYY= -0.6050 ZZZ= -0.8845 XYY= 4.4674 XXY= -2.0836 XXZ= 2.8721 XZZ= 1.6953 YZZ= 0.2929 YYZ= -0.1572 XYZ= 1.2986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.4626 YYYY= -72.0007 ZZZZ= -36.0704 XXXY= -12.3320 XXXZ= 11.6232 YYYX= -2.7169 YYYZ= 3.0261 ZZZX= 2.3115 ZZZY= 2.3527 XXYY= -40.2677 XXZZ= -35.4941 YYZZ= -16.7982 XXYZ= 0.2977 YYXZ= -1.3424 ZZXY= -1.5877 N-N= 1.207599173868D+02 E-N=-8.181063056948D+02 KE= 2.442183438088D+02 B after Tr= -0.046819 -0.076178 -0.090757 Rot= 0.998792 0.015652 0.009470 0.045615 Ang= 5.63 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,1,B2,2,A1 N,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.27853349 B2=1.09371669 B3=1.32383139 B4=1.0129152 B5=1.00781904 B6=2.04203213 A1=118.51704652 A2=124.92537923 A3=116.58723961 A4=119.586154 A5=49.10636889 D1=-169.98977957 D2=-20.52943355 D3=-174.46016843 D4=122.01502348 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FTS\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-Ja n-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=C onnectivity freq\\CH3O2N TS9-11\\0,1\C,0.0535165567,-0.0283252731,0.11 37621098\O,0.0374268369,0.0327512193,1.3907345698\H,1.0210322654,-0.05 13194928,-0.3957482577\N,-1.0060132695,0.1217541667,-0.6655980454\H,-1 .9106975668,-0.0228504433,-0.2335875811\H,-0.9179542413,-0.0249673586, -1.6587836328\O,-0.7797106798,-1.2734815792,1.5012826848\\Version=ES64 L-G16RevC.01\State=1-A\HF=-245.02808\RMSD=7.162e-09\RMSF=9.405e-05\Dip ole=0.0030772,0.8576415,-2.2734145\Quadrupole=2.1342702,-3.1099499,0.9 756798,-0.213363,0.5442144,1.1091509\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 13 minutes 34.7 seconds. Elapsed time: 0 days 0 hours 13 minutes 33.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 06:25:57 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" ------------- CH3O2N TS9-11 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0535165567,-0.0283252731,0.1137621098 O,0,0.0374268369,0.0327512193,1.3907345698 H,0,1.0210322654,-0.0513194928,-0.3957482577 N,0,-1.0060132695,0.1217541667,-0.6655980454 H,0,-1.9106975668,-0.0228504433,-0.2335875811 H,0,-0.9179542413,-0.0249673586,-1.6587836328 O,0,-0.7797106798,-1.2734815792,1.5012826848 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2785 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0937 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3238 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5447 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0129 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0078 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.517 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.9254 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.8572 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.1628 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 116.5872 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 119.5862 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 118.5265 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) -122.015 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 67.9952 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -20.5294 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -174.4602 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 169.2425 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 15.3118 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053517 -0.028325 0.113762 2 8 0 0.037427 0.032751 1.390735 3 1 0 1.021032 -0.051319 -0.395748 4 7 0 -1.006013 0.121754 -0.665598 5 1 0 -1.910698 -0.022850 -0.233588 6 1 0 -0.917954 -0.024967 -1.658784 7 8 0 -0.779711 -1.273482 1.501283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.278533 0.000000 3 H 1.093717 2.041095 0.000000 4 N 1.323831 2.307638 2.052240 0.000000 5 H 1.994698 2.537066 2.936349 1.012915 0.000000 6 H 2.021308 3.196192 2.314222 1.007819 1.736873 7 O 2.042032 1.544726 2.887054 2.587135 2.419294 6 7 6 H 0.000000 7 O 3.400576 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404856 0.532242 0.221151 2 8 0 -0.744991 0.656326 -0.323921 3 1 0 0.727501 1.292334 0.938351 4 7 0 1.327214 -0.343457 -0.146184 5 1 0 1.005595 -1.146506 -0.673128 6 1 0 2.174483 -0.429348 0.392757 7 8 0 -1.208411 -0.719542 0.203721 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9920983 7.2688241 5.7081224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7599173868 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 7.86D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635205/Gau-193519.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.028079970 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.14099042D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=33246312. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 5.74D+01 5.04D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 2.00D+01 1.29D+00. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 5.47D-01 1.51D-01. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 3.94D-03 9.91D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.02D-05 6.15D-04. 19 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 2.11D-08 2.77D-05. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 3.02D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 4.28D-14 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 134 with 24 vectors. Isotropic polarizability for W= 0.000000 34.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19089 -19.10166 -14.39736 -10.34231 -1.12937 Alpha occ. eigenvalues -- -0.98171 -0.83331 -0.68260 -0.61588 -0.54803 Alpha occ. eigenvalues -- -0.48518 -0.46511 -0.37605 -0.36030 -0.23836 Alpha occ. eigenvalues -- -0.22069 Alpha virt. eigenvalues -- -0.08251 -0.02266 0.00911 0.01441 0.04323 Alpha virt. eigenvalues -- 0.05508 0.07924 0.08645 0.11854 0.13078 Alpha virt. eigenvalues -- 0.14896 0.16966 0.19334 0.20484 0.22271 Alpha virt. eigenvalues -- 0.24678 0.25594 0.26228 0.27712 0.28806 Alpha virt. eigenvalues -- 0.31343 0.36339 0.38543 0.44752 0.46678 Alpha virt. eigenvalues -- 0.49778 0.54527 0.58811 0.61368 0.66496 Alpha virt. eigenvalues -- 0.70173 0.72154 0.74605 0.77882 0.83381 Alpha virt. eigenvalues -- 0.89032 0.99203 0.99668 1.04186 1.07227 Alpha virt. eigenvalues -- 1.09420 1.12866 1.14699 1.15700 1.18392 Alpha virt. eigenvalues -- 1.28070 1.34235 1.34434 1.41476 1.46898 Alpha virt. eigenvalues -- 1.51089 1.51959 1.57748 1.60887 1.65945 Alpha virt. eigenvalues -- 1.68984 1.71521 1.74360 1.79073 1.89393 Alpha virt. eigenvalues -- 2.00243 2.02968 2.08369 2.12317 2.14462 Alpha virt. eigenvalues -- 2.26973 2.39353 2.44186 2.54912 2.62235 Alpha virt. eigenvalues -- 2.67201 2.74793 2.77008 2.83428 3.03019 Alpha virt. eigenvalues -- 3.24489 3.28032 3.33790 3.38439 3.47005 Alpha virt. eigenvalues -- 3.63694 3.85317 3.88543 4.72653 4.82069 Alpha virt. eigenvalues -- 4.83743 4.89135 4.89661 4.94182 5.02208 Alpha virt. eigenvalues -- 5.04226 5.14710 5.29089 5.33941 5.41374 Alpha virt. eigenvalues -- 5.87982 6.72502 6.78098 6.84280 6.94803 Alpha virt. eigenvalues -- 6.98817 6.99787 7.12585 7.14871 7.27904 Alpha virt. eigenvalues -- 7.37581 23.96742 35.55470 49.90221 49.93388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.490531 0.311660 0.429034 0.455077 -0.017896 -0.015741 2 O 0.311660 7.986145 -0.041874 -0.030265 0.002162 0.005359 3 H 0.429034 -0.041874 0.561536 -0.084559 0.006685 -0.000381 4 N 0.455077 -0.030265 -0.084559 6.284727 0.350727 0.354046 5 H -0.017896 0.002162 0.006685 0.350727 0.385337 -0.017453 6 H -0.015741 0.005359 -0.000381 0.354046 -0.017453 0.437209 7 O 0.053135 -0.030435 0.006062 -0.059821 0.015777 -0.003263 7 1 C 0.053135 2 O -0.030435 3 H 0.006062 4 N -0.059821 5 H 0.015777 6 H -0.003263 7 O 8.478443 Mulliken charges: 1 1 C 0.294200 2 O -0.202751 3 H 0.123496 4 N -0.269932 5 H 0.274661 6 H 0.240224 7 O -0.459897 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.417696 2 O -0.202751 4 N 0.244953 7 O -0.459897 APT charges: 1 1 C 1.089101 2 O -0.518225 3 H 0.038042 4 N -0.676887 5 H 0.250425 6 H 0.258373 7 O -0.440829 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.127143 2 O -0.518225 4 N -0.168089 7 O -0.440829 Electronic spatial extent (au): = 236.6505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1111 Y= 0.6949 Z= 0.5601 Tot= 6.1760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8765 YY= -21.8771 ZZ= -23.3521 XY= -2.5890 XZ= 1.8573 YZ= 2.4197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1746 YY= 0.8248 ZZ= -0.6502 XY= -2.5890 XZ= 1.8573 YZ= 2.4197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6957 YYY= -0.6050 ZZZ= -0.8845 XYY= 4.4674 XXY= -2.0836 XXZ= 2.8721 XZZ= 1.6953 YZZ= 0.2929 YYZ= -0.1572 XYZ= 1.2986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.4626 YYYY= -72.0007 ZZZZ= -36.0704 XXXY= -12.3320 XXXZ= 11.6232 YYYX= -2.7169 YYYZ= 3.0261 ZZZX= 2.3115 ZZZY= 2.3527 XXYY= -40.2677 XXZZ= -35.4941 YYZZ= -16.7982 XXYZ= 0.2977 YYXZ= -1.3424 ZZXY= -1.5877 N-N= 1.207599173868D+02 E-N=-8.181063116792D+02 KE= 2.442183462134D+02 Exact polarizability: 45.293 3.352 31.795 -0.157 1.536 25.513 Approx polarizability: 68.518 8.138 50.461 -0.922 -0.397 34.956 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.2493 -10.3345 -7.9336 -5.3690 -0.0009 -0.0006 Low frequencies --- -0.0000 317.7703 455.5152 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 32.6095774 6.6011898 11.2562298 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.2493 317.7703 455.5152 Red. masses -- 2.9537 5.7483 1.4521 Frc consts -- 0.4893 0.3420 0.1775 IR Inten -- 75.3830 54.4785 40.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 -0.14 -0.11 0.02 -0.00 -0.04 -0.10 -0.04 2 8 0.01 -0.02 0.18 -0.11 0.17 -0.00 -0.07 0.04 0.04 3 1 0.33 0.48 -0.53 0.02 0.08 -0.12 0.02 -0.07 -0.10 4 7 -0.04 -0.05 0.07 -0.23 -0.16 0.05 0.06 -0.05 0.05 5 1 -0.20 -0.17 0.35 -0.50 -0.33 0.47 0.42 -0.21 0.09 6 1 0.09 0.11 -0.10 -0.21 -0.14 0.02 0.40 0.65 -0.38 7 8 -0.09 -0.10 -0.12 0.44 -0.02 -0.06 0.00 0.06 -0.03 4 5 6 A A A Frequencies -- 547.1854 687.1217 741.0563 Red. masses -- 1.7587 1.7229 4.2318 Frc consts -- 0.3103 0.4793 1.3692 IR Inten -- 118.0756 78.4892 49.1437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.09 -0.02 -0.03 0.13 -0.03 -0.02 0.01 2 8 -0.10 0.03 0.07 0.03 -0.11 -0.00 0.11 0.29 -0.10 3 1 0.00 -0.03 -0.14 -0.04 0.09 0.00 0.02 -0.20 0.20 4 7 0.15 0.01 -0.05 0.02 0.06 -0.10 0.03 0.03 -0.07 5 1 0.20 -0.23 0.29 -0.42 -0.35 0.77 -0.09 -0.41 0.66 6 1 -0.36 -0.26 0.74 0.07 0.12 -0.17 0.00 0.29 0.03 7 8 -0.00 0.04 -0.02 -0.01 0.09 -0.04 -0.12 -0.28 0.10 7 8 9 A A A Frequencies -- 1016.8062 1059.5563 1323.0835 Red. masses -- 1.3940 1.7742 2.8270 Frc consts -- 0.8492 1.1736 2.9158 IR Inten -- 20.3216 1.5028 19.6830 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 -0.12 0.02 0.02 0.03 0.04 0.24 0.20 2 8 -0.03 -0.04 0.02 -0.13 0.05 -0.04 -0.11 -0.02 -0.08 3 1 -0.28 -0.55 0.71 -0.20 0.14 -0.01 0.42 0.07 0.26 4 7 -0.01 -0.02 0.02 0.17 -0.04 0.05 0.03 -0.14 -0.10 5 1 -0.12 -0.09 0.20 -0.46 0.19 0.04 0.66 -0.40 -0.06 6 1 0.03 0.10 -0.02 0.41 -0.55 -0.40 -0.04 -0.00 0.07 7 8 0.00 0.02 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 10 11 12 A A A Frequencies -- 1356.7700 1565.5337 1669.3653 Red. masses -- 1.3402 1.6677 1.9897 Frc consts -- 1.4535 2.4081 3.2669 IR Inten -- 71.7104 72.0719 299.5678 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.01 0.19 -0.05 0.07 0.20 -0.10 0.01 2 8 -0.08 -0.00 -0.05 -0.08 0.02 -0.03 -0.06 0.02 -0.02 3 1 0.87 -0.37 -0.01 -0.35 0.27 -0.05 -0.31 0.15 -0.06 4 7 -0.02 0.07 0.05 -0.00 -0.05 -0.03 -0.12 0.11 0.02 5 1 -0.21 0.14 0.06 -0.36 0.18 -0.17 0.59 -0.28 0.22 6 1 -0.01 0.04 0.03 -0.19 0.63 0.36 -0.01 -0.50 -0.26 7 8 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 13 14 15 A A A Frequencies -- 3083.3384 3546.1371 3682.3903 Red. masses -- 1.0899 1.0475 1.1017 Frc consts -- 6.1047 7.7611 8.8016 IR Inten -- 21.8473 85.0947 87.0481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 1 0.28 0.70 0.65 0.00 0.01 0.01 0.00 0.01 0.01 4 7 -0.00 0.00 0.00 0.02 -0.05 -0.01 -0.06 -0.02 -0.05 5 1 -0.01 -0.01 -0.01 0.25 0.67 0.45 0.15 0.42 0.27 6 1 -0.01 -0.01 -0.01 -0.45 0.04 -0.28 0.72 -0.07 0.45 7 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 100.307433 248.285166 316.170723 X 0.999474 -0.029716 0.012958 Y 0.028370 0.995172 0.093962 Z -0.015688 -0.093545 0.995491 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.86348 0.34885 0.27395 Rotational constants (GHZ): 17.99210 7.26882 5.70812 1 imaginary frequencies ignored. Zero-point vibrational energy 125916.7 (Joules/Mol) 30.09482 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 457.20 655.38 787.28 988.61 1066.21 (Kelvin) 1462.96 1524.47 1903.62 1952.09 2252.45 2401.84 4436.24 5102.10 5298.14 Zero-point correction= 0.047959 (Hartree/Particle) Thermal correction to Energy= 0.051945 Thermal correction to Enthalpy= 0.052889 Thermal correction to Gibbs Free Energy= 0.021872 Sum of electronic and zero-point Energies= -244.980121 Sum of electronic and thermal Energies= -244.976135 Sum of electronic and thermal Enthalpies= -244.975191 Sum of electronic and thermal Free Energies= -245.006208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.596 12.738 65.281 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.580 Vibrational 30.818 6.777 3.455 Vibration 1 0.704 1.640 1.322 Vibration 2 0.814 1.349 0.779 Vibration 3 0.902 1.146 0.550 Q Log10(Q) Ln(Q) Total Bot 0.870312D-10 -10.060325 -23.164755 Total V=0 0.998456D+12 11.999329 27.629476 Vib (Bot) 0.146252D-21 -21.834897 -50.276709 Vib (Bot) 1 0.592353D+00 -0.227420 -0.523653 Vib (Bot) 2 0.374778D+00 -0.426226 -0.981421 Vib (Bot) 3 0.287573D+00 -0.541251 -1.246277 Vib (V=0) 0.167786D+01 0.224757 0.517522 Vib (V=0) 1 0.127517D+01 0.105567 0.243076 Vib (V=0) 2 0.112487D+01 0.051101 0.117665 Vib (V=0) 3 0.107680D+01 0.032135 0.073994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.317650D+05 4.501948 10.366119 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225936 0.000145118 0.000123632 2 8 -0.000053410 -0.000061679 -0.000008326 3 1 -0.000001699 -0.000082714 0.000006696 4 7 -0.000227971 -0.000024430 -0.000166890 5 1 0.000003765 -0.000006408 0.000043468 6 1 0.000027526 0.000024169 -0.000011742 7 8 0.000025854 0.000005945 0.000013162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227971 RMS 0.000094044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236370 RMS 0.000061730 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58789 R2 0.02128 0.33589 R3 0.06709 0.01134 0.51220 R4 0.05286 -0.00184 0.01897 0.16064 R5 -0.00547 -0.00107 0.01523 -0.00302 0.45866 R6 -0.00239 0.00041 0.00522 -0.00226 -0.00156 A1 0.00043 0.00117 -0.02272 -0.00380 -0.00011 A2 0.04795 -0.01110 0.00780 0.00656 -0.00305 A3 -0.04934 0.00997 0.01635 -0.00367 0.00324 A4 0.13166 -0.00214 0.05378 0.00388 -0.01325 A5 -0.00082 0.00279 0.00570 0.00303 0.01679 A6 0.00198 -0.00077 0.01789 -0.00174 -0.01108 A7 -0.00241 -0.00156 -0.01422 -0.00129 -0.00274 D1 -0.00638 -0.00005 0.00486 0.01155 0.00027 D2 0.00558 -0.00135 -0.00670 0.01839 -0.00061 D3 -0.00796 0.00080 0.01435 -0.00309 0.00375 D4 -0.00444 0.00015 -0.00341 -0.00278 -0.00261 D5 -0.00045 0.00025 0.00656 0.00364 0.00318 D6 0.00307 -0.00040 -0.01120 0.00395 -0.00318 R6 A1 A2 A3 A4 R6 0.47350 A1 -0.00155 0.11353 A2 0.00506 -0.08235 0.16690 A3 -0.00336 -0.03179 -0.08338 0.11535 A4 -0.00634 -0.02508 0.05358 -0.03612 0.14276 A5 -0.00806 0.00463 -0.02386 0.01934 0.00088 A6 0.00532 -0.00575 0.01795 -0.01216 -0.00230 A7 0.00476 0.00087 0.00406 -0.00516 0.00070 D1 -0.00022 -0.01769 0.02196 -0.00164 0.08058 D2 -0.00091 -0.01159 0.02351 -0.01455 0.13861 D3 0.00311 0.00315 -0.00224 0.00180 -0.03412 D4 -0.00268 0.00342 0.00128 -0.00174 -0.03267 D5 0.00230 -0.00418 0.00002 0.00181 0.02184 D6 -0.00349 -0.00391 0.00354 -0.00173 0.02329 A5 A6 A7 D1 D2 A5 0.08425 A6 -0.04230 0.09040 A7 -0.03706 -0.04128 0.07034 D1 -0.00378 0.00064 0.00211 0.00007 D2 -0.00660 0.00169 0.00423 -0.01817 0.00209 D3 0.00321 0.00026 0.00035 0.00562 -0.01383 D4 0.00071 -0.00356 0.00021 0.00749 -0.01332 D5 0.00164 0.00081 0.00191 -0.01065 0.00581 D6 -0.00087 -0.00301 0.00177 -0.00879 0.00632 D3 D4 D5 D6 D3 0.02083 D4 0.01191 0.01792 D5 0.00171 -0.00886 0.01831 D6 -0.00721 -0.00285 0.00775 0.01212 ITU= 0 Eigenvalues --- -0.12920 0.01107 0.02058 0.04063 0.10577 Eigenvalues --- 0.11869 0.14328 0.15734 0.18160 0.28242 Eigenvalues --- 0.34209 0.45030 0.47431 0.49432 0.69042 Eigenvectors required to have negative eigenvalues: D2 A4 D1 R1 D6 1 -0.64331 0.56095 -0.47368 -0.10047 -0.08615 D5 R4 D3 D4 R3 1 -0.08485 0.07810 0.07743 0.07613 -0.04540 Angle between quadratic step and forces= 60.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047867 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41608 0.00000 0.00000 -0.00004 -0.00004 2.41604 R2 2.06682 -0.00000 0.00000 -0.00003 -0.00003 2.06680 R3 2.50168 0.00024 0.00000 0.00038 0.00038 2.50206 R4 2.91911 -0.00002 0.00000 -0.00012 -0.00012 2.91899 R5 1.91413 0.00002 0.00000 0.00003 0.00003 1.91416 R6 1.90450 0.00001 0.00000 -0.00000 -0.00000 1.90450 A1 2.06851 0.00001 0.00000 0.00023 0.00023 2.06875 A2 2.18036 -0.00002 0.00000 -0.00021 -0.00021 2.18015 A3 2.02209 0.00003 0.00000 0.00022 0.00022 2.02231 A4 1.60854 0.00004 0.00000 0.00039 0.00039 1.60894 A5 2.03483 -0.00004 0.00000 -0.00030 -0.00030 2.03453 A6 2.08717 -0.00000 0.00000 0.00008 0.00008 2.08725 A7 2.06868 0.00004 0.00000 0.00063 0.00063 2.06931 D1 -2.12956 0.00006 0.00000 0.00152 0.00152 -2.12804 D2 1.18674 -0.00001 0.00000 -0.00029 -0.00029 1.18645 D3 -0.35831 0.00003 0.00000 0.00070 0.00070 -0.35761 D4 -3.04490 0.00002 0.00000 -0.00042 -0.00042 -3.04533 D5 2.95384 -0.00004 0.00000 -0.00107 -0.00107 2.95277 D6 0.26724 -0.00005 0.00000 -0.00219 -0.00219 0.26505 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-2.114659D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2785 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0937 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3238 -DE/DX = 0.0002 ! ! R4 R(2,7) 1.5447 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0129 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.517 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.9254 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.8572 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.1628 -DE/DX = 0.0 ! ! A5 A(1,4,5) 116.5872 -DE/DX = 0.0 ! ! A6 A(1,4,6) 119.5862 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.5265 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) -122.015 -DE/DX = 0.0001 ! ! D2 D(4,1,2,7) 67.9952 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -20.5294 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -174.4602 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 169.2425 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 15.3118 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.242981D+01 0.617596D+01 0.206008D+02 x 0.307677D-02 0.782037D-02 0.260859D-01 y 0.857641D+00 0.217991D+01 0.727138D+01 z -0.227342D+01 -0.577845D+01 -0.192748D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.342006D+02 0.506800D+01 0.563891D+01 aniso 0.186360D+02 0.276156D+01 0.307266D+01 xx 0.309309D+02 0.458349D+01 0.509982D+01 yx 0.196597D+01 0.291327D+00 0.324145D+00 yy 0.300977D+02 0.446002D+01 0.496244D+01 zx 0.235018D-01 0.348261D-02 0.387493D-02 zy -0.842386D+01 -0.124829D+01 -0.138891D+01 zz 0.415731D+02 0.616050D+01 0.685448D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.10141613 -0.02577530 -0.21990730 8 0.07403999 -0.98552460 -2.43701473 1 1.92854516 0.35515128 0.66793279 7 -1.90273381 0.22824845 1.25564397 1 -3.61124109 0.19537326 0.39319129 1 -1.73863906 1.15016914 2.91403563 8 -1.46929035 1.24992680 -3.50569965 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.242981D+01 0.617596D+01 0.206008D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.242981D+01 0.617596D+01 0.206008D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.342006D+02 0.506800D+01 0.563891D+01 aniso 0.186360D+02 0.276156D+01 0.307266D+01 xx 0.309301D+02 0.458336D+01 0.509968D+01 yx -0.184337D+01 -0.273159D+00 -0.303931D+00 yy 0.259626D+02 0.384726D+01 0.428065D+01 zx 0.653806D+00 0.968841D-01 0.107798D+00 zy -0.253733D+01 -0.375993D+00 -0.418349D+00 zz 0.457090D+02 0.677338D+01 0.753640D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-J an-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\CH3O2N TS9-11\\0,1\C,0.0535165567,-0.0283252731,0.1137 621098\O,0.0374268369,0.0327512193,1.3907345698\H,1.0210322654,-0.0513 194928,-0.3957482577\N,-1.0060132695,0.1217541667,-0.6655980454\H,-1.9 106975668,-0.0228504433,-0.2335875811\H,-0.9179542413,-0.0249673586,-1 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004347,-0.00002753,-0.00002417,0.00001174,-0.00002585,-0.00000594,-0.0 0001316\\\@ The archive entry for this job was punched. ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 3 minutes 57.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 06:29:54 2024.