Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385862/Gau-951707.inp" -scrdir="/scratch/webmo-1704971/385862/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 951708. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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//1,2,3,16; 1/18=20,19=15,26=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; 1/18=20,19=15,26=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; ---- O4N2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 Variables: B1 1.5 B2 1.258 B3 1.48 B4 1.258 B5 1.48 A1 120. A2 120. A3 120. A4 120. D1 180. D2 -180. D3 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,5) 1.258 estimate D2E/DX2 ! ! R3 R(1,6) 1.48 estimate D2E/DX2 ! ! R4 R(2,3) 1.258 estimate D2E/DX2 ! ! R5 R(2,4) 1.48 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 180.0 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= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.500000 3 8 0 1.089460 0.000000 2.129000 4 8 0 -1.281718 0.000000 2.240000 5 8 0 -1.089460 0.000000 -0.629000 6 8 0 1.281718 0.000000 -0.740000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.500000 0.000000 3 O 2.391561 1.258000 0.000000 4 O 2.580775 1.480000 2.373774 0.000000 5 O 1.258000 2.391561 3.514862 2.875435 0.000000 6 O 1.480000 2.580775 2.875435 3.930852 2.373774 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.050147 0.748322 0.000000 2 7 0 0.050147 -0.748322 0.000000 3 8 0 1.179225 -1.303071 0.000000 4 8 0 -1.179225 -1.572364 0.000000 5 8 0 -1.179225 1.303071 0.000000 6 8 0 1.179225 1.572364 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7633903 3.3592990 2.1222855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5344327397 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 8.80D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AG) (BU) (AU) (AG) Virtual (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (BG) (BU) (BU) (BU) (AU) (BU) (BU) (AU) (AG) (AG) (AG) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (BU) (AG) (AG) (BG) (AU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -410.164517193 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (BG) (AG) (BU) (BU) (BU) (AU) (BU) (AU) (AG) (AG) (AG) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AU) (BG) (AG) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.28414 -19.28414 -19.24531 -19.24531 -14.64575 Alpha occ. eigenvalues -- -14.64566 -1.27779 -1.22747 -1.04160 -1.03683 Alpha occ. eigenvalues -- -0.90475 -0.69488 -0.63178 -0.60384 -0.60019 Alpha occ. eigenvalues -- -0.55470 -0.52459 -0.44374 -0.39185 -0.37465 Alpha occ. eigenvalues -- -0.37257 -0.37109 -0.35098 Alpha virt. eigenvalues -- -0.23942 -0.15367 -0.12582 -0.01995 0.02053 Alpha virt. eigenvalues -- 0.03228 0.06330 0.07382 0.07436 0.10479 Alpha virt. eigenvalues -- 0.13113 0.13644 0.15391 0.15687 0.16320 Alpha virt. eigenvalues -- 0.19939 0.20753 0.21408 0.21988 0.22588 Alpha virt. eigenvalues -- 0.23025 0.23938 0.27077 0.28443 0.29180 Alpha virt. eigenvalues -- 0.29967 0.31075 0.34035 0.36464 0.39849 Alpha virt. eigenvalues -- 0.44419 0.63738 0.68265 0.69257 0.72919 Alpha virt. eigenvalues -- 0.77107 0.81547 0.82011 0.85641 0.91531 Alpha virt. eigenvalues -- 0.97066 0.98052 0.99315 1.01558 1.01946 Alpha virt. eigenvalues -- 1.02641 1.03070 1.05085 1.05935 1.07985 Alpha virt. eigenvalues -- 1.08381 1.09068 1.13411 1.16148 1.20009 Alpha virt. eigenvalues -- 1.22921 1.33212 1.33431 1.39940 1.42752 Alpha virt. eigenvalues -- 1.44271 1.44316 1.45217 1.51565 1.52286 Alpha virt. eigenvalues -- 1.55019 1.58819 1.59624 1.60410 1.66196 Alpha virt. eigenvalues -- 1.66941 1.74703 1.81942 1.82091 1.85527 Alpha virt. eigenvalues -- 1.86565 1.99248 2.15173 2.21777 2.27764 Alpha virt. eigenvalues -- 2.30761 2.40565 2.45423 2.54333 2.57791 Alpha virt. eigenvalues -- 3.53698 3.66281 3.67441 4.01102 4.15124 Alpha virt. eigenvalues -- 4.45296 4.45879 4.51824 4.68202 4.71057 Alpha virt. eigenvalues -- 4.82168 4.82604 4.86223 4.87144 4.88559 Alpha virt. eigenvalues -- 4.88569 4.88741 4.90331 4.90413 4.94574 Alpha virt. eigenvalues -- 4.99499 5.09747 5.19685 5.28350 5.60013 Alpha virt. eigenvalues -- 5.64533 5.89708 6.00156 6.59990 6.61929 Alpha virt. eigenvalues -- 6.64023 6.64063 6.66619 6.67044 6.67437 Alpha virt. eigenvalues -- 6.71800 6.75930 6.80416 6.82647 6.82879 Alpha virt. eigenvalues -- 6.83979 6.89013 6.95023 7.07619 7.09897 Alpha virt. eigenvalues -- 7.14673 7.22894 7.25242 35.22763 35.24917 Alpha virt. eigenvalues -- 49.76470 49.78976 49.79637 49.85484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.767542 -0.457001 -0.087471 -0.071126 0.417100 0.376033 2 N -0.457001 6.767542 0.417100 0.376033 -0.087471 -0.071126 3 O -0.087471 0.417100 7.660241 -0.057728 0.006416 0.025897 4 O -0.071126 0.376033 -0.057728 7.812547 0.025897 0.004848 5 O 0.417100 -0.087471 0.006416 0.025897 7.660241 -0.057728 6 O 0.376033 -0.071126 0.025897 0.004848 -0.057728 7.812547 Mulliken charges: 1 1 N 0.054923 2 N 0.054923 3 O 0.035546 4 O -0.090469 5 O 0.035546 6 O -0.090469 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.054923 2 N 0.054923 3 O 0.035546 4 O -0.090469 5 O 0.035546 6 O -0.090469 Electronic spatial extent (au): = 502.4045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1757 YY= -36.8853 ZZ= -30.6361 XY= -1.9256 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6100 YY= -2.3196 ZZ= 3.9296 XY= -1.9256 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -208.0675 YYYY= -348.8585 ZZZZ= -24.3674 XXXY= -12.1953 XXXZ= 0.0000 YYYX= -13.3570 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1410 XXZZ= -38.2087 YYZZ= -58.4563 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.9946 N-N= 2.225344327397D+02 E-N=-1.409996446918D+03 KE= 4.077570227819D+02 Symmetry AG KE= 1.973143786619D+02 Symmetry BG KE= 9.018615799588D+00 Symmetry AU KE= 8.557493011476D+00 Symmetry BU KE= 1.928665353090D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.026176512 -0.000000000 -0.162079477 2 7 -0.026176512 -0.000000000 0.162079477 3 8 -0.076508201 -0.000000000 -0.068877456 4 8 0.109610409 -0.000000000 -0.088335650 5 8 0.076508201 -0.000000000 0.068877456 6 8 -0.109610409 -0.000000000 0.088335650 ------------------------------------------------------------------- Cartesian Forces: Max 0.162079477 RMS 0.079840260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139093207 RMS 0.064931106 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32377 R2 0.00000 0.80350 R3 0.00000 0.00000 0.34570 R4 0.00000 0.00000 0.00000 0.80350 R5 0.00000 0.00000 0.00000 0.00000 0.34570 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 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 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 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 A6 D1 D2 D3 D4 A6 0.25000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.32377 0.34570 0.34570 Eigenvalues --- 0.80350 0.80350 RFO step: Lambda=-1.17222180D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.08341191 RMS(Int)= 0.00175829 Iteration 2 RMS(Cart)= 0.00230108 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.35D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 0.00487 0.00000 0.00681 0.00681 2.84140 R2 2.37728 -0.10070 0.00000 -0.06753 -0.06753 2.30975 R3 2.79679 -0.13909 0.00000 -0.18552 -0.18552 2.61127 R4 2.37728 -0.10070 0.00000 -0.06753 -0.06753 2.30975 R5 2.79679 -0.13909 0.00000 -0.18552 -0.18552 2.61127 A1 2.09440 -0.01368 0.00000 -0.02301 -0.02301 2.07139 A2 2.09440 -0.02350 0.00000 -0.03951 -0.03951 2.05489 A3 2.09440 0.03718 0.00000 0.06251 0.06251 2.15691 A4 2.09440 -0.01368 0.00000 -0.02301 -0.02301 2.07139 A5 2.09440 -0.02350 0.00000 -0.03951 -0.03951 2.05489 A6 2.09440 0.03718 0.00000 0.06251 0.06251 2.15691 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.139093 0.000450 NO RMS Force 0.064931 0.000300 NO Maximum Displacement 0.175192 0.001800 NO RMS Displacement 0.082808 0.001200 NO Predicted change in Energy=-5.530819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001467 0.000000 -0.001801 2 7 0 0.001467 0.000000 1.501801 3 8 0 1.074901 0.000000 2.086329 4 8 0 -1.220328 0.000000 2.147293 5 8 0 -1.074901 0.000000 -0.586329 6 8 0 1.220328 0.000000 -0.647293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.503606 0.000000 3 O 2.349225 1.222266 0.000000 4 O 2.470673 1.381826 2.296039 0.000000 5 O 1.222266 2.349225 3.429979 2.737488 0.000000 6 O 1.381826 2.470673 2.737488 3.710325 2.296039 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.041404 0.750662 0.000000 2 7 0 0.041404 -0.750662 0.000000 3 8 0 1.144375 -1.277339 -0.000000 4 8 0 -1.144375 -1.460148 0.000000 5 8 0 -1.144375 1.277339 -0.000000 6 8 0 1.144375 1.460148 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0745847 3.6937825 2.2970261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0891692842 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 7.99D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.000000 -0.000000 0.006880 Ang= 0.79 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (BG) (AG) (BU) (BU) (BU) (AU) (BU) (AU) (AG) (AG) (AG) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AU) (BG) (AG) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.232054402 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.052489259 0.000000000 -0.143224601 2 7 -0.052489259 -0.000000000 0.143224601 3 8 -0.042670910 -0.000000000 -0.043123639 4 8 0.102722160 0.000000000 -0.076365636 5 8 0.042670910 0.000000000 0.043123639 6 8 -0.102722160 -0.000000000 0.076365636 ------------------------------------------------------------------- Cartesian Forces: Max 0.143224601 RMS 0.069388132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126498296 RMS 0.053050076 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.75D-02 DEPred=-5.53D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.22D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35452 R2 0.07318 0.87444 R3 0.02474 -0.05546 0.23895 R4 0.07318 0.07094 -0.05546 0.87444 R5 0.02474 -0.05546 -0.10674 -0.05546 0.23895 A1 0.00658 0.00486 -0.00667 0.00486 -0.00667 A2 0.00544 -0.00488 -0.01536 -0.00488 -0.01536 A3 -0.01201 0.00002 0.02202 0.00002 0.02202 A4 0.00658 0.00486 -0.00667 0.00486 -0.00667 A5 0.00544 -0.00488 -0.01536 -0.00488 -0.01536 A6 -0.01201 0.00002 0.02202 0.00002 0.02202 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 A1 A2 A3 A4 A5 A1 0.25028 A2 -0.00070 0.24789 A3 0.00042 0.00281 0.24677 A4 0.00028 -0.00070 0.00042 0.25028 A5 -0.00070 -0.00211 0.00281 -0.00070 0.24789 A6 0.00042 0.00281 -0.00323 0.00042 0.00281 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 A6 D1 D2 D3 D4 A6 0.24677 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 -0.00000 -0.00000 -0.00000 0.00230 D4 0.00000 0.00000 0.00000 -0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.547 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.82257. Iteration 1 RMS(Cart)= 0.11128659 RMS(Int)= 0.05263070 Iteration 2 RMS(Cart)= 0.05035308 RMS(Int)= 0.00014502 Iteration 3 RMS(Cart)= 0.00016843 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.23D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84140 0.02375 0.01242 0.00000 0.01242 2.85382 R2 2.30975 -0.05810 -0.12307 0.00000 -0.12307 2.18667 R3 2.61127 -0.12650 -0.33813 0.00000 -0.33813 2.27314 R4 2.30975 -0.05810 -0.12307 0.00000 -0.12307 2.18667 R5 2.61127 -0.12650 -0.33813 0.00000 -0.33813 2.27314 A1 2.07139 -0.00989 -0.04193 0.00000 -0.04193 2.02946 A2 2.05489 -0.02056 -0.07201 0.00000 -0.07201 1.98288 A3 2.15691 0.03045 0.11394 0.00000 0.11394 2.27085 A4 2.07139 -0.00989 -0.04193 0.00000 -0.04193 2.02946 A5 2.05489 -0.02056 -0.07201 0.00000 -0.07201 1.98288 A6 2.15691 0.03045 0.11394 0.00000 0.11394 2.27085 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.126498 0.000450 NO RMS Force 0.053050 0.000300 NO Maximum Displacement 0.299420 0.001800 NO RMS Displacement 0.147739 0.001200 NO Predicted change in Energy=-9.169585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001356 -0.000000 -0.005087 2 7 0 0.001356 0.000000 1.505087 3 8 0 1.039815 0.000000 2.015547 4 8 0 -1.099978 -0.000000 1.988847 5 8 0 -1.039815 -0.000000 -0.515547 6 8 0 1.099978 0.000000 -0.488847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.510177 0.000000 3 O 2.273104 1.157138 0.000000 4 O 2.276564 1.202896 2.139960 0.000000 5 O 1.157138 2.273104 3.275867 2.505116 0.000000 6 O 1.202896 2.276564 2.505116 3.313423 2.139960 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019490 0.754837 0.000000 2 7 0 0.019490 -0.754837 0.000000 3 8 0 1.069909 -1.240210 -0.000000 4 8 0 -1.069909 -1.264906 0.000000 5 8 0 -1.069909 1.240210 -0.000000 6 8 0 1.069909 1.264906 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8999274 4.3436393 2.6655951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 249.0182620094 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 6.60D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999898 -0.000000 0.000000 0.014257 Ang= 1.63 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) Virtual (AU) (BG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BG) (AG) (BU) (BU) (BU) (AU) (BU) (BU) (AU) (AG) (AG) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AU) (BU) (AG) (AU) (BG) (AG) (AG) (BU) (BG) (AG) (BU) (AG) (AG) (AU) (BG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.293255070 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.057433860 -0.000000000 -0.052120050 2 7 -0.057433860 0.000000000 0.052120050 3 8 0.060850568 -0.000000000 0.020427454 4 8 -0.007214490 0.000000000 -0.003083338 5 8 -0.060850568 0.000000000 -0.020427454 6 8 0.007214490 -0.000000000 0.003083338 ------------------------------------------------------------------- Cartesian Forces: Max 0.060850568 RMS 0.033659696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069457223 RMS 0.029823711 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34023 R2 0.04771 0.83497 R3 0.05203 0.02559 0.36336 R4 0.04771 0.03148 0.02559 0.83497 R5 0.05203 0.02559 0.01767 0.02559 0.36336 A1 0.00103 -0.00738 -0.00890 -0.00738 -0.00890 A2 0.00721 0.00180 0.00040 0.00180 0.00040 A3 -0.00824 0.00558 0.00850 0.00558 0.00850 A4 0.00103 -0.00738 -0.00890 -0.00738 -0.00890 A5 0.00721 0.00180 0.00040 0.00180 0.00040 A6 -0.00824 0.00558 0.00850 0.00558 0.00850 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 A1 A2 A3 A4 A5 A1 0.24906 A2 -0.00140 0.24974 A3 0.00235 0.00166 0.24600 A4 -0.00094 -0.00140 0.00235 0.24906 A5 -0.00140 -0.00026 0.00166 -0.00140 0.24974 A6 0.00235 0.00166 -0.00400 0.00235 0.00166 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 A6 D1 D2 D3 D4 A6 0.24600 D1 -0.00000 0.00230 D2 -0.00000 0.00000 0.00230 D3 0.00000 -0.00000 -0.00000 0.00230 D4 0.00000 -0.00000 -0.00000 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.22661 0.25000 Eigenvalues --- 0.25000 0.25072 0.29391 0.34570 0.42313 Eigenvalues --- 0.80350 0.88293 RFO step: Lambda=-2.21287624D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07259. Iteration 1 RMS(Cart)= 0.05061743 RMS(Int)= 0.00076717 Iteration 2 RMS(Cart)= 0.00079436 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.50D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85382 0.06946 -0.00090 0.19176 0.19086 3.04468 R2 2.18667 0.06362 0.00893 0.05094 0.05987 2.24655 R3 2.27314 0.00537 0.02454 -0.06229 -0.03775 2.23540 R4 2.18667 0.06362 0.00893 0.05094 0.05987 2.24655 R5 2.27314 0.00537 0.02454 -0.06229 -0.03775 2.23540 A1 2.02946 -0.00807 0.00304 -0.03680 -0.03375 1.99571 A2 1.98288 -0.00247 0.00523 -0.02585 -0.02063 1.96225 A3 2.27085 0.01054 -0.00827 0.06265 0.05438 2.32523 A4 2.02946 -0.00807 0.00304 -0.03680 -0.03375 1.99571 A5 1.98288 -0.00247 0.00523 -0.02585 -0.02063 1.96225 A6 2.27085 0.01054 -0.00827 0.06265 0.05438 2.32523 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069457 0.000450 NO RMS Force 0.029824 0.000300 NO Maximum Displacement 0.095380 0.001800 NO RMS Displacement 0.050184 0.001200 NO Predicted change in Energy=-1.146362D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006608 -0.000000 -0.055560 2 7 0 -0.006608 0.000000 1.555560 3 8 0 1.072441 -0.000000 2.054509 4 8 0 -1.103713 0.000000 1.997899 5 8 0 -1.072441 0.000000 -0.554509 6 8 0 1.103713 -0.000000 -0.497899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.611174 0.000000 3 O 2.363978 1.188822 0.000000 4 O 2.334418 1.182922 2.176890 0.000000 5 O 1.188822 2.363978 3.377499 2.552600 0.000000 6 O 1.182922 2.334418 2.552600 3.331928 2.176890 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003261 0.805581 -0.000000 2 7 0 0.003261 -0.805581 -0.000000 3 8 0 1.088342 -1.291273 0.000000 4 8 0 -1.088342 -1.261327 0.000000 5 8 0 -1.088342 1.291273 0.000000 6 8 0 1.088342 1.261327 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6710730 4.1277310 2.5499486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 244.3535353180 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 9.63D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.000000 -0.000000 0.005819 Ang= 0.67 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) Virtual (AU) (BG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (BU) (BU) (AU) (AU) (AG) (AG) (BU) (AG) (AG) (AG) (BU) (BG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AU) (AG) (BG) (AU) (AG) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AU) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (AU) (BU) (BU) (BU) (BG) (AU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.307485193 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000643109 -0.000000000 -0.028402396 2 7 0.000643109 0.000000000 0.028402396 3 8 0.006498148 -0.000000000 0.001043035 4 8 -0.014516486 0.000000000 0.009106136 5 8 -0.006498148 0.000000000 -0.001043035 6 8 0.014516486 -0.000000000 -0.009106136 ------------------------------------------------------------------- Cartesian Forces: Max 0.028402396 RMS 0.011274719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038610768 RMS 0.012269592 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.42D-02 DEPred=-1.15D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 8.4853D-01 7.0669D-01 Trust test= 1.24D+00 RLast= 2.36D-01 DXMaxT set to 7.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.20357 R2 -0.01976 0.88069 R3 0.02865 -0.01749 0.37194 R4 -0.01976 0.07720 -0.01749 0.88069 R5 0.02865 -0.01749 0.02625 -0.01749 0.37194 A1 0.01920 0.00336 -0.00650 0.00336 -0.00650 A2 0.00063 -0.01984 0.00661 -0.01984 0.00661 A3 -0.01983 0.01648 -0.00011 0.01648 -0.00011 A4 0.01920 0.00336 -0.00650 0.00336 -0.00650 A5 0.00063 -0.01984 0.00661 -0.01984 0.00661 A6 -0.01983 0.01648 -0.00011 0.01648 -0.00011 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 A1 A2 A3 A4 A5 A1 0.24668 A2 -0.00094 0.25371 A3 0.00426 -0.00276 0.24851 A4 -0.00332 -0.00094 0.00426 0.24668 A5 -0.00094 0.00371 -0.00276 -0.00094 0.25371 A6 0.00426 -0.00276 -0.00149 0.00426 -0.00276 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 A6 D1 D2 D3 D4 A6 0.24851 D1 -0.00000 0.00230 D2 -0.00000 0.00000 0.00230 D3 -0.00000 -0.00000 0.00000 0.00230 D4 -0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.17079 0.25000 Eigenvalues --- 0.25000 0.25673 0.26005 0.34570 0.40457 Eigenvalues --- 0.80350 0.96531 RFO step: Lambda=-6.81189070D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.54597. Iteration 1 RMS(Cart)= 0.06243820 RMS(Int)= 0.00517996 Iteration 2 RMS(Cart)= 0.00624756 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04468 0.03861 0.10420 0.11612 0.22032 3.26500 R2 2.24655 0.00634 0.03269 -0.01839 0.01430 2.26084 R3 2.23540 0.01687 -0.02061 0.04297 0.02236 2.25776 R4 2.24655 0.00634 0.03269 -0.01839 0.01430 2.26084 R5 2.23540 0.01687 -0.02061 0.04297 0.02236 2.25776 A1 1.99571 -0.00492 -0.01843 -0.02221 -0.04064 1.95507 A2 1.96225 0.00583 -0.01126 0.03147 0.02021 1.98246 A3 2.32523 -0.00091 0.02969 -0.00925 0.02044 2.34566 A4 1.99571 -0.00492 -0.01843 -0.02221 -0.04064 1.95507 A5 1.96225 0.00583 -0.01126 0.03147 0.02021 1.98246 A6 2.32523 -0.00091 0.02969 -0.00925 0.02044 2.34566 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038611 0.000450 NO RMS Force 0.012270 0.000300 NO Maximum Displacement 0.125875 0.001800 NO RMS Displacement 0.068418 0.001200 NO Predicted change in Energy=-4.467096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.021320 -0.000000 -0.113619 2 7 0 -0.021320 0.000000 1.613619 3 8 0 1.076410 -0.000000 2.089361 4 8 0 -1.127727 0.000000 2.064509 5 8 0 -1.076410 0.000000 -0.589361 6 8 0 1.127727 -0.000000 -0.564509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.727763 0.000000 3 O 2.442608 1.196387 0.000000 4 O 2.462631 1.194755 2.204277 0.000000 5 O 1.196387 2.442608 3.436595 2.654366 0.000000 6 O 1.194755 2.462631 2.654366 3.463930 2.204277 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004619 0.863869 0.000000 2 7 0 -0.004619 -0.863869 0.000000 3 8 0 1.102103 -1.318300 -0.000000 4 8 0 -1.102103 -1.336066 0.000000 5 8 0 -1.102103 1.318300 -0.000000 6 8 0 1.102103 1.336066 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5040245 3.7825025 2.3916225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.3634489365 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 1.40D-04 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 0.000000 -0.000000 -0.003645 Ang= -0.42 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) Virtual (AU) (BG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (BU) (BU) (AU) (AU) (AG) (BU) (AG) (AG) (AG) (AG) (BG) (BU) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (AU) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.312729165 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004854945 0.000000000 -0.016661740 2 7 0.004854945 -0.000000000 0.016661740 3 8 -0.010592386 0.000000000 -0.001772162 4 8 0.009609202 -0.000000000 -0.004344856 5 8 0.010592386 -0.000000000 0.001772162 6 8 -0.009609202 0.000000000 0.004344856 ------------------------------------------------------------------- Cartesian Forces: Max 0.016661740 RMS 0.007657515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010538330 RMS 0.006336014 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.24D-03 DEPred=-4.47D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.1885D+00 7.0296D-01 Trust test= 1.17D+00 RLast= 2.34D-01 DXMaxT set to 7.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.12469 R2 -0.00911 0.94110 R3 0.05713 0.03330 0.41870 R4 -0.00911 0.13760 0.03330 0.94110 R5 0.05713 0.03330 0.07300 0.03330 0.41870 A1 0.01307 -0.01517 -0.02359 -0.01517 -0.02359 A2 0.00913 -0.00692 0.01901 -0.00692 0.01901 A3 -0.02219 0.02209 0.00458 0.02209 0.00458 A4 0.01307 -0.01517 -0.02359 -0.01517 -0.02359 A5 0.00913 -0.00692 0.01901 -0.00692 0.01901 A6 -0.02219 0.02209 0.00458 0.02209 0.00458 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 A1 A2 A3 A4 A5 A1 0.25282 A2 -0.00545 0.25705 A3 0.00263 -0.00160 0.24897 A4 0.00282 -0.00545 0.00263 0.25282 A5 -0.00545 0.00705 -0.00160 -0.00545 0.25705 A6 0.00263 -0.00160 -0.00103 0.00263 -0.00160 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 A6 D1 D2 D3 D4 A6 0.24897 D1 -0.00000 0.00230 D2 -0.00000 0.00000 0.00230 D3 -0.00000 -0.00000 0.00000 0.00230 D4 -0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.09505 0.25000 Eigenvalues --- 0.25000 0.25179 0.26067 0.34570 0.51506 Eigenvalues --- 0.80350 1.09019 RFO step: Lambda=-2.13615501D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.14304. Iteration 1 RMS(Cart)= 0.03527133 RMS(Int)= 0.00005657 Iteration 2 RMS(Cart)= 0.00006818 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26500 0.01045 0.03151 0.09289 0.12440 3.38940 R2 2.26084 -0.01042 0.00204 -0.00884 -0.00680 2.25405 R3 2.25776 -0.01054 0.00320 -0.03708 -0.03388 2.22388 R4 2.26084 -0.01042 0.00204 -0.00884 -0.00680 2.25405 R5 2.25776 -0.01054 0.00320 -0.03708 -0.03388 2.22388 A1 1.95507 0.00420 -0.00581 0.00745 0.00163 1.95670 A2 1.98246 -0.00255 0.00289 -0.01169 -0.00880 1.97366 A3 2.34566 -0.00165 0.00292 0.00424 0.00716 2.35282 A4 1.95507 0.00420 -0.00581 0.00745 0.00163 1.95670 A5 1.98246 -0.00255 0.00289 -0.01169 -0.00880 1.97366 A6 2.34566 -0.00165 0.00292 0.00424 0.00716 2.35282 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010538 0.000450 NO RMS Force 0.006336 0.000300 NO Maximum Displacement 0.062231 0.001800 NO RMS Displacement 0.035319 0.001200 NO Predicted change in Energy=-1.047949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.021070 -0.000000 -0.146550 2 7 0 -0.021070 0.000000 1.646550 3 8 0 1.073147 -0.000000 2.121352 4 8 0 -1.114224 0.000000 2.082368 5 8 0 -1.073147 0.000000 -0.621352 6 8 0 1.114224 -0.000000 -0.582368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.793595 0.000000 3 O 2.500049 1.192789 0.000000 4 O 2.501393 1.176828 2.187718 0.000000 5 O 1.192789 2.500049 3.482671 2.704032 0.000000 6 O 1.176828 2.501393 2.704032 3.473730 2.187718 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007448 0.896767 -0.000000 2 7 0 -0.007448 -0.896767 0.000000 3 8 0 1.093855 -1.354891 -0.000000 4 8 0 -1.093855 -1.349141 0.000000 5 8 0 -1.093855 1.354891 -0.000000 6 8 0 1.093855 1.349141 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6015618 3.6234578 2.3394068 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.3931904854 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 1.64D-04 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002080 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AG) Virtual (AU) (BG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (BU) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (AG) (AG) (BG) (BU) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AU) (AG) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -410.313361310 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.018959927 0.000000000 0.004420915 2 7 0.018959927 -0.000000000 -0.004420915 3 8 -0.003287940 0.000000000 -0.000665484 4 8 -0.014467755 0.000000000 0.005533915 5 8 0.003287940 -0.000000000 0.000665484 6 8 0.014467755 -0.000000000 -0.005533915 ------------------------------------------------------------------- Cartesian Forces: Max 0.018959927 RMS 0.008368040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015488507 RMS 0.005808766 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.32D-04 DEPred=-1.05D-03 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.1885D+00 4.0391D-01 Trust test= 6.03D-01 RLast= 1.35D-01 DXMaxT set to 7.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08710 R2 0.00664 0.91486 R3 0.00228 0.01999 0.55140 R4 0.00664 0.11136 0.01999 0.91486 R5 0.00228 0.01999 0.20571 0.01999 0.55140 A1 0.00473 -0.01117 -0.02479 -0.01117 -0.02479 A2 0.01604 -0.00747 0.02078 -0.00747 0.02078 A3 -0.02077 0.01864 0.00401 0.01864 0.00401 A4 0.00473 -0.01117 -0.02479 -0.01117 -0.02479 A5 0.01604 -0.00747 0.02078 -0.00747 0.02078 A6 -0.02077 0.01864 0.00401 0.01864 0.00401 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 A1 A2 A3 A4 A5 A1 0.25226 A2 -0.00572 0.25792 A3 0.00346 -0.00220 0.24873 A4 0.00226 -0.00572 0.00346 0.25226 A5 -0.00572 0.00792 -0.00220 -0.00572 0.25792 A6 0.00346 -0.00220 -0.00127 0.00346 -0.00220 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 A6 D1 D2 D3 D4 A6 0.24873 D1 -0.00000 0.00230 D2 -0.00000 0.00000 0.00230 D3 -0.00000 -0.00000 -0.00000 0.00230 D4 -0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.07856 0.24321 Eigenvalues --- 0.25000 0.25000 0.27193 0.34570 0.75945 Eigenvalues --- 0.80350 1.03512 RFO step: Lambda=-4.50406188D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.29745. Iteration 1 RMS(Cart)= 0.00697497 RMS(Int)= 0.00001705 Iteration 2 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.13D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38940 0.00042 -0.03700 0.04264 0.00564 3.39504 R2 2.25405 -0.00328 0.00202 -0.00596 -0.00394 2.25010 R3 2.22388 0.01549 0.01008 0.01147 0.02155 2.24543 R4 2.25405 -0.00328 0.00202 -0.00596 -0.00394 2.25010 R5 2.22388 0.01549 0.01008 0.01147 0.02155 2.24543 A1 1.95670 0.00121 -0.00049 0.00871 0.00823 1.96493 A2 1.97366 -0.00085 0.00262 -0.00940 -0.00679 1.96687 A3 2.35282 -0.00036 -0.00213 0.00069 -0.00144 2.35139 A4 1.95670 0.00121 -0.00049 0.00871 0.00823 1.96493 A5 1.97366 -0.00085 0.00262 -0.00940 -0.00679 1.96687 A6 2.35282 -0.00036 -0.00213 0.00069 -0.00144 2.35139 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015489 0.000450 NO RMS Force 0.005809 0.000300 NO Maximum Displacement 0.011563 0.001800 NO RMS Displacement 0.006962 0.001200 NO Predicted change in Energy=-3.644521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.016076 -0.000000 -0.148145 2 7 0 -0.016076 0.000000 1.648145 3 8 0 1.074980 -0.000000 2.124983 4 8 0 -1.120343 0.000000 2.086877 5 8 0 -1.074980 0.000000 -0.624983 6 8 0 1.120343 -0.000000 -0.586877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.796578 0.000000 3 O 2.507666 1.190704 0.000000 4 O 2.507343 1.188230 2.195653 0.000000 5 O 1.190704 2.507666 3.490650 2.712239 0.000000 6 O 1.188230 2.507343 2.712239 3.488499 2.195653 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001052 0.898289 0.000000 2 7 0 -0.001052 -0.898289 0.000000 3 8 0 1.097827 -1.356811 -0.000000 4 8 0 -1.097827 -1.355428 0.000000 5 8 0 -1.097827 1.356811 -0.000000 6 8 0 1.097827 1.355428 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5540193 3.6031266 2.3249603 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.5934872824 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 1.67D-04 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000726 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) Virtual (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (BU) (BU) (AU) (BU) (AU) (AG) (BU) (AG) (AG) (AG) (AG) (BG) (BU) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (BU) (BG) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -410.313716601 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002713340 0.000000000 -0.000914430 2 7 0.002713340 -0.000000000 0.000914430 3 8 -0.003475684 0.000000000 -0.001247488 4 8 0.000863442 -0.000000000 -0.000149916 5 8 0.003475684 -0.000000000 0.001247488 6 8 -0.000863442 0.000000000 0.000149916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475684 RMS 0.001584754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003684391 RMS 0.001394982 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.55D-04 DEPred=-3.64D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 1.1885D+00 1.0491D-01 Trust test= 9.75D-01 RLast= 3.50D-02 DXMaxT set to 7.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09609 R2 0.02933 0.85579 R3 0.01513 0.08083 0.58073 R4 0.02933 0.05229 0.08083 0.85579 R5 0.01513 0.08083 0.23503 0.08083 0.58073 A1 0.00485 0.00688 -0.02570 0.00688 -0.02570 A2 0.01425 -0.01871 0.01710 -0.01871 0.01710 A3 -0.01911 0.01184 0.00860 0.01184 0.00860 A4 0.00485 0.00688 -0.02570 0.00688 -0.02570 A5 0.01425 -0.01871 0.01710 -0.01871 0.01710 A6 -0.01911 0.01184 0.00860 0.01184 0.00860 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 A1 A2 A3 A4 A5 A1 0.24969 A2 -0.00523 0.25902 A3 0.00554 -0.00379 0.24826 A4 -0.00031 -0.00523 0.00554 0.24969 A5 -0.00523 0.00902 -0.00379 -0.00523 0.25902 A6 0.00554 -0.00379 -0.00174 0.00554 -0.00379 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 A6 D1 D2 D3 D4 A6 0.24826 D1 -0.00000 0.00230 D2 -0.00000 0.00000 0.00230 D3 -0.00000 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 -0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.08581 0.23619 Eigenvalues --- 0.25000 0.25000 0.27286 0.34570 0.70516 Eigenvalues --- 0.80350 1.03386 RFO step: Lambda=-3.19514458D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00983. Iteration 1 RMS(Cart)= 0.00161710 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.92D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39504 -0.00048 -0.00006 -0.00318 -0.00323 3.39181 R2 2.25010 -0.00368 0.00004 -0.00396 -0.00392 2.24618 R3 2.24543 -0.00086 -0.00021 0.00010 -0.00011 2.24532 R4 2.25010 -0.00368 0.00004 -0.00396 -0.00392 2.24618 R5 2.24543 -0.00086 -0.00021 0.00010 -0.00011 2.24532 A1 1.96493 0.00024 -0.00008 0.00134 0.00126 1.96618 A2 1.96687 0.00008 0.00007 -0.00010 -0.00003 1.96684 A3 2.35139 -0.00032 0.00001 -0.00124 -0.00122 2.35016 A4 1.96493 0.00024 -0.00008 0.00134 0.00126 1.96618 A5 1.96687 0.00008 0.00007 -0.00010 -0.00003 1.96684 A6 2.35139 -0.00032 0.00001 -0.00124 -0.00122 2.35016 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003684 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.003178 0.001800 NO RMS Displacement 0.001618 0.001200 NO Predicted change in Energy=-1.601944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.015536 -0.000000 -0.147299 2 7 0 -0.015536 0.000000 1.647299 3 8 0 1.073298 -0.000000 2.124040 4 8 0 -1.119505 0.000000 2.086616 5 8 0 -1.073298 0.000000 -0.624040 6 8 0 1.119505 -0.000000 -0.586616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.794868 0.000000 3 O 2.505562 1.188630 0.000000 4 O 2.505732 1.188170 2.193122 0.000000 5 O 1.188630 2.505562 3.487092 2.711049 0.000000 6 O 1.188170 2.505732 2.711049 3.487024 2.193122 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.392606 0.806999 -0.000000 2 7 0 0.392606 -0.806999 -0.000000 3 8 0 1.579278 -0.738806 -0.000000 4 8 0 -0.392606 -1.698733 0.000000 5 8 0 -1.579278 0.738806 -0.000000 6 8 0 0.392606 1.698733 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5691552 3.6068865 2.3284296 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7922705311 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 1.66D-04 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.974417 0.000000 -0.000000 -0.224748 Ang= -25.98 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) Virtual (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (BU) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (AG) (AG) (BG) (BU) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (BU) (BG) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -410.313734765 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000544069 0.000000000 -0.000222218 2 7 0.000544069 -0.000000000 0.000222218 3 8 -0.000564561 0.000000000 -0.000292666 4 8 0.000082948 -0.000000000 -0.000124700 5 8 0.000564561 -0.000000000 0.000292666 6 8 -0.000082948 0.000000000 0.000124700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564561 RMS 0.000292917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634702 RMS 0.000246483 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.82D-05 DEPred=-1.60D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-03 DXNew= 1.1885D+00 2.0648D-02 Trust test= 1.13D+00 RLast= 6.88D-03 DXMaxT set to 7.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.09343 R2 0.00653 0.78154 R3 0.01239 0.06572 0.57817 R4 0.00653 -0.02196 0.06572 0.78154 R5 0.01239 0.06572 0.23248 0.06572 0.57817 A1 0.00698 0.00713 -0.02544 0.00713 -0.02544 A2 0.01384 -0.03003 0.01678 -0.03003 0.01678 A3 -0.02082 0.02291 0.00866 0.02291 0.00866 A4 0.00698 0.00713 -0.02544 0.00713 -0.02544 A5 0.01384 -0.03003 0.01678 -0.03003 0.01678 A6 -0.02082 0.02291 0.00866 0.02291 0.00866 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 A1 A2 A3 A4 A5 A1 0.25143 A2 -0.00509 0.26087 A3 0.00365 -0.00578 0.25213 A4 0.00143 -0.00509 0.00365 0.25143 A5 -0.00509 0.01087 -0.00578 -0.00509 0.26087 A6 0.00365 -0.00578 0.00213 0.00365 -0.00578 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 A6 D1 D2 D3 D4 A6 0.25213 D1 -0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 -0.00000 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 -0.00000 0.00000 0.00230 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.08467 0.24528 Eigenvalues --- 0.25000 0.25000 0.26944 0.34570 0.66951 Eigenvalues --- 0.80350 0.92361 RFO step: Lambda=-6.40136843D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.24000. Iteration 1 RMS(Cart)= 0.00099465 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.46D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39181 -0.00020 -0.00078 -0.00172 -0.00250 3.38931 R2 2.24618 -0.00063 -0.00094 -0.00004 -0.00098 2.24520 R3 2.24532 -0.00012 -0.00003 0.00010 0.00007 2.24539 R4 2.24618 -0.00063 -0.00094 -0.00004 -0.00098 2.24520 R5 2.24532 -0.00012 -0.00003 0.00010 0.00007 2.24539 A1 1.96618 0.00000 0.00030 -0.00008 0.00022 1.96641 A2 1.96684 -0.00010 -0.00001 -0.00043 -0.00044 1.96640 A3 2.35016 0.00009 -0.00029 0.00051 0.00022 2.35038 A4 1.96618 0.00000 0.00030 -0.00008 0.00022 1.96641 A5 1.96684 -0.00010 -0.00001 -0.00043 -0.00044 1.96640 A6 2.35016 0.00009 -0.00029 0.00051 0.00022 2.35038 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.001674 0.001800 YES RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-7.625854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.015306 -0.000000 -0.146643 2 7 0 -0.015306 0.000000 1.646643 3 8 0 1.073060 -0.000000 2.123154 4 8 0 -1.119397 0.000000 2.085755 5 8 0 -1.073060 0.000000 -0.623154 6 8 0 1.119397 -0.000000 -0.585755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.793547 0.000000 3 O 2.504160 1.188109 0.000000 4 O 2.504227 1.188207 2.192776 0.000000 5 O 1.188109 2.504160 3.485403 2.709305 0.000000 6 O 1.188207 2.504227 2.709305 3.485565 2.192776 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000031 0.896774 -0.000000 2 7 0 0.000031 -0.896774 -0.000000 3 8 0 1.096388 -1.354600 0.000000 4 8 0 -1.096388 -1.354705 -0.000000 5 8 0 -1.096388 1.354600 0.000000 6 8 0 1.096388 1.354705 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5712333 3.6116395 2.3306710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8803933620 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 1.65D-04 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.974458 -0.000000 0.000000 0.224569 Ang= 25.96 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) Virtual (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (BU) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (AG) (AG) (BG) (BU) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (BU) (BG) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -410.313736147 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000101484 -0.000000000 -0.000018409 2 7 -0.000101484 0.000000000 0.000018409 3 8 0.000104337 -0.000000000 0.000034183 4 8 0.000002467 -0.000000000 -0.000017132 5 8 -0.000104337 0.000000000 -0.000034183 6 8 -0.000002467 0.000000000 0.000017132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104337 RMS 0.000050544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109288 RMS 0.000042019 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.38D-06 DEPred=-7.63D-07 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-03 DXNew= 1.1885D+00 8.8780D-03 Trust test= 1.81D+00 RLast= 2.96D-03 DXMaxT set to 7.07D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08733 R2 0.00050 0.80668 R3 0.01084 0.06282 0.57775 R4 0.00050 0.00319 0.06282 0.80668 R5 0.01084 0.06282 0.23206 0.06282 0.57775 A1 0.00851 0.01613 -0.02488 0.01613 -0.02488 A2 0.01088 -0.03432 0.01567 -0.03432 0.01567 A3 -0.01938 0.01819 0.00921 0.01819 0.00921 A4 0.00851 0.01613 -0.02488 0.01613 -0.02488 A5 0.01088 -0.03432 0.01567 -0.03432 0.01567 A6 -0.01938 0.01819 0.00921 0.01819 0.00921 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 A1 A2 A3 A4 A5 A1 0.25070 A2 -0.00529 0.26117 A3 0.00459 -0.00589 0.25130 A4 0.00070 -0.00529 0.00459 0.25070 A5 -0.00529 0.01117 -0.00589 -0.00529 0.26117 A6 0.00459 -0.00589 0.00130 0.00459 -0.00589 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 A6 D1 D2 D3 D4 A6 0.25130 D1 -0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 -0.00000 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 -0.00000 0.00000 0.00230 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.08023 0.24111 Eigenvalues --- 0.25000 0.25000 0.26855 0.34570 0.70438 Eigenvalues --- 0.80350 0.93908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-4.31760754D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83707 0.16293 Iteration 1 RMS(Cart)= 0.00013138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.24D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38931 0.00004 0.00041 0.00007 0.00048 3.38979 R2 2.24520 0.00011 0.00016 -0.00002 0.00014 2.24534 R3 2.24539 -0.00001 -0.00001 -0.00003 -0.00004 2.24534 R4 2.24520 0.00011 0.00016 -0.00002 0.00014 2.24534 R5 2.24539 -0.00001 -0.00001 -0.00003 -0.00004 2.24534 A1 1.96641 -0.00000 -0.00004 -0.00003 -0.00007 1.96634 A2 1.96640 -0.00001 0.00007 -0.00010 -0.00003 1.96637 A3 2.35038 0.00002 -0.00004 0.00013 0.00010 2.35047 A4 1.96641 -0.00000 -0.00004 -0.00003 -0.00007 1.96634 A5 1.96640 -0.00001 0.00007 -0.00010 -0.00003 1.96637 A6 2.35038 0.00002 -0.00004 0.00013 0.00010 2.35047 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-2.638537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7935 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1881 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.1882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.1881 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.1882 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.6669 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.6664 -DE/DX = 0.0 ! ! A3 A(5,1,6) 134.6667 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6669 -DE/DX = 0.0 ! ! A5 A(1,2,4) 112.6664 -DE/DX = 0.0 ! ! A6 A(3,2,4) 134.6667 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.015306 -0.000000 -0.146643 2 7 0 -0.015306 0.000000 1.646643 3 8 0 1.073060 -0.000000 2.123154 4 8 0 -1.119397 0.000000 2.085755 5 8 0 -1.073060 0.000000 -0.623154 6 8 0 1.119397 -0.000000 -0.585755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.793547 0.000000 3 O 2.504160 1.188109 0.000000 4 O 2.504227 1.188207 2.192776 0.000000 5 O 1.188109 2.504160 3.485403 2.709305 0.000000 6 O 1.188207 2.504227 2.709305 3.485565 2.192776 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000031 0.896774 -0.000000 2 7 0 0.000031 -0.896774 -0.000000 3 8 0 1.096388 -1.354600 0.000000 4 8 0 -1.096388 -1.354705 -0.000000 5 8 0 -1.096388 1.354600 0.000000 6 8 0 1.096388 1.354705 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5712333 3.6116395 2.3306710 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) Virtual (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (BU) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (AG) (AG) (BG) (BU) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (BU) (BG) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.24313 -19.24312 -19.24310 -19.24309 -14.60876 Alpha occ. eigenvalues -- -14.60874 -1.32720 -1.29984 -1.16839 -1.15336 Alpha occ. eigenvalues -- -0.76429 -0.66134 -0.63720 -0.61923 -0.59031 Alpha occ. eigenvalues -- -0.58100 -0.57999 -0.50805 -0.40425 -0.39864 Alpha occ. eigenvalues -- -0.38889 -0.36080 -0.32702 Alpha virt. eigenvalues -- -0.13547 -0.09928 -0.08674 0.01059 0.06133 Alpha virt. eigenvalues -- 0.06713 0.06986 0.10505 0.12904 0.13280 Alpha virt. eigenvalues -- 0.13874 0.16097 0.16287 0.19685 0.21077 Alpha virt. eigenvalues -- 0.22340 0.22657 0.24373 0.24602 0.25674 Alpha virt. eigenvalues -- 0.27159 0.28367 0.29553 0.30879 0.31604 Alpha virt. eigenvalues -- 0.32403 0.33278 0.40667 0.42908 0.43266 Alpha virt. eigenvalues -- 0.50000 0.59388 0.68643 0.74249 0.74632 Alpha virt. eigenvalues -- 0.79478 0.81595 0.84555 0.90574 0.94145 Alpha virt. eigenvalues -- 0.95868 0.97100 1.00068 1.00582 1.01443 Alpha virt. eigenvalues -- 1.03674 1.04144 1.05729 1.05788 1.06064 Alpha virt. eigenvalues -- 1.09391 1.09493 1.10547 1.14483 1.14818 Alpha virt. eigenvalues -- 1.17633 1.33625 1.41509 1.43418 1.43603 Alpha virt. eigenvalues -- 1.46205 1.46628 1.50745 1.52456 1.54804 Alpha virt. eigenvalues -- 1.58850 1.61046 1.63433 1.69243 1.71280 Alpha virt. eigenvalues -- 1.84157 1.84976 1.95147 1.97942 2.03764 Alpha virt. eigenvalues -- 2.04048 2.11803 2.37204 2.39899 2.50040 Alpha virt. eigenvalues -- 2.50497 2.51044 2.56163 2.75085 2.80489 Alpha virt. eigenvalues -- 3.64074 3.67999 3.72445 4.08640 4.31993 Alpha virt. eigenvalues -- 4.37193 4.47949 4.49273 4.54348 4.69807 Alpha virt. eigenvalues -- 4.76787 4.77206 4.79271 4.87877 4.90340 Alpha virt. eigenvalues -- 4.93976 4.94145 4.94593 4.97193 4.99233 Alpha virt. eigenvalues -- 5.04731 5.18049 5.32888 5.53012 5.85415 Alpha virt. eigenvalues -- 5.94004 6.21973 6.31334 6.63498 6.63514 Alpha virt. eigenvalues -- 6.64047 6.64778 6.68296 6.69358 6.72052 Alpha virt. eigenvalues -- 6.76824 6.83991 6.87173 6.89414 6.90480 Alpha virt. eigenvalues -- 6.90662 6.98766 6.99742 7.12915 7.17819 Alpha virt. eigenvalues -- 7.18027 7.22046 7.22598 35.45827 35.51104 Alpha virt. eigenvalues -- 49.78857 49.87626 49.89864 49.98251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.253889 -0.019295 -0.088997 -0.088989 0.385518 0.385528 2 N -0.019295 6.253889 0.385518 0.385528 -0.088997 -0.088989 3 O -0.088997 0.385518 7.776878 -0.037877 0.012021 0.038576 4 O -0.088989 0.385528 -0.037877 7.776969 0.038576 0.012020 5 O 0.385518 -0.088997 0.012021 0.038576 7.776878 -0.037877 6 O 0.385528 -0.088989 0.038576 0.012020 -0.037877 7.776969 Mulliken charges: 1 1 N 0.172346 2 N 0.172346 3 O -0.086120 4 O -0.086226 5 O -0.086120 6 O -0.086226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.172346 2 N 0.172346 3 O -0.086120 4 O -0.086226 5 O -0.086120 6 O -0.086226 Electronic spatial extent (au): = 462.0381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2075 YY= -34.7501 ZZ= -29.6033 XY= -0.0014 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6872 YY= -1.2298 ZZ= 3.9170 XY= -0.0014 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.4536 YYYY= -322.5898 ZZZZ= -22.6999 XXXY= -0.0050 XXXZ= 0.0000 YYYX= -0.0075 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.6248 XXZZ= -33.4231 YYZZ= -53.3950 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0021 N-N= 2.368803933620D+02 E-N=-1.439711175666D+03 KE= 4.091071033895D+02 Symmetry AG KE= 1.979184622135D+02 Symmetry BG KE= 9.008427780737D+00 Symmetry AU KE= 8.800738892247D+00 Symmetry BU KE= 1.933794745030D+02 B after Tr= 0.003579 0.000000 0.000005 Rot= 0.999999 -0.000000 0.001263 -0.000000 Ang= 0.14 deg. Final structure in terms of initial Z-matrix: N N,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 Variables: B1=1.79354711 B2=1.18810896 B3=1.18820699 B4=1.18810896 B5=1.18820699 A1=112.66688659 A2=112.66638287 A3=112.66688659 A4=112.66638287 D1=180. D2=180. D3=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\N2O4\ESSELMAN\17-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\O4N2\\0,1\N,0.0153063155,0.,-0. 1466429186\N,-0.0153063155,0.,1.6466429186\O,1.0730596185,0.,2.1231536 739\O,-1.1193970586,0.,2.0857550607\O,-1.0730596185,0.,-0.6231536739\O ,1.1193970586,0.,-0.5857550607\\Version=ES64L-G16RevC.01\State=1-AG\HF =-410.3137361\RMSD=1.720e-09\RMSF=5.054e-05\Dipole=0.,0.,0.\Quadrupole =-1.9975686,2.9121812,-0.9146126,0.,-0.0174705,0.\PG=C02H [SGH(N2O4)]\ \@ The archive entry for this job was punched. CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 5 minutes 53.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 08:25:16 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" ---- O4N2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0153063155,0.,-0.1466429186 N,0,-0.0153063155,0.,1.6466429186 O,0,1.0730596185,0.,2.1231536739 O,0,-1.1193970586,0.,2.0857550607 O,0,-1.0730596185,0.,-0.6231536739 O,0,1.1193970586,0.,-0.5857550607 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7935 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1881 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1882 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.1881 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1882 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.6669 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 112.6664 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 134.6667 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.6669 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 112.6664 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 134.6667 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 180.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.015306 -0.000000 -0.146643 2 7 0 -0.015306 0.000000 1.646643 3 8 0 1.073060 -0.000000 2.123154 4 8 0 -1.119397 0.000000 2.085755 5 8 0 -1.073060 0.000000 -0.623154 6 8 0 1.119397 -0.000000 -0.585755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.793547 0.000000 3 O 2.504160 1.188109 0.000000 4 O 2.504227 1.188207 2.192776 0.000000 5 O 1.188109 2.504160 3.485403 2.709305 0.000000 6 O 1.188207 2.504227 2.709305 3.485565 2.192776 6 6 O 0.000000 Stoichiometry N2O4 Framework group C2H[SGH(N2O4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000031 0.896774 -0.000000 2 7 0 0.000031 -0.896774 -0.000000 3 8 0 1.096388 -1.354600 0.000000 4 8 0 -1.096388 -1.354705 -0.000000 5 8 0 -1.096388 1.354600 0.000000 6 8 0 1.096388 1.354705 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5712333 3.6116395 2.3306710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8803933620 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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= 162 RedAO= T EigKep= 1.65D-04 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385862/Gau-951708.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) Virtual (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (BU) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (AG) (AG) (BG) (BU) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (BU) (BG) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -410.313736147 A.U. after 1 cycles NFock= 1 Conv=0.61D-09 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 162 NOA= 23 NOB= 23 NVA= 139 NVB= 139 **** Warning!!: The largest alpha MO coefficient is 0.35458311D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=109636994. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.66D-14 8.33D-09 XBig12= 8.38D+01 8.29D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.66D-14 8.33D-09 XBig12= 6.51D+01 2.47D+00. 12 vectors produced by pass 2 Test12= 2.66D-14 8.33D-09 XBig12= 1.31D+00 4.31D-01. 12 vectors produced by pass 3 Test12= 2.66D-14 8.33D-09 XBig12= 3.10D-02 4.58D-02. 12 vectors produced by pass 4 Test12= 2.66D-14 8.33D-09 XBig12= 8.26D-04 8.96D-03. 12 vectors produced by pass 5 Test12= 2.66D-14 8.33D-09 XBig12= 5.12D-06 6.19D-04. 12 vectors produced by pass 6 Test12= 2.66D-14 8.33D-09 XBig12= 3.37D-08 4.31D-05. 7 vectors produced by pass 7 Test12= 2.66D-14 8.33D-09 XBig12= 1.41D-10 3.17D-06. 2 vectors produced by pass 8 Test12= 2.66D-14 8.33D-09 XBig12= 4.41D-13 2.07D-07. 1 vectors produced by pass 9 Test12= 2.66D-14 8.33D-09 XBig12= 1.47D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 94 with 12 vectors. Isotropic polarizability for W= 0.000000 40.34 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 (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) Virtual (AU) (BU) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (BU) (BU) (AU) (BU) (AG) (AU) (BU) (AG) (AG) (AG) (AG) (BG) (BU) (BU) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (BU) (BG) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.24313 -19.24312 -19.24310 -19.24309 -14.60876 Alpha occ. eigenvalues -- -14.60874 -1.32720 -1.29984 -1.16839 -1.15336 Alpha occ. eigenvalues -- -0.76429 -0.66134 -0.63720 -0.61923 -0.59031 Alpha occ. eigenvalues -- -0.58100 -0.57999 -0.50805 -0.40425 -0.39864 Alpha occ. eigenvalues -- -0.38889 -0.36080 -0.32702 Alpha virt. eigenvalues -- -0.13547 -0.09928 -0.08674 0.01059 0.06133 Alpha virt. eigenvalues -- 0.06713 0.06986 0.10505 0.12904 0.13280 Alpha virt. eigenvalues -- 0.13874 0.16097 0.16287 0.19685 0.21077 Alpha virt. eigenvalues -- 0.22340 0.22657 0.24373 0.24602 0.25674 Alpha virt. eigenvalues -- 0.27159 0.28367 0.29553 0.30879 0.31604 Alpha virt. eigenvalues -- 0.32403 0.33278 0.40667 0.42908 0.43266 Alpha virt. eigenvalues -- 0.50000 0.59388 0.68643 0.74249 0.74632 Alpha virt. eigenvalues -- 0.79478 0.81595 0.84555 0.90574 0.94145 Alpha virt. eigenvalues -- 0.95868 0.97100 1.00068 1.00582 1.01443 Alpha virt. eigenvalues -- 1.03674 1.04144 1.05729 1.05788 1.06064 Alpha virt. eigenvalues -- 1.09391 1.09493 1.10547 1.14483 1.14818 Alpha virt. eigenvalues -- 1.17633 1.33625 1.41509 1.43418 1.43603 Alpha virt. eigenvalues -- 1.46205 1.46628 1.50745 1.52456 1.54804 Alpha virt. eigenvalues -- 1.58850 1.61046 1.63433 1.69243 1.71280 Alpha virt. eigenvalues -- 1.84157 1.84976 1.95147 1.97942 2.03764 Alpha virt. eigenvalues -- 2.04048 2.11803 2.37204 2.39899 2.50040 Alpha virt. eigenvalues -- 2.50497 2.51044 2.56163 2.75085 2.80489 Alpha virt. eigenvalues -- 3.64074 3.67999 3.72445 4.08640 4.31993 Alpha virt. eigenvalues -- 4.37193 4.47949 4.49273 4.54348 4.69807 Alpha virt. eigenvalues -- 4.76787 4.77206 4.79271 4.87877 4.90340 Alpha virt. eigenvalues -- 4.93976 4.94145 4.94593 4.97193 4.99233 Alpha virt. eigenvalues -- 5.04731 5.18049 5.32888 5.53012 5.85415 Alpha virt. eigenvalues -- 5.94004 6.21973 6.31334 6.63498 6.63514 Alpha virt. eigenvalues -- 6.64047 6.64778 6.68296 6.69358 6.72051 Alpha virt. eigenvalues -- 6.76824 6.83991 6.87173 6.89414 6.90480 Alpha virt. eigenvalues -- 6.90662 6.98766 6.99742 7.12915 7.17819 Alpha virt. eigenvalues -- 7.18027 7.22046 7.22598 35.45827 35.51104 Alpha virt. eigenvalues -- 49.78857 49.87626 49.89864 49.98251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.253889 -0.019295 -0.088997 -0.088989 0.385518 0.385527 2 N -0.019295 6.253889 0.385518 0.385527 -0.088997 -0.088989 3 O -0.088997 0.385518 7.776878 -0.037877 0.012021 0.038576 4 O -0.088989 0.385527 -0.037877 7.776969 0.038576 0.012020 5 O 0.385518 -0.088997 0.012021 0.038576 7.776878 -0.037877 6 O 0.385527 -0.088989 0.038576 0.012020 -0.037877 7.776969 Mulliken charges: 1 1 N 0.172346 2 N 0.172346 3 O -0.086120 4 O -0.086227 5 O -0.086120 6 O -0.086227 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.172346 2 N 0.172346 3 O -0.086120 4 O -0.086227 5 O -0.086120 6 O -0.086227 APT charges: 1 1 N 1.341025 2 N 1.341025 3 O -0.670519 4 O -0.670506 5 O -0.670519 6 O -0.670506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.341025 2 N 1.341025 3 O -0.670519 4 O -0.670506 5 O -0.670519 6 O -0.670506 Electronic spatial extent (au): = 462.0381 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2075 YY= -34.7501 ZZ= -29.6033 XY= -0.0014 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6872 YY= -1.2298 ZZ= 3.9170 XY= -0.0014 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.4536 YYYY= -322.5898 ZZZZ= -22.6999 XXXY= -0.0050 XXXZ= -0.0000 YYYX= -0.0075 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -87.6248 XXZZ= -33.4231 YYZZ= -53.3950 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0021 N-N= 2.368803933620D+02 E-N=-1.439711175574D+03 KE= 4.091071034224D+02 Symmetry AG KE= 1.979184622273D+02 Symmetry BG KE= 9.008427783735D+00 Symmetry AU KE= 8.800738892911D+00 Symmetry BU KE= 1.933794745185D+02 Exact polarizability: 47.960 0.002 53.958 0.000 -0.000 19.095 Approx polarizability: 114.186 0.007 88.771 0.000 0.000 27.279 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.7549 -3.3936 -0.1017 0.0007 0.0008 0.0012 Low frequencies --- 87.2107 227.1554 293.8747 Diagonal vibrational polarizability: 6.1304440 20.2200606 2.2561104 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 AU BU AG Frequencies -- 87.2107 227.1554 293.8747 Red. masses -- 15.9949 15.9221 15.4932 Frc consts -- 0.0717 0.4841 0.7883 IR Inten -- 0.0000 0.0269 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.14 -0.00 -0.00 -0.00 -0.35 0.00 2 7 -0.00 0.00 -0.00 -0.14 -0.00 0.00 0.00 0.35 0.00 3 8 -0.00 0.00 0.50 0.06 0.49 -0.00 0.03 0.43 -0.00 4 8 0.00 0.00 -0.50 0.06 -0.49 -0.00 -0.03 0.43 -0.00 5 8 0.00 -0.00 0.50 0.06 0.49 0.00 -0.03 -0.43 -0.00 6 8 -0.00 -0.00 -0.50 0.06 -0.49 0.00 0.03 -0.43 -0.00 4 5 6 AU AG BG Frequencies -- 443.5172 497.0572 704.7484 Red. masses -- 14.5549 15.5598 14.2895 Frc consts -- 1.6869 2.2650 4.1815 IR Inten -- 16.4910 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.60 0.33 0.00 0.00 -0.00 0.00 0.65 2 7 0.00 -0.00 0.60 -0.33 -0.00 0.00 -0.00 0.00 -0.65 3 8 0.00 -0.00 -0.26 -0.22 0.39 -0.00 -0.00 -0.00 0.19 4 8 0.00 0.00 -0.26 -0.22 -0.39 -0.00 0.00 -0.00 0.19 5 8 -0.00 0.00 -0.26 0.22 -0.39 -0.00 -0.00 -0.00 -0.19 6 8 -0.00 -0.00 -0.26 0.22 0.39 -0.00 0.00 -0.00 -0.19 7 8 9 BU AG BU Frequencies -- 758.4933 842.9229 1298.0344 Red. masses -- 15.0533 15.1400 15.4334 Frc consts -- 5.1025 6.3380 15.3209 IR Inten -- 266.0389 0.0000 486.8277 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.49 -0.00 -0.00 0.46 0.00 -0.00 -0.38 0.00 2 7 -0.00 0.49 0.00 0.00 -0.46 0.00 -0.00 -0.38 -0.00 3 8 -0.29 -0.21 -0.00 0.35 0.14 -0.00 -0.39 0.16 0.00 4 8 0.29 -0.21 -0.00 -0.35 0.14 -0.00 0.39 0.16 0.00 5 8 -0.29 -0.21 0.00 -0.35 -0.14 -0.00 -0.39 0.16 -0.00 6 8 0.29 -0.21 0.00 0.35 -0.14 -0.00 0.39 0.16 -0.00 10 11 12 AG AG BU Frequencies -- 1436.8428 1764.9887 1798.2033 Red. masses -- 15.1842 14.5473 14.6157 Frc consts -- 18.4697 26.7004 27.8450 IR Inten -- 0.0000 0.0000 734.9222 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.45 0.00 0.60 -0.00 0.00 0.59 -0.00 0.00 2 7 -0.00 -0.45 0.00 -0.60 0.00 0.00 0.59 -0.00 -0.00 3 8 -0.34 0.18 0.00 0.25 -0.09 -0.00 -0.26 0.10 0.00 4 8 0.34 0.18 -0.00 0.25 0.09 -0.00 -0.26 -0.10 0.00 5 8 0.34 -0.18 0.00 -0.25 0.09 -0.00 -0.26 0.10 -0.00 6 8 -0.34 -0.18 -0.00 -0.25 -0.09 -0.00 -0.26 -0.10 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Molecular mass: 91.98581 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 274.642693 499.701365 774.344058 X 0.000046 1.000000 0.000000 Y 1.000000 -0.000046 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.31537 0.17333 0.11185 Rotational constants (GHZ): 6.57123 3.61164 2.33067 Zero-point vibrational energy 60728.7 (Joules/Mol) 14.51451 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.48 326.83 422.82 638.12 715.15 (Kelvin) 1013.98 1091.30 1212.78 1867.58 2067.30 2539.43 2587.21 Zero-point correction= 0.023130 (Hartree/Particle) Thermal correction to Energy= 0.028455 Thermal correction to Enthalpy= 0.029399 Thermal correction to Gibbs Free Energy= -0.005563 Sum of electronic and zero-point Energies= -410.290606 Sum of electronic and thermal Energies= -410.285281 Sum of electronic and thermal Enthalpies= -410.284337 Sum of electronic and thermal Free Energies= -410.319299 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.856 16.457 73.583 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.469 Rotational 0.889 2.981 24.789 Vibrational 16.078 10.496 9.325 Vibration 1 0.601 1.958 3.722 Vibration 2 0.651 1.800 1.901 Vibration 3 0.689 1.685 1.452 Vibration 4 0.803 1.375 0.816 Vibration 5 0.853 1.257 0.666 Q Log10(Q) Ln(Q) Total Bot 0.361918D+03 2.558610 5.891418 Total V=0 0.157697D+14 13.197822 30.389109 Vib (Bot) 0.178877D-09 -9.747447 -22.444325 Vib (Bot) 1 0.235869D+01 0.372671 0.858107 Vib (Bot) 2 0.868137D+00 -0.061412 -0.141406 Vib (Bot) 3 0.649348D+00 -0.187522 -0.431786 Vib (Bot) 4 0.388679D+00 -0.410409 -0.945001 Vib (Bot) 5 0.331514D+00 -0.479498 -1.104084 Vib (V=0) 0.779409D+01 0.891765 2.053365 Vib (V=0) 1 0.291110D+01 0.464058 1.068533 Vib (V=0) 2 0.150183D+01 0.176621 0.406684 Vib (V=0) 3 0.131954D+01 0.120424 0.277286 Vib (V=0) 4 0.113330D+01 0.054346 0.125136 Vib (V=0) 5 0.109992D+01 0.041360 0.095236 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346765D+08 7.540035 17.361572 Rotational 0.583474D+05 4.766022 10.974171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000101408 -0.000000000 -0.000018406 2 7 -0.000101408 0.000000000 0.000018406 3 8 0.000104300 -0.000000000 0.000034174 4 8 0.000002446 -0.000000000 -0.000017126 5 8 -0.000104300 0.000000000 -0.000034174 6 8 -0.000002446 0.000000000 0.000017126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104300 RMS 0.000050517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109250 RMS 0.000042005 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08156 R2 0.01044 0.75487 R3 0.01044 0.10439 0.75432 R4 0.01044 0.01812 0.02877 0.75487 R5 0.01044 0.02877 0.01810 0.10439 0.75432 A1 0.00765 -0.00770 -0.03747 0.02703 -0.00876 A2 0.00763 -0.03747 -0.00771 -0.00876 0.02702 A3 -0.01528 0.04518 0.04518 -0.01827 -0.01826 A4 0.00765 0.02703 -0.00876 -0.00770 -0.03747 A5 0.00763 -0.00876 0.02702 -0.03747 -0.00771 A6 -0.01528 -0.01827 -0.01826 0.04518 0.04518 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 A1 A2 A3 A4 A5 A1 0.13927 A2 -0.05063 0.13926 A3 -0.08864 -0.08864 0.17728 A4 0.02842 -0.01933 -0.00909 0.13927 A5 -0.01933 0.02841 -0.00908 -0.05063 0.13926 A6 -0.00909 -0.00908 0.01817 -0.08864 -0.08864 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 A6 D1 D2 D3 D4 A6 0.17728 D1 -0.00000 0.04016 D2 0.00000 0.00124 0.05319 D3 0.00000 0.00124 -0.05070 0.05319 D4 0.00000 -0.03768 0.00124 0.00124 0.04016 ITU= 0 Eigenvalues --- 0.00497 0.07745 0.07784 0.10389 0.14208 Eigenvalues --- 0.21833 0.22722 0.29333 0.64997 0.66094 Eigenvalues --- 0.83244 0.90982 Angle between quadratic step and forces= 52.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.66D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38931 0.00004 0.00000 0.00045 0.00045 3.38977 R2 2.24520 0.00011 0.00000 0.00014 0.00014 2.24534 R3 2.24539 -0.00001 0.00000 -0.00005 -0.00005 2.24534 R4 2.24520 0.00011 0.00000 0.00014 0.00014 2.24534 R5 2.24539 -0.00001 0.00000 -0.00005 -0.00005 2.24534 A1 1.96641 -0.00000 0.00000 -0.00004 -0.00004 1.96636 A2 1.96640 -0.00001 0.00000 -0.00004 -0.00004 1.96636 A3 2.35038 0.00002 0.00000 0.00008 0.00008 2.35046 A4 1.96641 -0.00000 0.00000 -0.00004 -0.00004 1.96636 A5 1.96640 -0.00001 0.00000 -0.00004 -0.00004 1.96636 A6 2.35038 0.00002 0.00000 0.00008 0.00008 2.35046 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-2.590635D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7935 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1881 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.1882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.1881 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.1882 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.6669 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.6664 -DE/DX = 0.0 ! ! A3 A(5,1,6) 134.6667 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6669 -DE/DX = 0.0 ! ! A5 A(1,2,4) 112.6664 -DE/DX = 0.0 ! ! A6 A(3,2,4) 134.6667 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.403376D+02 0.597742D+01 0.665077D+01 aniso 0.322849D+02 0.478413D+01 0.532306D+01 xx 0.479616D+02 0.710717D+01 0.790779D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.190948D+02 0.282956D+01 0.314831D+01 zx -0.104786D+00 -0.155277D-01 -0.172769D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.539565D+02 0.799552D+01 0.889622D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\N2O4\ESSELMAN\17-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\O4N2\\0,1\N,0.0153063155,0.,-0.1466429186\N,-0.0153063155,0 .,1.6466429186\O,1.0730596185,0.,2.1231536739\O,-1.1193970586,0.,2.085 7550607\O,-1.0730596185,0.,-0.6231536739\O,1.1193970586,0.,-0.58575506 07\\Version=ES64L-G16RevC.01\State=1-AG\HF=-410.3137361\RMSD=6.111e-10 \RMSF=5.052e-05\ZeroPoint=0.0231303\Thermal=0.0284548\ETot=-410.285281 3\HTot=-410.2843372\GTot=-410.3192987\Dipole=0.,0.,0.\DipoleDeriv=1.87 37266,0.,0.0003324,0.,0.2870156,0.,0.0001766,0.,1.8623326,1.8737266,0. ,0.0003324,0.,0.2870156,0.,0.0001766,0.,1.8623326,-0.9223501,0.,-0.490 0363,0.,-0.1434637,0.,-0.362794,0.,-0.9457429,-0.9513765,0.,0.4897039, 0.,-0.1435519,0.,0.3626174,0.,-0.9165897,-0.9223501,0.,-0.4900363,0.,- 0.1434637,0.,-0.362794,0.,-0.9457429,-0.9513765,0.,0.4897039,0.,-0.143 5519,0.,0.3626174,0.,-0.9165897\Polar=47.9615637,0.,19.0948213,-0.1047 862,0.,53.9564609\Quadrupole=-1.997569,2.9121814,-0.9146124,0.,-0.0174 684,0.\PG=C02H [SGH(N2O4)]\NImag=0\\1.15890090,0.,0.14666746,0.0120311 6,0.,0.46671166,-0.02149726,0.,0.00140996,1.15890090,0.,-0.07416432,0. ,0.,0.14666746,0.00140996,0.,-0.10402462,0.01203116,0.,0.46671166,-0.0 2463691,0.,0.02151618,-0.53743599,0.,-0.20682198,0.66650687,0.,0.01842 503,0.,0.,-0.05465235,0.,0.,0.02228115,-0.03306711,0.,0.02450470,-0.19 664399,0.,-0.21273085,0.22538640,0.,0.18628419,-0.02497651,0.,-0.02320 561,-0.55035423,0.,0.19507030,-0.12397129,0.,0.00738630,0.68085566,0., 0.01842203,0.,0.,-0.05469786,0.,0.,0.02001546,0.,0.,0.02232916,0.03137 419,0.,0.02483894,0.18489579,0.,-0.19929982,-0.01300408,0.,0.04060756, -0.20827134,0.,0.17141183,-0.53743599,0.,-0.20682198,-0.02463691,0.,0. 02151618,-0.00244493,0.,-0.01561801,0.02198226,0.,-0.01145851,0.666506 87,0.,-0.05465235,0.,0.,0.01842503,0.,0.,-0.00187772,0.,0.,-0.00419156 ,0.,0.,0.02228115,-0.19664399,0.,-0.21273085,-0.03306711,0.,0.02450470 ,-0.01561801,0.,-0.02851900,0.01255640,0.,-0.01014660,0.22538640,0.,0. 18628419,-0.55035423,0.,0.19507030,-0.02497651,0.,-0.02320561,0.021982 26,0.,0.01255640,-0.00353589,0.,0.01646395,-0.12397129,0.,0.00738630,0 .68085566,0.,-0.05469786,0.,0.,0.01842203,0.,0.,-0.00419156,0.,0.,-0.0 0187722,0.,0.,0.02001546,0.,0.,0.02232916,0.18489579,0.,-0.19929982,0. 03137419,0.,0.02483894,-0.01145851,0.,-0.01014660,0.01646395,0.,-0.027 41190,-0.01300408,0.,0.04060756,-0.20827134,0.,0.17141183\\-0.00010141 ,0.,0.00001841,0.00010141,0.,-0.00001841,-0.00010430,0.,-0.00003417,-0 .00000245,0.,0.00001713,0.00010430,0.,0.00003417,0.00000245,0.,-0.0000 1713\\\@ The archive entry for this job was punched. HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 2 minutes 46.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 08:25:27 2026.