Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634776/Gau-145210.inp" -scrdir="/scratch/webmo-5066/634776/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 145211. 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 9-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ CH3O2N formamide-N-oxide ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.48668 B2 1.18951 B3 1.09505 B4 1.02992 B5 1.03172 B6 1.37681 A1 121.495 A2 109.77451 A3 108.38479 A4 113.06235 A5 100.47218 D1 173.00088 D2 5.87009 D3 126.18949 D4 -113.16077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4867 estimate D2E/DX2 ! ! R2 R(1,5) 1.0299 estimate D2E/DX2 ! ! R3 R(1,6) 1.0317 estimate D2E/DX2 ! ! R4 R(1,7) 1.3768 estimate D2E/DX2 ! ! R5 R(2,3) 1.1895 estimate D2E/DX2 ! ! R6 R(2,4) 1.095 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.3848 estimate D2E/DX2 ! ! A2 A(2,1,6) 113.0624 estimate D2E/DX2 ! ! A3 A(2,1,7) 100.4722 estimate D2E/DX2 ! ! A4 A(5,1,6) 108.4946 estimate D2E/DX2 ! ! A5 A(5,1,7) 113.2981 estimate D2E/DX2 ! ! A6 A(6,1,7) 112.9565 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.495 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.7745 estimate D2E/DX2 ! ! A9 A(3,2,4) 128.2927 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 5.8701 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 178.871 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 126.1895 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -60.8096 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -113.1608 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 59.8401 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.486682 3 8 0 1.014276 0.000000 2.108109 4 1 0 -1.022793 0.125567 1.857157 5 1 0 0.972232 -0.099957 -0.324835 6 1 0 -0.560502 -0.766123 -0.404160 7 8 0 -0.532498 1.244764 -0.250247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.486682 0.000000 3 O 2.339418 1.189507 0.000000 4 H 2.123889 1.095045 2.056305 0.000000 5 H 1.029924 2.058353 2.435359 2.965143 0.000000 6 H 1.031723 2.115747 3.062411 2.474343 1.673123 7 O 1.376813 2.202251 3.082821 2.436009 2.019418 6 7 6 H 0.000000 7 O 2.016963 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.615868 0.561639 0.067328 2 6 0 -0.646608 -0.153479 0.391338 3 8 0 -1.609488 -0.059044 -0.300667 4 1 0 -0.483727 -0.827067 1.239201 5 1 0 0.443808 1.173530 -0.743060 6 1 0 0.963676 1.141057 0.846916 7 8 0 1.440090 -0.503221 -0.219631 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5687637 5.4275964 5.1255610 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7089046094 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 3.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.088291909 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17085 -19.09546 -14.47682 -10.32743 -1.12517 Alpha occ. eigenvalues -- -1.07138 -0.83661 -0.68458 -0.61520 -0.54201 Alpha occ. eigenvalues -- -0.49682 -0.46983 -0.42909 -0.33551 -0.25797 Alpha occ. eigenvalues -- -0.25289 Alpha virt. eigenvalues -- -0.06764 -0.02412 0.01085 0.03139 0.04506 Alpha virt. eigenvalues -- 0.06885 0.07554 0.08569 0.11718 0.14439 Alpha virt. eigenvalues -- 0.16402 0.17732 0.18016 0.19907 0.21080 Alpha virt. eigenvalues -- 0.21750 0.25075 0.25841 0.26657 0.28510 Alpha virt. eigenvalues -- 0.29334 0.37440 0.40000 0.45129 0.49228 Alpha virt. eigenvalues -- 0.51596 0.55325 0.56521 0.61733 0.64032 Alpha virt. eigenvalues -- 0.67389 0.71432 0.72620 0.77469 0.78780 Alpha virt. eigenvalues -- 0.84738 1.00355 1.03732 1.04489 1.06607 Alpha virt. eigenvalues -- 1.08262 1.11673 1.13109 1.18768 1.21589 Alpha virt. eigenvalues -- 1.25072 1.29408 1.39661 1.44283 1.48939 Alpha virt. eigenvalues -- 1.53921 1.56137 1.57623 1.59765 1.66659 Alpha virt. eigenvalues -- 1.69395 1.73941 1.76972 1.81739 1.89082 Alpha virt. eigenvalues -- 2.00461 2.06838 2.14687 2.24188 2.27574 Alpha virt. eigenvalues -- 2.29861 2.38040 2.40533 2.50387 2.52272 Alpha virt. eigenvalues -- 2.57746 2.69109 2.73766 2.78347 2.86639 Alpha virt. eigenvalues -- 3.20241 3.24314 3.28363 3.37642 3.43112 Alpha virt. eigenvalues -- 3.68249 3.88815 4.23850 4.58724 4.67794 Alpha virt. eigenvalues -- 4.91191 4.93588 4.98541 4.99289 5.01416 Alpha virt. eigenvalues -- 5.02794 5.14641 5.17126 5.33182 5.75908 Alpha virt. eigenvalues -- 5.96946 6.74539 6.77850 6.82448 6.84612 Alpha virt. eigenvalues -- 6.96512 7.05682 7.08005 7.15111 7.16888 Alpha virt. eigenvalues -- 7.30127 24.00011 35.47629 49.89398 49.95752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.508446 0.194904 -0.048792 -0.078618 0.237641 0.280415 2 C 0.194904 4.722487 0.412170 0.429368 -0.029187 0.002372 3 O -0.048792 0.412170 7.986806 -0.043777 0.029328 -0.000599 4 H -0.078618 0.429368 -0.043777 0.535908 0.010127 -0.002080 5 H 0.237641 -0.029187 0.029328 0.010127 0.593554 -0.077843 6 H 0.280415 0.002372 -0.000599 -0.002080 -0.077843 0.613061 7 O 0.046348 0.011835 -0.005970 0.007868 -0.039604 -0.068430 7 1 N 0.046348 2 C 0.011835 3 O -0.005970 4 H 0.007868 5 H -0.039604 6 H -0.068430 7 O 8.504783 Mulliken charges: 1 1 N -0.140345 2 C 0.256052 3 O -0.329166 4 H 0.141203 5 H 0.275983 6 H 0.253104 7 O -0.456831 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.388742 2 C 0.397255 3 O -0.329166 7 O -0.456831 Electronic spatial extent (au): = 256.9048 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5794 Y= 3.4554 Z= 2.3120 Tot= 4.1977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2224 YY= -20.8164 ZZ= -21.2753 XY= 4.2428 XZ= -0.1345 YZ= -0.8325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4511 YY= 3.9550 ZZ= 3.4960 XY= 4.2428 XZ= -0.1345 YZ= -0.8325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7048 YYY= 5.3949 ZZZ= 1.6047 XYY= 1.0141 XXY= 5.1684 XXZ= 3.6569 XZZ= -0.0621 YZZ= 2.1188 YYZ= 0.4688 XYZ= 0.7837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -241.5273 YYYY= -49.2684 ZZZZ= -39.1263 XXXY= 4.9631 XXXZ= 1.3520 YYYX= 4.7506 YYYZ= -0.5651 ZZZX= 1.7630 ZZZY= -1.3772 XXYY= -42.8013 XXZZ= -42.8667 YYZZ= -12.4754 XXYZ= 1.4797 YYXZ= 0.3436 ZZXY= 3.5934 N-N= 1.197089046094D+02 E-N=-8.157268013717D+02 KE= 2.442782922023D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000028417 -0.000039553 -0.000162742 2 6 -0.000047682 0.000005217 0.000202036 3 8 0.000055745 0.000006203 0.000035122 4 1 0.000025005 0.000014307 -0.000055614 5 1 0.000007908 -0.000029353 -0.000008690 6 1 0.000023215 0.000008826 -0.000031732 7 8 -0.000035773 0.000034352 0.000021620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202036 RMS 0.000063931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181546 RMS 0.000051892 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00545 0.00606 0.07561 0.08285 0.16000 Eigenvalues --- 0.16000 0.16000 0.22028 0.22631 0.33816 Eigenvalues --- 0.34236 0.42519 0.42792 0.49689 1.10277 RFO step: Lambda=-2.89248781D-07 EMin= 5.45150309D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074712 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80942 0.00018 0.00000 0.00054 0.00054 2.80996 R2 1.94627 0.00001 0.00000 0.00003 0.00003 1.94631 R3 1.94967 -0.00001 0.00000 -0.00002 -0.00002 1.94966 R4 2.60180 0.00004 0.00000 0.00008 0.00008 2.60188 R5 2.24784 0.00007 0.00000 0.00006 0.00006 2.24790 R6 2.06934 -0.00004 0.00000 -0.00012 -0.00012 2.06922 A1 1.89167 0.00000 0.00000 0.00002 0.00002 1.89170 A2 1.97331 0.00006 0.00000 0.00032 0.00032 1.97363 A3 1.75357 -0.00006 0.00000 -0.00027 -0.00027 1.75330 A4 1.89359 -0.00003 0.00000 -0.00021 -0.00021 1.89338 A5 1.97743 0.00003 0.00000 0.00023 0.00023 1.97765 A6 1.97146 0.00000 0.00000 -0.00007 -0.00007 1.97139 A7 2.12049 0.00003 0.00000 0.00005 0.00005 2.12054 A8 1.91593 -0.00006 0.00000 -0.00050 -0.00050 1.91542 A9 2.23913 0.00003 0.00000 0.00007 0.00007 2.23920 D1 0.10245 0.00001 0.00000 0.00089 0.00089 0.10334 D2 3.12189 -0.00001 0.00000 -0.00209 -0.00209 3.11980 D3 2.20242 0.00001 0.00000 0.00084 0.00084 2.20326 D4 -1.06133 -0.00001 0.00000 -0.00213 -0.00213 -1.06346 D5 -1.97503 -0.00000 0.00000 0.00075 0.00075 -1.97428 D6 1.04441 -0.00002 0.00000 -0.00222 -0.00222 1.04218 Item Value Threshold Converged? Maximum Force 0.000182 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.002077 0.000006 NO RMS Displacement 0.000747 0.000004 NO Predicted change in Energy=-1.445428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000003 -0.000233 -0.000083 2 6 0 0.000023 -0.000734 1.486883 3 8 0 1.014303 0.000145 2.108362 4 1 0 -1.022650 0.126666 1.856879 5 1 0 0.972249 -0.099899 -0.324997 6 1 0 -0.560254 -0.766238 -0.404792 7 8 0 -0.532952 1.244543 -0.249546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.486966 0.000000 3 O 2.339734 1.189539 0.000000 4 H 2.123726 1.094983 2.056314 0.000000 5 H 1.029940 2.058632 2.435778 2.965052 0.000000 6 H 1.031714 2.116209 3.063090 2.475125 1.673003 7 O 1.376857 2.202264 3.082573 2.434436 2.019616 6 7 6 H 0.000000 7 O 2.016950 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.616109 0.561834 0.067162 2 6 0 -0.646734 -0.153006 0.391655 3 8 0 -1.609529 -0.059165 -0.300603 4 1 0 -0.482785 -0.827868 1.238219 5 1 0 0.444054 1.173647 -0.743307 6 1 0 0.964497 1.141413 0.846360 7 8 0 1.439763 -0.503585 -0.219564 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5570168 5.4280198 5.1253602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7039172085 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 3.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634776/Gau-145211.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000107 -0.000045 0.000055 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.088291830 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000038127 -0.000058529 -0.000148851 2 6 0.000057962 0.000272042 0.000174196 3 8 -0.000017140 -0.000103216 -0.000024613 4 1 -0.000027276 -0.000089441 -0.000019091 5 1 -0.000002209 0.000005094 0.000004588 6 1 0.000012274 0.000011762 -0.000004962 7 8 0.000014516 -0.000037712 0.000018734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272042 RMS 0.000086673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130467 RMS 0.000046391 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 7.88D-08 DEPred=-1.45D-07 R=-5.45D-01 Trust test=-5.45D-01 RLast= 4.09D-03 DXMaxT set to 5.00D-02 ITU= -1 0 Eigenvalues --- 0.00474 0.04162 0.07569 0.07968 0.09842 Eigenvalues --- 0.16000 0.16032 0.19967 0.22190 0.26982 Eigenvalues --- 0.34429 0.42519 0.42802 0.50281 1.10155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.56302713D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60811 0.39189 Iteration 1 RMS(Cart)= 0.00083448 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80996 0.00013 -0.00021 0.00126 0.00105 2.81101 R2 1.94631 -0.00000 -0.00001 0.00006 0.00005 1.94635 R3 1.94966 -0.00001 0.00001 -0.00005 -0.00004 1.94962 R4 2.60188 -0.00004 -0.00003 0.00014 0.00010 2.60199 R5 2.24790 -0.00003 -0.00002 0.00011 0.00009 2.24799 R6 2.06922 0.00001 0.00005 -0.00023 -0.00019 2.06903 A1 1.89170 -0.00001 -0.00001 0.00003 0.00003 1.89172 A2 1.97363 0.00002 -0.00013 0.00072 0.00059 1.97423 A3 1.75330 -0.00002 0.00010 -0.00060 -0.00049 1.75281 A4 1.89338 -0.00000 0.00008 -0.00043 -0.00035 1.89303 A5 1.97765 0.00001 -0.00009 0.00047 0.00038 1.97803 A6 1.97139 0.00000 0.00003 -0.00014 -0.00011 1.97128 A7 2.12054 0.00000 -0.00002 0.00035 0.00033 2.12087 A8 1.91542 -0.00002 0.00020 -0.00072 -0.00052 1.91490 A9 2.23920 0.00003 -0.00003 0.00060 0.00057 2.23977 D1 0.10334 -0.00007 -0.00035 -0.00238 -0.00273 0.10061 D2 3.11980 0.00005 0.00082 -0.00058 0.00024 3.12004 D3 2.20326 -0.00006 -0.00033 -0.00244 -0.00277 2.20049 D4 -1.06346 0.00006 0.00083 -0.00064 0.00020 -1.06326 D5 -1.97428 -0.00006 -0.00029 -0.00264 -0.00293 -1.97721 D6 1.04218 0.00006 0.00087 -0.00083 0.00004 1.04223 Item Value Threshold Converged? Maximum Force 0.000130 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.002184 0.000006 NO RMS Displacement 0.000834 0.000004 NO Predicted change in Energy=-3.783704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000004 -0.000205 -0.000261 2 6 0 0.000217 0.000163 1.487261 3 8 0 1.014416 -0.001010 2.108965 4 1 0 -1.022580 0.127185 1.856746 5 1 0 0.972256 -0.099722 -0.325277 6 1 0 -0.559853 -0.766457 -0.405006 7 8 0 -0.533737 1.244296 -0.249724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.487522 0.000000 3 O 2.340487 1.189586 0.000000 4 H 2.123762 1.094883 2.056551 0.000000 5 H 1.029965 2.059158 2.436607 2.965145 0.000000 6 H 1.031694 2.117087 3.063377 2.475527 1.672798 7 O 1.376912 2.202292 3.083987 2.433951 2.019928 6 7 6 H 0.000000 7 O 2.016909 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.616293 0.561810 0.068121 2 6 0 -0.646709 -0.154818 0.390593 3 8 0 -1.610359 -0.058083 -0.300158 4 1 0 -0.482225 -0.831072 1.235811 5 1 0 0.444215 1.175361 -0.741059 6 1 0 0.964439 1.140046 0.848397 7 8 0 1.440331 -0.502929 -0.220286 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5753774 5.4246166 5.1216870 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6856627823 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 3.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634776/Gau-145211.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001141 -0.000034 -0.000030 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.088291900 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006125 0.000047969 0.000071768 2 6 0.000148435 -0.000135962 -0.000016535 3 8 -0.000158518 0.000050422 -0.000150027 4 1 -0.000035899 0.000027890 0.000021926 5 1 -0.000009821 0.000049173 0.000016152 6 1 -0.000009086 -0.000010369 0.000059720 7 8 0.000071015 -0.000029123 -0.000003005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158518 RMS 0.000073497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213580 RMS 0.000068642 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.97D-08 DEPred=-3.78D-07 R= 1.84D-01 Trust test= 1.84D-01 RLast= 5.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 Eigenvalues --- 0.00567 0.04692 0.07548 0.08544 0.11667 Eigenvalues --- 0.16010 0.16745 0.20693 0.23008 0.28095 Eigenvalues --- 0.34473 0.42533 0.42843 0.50571 1.16742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.70307911D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36247 0.24395 0.39358 Iteration 1 RMS(Cart)= 0.00066690 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81101 -0.00014 -0.00088 0.00029 -0.00059 2.81042 R2 1.94635 -0.00002 -0.00004 -0.00000 -0.00004 1.94631 R3 1.94962 -0.00001 0.00003 -0.00003 -0.00000 1.94962 R4 2.60199 -0.00005 -0.00010 -0.00001 -0.00011 2.60187 R5 2.24799 -0.00021 -0.00008 -0.00005 -0.00013 2.24786 R6 2.06903 0.00004 0.00017 -0.00002 0.00015 2.06918 A1 1.89172 -0.00001 -0.00003 -0.00004 -0.00007 1.89165 A2 1.97423 -0.00008 -0.00051 0.00008 -0.00042 1.97380 A3 1.75281 0.00004 0.00042 -0.00015 0.00027 1.75308 A4 1.89303 0.00005 0.00030 0.00000 0.00031 1.89334 A5 1.97803 -0.00004 -0.00033 -0.00004 -0.00037 1.97766 A6 1.97128 0.00004 0.00010 0.00014 0.00024 1.97152 A7 2.12087 -0.00008 -0.00023 -0.00005 -0.00028 2.12059 A8 1.91490 0.00004 0.00053 -0.00020 0.00033 1.91524 A9 2.23977 0.00003 -0.00039 0.00025 -0.00014 2.23963 D1 0.10061 0.00002 0.00139 0.00002 0.00142 0.10202 D2 3.12004 -0.00003 0.00067 0.00004 0.00071 3.12075 D3 2.20049 0.00002 0.00144 0.00005 0.00149 2.20198 D4 -1.06326 -0.00003 0.00071 0.00006 0.00078 -1.06248 D5 -1.97721 0.00006 0.00157 0.00016 0.00173 -1.97548 D6 1.04223 0.00001 0.00085 0.00017 0.00102 1.04325 Item Value Threshold Converged? Maximum Force 0.000214 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.001498 0.000006 NO RMS Displacement 0.000667 0.000004 NO Predicted change in Energy=-1.847018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000037 -0.000179 -0.000165 2 6 0 0.000098 -0.000103 1.487045 3 8 0 1.014375 -0.000232 2.108486 4 1 0 -1.022728 0.126393 1.856865 5 1 0 0.972215 -0.099892 -0.325072 6 1 0 -0.560223 -0.766302 -0.404689 7 8 0 -0.532985 1.244564 -0.249766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.487210 0.000000 3 O 2.339966 1.189516 0.000000 4 H 2.123789 1.094962 2.056486 0.000000 5 H 1.029942 2.058820 2.435963 2.965106 0.000000 6 H 1.031694 2.116525 3.063049 2.474963 1.672963 7 O 1.376852 2.202245 3.083049 2.434759 2.019619 6 7 6 H 0.000000 7 O 2.017009 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.616181 0.561810 0.067508 2 6 0 -0.646730 -0.153775 0.391215 3 8 0 -1.609784 -0.058757 -0.300484 4 1 0 -0.482853 -0.828374 1.237975 5 1 0 0.444115 1.174108 -0.742594 6 1 0 0.964309 1.140985 0.847094 7 8 0 1.439976 -0.503335 -0.219807 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5636505 5.4268131 5.1242039 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6982413423 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 3.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634776/Gau-145211.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000779 0.000034 0.000019 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.088292089 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007816 0.000005387 -0.000014422 2 6 0.000031295 0.000004782 0.000019412 3 8 -0.000029880 -0.000001715 -0.000021628 4 1 -0.000006921 -0.000000212 0.000002428 5 1 -0.000002971 0.000004842 0.000003098 6 1 -0.000004988 0.000001306 0.000004430 7 8 0.000005649 -0.000014388 0.000006682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031295 RMS 0.000012847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036755 RMS 0.000009486 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.89D-07 DEPred=-1.85D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.24D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 Eigenvalues --- 0.00575 0.04864 0.07593 0.08599 0.12207 Eigenvalues --- 0.16002 0.16295 0.20857 0.22723 0.28287 Eigenvalues --- 0.34313 0.42549 0.42779 0.49866 1.09130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.95013389D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93220 0.03602 0.01155 0.02022 Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81042 0.00000 -0.00000 0.00001 0.00000 2.81042 R2 1.94631 -0.00000 0.00000 -0.00001 -0.00001 1.94630 R3 1.94962 0.00000 0.00000 -0.00000 -0.00000 1.94962 R4 2.60187 -0.00002 0.00000 -0.00003 -0.00003 2.60184 R5 2.24786 -0.00004 0.00000 -0.00004 -0.00003 2.24783 R6 2.06918 0.00001 -0.00000 0.00002 0.00002 2.06920 A1 1.89165 0.00000 0.00000 0.00001 0.00001 1.89167 A2 1.97380 -0.00001 0.00000 -0.00003 -0.00003 1.97377 A3 1.75308 -0.00001 0.00000 -0.00005 -0.00004 1.75303 A4 1.89334 0.00001 -0.00001 0.00006 0.00006 1.89340 A5 1.97766 0.00000 0.00001 -0.00001 0.00000 1.97766 A6 1.97152 0.00000 -0.00001 0.00001 -0.00001 1.97151 A7 2.12059 -0.00000 0.00001 -0.00003 -0.00002 2.12057 A8 1.91524 0.00000 0.00000 0.00000 0.00001 1.91524 A9 2.23963 0.00000 -0.00001 0.00002 0.00001 2.23964 D1 0.10202 -0.00000 -0.00003 -0.00004 -0.00006 0.10196 D2 3.12075 -0.00000 -0.00001 -0.00004 -0.00005 3.12070 D3 2.20198 0.00000 -0.00003 0.00003 -0.00000 2.20197 D4 -1.06248 0.00000 -0.00002 0.00003 0.00001 -1.06247 D5 -1.97548 -0.00000 -0.00004 -0.00001 -0.00005 -1.97553 D6 1.04325 -0.00000 -0.00003 -0.00001 -0.00003 1.04321 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.743922D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000020 -0.000187 -0.000174 2 6 0 0.000097 -0.000096 1.487037 3 8 0 1.014363 -0.000249 2.108462 4 1 0 -1.022739 0.126419 1.856856 5 1 0 0.972231 -0.099867 -0.325078 6 1 0 -0.560229 -0.766308 -0.404668 7 8 0 -0.532987 1.244538 -0.249731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.487211 0.000000 3 O 2.339940 1.189498 0.000000 4 H 2.123803 1.094972 2.056486 0.000000 5 H 1.029937 2.058825 2.435942 2.965121 0.000000 6 H 1.031694 2.116506 3.063007 2.474948 1.672995 7 O 1.376835 2.202194 3.082996 2.434699 2.019600 6 7 6 H 0.000000 7 O 2.016991 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.616181 0.561814 0.067533 2 6 0 -0.646717 -0.153816 0.391196 3 8 0 -1.609762 -0.058724 -0.300476 4 1 0 -0.482825 -0.828499 1.237899 5 1 0 0.444119 1.174148 -0.742536 6 1 0 0.964295 1.140906 0.847188 7 8 0 1.439943 -0.503320 -0.219832 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5637852 5.4269928 5.1243531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6995059585 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 3.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634776/Gau-145211.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000001 0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.088292091 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003957 0.000000997 -0.000005372 2 6 0.000008412 0.000000609 0.000006977 3 8 -0.000004322 0.000000309 -0.000001213 4 1 -0.000001163 -0.000001014 -0.000001363 5 1 -0.000001077 0.000000240 0.000001114 6 1 0.000000127 -0.000000068 -0.000000367 7 8 0.000001982 -0.000001072 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008412 RMS 0.000003067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004404 RMS 0.000001801 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.67D-09 DEPred=-1.74D-09 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 Eigenvalues --- 0.00594 0.04861 0.07534 0.08964 0.11698 Eigenvalues --- 0.15696 0.16292 0.21074 0.23963 0.29337 Eigenvalues --- 0.33995 0.42339 0.42589 0.48582 1.02419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.73224552D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.93536394D-03 Quartic linear search produced a step of -0.00227. Iteration 1 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81042 0.00000 -0.00000 0.00002 0.00002 2.81044 R2 1.94630 -0.00000 0.00000 -0.00000 -0.00000 1.94629 R3 1.94962 0.00000 0.00000 -0.00000 -0.00000 1.94962 R4 2.60184 -0.00000 0.00000 -0.00001 -0.00001 2.60183 R5 2.24783 -0.00000 0.00000 -0.00001 -0.00001 2.24782 R6 2.06920 0.00000 -0.00000 0.00000 0.00000 2.06920 A1 1.89167 -0.00000 -0.00000 -0.00001 -0.00001 1.89166 A2 1.97377 0.00000 0.00000 0.00001 0.00001 1.97378 A3 1.75303 0.00000 0.00000 -0.00001 -0.00001 1.75302 A4 1.89340 0.00000 -0.00000 0.00001 0.00001 1.89341 A5 1.97766 -0.00000 -0.00000 -0.00001 -0.00001 1.97766 A6 1.97151 0.00000 0.00000 0.00001 0.00001 1.97152 A7 2.12057 0.00000 0.00000 0.00001 0.00001 2.12058 A8 1.91524 -0.00000 -0.00000 -0.00002 -0.00002 1.91522 A9 2.23964 0.00000 -0.00000 0.00001 0.00001 2.23965 D1 0.10196 -0.00000 0.00000 0.00007 0.00007 0.10202 D2 3.12070 0.00000 0.00000 0.00008 0.00008 3.12078 D3 2.20197 -0.00000 0.00000 0.00007 0.00007 2.20205 D4 -1.06247 0.00000 -0.00000 0.00008 0.00008 -1.06238 D5 -1.97553 0.00000 0.00000 0.00008 0.00008 -1.97545 D6 1.04321 0.00000 0.00000 0.00009 0.00009 1.04330 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.712481D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000025 -0.000190 -0.000180 2 6 0 0.000105 -0.000093 1.487043 3 8 0 1.014365 -0.000197 2.108469 4 1 0 -1.022745 0.126366 1.856848 5 1 0 0.972222 -0.099891 -0.325081 6 1 0 -0.560257 -0.766295 -0.404672 7 8 0 -0.532950 1.244551 -0.249723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.487223 0.000000 3 O 2.339954 1.189493 0.000000 4 H 2.123800 1.094974 2.056489 0.000000 5 H 1.029935 2.058827 2.435956 2.965114 0.000000 6 H 1.031694 2.116520 3.063040 2.474917 1.672998 7 O 1.376830 2.202191 3.082961 2.434724 2.019591 6 7 6 H 0.000000 7 O 2.016992 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.616200 0.561822 0.067491 2 6 0 -0.646726 -0.153754 0.391220 3 8 0 -1.609751 -0.058761 -0.300483 4 1 0 -0.482846 -0.828303 1.238035 5 1 0 0.444142 1.174085 -0.742631 6 1 0 0.964338 1.140969 0.847093 7 8 0 1.439916 -0.503362 -0.219799 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5629453 5.4270449 5.1244002 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6995765066 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 3.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634776/Gau-145211.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000052 -0.000000 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.088292091 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000957 0.000000332 0.000000262 2 6 -0.000002391 0.000000063 -0.000000484 3 8 0.000001062 -0.000000174 0.000000601 4 1 0.000000327 0.000000228 0.000000171 5 1 0.000000512 -0.000000564 -0.000000804 6 1 0.000000125 0.000000062 -0.000000121 7 8 -0.000000593 0.000000053 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001243 RMS 0.000000518 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.48D-10 DEPred=-2.71D-10 R= 9.14D-01 Trust test= 9.14D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 Eigenvalues --- 0.00659 0.04857 0.07635 0.09413 0.11374 Eigenvalues --- 0.16001 0.16339 0.20917 0.24208 0.29231 Eigenvalues --- 0.33975 0.42570 0.42921 0.48203 1.02854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.94513290D-11. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.59417989D-03 Quartic linear search produced a step of -0.13076. Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81044 0.00000 -0.00000 0.00000 0.00000 2.81045 R2 1.94629 0.00000 0.00000 0.00000 0.00000 1.94630 R3 1.94962 -0.00000 0.00000 -0.00000 -0.00000 1.94962 R4 2.60183 0.00000 0.00000 -0.00000 0.00000 2.60183 R5 2.24782 0.00000 0.00000 -0.00000 0.00000 2.24782 R6 2.06920 -0.00000 -0.00000 -0.00000 -0.00000 2.06920 A1 1.89166 0.00000 0.00000 0.00000 0.00001 1.89166 A2 1.97378 -0.00000 -0.00000 -0.00000 -0.00000 1.97378 A3 1.75302 -0.00000 0.00000 -0.00000 -0.00000 1.75302 A4 1.89341 -0.00000 -0.00000 -0.00000 -0.00000 1.89340 A5 1.97766 0.00000 0.00000 0.00000 0.00000 1.97766 A6 1.97152 -0.00000 -0.00000 -0.00000 -0.00000 1.97152 A7 2.12058 -0.00000 -0.00000 0.00000 -0.00000 2.12058 A8 1.91522 0.00000 0.00000 -0.00000 0.00000 1.91522 A9 2.23965 -0.00000 -0.00000 0.00000 -0.00000 2.23965 D1 0.10202 0.00000 -0.00001 0.00000 -0.00000 0.10202 D2 3.12078 -0.00000 -0.00001 0.00000 -0.00001 3.12077 D3 2.20205 0.00000 -0.00001 0.00000 -0.00001 2.20204 D4 -1.06238 0.00000 -0.00001 0.00000 -0.00001 -1.06239 D5 -1.97545 -0.00000 -0.00001 0.00000 -0.00001 -1.97546 D6 1.04330 -0.00000 -0.00001 -0.00000 -0.00001 1.04329 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.491508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000023 -0.000190 -0.000180 2 6 0 0.000104 -0.000093 1.487044 3 8 0 1.014364 -0.000202 2.108471 4 1 0 -1.022745 0.126373 1.856848 5 1 0 0.972224 -0.099891 -0.325085 6 1 0 -0.560254 -0.766296 -0.404672 7 8 0 -0.532955 1.244549 -0.249721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.487224 0.000000 3 O 2.339954 1.189494 0.000000 4 H 2.123801 1.094974 2.056489 0.000000 5 H 1.029936 2.058832 2.435962 2.965119 0.000000 6 H 1.031694 2.116520 3.063039 2.474920 1.672996 7 O 1.376831 2.202190 3.082964 2.434717 2.019594 6 7 6 H 0.000000 7 O 2.016991 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.616199 0.561822 0.067496 2 6 0 -0.646725 -0.153762 0.391217 3 8 0 -1.609753 -0.058756 -0.300482 4 1 0 -0.482842 -0.828328 1.238017 5 1 0 0.444145 1.174099 -0.742617 6 1 0 0.964337 1.140959 0.847106 7 8 0 1.439917 -0.503359 -0.219803 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5629776 5.4270414 5.1243935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6995371723 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 3.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634776/Gau-145211.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.088292091 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000052 0.000000066 0.000000201 2 6 -0.000000282 0.000000026 -0.000000347 3 8 0.000000068 -0.000000104 0.000000170 4 1 0.000000071 0.000000016 -0.000000032 5 1 0.000000025 -0.000000016 -0.000000054 6 1 0.000000040 0.000000020 -0.000000065 7 8 0.000000027 -0.000000009 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000347 RMS 0.000000125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000087 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.26D-11 DEPred=-1.49D-11 R= 8.46D-01 Trust test= 8.46D-01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 Eigenvalues --- 0.00700 0.04865 0.07637 0.09224 0.11425 Eigenvalues --- 0.15478 0.16237 0.19834 0.25082 0.29126 Eigenvalues --- 0.33978 0.42570 0.42917 0.48608 1.03009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.65805135D-13. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.99664953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81045 -0.00000 0.00000 -0.00000 -0.00000 2.81044 R2 1.94630 0.00000 0.00000 0.00000 0.00000 1.94630 R3 1.94962 0.00000 0.00000 0.00000 0.00000 1.94962 R4 2.60183 -0.00000 0.00000 -0.00000 -0.00000 2.60183 R5 2.24782 0.00000 0.00000 0.00000 0.00000 2.24782 R6 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A1 1.89166 0.00000 0.00000 0.00000 0.00000 1.89166 A2 1.97378 0.00000 0.00000 0.00000 0.00000 1.97378 A3 1.75302 -0.00000 0.00000 -0.00000 -0.00000 1.75302 A4 1.89340 -0.00000 0.00000 -0.00000 -0.00000 1.89340 A5 1.97766 0.00000 0.00000 0.00000 0.00000 1.97766 A6 1.97152 0.00000 0.00000 0.00000 0.00000 1.97152 A7 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A8 1.91522 -0.00000 0.00000 -0.00000 -0.00000 1.91522 A9 2.23965 -0.00000 0.00000 -0.00000 -0.00000 2.23965 D1 0.10202 -0.00000 0.00000 -0.00000 -0.00000 0.10202 D2 3.12077 -0.00000 0.00000 -0.00000 -0.00000 3.12077 D3 2.20204 0.00000 0.00000 -0.00000 -0.00000 2.20204 D4 -1.06239 -0.00000 0.00000 -0.00000 -0.00000 -1.06240 D5 -1.97546 -0.00000 0.00000 -0.00000 -0.00000 -1.97546 D6 1.04329 -0.00000 0.00000 -0.00000 -0.00000 1.04329 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.869781D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0299 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0317 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3768 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1895 -DE/DX = 0.0 ! ! R6 R(2,4) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.3842 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.089 -DE/DX = 0.0 ! ! A3 A(2,1,7) 100.4407 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.484 -DE/DX = 0.0 ! ! A5 A(5,1,7) 113.3116 -DE/DX = 0.0 ! ! A6 A(6,1,7) 112.9597 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5002 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.7342 -DE/DX = 0.0 ! ! A9 A(3,2,4) 128.3225 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 5.8453 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 178.8068 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 126.1678 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -60.8707 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -113.1854 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 59.7762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000023 -0.000190 -0.000180 2 6 0 0.000104 -0.000093 1.487044 3 8 0 1.014364 -0.000202 2.108471 4 1 0 -1.022745 0.126373 1.856848 5 1 0 0.972224 -0.099891 -0.325085 6 1 0 -0.560254 -0.766296 -0.404672 7 8 0 -0.532955 1.244549 -0.249721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.487224 0.000000 3 O 2.339954 1.189494 0.000000 4 H 2.123801 1.094974 2.056489 0.000000 5 H 1.029936 2.058832 2.435962 2.965119 0.000000 6 H 1.031694 2.116520 3.063039 2.474920 1.672996 7 O 1.376831 2.202190 3.082964 2.434717 2.019594 6 7 6 H 0.000000 7 O 2.016991 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.616199 0.561822 0.067496 2 6 0 -0.646725 -0.153762 0.391217 3 8 0 -1.609753 -0.058756 -0.300482 4 1 0 -0.482842 -0.828328 1.238017 5 1 0 0.444145 1.174099 -0.742617 6 1 0 0.964337 1.140959 0.847106 7 8 0 1.439917 -0.503359 -0.219803 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5629776 5.4270414 5.1243935 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17087 -19.09547 -14.47678 -10.32744 -1.12511 Alpha occ. eigenvalues -- -1.07136 -0.83653 -0.68454 -0.61511 -0.54193 Alpha occ. eigenvalues -- -0.49683 -0.46979 -0.42911 -0.33553 -0.25797 Alpha occ. eigenvalues -- -0.25289 Alpha virt. eigenvalues -- -0.06761 -0.02410 0.01089 0.03139 0.04505 Alpha virt. eigenvalues -- 0.06880 0.07554 0.08569 0.11719 0.14437 Alpha virt. eigenvalues -- 0.16401 0.17733 0.18013 0.19899 0.21078 Alpha virt. eigenvalues -- 0.21750 0.25073 0.25841 0.26655 0.28508 Alpha virt. eigenvalues -- 0.29333 0.37436 0.39995 0.45134 0.49238 Alpha virt. eigenvalues -- 0.51594 0.55332 0.56517 0.61739 0.64030 Alpha virt. eigenvalues -- 0.67390 0.71443 0.72625 0.77470 0.78777 Alpha virt. eigenvalues -- 0.84746 1.00358 1.03730 1.04485 1.06606 Alpha virt. eigenvalues -- 1.08253 1.11673 1.13110 1.18773 1.21571 Alpha virt. eigenvalues -- 1.25058 1.29385 1.39671 1.44292 1.48931 Alpha virt. eigenvalues -- 1.53925 1.56135 1.57620 1.59765 1.66671 Alpha virt. eigenvalues -- 1.69408 1.73914 1.76962 1.81714 1.89080 Alpha virt. eigenvalues -- 2.00455 2.06860 2.14689 2.24202 2.27595 Alpha virt. eigenvalues -- 2.29870 2.38059 2.40531 2.50388 2.52249 Alpha virt. eigenvalues -- 2.57736 2.69111 2.73749 2.78334 2.86647 Alpha virt. eigenvalues -- 3.20211 3.24315 3.28348 3.37650 3.43130 Alpha virt. eigenvalues -- 3.68255 3.88815 4.23845 4.58713 4.67720 Alpha virt. eigenvalues -- 4.91181 4.93580 4.98541 4.99283 5.01411 Alpha virt. eigenvalues -- 5.02787 5.14644 5.17121 5.33150 5.75904 Alpha virt. eigenvalues -- 5.96937 6.74536 6.77845 6.82442 6.84615 Alpha virt. eigenvalues -- 6.96509 7.05677 7.08028 7.15104 7.16889 Alpha virt. eigenvalues -- 7.30124 24.00001 35.47630 49.89394 49.95751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.509169 0.194813 -0.048853 -0.078694 0.237466 0.280402 2 C 0.194813 4.722602 0.412124 0.429393 -0.029135 0.002397 3 O -0.048853 0.412124 7.986747 -0.043751 0.029317 -0.000579 4 H -0.078694 0.429393 -0.043751 0.535828 0.010129 -0.002073 5 H 0.237466 -0.029135 0.029317 0.010129 0.593642 -0.077831 6 H 0.280402 0.002397 -0.000579 -0.002073 -0.077831 0.612979 7 O 0.045928 0.011854 -0.005926 0.007907 -0.039516 -0.068371 7 1 N 0.045928 2 C 0.011854 3 O -0.005926 4 H 0.007907 5 H -0.039516 6 H -0.068371 7 O 8.505034 Mulliken charges: 1 1 N -0.140231 2 C 0.255954 3 O -0.329080 4 H 0.141262 5 H 0.275928 6 H 0.253076 7 O -0.456910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.388773 2 C 0.397216 3 O -0.329080 7 O -0.456910 Electronic spatial extent (au): = 256.9362 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5779 Y= 3.4541 Z= 2.3124 Tot= 4.1966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2200 YY= -20.8143 ZZ= -21.2772 XY= 4.2454 XZ= -0.1309 YZ= -0.8332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4495 YY= 3.9562 ZZ= 3.4933 XY= 4.2454 XZ= -0.1309 YZ= -0.8332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6987 YYY= 5.3946 ZZZ= 1.6041 XYY= 1.0160 XXY= 5.1703 XXZ= 3.6591 XZZ= -0.0602 YZZ= 2.1186 YYZ= 0.4704 XYZ= 0.7832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -241.5511 YYYY= -49.2850 ZZZZ= -39.1149 XXXY= 4.9715 XXXZ= 1.3584 YYYX= 4.7528 YYYZ= -0.5699 ZZZX= 1.7716 ZZZY= -1.3741 XXYY= -42.8101 XXZZ= -42.8668 YYZZ= -12.4751 XXYZ= 1.4821 YYXZ= 0.3439 ZZXY= 3.5920 N-N= 1.196995371723D+02 E-N=-8.157082070925D+02 KE= 2.442776005348D+02 B after Tr= 0.000111 0.000151 -0.000365 Rot= 1.000000 0.000051 0.000026 0.000089 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: N C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.48722388 B2=1.18949358 B3=1.09497361 B4=1.02993556 B5=1.03169354 B6=1.37683051 A1=121.50022946 A2=109.73418102 A3=108.38424446 A4=113.08903086 A5=100.4406776 D1=172.96157878 D2=5.84525986 D3=126.16776242 D4=-113.18536209 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTi ght) Geom=Connectivity int=ultrafine FREQ\\CH3O2N formamide-N-oxide\\0 ,1\N,-0.0000229574,-0.0001898362,-0.0001797101\C,0.0001035925,-0.00009 34317,1.4870441612\O,1.0143639749,-0.0002015886,2.1084706166\H,-1.0227 445853,0.1263726782,1.8568483438\H,0.9722235575,-0.0998907187,-0.32508 53953\H,-0.5602536346,-0.7662961181,-0.4046723622\O,-0.5329549392,1.24 45491126,-0.2497206865\\Version=ES64L-G16RevC.01\State=1-A\HF=-245.088 2921\RMSD=2.440e-09\RMSF=1.245e-07\Dipole=-0.1165154,-1.6258782,-0.262 6636\Quadrupole=0.4225881,0.0221261,-0.4447141,2.145551,-3.7722209,3.7 907932\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 40.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 14:22:37 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=50,7=1,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/634776/Gau-145211.chk" ------------------------ CH3O2N formamide-N-oxide ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0000229574,-0.0001898362,-0.0001797101 C,0,0.0001035925,-0.0000934317,1.4870441612 O,0,1.0143639749,-0.0002015886,2.1084706166 H,0,-1.0227445853,0.1263726782,1.8568483438 H,0,0.9722235575,-0.0998907187,-0.3250853953 H,0,-0.5602536346,-0.7662961181,-0.4046723622 O,0,-0.5329549392,1.2445491126,-0.2497206865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0299 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0317 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3768 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1895 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.3842 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 113.089 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 100.4407 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 108.484 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 113.3116 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 112.9597 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5002 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.7342 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 128.3225 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 5.8453 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 178.8068 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 126.1678 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -60.8707 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -113.1854 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 59.7762 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000023 -0.000190 -0.000180 2 6 0 0.000104 -0.000093 1.487044 3 8 0 1.014364 -0.000202 2.108471 4 1 0 -1.022745 0.126373 1.856848 5 1 0 0.972224 -0.099891 -0.325085 6 1 0 -0.560254 -0.766296 -0.404672 7 8 0 -0.532955 1.244549 -0.249721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.487224 0.000000 3 O 2.339954 1.189494 0.000000 4 H 2.123801 1.094974 2.056489 0.000000 5 H 1.029936 2.058832 2.435962 2.965119 0.000000 6 H 1.031694 2.116520 3.063039 2.474920 1.672996 7 O 1.376831 2.202190 3.082964 2.434717 2.019594 6 7 6 H 0.000000 7 O 2.016991 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.616199 0.561822 0.067496 2 6 0 -0.646725 -0.153762 0.391217 3 8 0 -1.609753 -0.058756 -0.300482 4 1 0 -0.482842 -0.828328 1.238017 5 1 0 0.444145 1.174099 -0.742617 6 1 0 0.964337 1.140959 0.847106 7 8 0 1.439917 -0.503359 -0.219803 --------------------------------------------------------------------- Rotational constants (GHZ): 26.5629776 5.4270414 5.1243935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6995371723 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 3.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634776/Gau-145211.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -245.088292091 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.19926636D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=33246326. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 5.33D+01 4.52D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 2.27D+01 9.97D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 2.92D-01 1.34D-01. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 1.64D-03 1.02D-02. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 4.02D-06 2.56D-04. 21 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 6.94D-09 1.24D-05. 8 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 1.06D-11 5.79D-07. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 1.28D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 136 with 24 vectors. Isotropic polarizability for W= 0.000000 33.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17087 -19.09547 -14.47678 -10.32744 -1.12511 Alpha occ. eigenvalues -- -1.07136 -0.83653 -0.68454 -0.61511 -0.54193 Alpha occ. eigenvalues -- -0.49683 -0.46979 -0.42911 -0.33553 -0.25797 Alpha occ. eigenvalues -- -0.25289 Alpha virt. eigenvalues -- -0.06761 -0.02410 0.01089 0.03139 0.04505 Alpha virt. eigenvalues -- 0.06880 0.07554 0.08569 0.11719 0.14437 Alpha virt. eigenvalues -- 0.16401 0.17733 0.18013 0.19899 0.21078 Alpha virt. eigenvalues -- 0.21750 0.25073 0.25841 0.26655 0.28508 Alpha virt. eigenvalues -- 0.29333 0.37436 0.39995 0.45134 0.49238 Alpha virt. eigenvalues -- 0.51594 0.55332 0.56517 0.61739 0.64030 Alpha virt. eigenvalues -- 0.67390 0.71443 0.72625 0.77470 0.78777 Alpha virt. eigenvalues -- 0.84746 1.00358 1.03730 1.04485 1.06606 Alpha virt. eigenvalues -- 1.08253 1.11673 1.13110 1.18773 1.21571 Alpha virt. eigenvalues -- 1.25058 1.29385 1.39671 1.44292 1.48931 Alpha virt. eigenvalues -- 1.53925 1.56135 1.57620 1.59765 1.66671 Alpha virt. eigenvalues -- 1.69408 1.73914 1.76962 1.81714 1.89080 Alpha virt. eigenvalues -- 2.00455 2.06860 2.14689 2.24202 2.27595 Alpha virt. eigenvalues -- 2.29870 2.38059 2.40531 2.50388 2.52249 Alpha virt. eigenvalues -- 2.57736 2.69111 2.73749 2.78334 2.86647 Alpha virt. eigenvalues -- 3.20211 3.24315 3.28348 3.37650 3.43130 Alpha virt. eigenvalues -- 3.68255 3.88815 4.23845 4.58713 4.67720 Alpha virt. eigenvalues -- 4.91181 4.93580 4.98541 4.99283 5.01411 Alpha virt. eigenvalues -- 5.02787 5.14644 5.17121 5.33150 5.75904 Alpha virt. eigenvalues -- 5.96937 6.74536 6.77845 6.82442 6.84615 Alpha virt. eigenvalues -- 6.96509 7.05677 7.08028 7.15104 7.16889 Alpha virt. eigenvalues -- 7.30124 24.00001 35.47630 49.89394 49.95751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.509170 0.194812 -0.048853 -0.078694 0.237466 0.280402 2 C 0.194812 4.722603 0.412124 0.429393 -0.029135 0.002397 3 O -0.048853 0.412124 7.986746 -0.043751 0.029317 -0.000579 4 H -0.078694 0.429393 -0.043751 0.535828 0.010129 -0.002073 5 H 0.237466 -0.029135 0.029317 0.010129 0.593642 -0.077831 6 H 0.280402 0.002397 -0.000579 -0.002073 -0.077831 0.612979 7 O 0.045928 0.011854 -0.005926 0.007907 -0.039516 -0.068371 7 1 N 0.045928 2 C 0.011854 3 O -0.005926 4 H 0.007907 5 H -0.039516 6 H -0.068371 7 O 8.505034 Mulliken charges: 1 1 N -0.140231 2 C 0.255953 3 O -0.329079 4 H 0.141262 5 H 0.275929 6 H 0.253076 7 O -0.456910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.388773 2 C 0.397215 3 O -0.329079 7 O -0.456910 APT charges: 1 1 N 0.090868 2 C 0.941148 3 O -0.663544 4 H 0.039698 5 H 0.116150 6 H 0.096391 7 O -0.620711 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.303409 2 C 0.980846 3 O -0.663544 7 O -0.620711 Electronic spatial extent (au): = 256.9362 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5779 Y= 3.4541 Z= 2.3124 Tot= 4.1966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2200 YY= -20.8143 ZZ= -21.2772 XY= 4.2454 XZ= -0.1309 YZ= -0.8332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4495 YY= 3.9562 ZZ= 3.4933 XY= 4.2454 XZ= -0.1309 YZ= -0.8332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6987 YYY= 5.3946 ZZZ= 1.6041 XYY= 1.0160 XXY= 5.1703 XXZ= 3.6591 XZZ= -0.0602 YZZ= 2.1186 YYZ= 0.4704 XYZ= 0.7832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -241.5511 YYYY= -49.2850 ZZZZ= -39.1149 XXXY= 4.9715 XXXZ= 1.3584 YYYX= 4.7528 YYYZ= -0.5699 ZZZX= 1.7716 ZZZY= -1.3741 XXYY= -42.8101 XXZZ= -42.8668 YYZZ= -12.4751 XXYZ= 1.4821 YYXZ= 0.3439 ZZXY= 3.5920 N-N= 1.196995371723D+02 E-N=-8.157082068624D+02 KE= 2.442775996960D+02 Exact polarizability: 43.386 -1.565 28.774 0.389 -0.911 27.140 Approx polarizability: 68.436 -7.007 40.556 1.518 0.190 38.494 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0009 -0.0010 -0.0003 0.0005 2.8271 3.6214 Low frequencies --- 149.5026 377.6431 513.1414 Diagonal vibrational polarizability: 47.8423595 13.5543942 19.7113768 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 149.5026 377.6431 513.1414 Red. masses -- 5.7592 3.0861 3.1617 Frc consts -- 0.0758 0.2593 0.4905 IR Inten -- 50.0847 68.8328 14.6469 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 -0.16 -0.14 -0.01 -0.16 0.04 -0.19 -0.08 -0.04 2 6 -0.08 -0.14 -0.13 -0.17 0.13 0.17 0.06 -0.13 0.14 3 8 -0.23 0.20 0.13 -0.01 -0.03 -0.08 0.22 0.14 -0.05 4 1 0.06 -0.46 -0.40 -0.52 0.47 0.52 -0.10 -0.19 0.12 5 1 -0.07 -0.29 -0.25 -0.08 -0.07 0.11 -0.63 -0.38 -0.18 6 1 -0.30 0.09 -0.20 -0.01 -0.20 0.07 -0.11 0.28 -0.34 7 8 0.33 0.09 0.14 0.18 0.06 -0.13 -0.05 0.04 0.00 4 5 6 A A A Frequencies -- 780.7885 969.6154 993.8950 Red. masses -- 2.1056 7.1794 1.9649 Frc consts -- 0.7563 3.9769 1.1436 IR Inten -- 14.5074 20.8320 5.9062 Atom AN X Y Z X Y Z X Y Z 1 7 0.17 0.03 0.00 -0.21 0.40 0.17 -0.13 -0.05 -0.02 2 6 -0.17 -0.01 0.15 -0.04 -0.04 0.01 0.01 0.22 0.07 3 8 -0.02 -0.02 -0.06 -0.05 0.00 -0.03 0.05 -0.04 -0.01 4 1 0.08 -0.59 -0.34 -0.12 -0.05 0.00 0.49 -0.48 -0.57 5 1 -0.10 -0.21 -0.13 -0.37 -0.14 -0.12 0.03 0.11 0.08 6 1 0.42 0.31 -0.31 0.27 0.50 -0.22 -0.16 -0.27 0.13 7 8 -0.03 0.03 -0.01 0.28 -0.34 -0.11 0.04 -0.04 0.00 7 8 9 A A A Frequencies -- 1102.3791 1225.2041 1342.6162 Red. masses -- 2.1419 1.1435 1.1961 Frc consts -- 1.5336 1.0113 1.2703 IR Inten -- 36.7661 16.2302 36.3975 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.10 0.18 0.00 0.02 0.01 -0.09 -0.02 0.04 2 6 0.11 0.13 -0.12 -0.05 -0.04 0.05 -0.01 -0.03 -0.01 3 8 -0.05 -0.04 0.01 0.03 0.02 -0.00 -0.01 0.02 -0.02 4 1 -0.05 0.05 -0.17 0.16 -0.01 0.06 0.43 0.19 0.10 5 1 -0.14 -0.66 -0.20 0.66 -0.18 -0.25 0.45 -0.18 -0.16 6 1 -0.12 0.56 -0.21 -0.59 0.24 0.15 0.64 -0.18 -0.20 7 8 -0.03 0.03 -0.05 -0.01 -0.01 -0.04 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 1371.9612 1630.6632 1824.8193 Red. masses -- 1.1283 1.0786 8.4782 Frc consts -- 1.2513 1.6898 16.6338 IR Inten -- 7.7876 18.0993 354.2767 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 -0.02 0.02 -0.03 -0.06 0.01 -0.01 0.00 -0.04 2 6 -0.03 -0.02 0.02 -0.01 -0.00 -0.01 0.50 -0.03 0.37 3 8 -0.04 0.02 -0.05 0.01 -0.00 0.00 -0.37 0.04 -0.27 4 1 0.78 0.32 0.15 0.01 0.01 -0.01 -0.16 -0.43 0.29 5 1 -0.43 0.03 0.14 0.23 0.56 0.38 0.27 0.13 0.01 6 1 -0.22 0.10 0.07 0.02 0.56 -0.42 -0.11 0.00 0.02 7 8 0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 13 14 15 A A A Frequencies -- 3078.0650 3249.1084 3324.2098 Red. masses -- 1.0960 1.0493 1.0942 Frc consts -- 6.1183 6.5263 7.1239 IR Inten -- 16.1514 19.2565 8.4262 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.00 -0.02 -0.05 -0.02 -0.02 0.02 -0.08 2 6 -0.01 0.05 -0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.13 -0.61 0.77 0.00 0.00 -0.01 -0.00 -0.01 0.02 5 1 -0.01 0.01 -0.02 -0.07 0.22 -0.35 0.13 -0.52 0.74 6 1 0.01 0.00 -0.00 0.33 0.47 0.70 0.15 0.22 0.30 7 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 67.941977 332.546053 352.186300 X 0.999628 0.026750 -0.005292 Y -0.027257 0.985991 -0.164555 Z 0.000816 0.164638 0.986354 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.27482 0.26046 0.24593 Rotational constants (GHZ): 26.56298 5.42704 5.12439 Zero-point vibrational energy 131192.1 (Joules/Mol) 31.35567 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.10 543.34 738.30 1123.38 1395.06 (Kelvin) 1429.99 1586.08 1762.80 1931.73 1973.95 2346.16 2625.51 4428.65 4674.74 4782.80 Zero-point correction= 0.049968 (Hartree/Particle) Thermal correction to Energy= 0.054216 Thermal correction to Enthalpy= 0.055161 Thermal correction to Gibbs Free Energy= 0.023438 Sum of electronic and zero-point Energies= -245.038324 Sum of electronic and thermal Energies= -245.034076 Sum of electronic and thermal Enthalpies= -245.033131 Sum of electronic and thermal Free Energies= -245.064854 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.021 12.864 66.766 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.591 Vibrational 32.244 6.903 4.930 Vibration 1 0.618 1.903 2.679 Vibration 2 0.748 1.518 1.049 Vibration 3 0.868 1.221 0.626 Q Log10(Q) Ln(Q) Total Bot 0.165710D-10 -10.780651 -24.823366 Total V=0 0.159668D+13 12.203218 28.098948 Vib (Bot) 0.277012D-22 -22.557501 -51.940566 Vib (Bot) 1 0.135648D+01 0.132414 0.304896 Vib (Bot) 2 0.479561D+00 -0.319157 -0.734885 Vib (Bot) 3 0.316533D+00 -0.499581 -1.150327 Vib (V=0) 0.266912D+01 0.426368 0.981748 Vib (V=0) 1 0.194570D+01 0.289076 0.665622 Vib (V=0) 2 0.119280D+01 0.076569 0.176307 Vib (V=0) 3 0.109177D+01 0.038132 0.087801 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.319321D+05 4.504227 10.371366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000037 0.000000068 0.000000177 2 6 -0.000000157 0.000000012 -0.000000225 3 8 0.000000023 -0.000000110 0.000000148 4 1 0.000000020 0.000000025 -0.000000036 5 1 0.000000059 -0.000000017 -0.000000067 6 1 0.000000012 -0.000000006 -0.000000089 7 8 0.000000006 0.000000028 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000225 RMS 0.000000091 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000133 RMS 0.000000068 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. ITU= 0 Eigenvalues --- 0.00454 0.04692 0.04974 0.08397 0.10864 Eigenvalues --- 0.11865 0.13033 0.17621 0.24169 0.24712 Eigenvalues --- 0.31912 0.33661 0.38467 0.41045 0.91548 Angle between quadratic step and forces= 70.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81045 -0.00000 0.00000 -0.00000 -0.00000 2.81045 R2 1.94630 0.00000 0.00000 0.00000 0.00000 1.94630 R3 1.94962 0.00000 0.00000 0.00000 0.00000 1.94962 R4 2.60183 -0.00000 0.00000 0.00000 0.00000 2.60183 R5 2.24782 0.00000 0.00000 0.00000 0.00000 2.24782 R6 2.06920 -0.00000 0.00000 -0.00000 -0.00000 2.06920 A1 1.89166 0.00000 0.00000 0.00000 0.00000 1.89166 A2 1.97378 0.00000 0.00000 0.00000 0.00000 1.97378 A3 1.75302 -0.00000 0.00000 -0.00000 -0.00000 1.75302 A4 1.89340 -0.00000 0.00000 -0.00000 -0.00000 1.89340 A5 1.97766 0.00000 0.00000 0.00000 0.00000 1.97766 A6 1.97152 0.00000 0.00000 0.00000 0.00000 1.97152 A7 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A8 1.91522 -0.00000 0.00000 -0.00000 -0.00000 1.91522 A9 2.23965 -0.00000 0.00000 -0.00000 -0.00000 2.23965 D1 0.10202 -0.00000 0.00000 -0.00000 -0.00000 0.10202 D2 3.12077 -0.00000 0.00000 -0.00000 -0.00000 3.12076 D3 2.20204 0.00000 0.00000 -0.00000 -0.00000 2.20204 D4 -1.06239 -0.00000 0.00000 -0.00000 -0.00000 -1.06240 D5 -1.97546 -0.00000 0.00000 -0.00000 -0.00000 -1.97546 D6 1.04329 -0.00000 0.00000 -0.00000 -0.00000 1.04329 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.759592D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0299 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0317 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3768 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1895 -DE/DX = 0.0 ! ! R6 R(2,4) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.3842 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.089 -DE/DX = 0.0 ! ! A3 A(2,1,7) 100.4407 -DE/DX = 0.0 ! ! A4 A(5,1,6) 108.484 -DE/DX = 0.0 ! ! A5 A(5,1,7) 113.3116 -DE/DX = 0.0 ! ! A6 A(6,1,7) 112.9597 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5002 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.7342 -DE/DX = 0.0 ! ! A9 A(3,2,4) 128.3225 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 5.8453 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 178.8068 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 126.1678 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -60.8707 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -113.1854 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 59.7762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.165107D+01 0.419661D+01 0.139984D+02 x -0.116514D+00 -0.296149D+00 -0.987848D+00 y -0.162588D+01 -0.413257D+01 -0.137848D+02 z -0.262662D+00 -0.667621D+00 -0.222694D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.331003D+02 0.490496D+01 0.545750D+01 aniso 0.158225D+02 0.234465D+01 0.260878D+01 xx 0.317499D+02 0.470485D+01 0.523485D+01 yx -0.376202D+01 -0.557473D+00 -0.620273D+00 yy 0.295491D+02 0.437873D+01 0.487199D+01 zx 0.560666D+01 0.830822D+00 0.924414D+00 zy -0.431666D+01 -0.639663D+00 -0.711722D+00 zz 0.380018D+02 0.563129D+01 0.626566D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000228 -0.00027841 0.00041035 6 -0.19809986 2.76726303 -0.44688776 8 1.62748130 4.03861351 -0.76876208 1 -2.18634175 3.30049596 -0.65699835 1 1.88401185 -0.46395696 0.15396409 1 -0.91339330 -0.57993260 1.62236004 8 -1.11051319 -0.90933560 -2.16982079 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.165107D+01 0.419661D+01 0.139984D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.165107D+01 0.419661D+01 0.139984D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.331003D+02 0.490496D+01 0.545750D+01 aniso 0.158225D+02 0.234465D+01 0.260878D+01 xx 0.313978D+02 0.465268D+01 0.517681D+01 yx 0.584826D+01 0.866622D+00 0.964247D+00 yy 0.398785D+02 0.590938D+01 0.657507D+01 zx 0.241170D+01 0.357377D+00 0.397635D+00 zy 0.247587D+01 0.366886D+00 0.408215D+00 zz 0.280246D+02 0.415281D+01 0.462063D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N formamide-N-oxide\\0,1\N,-0.0000229574,-0.0001 898362,-0.0001797101\C,0.0001035925,-0.0000934317,1.4870441612\O,1.014 3639749,-0.0002015886,2.1084706166\H,-1.0227445853,0.1263726782,1.8568 483438\H,0.9722235575,-0.0998907187,-0.3250853953\H,-0.5602536346,-0.7 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0004,-0.00000006,0.00000002,0.00000007,-0.00000001,0.,0.00000009,0.,-0 .00000003,-0.00000009\\\@ The archive entry for this job was punched. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 4 minutes 5.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 5.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 14:26:43 2024.