Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391236/Gau-2425750.inp" -scrdir="/scratch/webmo-1704971/391236/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2425752. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 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=-5,124=41/1,2,3; 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=-5,124=41/1,2,3; 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; ------------------------ H5ON water ammonia dimer ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 6 A5 1 D4 0 Variables: B1 1.07 B2 1.07 B3 1.07 B4 1.96257 B5 1.05 B6 1.05 A1 109.47122 A2 109.47122 A3 109.10546 A4 38.71313 A5 109.47122 D1 120. D2 -104.63138 D3 82.87882 D4 -146.86278 3 tetrahedral angles replaced. Add virtual bond connecting atoms H6 and N1 Dist= 2.49D+00. Add virtual bond connecting atoms H6 and H3 Dist= 2.65D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,6) 1.3185 estimate D2E/DX2 ! ! R5 R(3,6) 1.4011 estimate D2E/DX2 ! ! R6 R(5,6) 1.05 estimate D2E/DX2 ! ! R7 R(5,7) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 103.0308 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 144.6383 estimate D2E/DX2 ! ! A6 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,6,5) 111.4139 estimate D2E/DX2 ! ! A8 A(3,6,5) 145.2556 estimate D2E/DX2 ! ! D1 D(2,1,6,5) -105.7592 estimate D2E/DX2 ! ! D2 D(4,1,6,5) 50.777 estimate D2E/DX2 ! ! D3 D(7,5,6,1) -146.8628 estimate D2E/DX2 ! ! D4 D(7,5,6,3) -104.4888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 29 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 1 0 -0.504403 -0.873651 -0.356667 5 8 0 -0.468438 1.794331 -0.642366 6 1 0 0.350882 1.235646 -0.297277 7 1 0 -0.141598 2.488965 -1.358717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 O 1.962572 2.524134 2.341686 2.683476 0.000000 6 H 1.318451 1.876002 1.401146 2.276878 1.050000 7 H 2.839209 3.480469 2.919328 3.527452 1.050000 6 7 6 H 0.000000 7 H 1.714643 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 0.930500 -0.014240 -0.026208 2 1 0 1.321368 -0.372494 0.903187 3 1 0 0.987273 1.054011 -0.048933 4 1 0 1.503655 -0.419135 -0.833955 5 8 0 -1.027869 -0.137279 0.010432 6 1 0 -0.240230 0.485885 0.316688 7 1 0 -1.862614 0.449648 -0.236989 --------------------------------------------------------------------- Rotational constants (GHZ): 132.7157770 12.8798743 12.7423732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 45.3184084888 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. Nuclear repulsion after empirical dispersion term = 45.3146545685 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 1.88D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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 canonical form, NReq=21000565. 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) = -132.929148394 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.06823 -14.32799 -0.95765 -0.86030 -0.54464 Alpha occ. eigenvalues -- -0.49092 -0.45952 -0.32814 -0.28565 -0.21717 Alpha virt. eigenvalues -- -0.01193 0.05337 0.06631 0.07538 0.09820 Alpha virt. eigenvalues -- 0.10739 0.11864 0.17097 0.19325 0.20686 Alpha virt. eigenvalues -- 0.21553 0.29035 0.31902 0.41948 0.44346 Alpha virt. eigenvalues -- 0.47176 0.54713 0.56816 0.64378 0.69883 Alpha virt. eigenvalues -- 0.74189 0.83556 0.91775 1.01278 1.04184 Alpha virt. eigenvalues -- 1.07816 1.10876 1.16435 1.24146 1.29952 Alpha virt. eigenvalues -- 1.39153 1.41071 1.42889 1.44273 1.54890 Alpha virt. eigenvalues -- 1.60888 1.73733 1.76559 1.81675 1.88835 Alpha virt. eigenvalues -- 1.98167 2.04726 2.14936 2.20824 2.24096 Alpha virt. eigenvalues -- 2.33199 2.37061 2.39237 2.49336 2.57284 Alpha virt. eigenvalues -- 2.67809 2.70487 2.77631 2.93273 2.99004 Alpha virt. eigenvalues -- 3.03179 4.11826 4.60349 4.68855 4.84072 Alpha virt. eigenvalues -- 4.93149 5.03910 5.06984 5.10512 5.24382 Alpha virt. eigenvalues -- 5.34715 5.71176 6.83932 6.90337 6.95173 Alpha virt. eigenvalues -- 7.18599 7.25171 35.51208 49.91737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.375984 0.325999 0.329084 0.330833 -0.720180 0.029972 2 H 0.325999 0.436500 -0.024131 -0.018893 0.020456 -0.016118 3 H 0.329084 -0.024131 0.485317 -0.021728 0.015588 -0.020518 4 H 0.330833 -0.018893 -0.021728 0.426446 0.007105 0.009447 5 O -0.720180 0.020456 0.015588 0.007105 8.841705 0.204717 6 H 0.029972 -0.016118 -0.020518 0.009447 0.204717 0.525846 7 H 0.091992 -0.001613 -0.002565 -0.001122 0.088792 0.014860 7 1 N 0.091992 2 H -0.001613 3 H -0.002565 4 H -0.001122 5 O 0.088792 6 H 0.014860 7 H 0.624246 Mulliken charges: 1 1 N -0.763683 2 H 0.277800 3 H 0.238953 4 H 0.267911 5 O -0.458184 6 H 0.251794 7 H 0.185410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.020980 5 O -0.020980 Electronic spatial extent (au): = 125.9675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3962 Y= 1.8863 Z= -0.0664 Tot= 3.0503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0278 YY= -13.3086 ZZ= -13.7851 XY= -2.7341 XZ= 0.6146 YZ= 0.0596 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3207 YY= 0.3986 ZZ= -0.0779 XY= -2.7341 XZ= 0.6146 YZ= 0.0596 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3234 YYY= 2.3046 ZZZ= -0.0601 XYY= 1.2914 XXY= 0.7859 XXZ= -3.1857 XZZ= 3.2709 YZZ= -0.6898 YYZ= -0.2219 XYZ= 0.1693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -120.7474 YYYY= -20.5683 ZZZZ= -19.8891 XXXY= -10.3213 XXXZ= 2.0286 YYYX= -0.8515 YYYZ= 0.0263 ZZZX= 0.4483 ZZZY= -0.0096 XXYY= -22.8382 XXZZ= -21.3306 YYZZ= -7.0196 XXYZ= -0.0276 YYXZ= 0.1236 ZZXY= -2.3006 N-N= 4.531465456845D+01 E-N=-4.039697511158D+02 KE= 1.326329405710D+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 0.043235970 -0.157864728 0.069229717 2 1 0.004766268 -0.010771732 -0.037113905 3 1 -0.026934278 -0.028878521 0.018681729 4 1 0.021694550 0.031515948 0.012261895 5 8 0.036297929 0.126566351 -0.071688792 6 1 -0.057995208 0.064948489 -0.031486213 7 1 -0.021065232 -0.025515809 0.040115569 ------------------------------------------------------------------- Cartesian Forces: Max 0.157864728 RMS 0.057889597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143182537 RMS 0.053917402 Search for a local minimum. Step number 1 out of a maximum of 29 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.17705 R5 0.00000 0.00000 0.00000 0.00000 0.07171 R6 0.00000 0.00000 0.00000 0.00000 0.00000 R7 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 R6 R7 A1 A2 A3 R6 0.39877 R7 0.00000 0.39877 A1 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 A4 A5 A6 A7 A8 A4 0.16000 A5 0.00000 0.16000 A6 0.00000 0.00000 0.16000 A7 0.00000 0.00000 0.00000 0.25000 A8 0.00000 0.00000 0.00000 0.00000 0.16000 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 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00367 D4 0.00000 0.00000 0.00000 0.00367 ITU= 0 Eigenvalues --- 0.00367 0.01631 0.03790 0.08525 0.12844 Eigenvalues --- 0.16000 0.16000 0.16000 0.17274 0.18490 Eigenvalues --- 0.34285 0.37230 0.37230 0.39877 0.39877 RFO step: Lambda=-1.51348968D-01 EMin= 3.66978013D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.12794279 RMS(Int)= 0.00534912 Iteration 2 RMS(Cart)= 0.00443232 RMS(Int)= 0.00114711 Iteration 3 RMS(Cart)= 0.00001811 RMS(Int)= 0.00114701 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00114701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03711 0.00000 -0.03374 -0.03374 1.98827 R2 2.02201 -0.06748 0.00000 -0.05285 -0.05461 1.96740 R3 2.02201 -0.04005 0.00000 -0.03641 -0.03641 1.98560 R4 2.49151 0.14318 0.00000 0.20576 0.20568 2.69719 R5 2.64778 0.04172 0.00000 0.07628 0.07763 2.72541 R6 1.98421 0.05226 0.00000 0.04522 0.04522 2.02943 R7 1.98421 -0.05081 0.00000 -0.04396 -0.04396 1.94025 A1 1.91063 0.00784 0.00000 0.00609 0.00574 1.91637 A2 1.91063 -0.00378 0.00000 -0.00486 -0.00509 1.90555 A3 1.79823 0.01251 0.00000 0.02163 0.02151 1.81974 A4 1.91063 -0.00456 0.00000 -0.01348 -0.01156 1.89907 A5 2.52441 -0.00260 0.00000 -0.00248 -0.00300 2.52141 A6 1.91063 0.01392 0.00000 0.02128 0.02128 1.93191 A7 1.94454 0.12435 0.00000 0.16796 0.16587 2.11041 A8 2.53519 0.04774 0.00000 0.05596 0.05514 2.59033 D1 -1.84585 -0.02308 0.00000 -0.05984 -0.05957 -1.90541 D2 0.88622 0.00206 0.00000 -0.00166 -0.00051 0.88572 D3 -2.56324 -0.03337 0.00000 -0.07393 -0.07611 -2.63935 D4 -1.82367 0.01732 0.00000 0.02463 0.02680 -1.79687 Item Value Threshold Converged? Maximum Force 0.143183 0.000450 NO RMS Force 0.053917 0.000300 NO Maximum Displacement 0.226654 0.001800 NO RMS Displacement 0.126847 0.001200 NO Predicted change in Energy=-6.244984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.010660 -0.078492 0.038713 2 1 0 0.038130 -0.072852 1.089712 3 1 0 0.948894 -0.009359 -0.359247 4 1 0 -0.446245 -0.979367 -0.281809 5 8 0 -0.485089 1.908239 -0.731625 6 1 0 0.280176 1.268215 -0.334053 7 1 0 -0.079957 2.608905 -1.363385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.052146 0.000000 3 H 1.041103 1.712602 0.000000 4 H 1.050735 1.713901 1.700977 0.000000 5 O 2.183026 2.741487 2.423253 2.922689 0.000000 6 H 1.427291 1.970826 1.442225 2.362634 1.073929 7 H 3.031960 3.636407 2.986994 3.765590 1.026735 6 7 6 H 0.000000 7 H 1.728198 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.038463 -0.020112 -0.022372 2 1 0 1.438908 -0.334852 0.898276 3 1 0 0.987399 1.019427 -0.047806 4 1 0 1.663592 -0.347726 -0.800785 5 8 0 -1.141338 -0.137705 -0.006828 6 1 0 -0.279042 0.423793 0.300564 7 1 0 -1.949393 0.481777 -0.139021 --------------------------------------------------------------------- Rotational constants (GHZ): 143.7075616 10.7047948 10.6238221 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 43.3582581732 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. Nuclear repulsion after empirical dispersion term = 43.3546242110 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.14D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999909 -0.013294 0.001513 -0.001801 Ang= -1.55 deg. 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 canonical form, NReq=21000565. 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) = -132.982160669 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0037 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 0.024442649 -0.081374499 0.043264382 2 1 0.003084016 -0.006985584 -0.027599068 3 1 -0.009570617 -0.024735217 0.013230508 4 1 0.012315951 0.024736490 0.006855570 5 8 0.054636303 0.056424424 -0.032816013 6 1 -0.066434729 0.059775863 -0.034581992 7 1 -0.018473573 -0.027841477 0.031646613 ------------------------------------------------------------------- Cartesian Forces: Max 0.081374499 RMS 0.037888576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071389604 RMS 0.029269569 Search for a local minimum. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.30D-02 DEPred=-6.24D-02 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4622D-01 Trust test= 8.49D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36671 R2 -0.00458 0.37955 R3 -0.00569 -0.00383 0.36657 R4 0.00408 -0.02657 0.00188 0.25537 R5 0.00030 -0.00511 -0.00010 0.01434 0.07430 R6 -0.00490 -0.03590 -0.00742 0.09023 0.01579 R7 -0.01013 -0.01406 -0.01075 0.02303 0.00335 A1 -0.00101 -0.00433 -0.00129 0.01024 0.00176 A2 -0.00001 0.00088 0.00006 -0.00239 -0.00043 A3 0.00127 0.00039 0.00124 0.00084 0.00025 A4 -0.00085 -0.00075 -0.00087 0.00077 0.00007 A5 -0.00083 -0.00220 -0.00096 0.00474 0.00079 A6 -0.00102 -0.00710 -0.00152 0.01777 0.00311 A7 0.01017 -0.01209 0.00879 0.04811 0.00940 A8 -0.00052 -0.01141 -0.00137 0.03023 0.00538 D1 0.00259 0.00868 0.00314 -0.01971 -0.00333 D2 -0.00065 -0.00212 -0.00078 0.00480 0.00081 D3 0.00378 0.01274 0.00458 -0.02895 -0.00490 D4 -0.00185 -0.00618 -0.00224 0.01403 0.00237 R6 R7 A1 A2 A3 R6 0.48685 R7 0.00779 0.38341 A1 0.00925 -0.00000 0.16093 A2 -0.00256 -0.00047 -0.00028 0.16007 A3 0.00299 0.00264 0.00044 -0.00005 0.15975 A4 -0.00058 -0.00150 -0.00013 -0.00001 0.00020 A5 0.00368 -0.00071 0.00033 -0.00012 0.00028 A6 0.01725 0.00142 0.00181 -0.00050 0.00060 A7 0.06811 0.02911 0.00833 -0.00163 -0.00110 A8 0.03136 0.00479 0.00340 -0.00088 0.00077 D1 -0.01672 0.00128 -0.00161 0.00053 -0.00098 D2 0.00404 -0.00034 0.00039 -0.00013 0.00024 D3 -0.02461 0.00182 -0.00238 0.00078 -0.00143 D4 0.01190 -0.00091 0.00115 -0.00038 0.00069 A4 A5 A6 A7 A8 A4 0.15987 A5 -0.00012 0.16009 A6 -0.00012 0.00071 0.16338 A7 0.00164 0.00433 0.01349 0.26944 A8 -0.00002 0.00144 0.00615 0.02134 0.17091 D1 0.00036 -0.00052 -0.00326 -0.01689 -0.00630 D2 -0.00009 0.00012 0.00079 0.00413 0.00153 D3 0.00052 -0.00077 -0.00479 -0.02477 -0.00926 D4 -0.00026 0.00037 0.00232 0.01202 0.00448 D1 D2 D3 D4 D1 0.00500 D2 -0.00065 0.00246 D3 0.00398 -0.00096 0.00955 D4 -0.00192 0.00046 -0.00284 0.00504 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16553329 RMS(Int)= 0.05432658 Iteration 2 RMS(Cart)= 0.07541763 RMS(Int)= 0.00879147 Iteration 3 RMS(Cart)= 0.00239286 RMS(Int)= 0.00832475 Iteration 4 RMS(Cart)= 0.00003990 RMS(Int)= 0.00832470 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00832470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98827 -0.02746 -0.06748 0.00000 -0.06748 1.92079 R2 1.96740 -0.03574 -0.10922 0.00000 -0.12187 1.84553 R3 1.98560 -0.02841 -0.07281 0.00000 -0.07281 1.91279 R4 2.69719 0.07139 0.41135 0.00000 0.41245 3.10964 R5 2.72541 0.02959 0.15525 0.00000 0.16216 2.88757 R6 2.02943 -0.00830 0.09044 0.00000 0.09044 2.11987 R7 1.94025 -0.04576 -0.08793 0.00000 -0.08793 1.85232 A1 1.91637 0.00201 0.01147 0.00000 0.01210 1.92847 A2 1.90555 -0.00186 -0.01018 0.00000 -0.01093 1.89462 A3 1.81974 0.00892 0.04303 0.00000 0.04206 1.86180 A4 1.89907 -0.00322 -0.02313 0.00000 -0.01262 1.88645 A5 2.52141 -0.00445 -0.00601 0.00000 -0.00978 2.51163 A6 1.93191 0.00212 0.04255 0.00000 0.04255 1.97446 A7 2.11041 0.06256 0.33173 0.00000 0.31173 2.42214 A8 2.59033 0.02488 0.11029 0.00000 0.09836 2.68869 D1 -1.90541 -0.01337 -0.11914 0.00000 -0.11980 -2.02521 D2 0.88572 -0.00027 -0.00102 0.00000 0.00501 0.89072 D3 -2.63935 -0.01904 -0.15221 0.00000 -0.16640 -2.80574 D4 -1.79687 0.01041 0.05361 0.00000 0.06779 -1.72908 Item Value Threshold Converged? Maximum Force 0.071390 0.000450 NO RMS Force 0.029270 0.000300 NO Maximum Displacement 0.393477 0.001800 NO RMS Displacement 0.235546 0.001200 NO Predicted change in Energy=-5.204597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020771 -0.223160 0.113533 2 1 0 0.117711 -0.198623 1.120194 3 1 0 0.817441 -0.036444 -0.351561 4 1 0 -0.324478 -1.152850 -0.147231 5 8 0 -0.501423 2.113460 -0.912315 6 1 0 0.128721 1.325783 -0.421507 7 1 0 0.028048 2.817124 -1.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016439 0.000000 3 H 0.976614 1.637677 0.000000 4 H 1.012206 1.646951 1.609997 0.000000 5 O 2.596763 3.140088 2.583782 3.359381 0.000000 6 H 1.645551 2.168128 1.528034 2.534608 1.121788 7 H 3.371443 3.894758 3.122268 4.161054 0.980206 6 7 6 H 0.000000 7 H 1.755855 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.240766 -0.036077 -0.000619 2 1 0 1.643760 0.168385 0.909841 3 1 0 1.009386 0.790961 -0.465643 4 1 0 1.930967 -0.526112 -0.555639 5 8 0 -1.354156 -0.130494 0.024787 6 1 0 -0.351718 0.369270 0.086137 7 1 0 -2.084505 0.493985 -0.168659 --------------------------------------------------------------------- Rotational constants (GHZ): 170.9763699 7.8724746 7.8549644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 40.7042159865 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. Nuclear repulsion after empirical dispersion term = 40.7008187300 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.51D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.978227 0.207536 0.000721 -0.000756 Ang= 23.96 deg. 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 canonical form, NReq=21000565. 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) = -133.017208333 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0039 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 -0.021279076 -0.015293077 0.027611085 2 1 0.002909434 -0.001239090 -0.002650990 3 1 0.039671106 -0.007948376 -0.012268734 4 1 -0.003677741 0.000984939 -0.002888726 5 8 0.047208569 -0.030167059 0.021542784 6 1 -0.062183690 0.068028216 -0.041770638 7 1 -0.002648602 -0.014365554 0.010425219 ------------------------------------------------------------------- Cartesian Forces: Max 0.068028216 RMS 0.028818570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070286618 RMS 0.019278663 Search for a local minimum. Step number 3 out of a maximum of 29 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 0.37326 R2 0.00859 0.40177 R3 0.00182 0.01112 0.37519 R4 0.00302 -0.00788 0.00145 0.15460 R5 -0.00007 -0.00238 -0.00040 -0.00254 0.07148 R6 -0.01066 -0.03219 -0.01345 0.01688 0.00366 R7 -0.00074 0.00742 0.00012 0.00897 0.00071 A1 -0.00146 -0.00370 -0.00175 0.00289 0.00054 A2 0.00071 0.00204 0.00087 -0.00120 -0.00025 A3 0.00054 -0.00034 0.00044 -0.00258 -0.00030 A4 0.00026 0.00181 0.00042 -0.00104 -0.00026 A5 -0.00095 -0.00205 -0.00109 0.00282 0.00047 A6 -0.00350 -0.00970 -0.00427 0.00661 0.00131 A7 0.00612 -0.00444 0.00474 -0.02790 -0.00324 A8 -0.00206 -0.00872 -0.00292 0.00239 0.00075 D1 0.00381 0.00882 0.00445 -0.00868 -0.00152 D2 -0.00101 -0.00234 -0.00118 0.00232 0.00041 D3 0.00180 0.00365 0.00211 -0.00393 -0.00064 D4 0.00039 0.00135 0.00045 -0.00101 -0.00022 R6 R7 A1 A2 A3 R6 0.43726 R7 -0.00971 0.39532 A1 0.00418 -0.00157 0.16041 A2 -0.00222 0.00071 -0.00023 0.16013 A3 0.00103 0.00116 0.00023 -0.00008 0.15971 A4 -0.00275 -0.00012 -0.00033 0.00014 0.00002 A5 0.00236 -0.00113 0.00020 -0.00011 0.00022 A6 0.01092 -0.00357 0.00113 -0.00062 0.00047 A7 0.01525 0.01378 0.00297 -0.00107 -0.00333 A8 0.01204 -0.00091 0.00143 -0.00068 -0.00004 D1 -0.00953 0.00441 -0.00087 0.00051 -0.00072 D2 0.00250 -0.00118 0.00023 -0.00014 0.00019 D3 -0.00468 0.00204 -0.00043 0.00024 -0.00034 D4 -0.00087 0.00048 -0.00008 0.00006 -0.00007 A4 A5 A6 A7 A8 A4 0.16003 A5 -0.00017 0.16005 A6 -0.00073 0.00054 0.16299 A7 -0.00028 0.00294 0.00624 0.21372 A8 -0.00074 0.00093 0.00352 0.00096 0.16346 D1 0.00075 -0.00033 -0.00243 -0.00912 -0.00346 D2 -0.00019 0.00008 0.00064 0.00243 0.00091 D3 0.00059 -0.00026 -0.00121 -0.00478 -0.00192 D4 -0.00011 0.00005 -0.00021 -0.00051 -0.00013 D1 D2 D3 D4 D1 0.00398 D2 -0.00043 0.00241 D3 0.00087 -0.00022 0.00411 D4 0.00013 -0.00003 0.00008 0.00367 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01609 0.03945 0.08168 0.09170 Eigenvalues --- 0.14483 0.16000 0.16009 0.16054 0.16503 Eigenvalues --- 0.35830 0.37169 0.37277 0.39499 0.46208 RFO step: Lambda=-2.65672329D-02 EMin= 3.69530963D-03 Quartic linear search produced a step of 0.14583. Iteration 1 RMS(Cart)= 0.10084858 RMS(Int)= 0.01605492 Iteration 2 RMS(Cart)= 0.01400207 RMS(Int)= 0.00442965 Iteration 3 RMS(Cart)= 0.00021009 RMS(Int)= 0.00442585 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00442585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92079 -0.00226 -0.00984 -0.00690 -0.01674 1.90405 R2 1.84553 0.02613 -0.01777 0.08991 0.06656 1.91209 R3 1.91279 0.00094 -0.01062 0.00168 -0.00894 1.90385 R4 3.10964 0.01327 0.06015 0.07514 0.13578 3.24542 R5 2.88757 0.01906 0.02365 0.18923 0.21580 3.10336 R6 2.11987 -0.07029 0.01319 -0.17180 -0.15861 1.96126 R7 1.85232 -0.01632 -0.01282 -0.04157 -0.05439 1.79793 A1 1.92847 -0.00370 0.00177 -0.02775 -0.02842 1.90005 A2 1.89462 0.00157 -0.00159 0.00429 0.00227 1.89689 A3 1.86180 0.00423 0.00613 0.02336 0.02980 1.89161 A4 1.88645 0.00017 -0.00184 -0.00469 -0.00159 1.88486 A5 2.51163 -0.00596 -0.00143 -0.03736 -0.04023 2.47140 A6 1.97446 -0.01359 0.00621 -0.07666 -0.07045 1.90401 A7 2.42214 0.00591 0.04546 0.10413 0.14354 2.56568 A8 2.68869 0.00390 0.01434 0.02865 0.02854 2.71723 D1 -2.02521 -0.00268 -0.01747 -0.06323 -0.07856 -2.10378 D2 0.89072 -0.00305 0.00073 -0.13058 -0.12679 0.76394 D3 -2.80574 -0.01345 -0.02427 -0.14409 -0.17283 -2.97857 D4 -1.72908 0.01117 0.00989 0.05823 0.07259 -1.65649 Item Value Threshold Converged? Maximum Force 0.070287 0.000450 NO RMS Force 0.019279 0.000300 NO Maximum Displacement 0.233252 0.001800 NO RMS Displacement 0.101446 0.001200 NO Predicted change in Energy=-1.440941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022925 -0.234855 0.129297 2 1 0 0.160347 -0.189258 1.119021 3 1 0 0.836638 -0.049914 -0.371460 4 1 0 -0.322371 -1.168877 -0.100788 5 8 0 -0.509543 2.112731 -0.996965 6 1 0 0.008463 1.362230 -0.501423 7 1 0 0.094640 2.813234 -1.219373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.007582 0.000000 3 H 1.011834 1.642656 0.000000 4 H 1.007474 1.637255 1.633598 0.000000 5 O 2.648853 3.197702 2.623069 3.406922 0.000000 6 H 1.717403 2.248560 1.642228 2.583885 1.037855 7 H 3.335203 3.806227 3.076871 4.157204 0.951425 6 7 6 H 0.000000 7 H 1.621201 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.264754 -0.032558 0.021822 2 1 0 1.667299 0.531667 0.753142 3 1 0 1.016987 0.566713 -0.754898 4 1 0 1.959336 -0.687660 -0.299740 5 8 0 -1.382388 -0.123654 0.049394 6 1 0 -0.425098 0.269836 -0.027459 7 1 0 -2.012698 0.536581 -0.218950 --------------------------------------------------------------------- Rotational constants (GHZ): 170.0386531 7.6405929 7.6021077 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 40.6743755754 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. Nuclear repulsion after empirical dispersion term = 40.6710041451 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.12D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.983811 0.179207 0.000472 0.000807 Ang= 20.65 deg. 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 canonical form, NReq=21000565. 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) = -133.036836215 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006037098 -0.001690328 0.003211884 2 1 0.002664133 -0.001255673 0.005691526 3 1 0.008522924 -0.010882505 0.001685379 4 1 -0.003559233 -0.003696372 -0.003048530 5 8 0.017183485 -0.031053942 0.019402625 6 1 -0.039650148 0.040370780 -0.025262235 7 1 0.008801741 0.008208041 -0.001680649 ------------------------------------------------------------------- Cartesian Forces: Max 0.040370780 RMS 0.016824140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037951720 RMS 0.010548185 Search for a local minimum. Step number 4 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.96D-02 DEPred=-1.44D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 8.4853D-01 1.2904D+00 Trust test= 1.36D+00 RLast= 4.30D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37823 R2 -0.00582 0.42660 R3 0.00456 0.00183 0.37658 R4 0.00245 -0.01676 0.00028 0.14811 R5 -0.00209 -0.00711 -0.00236 -0.00889 0.06569 R6 0.00205 -0.02121 -0.00261 0.04516 0.02838 R7 0.01546 -0.03380 0.00950 0.01069 -0.00227 A1 0.00014 -0.00550 -0.00064 0.00447 0.00166 A2 0.00012 0.00369 0.00054 -0.00116 -0.00004 A3 0.00041 -0.00292 0.00012 -0.00440 -0.00210 A4 -0.00143 0.00755 -0.00045 -0.00032 0.00094 A5 -0.00046 0.00121 -0.00044 0.00567 0.00319 A6 0.00192 -0.01872 -0.00075 0.01013 0.00327 A7 0.01058 -0.03870 0.00549 -0.04167 -0.01836 A8 -0.00281 -0.00874 -0.00351 0.00112 -0.00031 D1 0.00365 0.01049 0.00446 -0.00791 -0.00070 D2 -0.00100 -0.00243 -0.00118 0.00230 0.00038 D3 0.00662 -0.01162 0.00467 -0.00528 -0.00340 D4 -0.00362 0.01472 -0.00162 0.00055 0.00251 R6 R7 A1 A2 A3 R6 0.33474 R7 0.01541 0.44620 A1 0.00024 0.00268 0.16045 A2 -0.00359 -0.00119 -0.00041 0.16020 A3 0.00906 0.00174 0.00068 -0.00008 0.15919 A4 -0.00944 -0.00591 -0.00102 0.00034 0.00021 A5 -0.00959 -0.00113 -0.00043 -0.00016 0.00103 A6 0.00594 0.01181 0.00175 -0.00124 0.00149 A7 0.08682 0.03561 0.00798 -0.00166 -0.00718 A8 0.01631 -0.00260 0.00156 -0.00060 -0.00041 D1 -0.01337 0.00348 -0.00113 0.00054 -0.00050 D2 0.00265 -0.00111 0.00024 -0.00014 0.00019 D3 0.01128 0.01822 0.00134 -0.00034 -0.00069 D4 -0.01608 -0.01319 -0.00167 0.00054 0.00035 A4 A5 A6 A7 A8 A4 0.16057 A5 -0.00057 0.15881 A6 -0.00290 -0.00077 0.16626 A7 -0.00075 0.00926 0.01949 0.19093 A8 -0.00038 0.00146 0.00357 -0.00246 0.16329 D1 0.00074 -0.00068 -0.00308 -0.00773 -0.00328 D2 -0.00020 0.00009 0.00067 0.00240 0.00090 D3 -0.00099 0.00057 0.00455 -0.00205 -0.00281 D4 0.00116 -0.00083 -0.00527 -0.00190 0.00070 D1 D2 D3 D4 D1 0.00390 D2 -0.00043 0.00241 D3 0.00081 -0.00021 0.00870 D4 0.00013 -0.00004 -0.00368 0.00672 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.01493 0.03964 0.05298 0.07423 Eigenvalues --- 0.13424 0.16004 0.16036 0.16437 0.16743 Eigenvalues --- 0.33097 0.37211 0.37649 0.40450 0.49965 RFO step: Lambda=-7.64609534D-03 EMin= 3.71822950D-03 Quartic linear search produced a step of 0.84449. Iteration 1 RMS(Cart)= 0.09377201 RMS(Int)= 0.04050633 Iteration 2 RMS(Cart)= 0.03492424 RMS(Int)= 0.00506062 Iteration 3 RMS(Cart)= 0.00104356 RMS(Int)= 0.00476665 Iteration 4 RMS(Cart)= 0.00002152 RMS(Int)= 0.00476663 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00476663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90405 0.00602 -0.01413 0.02898 0.01485 1.91890 R2 1.91209 -0.00183 0.05621 -0.04980 0.00191 1.91400 R3 1.90385 0.00518 -0.00755 0.02051 0.01296 1.91681 R4 3.24542 0.00985 0.11467 0.07445 0.18859 3.43401 R5 3.10336 0.01323 0.18224 0.14263 0.32790 3.43127 R6 1.96126 -0.03795 -0.13395 -0.07280 -0.20675 1.75452 R7 1.79793 0.01203 -0.04593 0.07076 0.02483 1.82276 A1 1.90005 -0.00037 -0.02400 0.00233 -0.02452 1.87553 A2 1.89689 0.00058 0.00192 -0.00234 -0.00160 1.89529 A3 1.89161 0.00332 0.02517 0.02155 0.04613 1.93773 A4 1.88486 -0.00245 -0.00135 -0.02205 -0.01727 1.86759 A5 2.47140 -0.00406 -0.03398 -0.02722 -0.06291 2.40849 A6 1.90401 -0.00302 -0.05950 0.01554 -0.04396 1.86005 A7 2.56568 0.00837 0.12122 0.06740 0.18876 2.75443 A8 2.71723 0.00215 0.02410 -0.01435 -0.00833 2.70890 D1 -2.10378 -0.00266 -0.06634 -0.07766 -0.14166 -2.24544 D2 0.76394 -0.00303 -0.10707 -0.12125 -0.22396 0.53997 D3 -2.97857 -0.00571 -0.14595 0.06338 -0.08272 -3.06129 D4 -1.65649 0.00490 0.06130 0.07989 0.14133 -1.51515 Item Value Threshold Converged? Maximum Force 0.037952 0.000450 NO RMS Force 0.010548 0.000300 NO Maximum Displacement 0.269617 0.001800 NO RMS Displacement 0.109841 0.001200 NO Predicted change in Energy=-1.116443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.010125 -0.241102 0.141206 2 1 0 0.212132 -0.183627 1.130354 3 1 0 0.850252 -0.094178 -0.372620 4 1 0 -0.322062 -1.183791 -0.065927 5 8 0 -0.505611 2.115125 -1.080080 6 1 0 -0.134212 1.415024 -0.596405 7 1 0 0.154877 2.817840 -1.098220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015438 0.000000 3 H 1.012844 1.635276 0.000000 4 H 1.014333 1.648266 1.629613 0.000000 5 O 2.699787 3.268858 2.686983 3.456160 0.000000 6 H 1.817202 2.378516 1.815747 2.659048 0.928450 7 H 3.304623 3.738800 3.080566 4.160067 0.964564 6 7 6 H 0.000000 7 H 1.517657 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.286599 -0.023483 0.031826 2 1 0 1.702612 0.692051 0.620094 3 1 0 1.062288 0.406647 -0.857288 4 1 0 1.983739 -0.737140 -0.151372 5 8 0 -1.411333 -0.122049 0.049110 6 1 0 -0.522708 0.139786 -0.012593 7 1 0 -1.941465 0.639429 -0.214508 --------------------------------------------------------------------- Rotational constants (GHZ): 165.1917919 7.4048436 7.3420277 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 40.6084459722 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. Nuclear repulsion after empirical dispersion term = 40.6051103088 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 1.75D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996703 0.081115 0.000938 0.001782 Ang= 9.31 deg. 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 canonical form, NReq=21000565. 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) = -133.044853696 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005432372 -0.003913764 0.004883690 2 1 -0.000250306 -0.002245034 -0.000093199 3 1 0.005863210 -0.006169186 0.000247527 4 1 -0.001897108 0.000871188 0.000221665 5 8 -0.011544613 0.046744565 -0.028359044 6 1 0.005461288 -0.035158740 0.024156290 7 1 -0.003064844 -0.000129029 -0.001056929 ------------------------------------------------------------------- Cartesian Forces: Max 0.046744565 RMS 0.015634636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056319033 RMS 0.013344413 Search for a local minimum. Step number 5 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.02D-03 DEPred=-1.12D-02 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 1.4270D+00 1.7195D+00 Trust test= 7.18D-01 RLast= 5.73D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37749 R2 -0.00415 0.42469 R3 0.00394 0.00325 0.37607 R4 -0.00001 -0.01401 -0.00181 0.14417 R5 -0.00490 -0.00366 -0.00475 -0.01384 0.05954 R6 -0.00851 -0.02585 -0.01192 0.05317 0.03287 R7 0.01436 -0.03055 0.00860 0.00588 -0.00765 A1 0.00015 -0.00580 -0.00064 0.00493 0.00214 A2 0.00049 0.00358 0.00086 -0.00101 0.00024 A3 -0.00057 -0.00197 -0.00071 -0.00576 -0.00386 A4 -0.00162 0.00750 -0.00061 -0.00024 0.00097 A5 0.00079 -0.00020 0.00063 0.00770 0.00574 A6 0.00090 -0.01891 -0.00164 0.01051 0.00330 A7 0.01003 -0.03762 0.00502 -0.04325 -0.02019 A8 -0.00028 -0.01079 -0.00133 0.00398 0.00356 D1 0.00350 0.01043 0.00433 -0.00780 -0.00063 D2 -0.00101 -0.00245 -0.00119 0.00233 0.00040 D3 0.00825 -0.01355 0.00605 -0.00252 0.00004 D4 -0.00506 0.01641 -0.00285 -0.00188 -0.00052 R6 R7 A1 A2 A3 R6 0.62052 R7 -0.01169 0.44482 A1 0.00477 0.00258 0.16050 A2 -0.00935 -0.00034 -0.00053 0.16029 A3 0.01432 -0.00023 0.00088 -0.00007 0.15875 A4 -0.00481 -0.00639 -0.00094 0.00025 0.00028 A5 -0.01351 0.00132 -0.00066 -0.00023 0.00173 A6 0.02945 0.00931 0.00214 -0.00170 0.00183 A7 0.08167 0.03470 0.00802 -0.00145 -0.00779 A8 -0.00394 0.00266 0.00097 -0.00044 0.00046 D1 -0.00933 0.00310 -0.00106 0.00045 -0.00043 D2 0.00323 -0.00116 0.00025 -0.00015 0.00020 D3 0.00766 0.02135 0.00106 -0.00047 0.00027 D4 -0.01256 -0.01598 -0.00141 0.00065 -0.00050 A4 A5 A6 A7 A8 A4 0.16064 A5 -0.00061 0.15776 A6 -0.00252 -0.00095 0.16817 A7 -0.00085 0.01006 0.01897 0.19053 A8 -0.00067 -0.00002 0.00213 -0.00091 0.16189 D1 0.00081 -0.00073 -0.00275 -0.00781 -0.00357 D2 -0.00019 0.00008 0.00072 0.00240 0.00085 D3 -0.00102 -0.00085 0.00444 -0.00100 -0.00492 D4 0.00119 0.00042 -0.00514 -0.00283 0.00253 D1 D2 D3 D4 D1 0.00395 D2 -0.00042 0.00241 D3 0.00076 -0.00023 0.00677 D4 0.00018 -0.00003 -0.00199 0.00523 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.01052 0.03206 0.05573 0.07662 Eigenvalues --- 0.13586 0.16004 0.16011 0.16654 0.17158 Eigenvalues --- 0.37204 0.37580 0.38914 0.47850 0.64483 RFO step: Lambda=-6.04966594D-03 EMin= 3.70760448D-03 Quartic linear search produced a step of -0.17290. Iteration 1 RMS(Cart)= 0.04916299 RMS(Int)= 0.00281682 Iteration 2 RMS(Cart)= 0.00165909 RMS(Int)= 0.00054124 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00054110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91890 -0.00027 -0.00257 0.00519 0.00263 1.92153 R2 1.91400 0.00038 -0.00033 0.01339 0.01292 1.92691 R3 1.91681 -0.00027 -0.00224 0.00570 0.00346 1.92027 R4 3.43401 0.00709 -0.03261 0.08508 0.05231 3.48633 R5 3.43127 0.00811 -0.05669 0.20846 0.15200 3.58327 R6 1.75452 0.05632 0.03575 0.03373 0.06948 1.82399 R7 1.82276 -0.00217 -0.00429 0.00240 -0.00189 1.82087 A1 1.87553 0.00155 0.00424 -0.00487 -0.00061 1.87492 A2 1.89529 -0.00092 0.00028 -0.00951 -0.01044 1.88485 A3 1.93773 0.00310 -0.00798 0.02378 0.01466 1.95240 A4 1.86759 -0.00098 0.00299 0.01386 0.01739 1.88498 A5 2.40849 -0.00258 0.01088 -0.04346 -0.03367 2.37482 A6 1.86005 0.00437 0.00760 -0.00385 0.00375 1.86380 A7 2.75443 0.00481 -0.03264 0.09961 0.06728 2.82171 A8 2.70890 -0.00008 0.00144 -0.00354 -0.00272 2.70617 D1 -2.24544 -0.00133 0.02449 -0.04149 -0.01738 -2.26282 D2 0.53997 -0.00282 0.03872 -0.16020 -0.12074 0.41924 D3 -3.06129 -0.00319 0.01430 -0.02948 -0.01501 -3.07630 D4 -1.51515 0.00279 -0.02444 0.10164 0.07704 -1.43811 Item Value Threshold Converged? Maximum Force 0.056319 0.000450 NO RMS Force 0.013344 0.000300 NO Maximum Displacement 0.091919 0.001800 NO RMS Displacement 0.049339 0.001200 NO Predicted change in Energy=-3.355462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009796 -0.256408 0.145520 2 1 0 0.220427 -0.198680 1.138616 3 1 0 0.888028 -0.142819 -0.359999 4 1 0 -0.344693 -1.189178 -0.046487 5 8 0 -0.513706 2.159878 -1.120775 6 1 0 -0.163242 1.413974 -0.618340 7 1 0 0.148640 2.858523 -1.080227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016828 0.000000 3 H 1.019678 1.641542 0.000000 4 H 1.016164 1.644663 1.647046 0.000000 5 O 2.777768 3.347625 2.801081 3.521199 0.000000 6 H 1.844885 2.415523 1.896184 2.671393 0.965215 7 H 3.350302 3.778215 3.173874 4.206647 0.963561 6 7 6 H 0.000000 7 H 1.548332 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.319932 -0.021744 0.028281 2 1 0 1.739649 0.668371 0.645952 3 1 0 1.135719 0.438091 -0.862987 4 1 0 2.003640 -0.756076 -0.132621 5 8 0 -1.455958 -0.123259 0.039315 6 1 0 -0.520061 0.109653 0.000745 7 1 0 -1.950806 0.678244 -0.163583 --------------------------------------------------------------------- Rotational constants (GHZ): 161.2788033 7.0281373 6.9654287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 39.8964700797 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. Nuclear repulsion after empirical dispersion term = 39.8931962491 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 1.93D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999876 -0.015578 0.001187 0.001751 Ang= -1.80 deg. 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 canonical form, NReq=21000565. 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) = -133.049610913 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.008622717 -0.000702308 0.002621991 2 1 -0.000290137 -0.001290717 -0.001223896 3 1 0.000019680 -0.007380944 0.002880514 4 1 -0.000399047 0.002528770 -0.001097491 5 8 0.001951860 0.013589457 -0.007133477 6 1 -0.008357766 -0.006391025 0.004350153 7 1 -0.001547307 -0.000353232 -0.000397794 ------------------------------------------------------------------- Cartesian Forces: Max 0.013589457 RMS 0.005010322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014002320 RMS 0.004338400 Search for a local minimum. Step number 6 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.76D-03 DEPred=-3.36D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.4000D+00 7.2378D-01 Trust test= 1.42D+00 RLast= 2.41D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37779 R2 -0.00249 0.43262 R3 0.00444 0.00591 0.37687 R4 0.00157 -0.00822 0.00062 0.14564 R5 -0.00429 -0.00437 -0.00396 -0.02009 0.04769 R6 0.00611 0.02540 0.01043 0.06158 -0.03190 R7 0.01403 -0.03133 0.00812 0.00655 -0.00500 A1 0.00030 -0.00553 -0.00042 0.00442 0.00064 A2 0.00003 0.00224 0.00018 -0.00069 0.00307 A3 -0.00032 -0.00145 -0.00035 -0.00645 -0.00612 A4 -0.00088 0.01010 0.00051 0.00022 -0.00226 A5 0.00089 0.00214 0.00088 0.01239 0.01174 A6 0.00186 -0.01582 -0.00019 0.01043 -0.00181 A7 0.01048 -0.04049 0.00549 -0.05327 -0.03642 A8 -0.00046 -0.01174 -0.00163 0.00312 0.00332 D1 0.00332 0.01019 0.00408 -0.00704 0.00132 D2 -0.00111 -0.00307 -0.00135 0.00164 -0.00003 D3 0.00793 -0.01515 0.00555 -0.00387 -0.00019 D4 -0.00478 0.01811 -0.00239 -0.00004 0.00058 R6 R7 A1 A2 A3 R6 0.64722 R7 -0.00370 0.44434 A1 -0.00092 0.00287 0.16032 A2 -0.00428 -0.00080 -0.00024 0.15990 A3 0.00646 0.00020 0.00063 0.00034 0.15837 A4 -0.00316 -0.00600 -0.00122 0.00049 -0.00011 A5 0.03298 -0.00025 0.00019 -0.00204 0.00303 A6 0.02495 0.01005 0.00165 -0.00111 0.00113 A7 -0.02013 0.03854 0.00588 0.00279 -0.01104 A8 -0.01175 0.00282 0.00089 -0.00021 0.00034 D1 -0.00112 0.00270 -0.00083 0.00005 -0.00008 D2 -0.00326 -0.00099 0.00017 0.00007 0.00007 D3 -0.00458 0.02159 0.00096 -0.00012 0.00010 D4 0.00472 -0.01642 -0.00120 0.00008 -0.00016 A4 A5 A6 A7 A8 A4 0.16074 A5 0.00172 0.15523 A6 -0.00272 0.00248 0.16741 A7 -0.00593 0.01780 0.01115 0.16877 A8 -0.00106 -0.00014 0.00162 -0.00102 0.16200 D1 0.00121 -0.00181 -0.00206 -0.00504 -0.00348 D2 -0.00051 0.00015 0.00028 0.00195 0.00091 D3 -0.00164 -0.00113 0.00366 -0.00095 -0.00473 D4 0.00206 0.00026 -0.00397 -0.00171 0.00236 D1 D2 D3 D4 D1 0.00365 D2 -0.00033 0.00244 D3 0.00087 -0.00012 0.00708 D4 -0.00008 -0.00011 -0.00229 0.00546 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00792 0.01823 0.05820 0.07810 Eigenvalues --- 0.13615 0.15799 0.16007 0.16698 0.17365 Eigenvalues --- 0.37208 0.37585 0.40093 0.48098 0.66186 RFO step: Lambda=-5.98541618D-03 EMin= 3.69212072D-03 Quartic linear search produced a step of 1.06544. Iteration 1 RMS(Cart)= 0.06383386 RMS(Int)= 0.08843824 Iteration 2 RMS(Cart)= 0.06220296 RMS(Int)= 0.02836890 Iteration 3 RMS(Cart)= 0.02451403 RMS(Int)= 0.00559744 Iteration 4 RMS(Cart)= 0.00061873 RMS(Int)= 0.00553831 Iteration 5 RMS(Cart)= 0.00000624 RMS(Int)= 0.00553831 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00553831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92153 -0.00133 0.00280 -0.00456 -0.00177 1.91976 R2 1.92691 -0.00508 0.01376 -0.01150 0.00152 1.92843 R3 1.92027 -0.00197 0.00369 -0.00656 -0.00288 1.91739 R4 3.48633 0.00244 0.05574 0.09256 0.14711 3.63344 R5 3.58327 0.00719 0.16195 0.30531 0.46867 4.05194 R6 1.82399 0.01400 0.07402 -0.03379 0.04023 1.86422 R7 1.82087 -0.00134 -0.00202 -0.00730 -0.00931 1.81155 A1 1.87492 0.00119 -0.00065 -0.00021 -0.00279 1.87213 A2 1.88485 0.00032 -0.01113 -0.00824 -0.03133 1.85353 A3 1.95240 0.00248 0.01562 0.03168 0.03697 1.98936 A4 1.88498 -0.00312 0.01853 -0.00748 0.01582 1.90080 A5 2.37482 -0.00346 -0.03587 -0.07655 -0.12068 2.25414 A6 1.86380 0.00168 0.00400 -0.01067 -0.00667 1.85713 A7 2.82171 0.00485 0.07168 0.13923 0.21959 3.04130 A8 2.70617 0.00054 -0.00290 -0.01859 -0.02430 2.68188 D1 -2.26282 -0.00094 -0.01852 -0.08653 -0.10907 -2.37189 D2 0.41924 -0.00245 -0.12864 -0.24396 -0.36322 0.05602 D3 -3.07630 -0.00213 -0.01599 0.00379 -0.00735 -3.08365 D4 -1.43811 0.00177 0.08208 0.12212 0.19935 -1.23876 Item Value Threshold Converged? Maximum Force 0.014002 0.000450 NO RMS Force 0.004338 0.000300 NO Maximum Displacement 0.272890 0.001800 NO RMS Displacement 0.129283 0.001200 NO Predicted change in Energy=-3.296722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.067598 -0.268386 0.142101 2 1 0 0.247381 -0.193476 1.139150 3 1 0 0.972981 -0.287226 -0.328331 4 1 0 -0.393379 -1.161641 0.003921 5 8 0 -0.514359 2.237160 -1.209995 6 1 0 -0.267727 1.417047 -0.720327 7 1 0 0.132754 2.901811 -0.968212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015894 0.000000 3 H 1.020481 1.639752 0.000000 4 H 1.014642 1.623780 1.655879 0.000000 5 O 2.905959 3.465072 3.059745 3.611105 0.000000 6 H 1.922734 2.513320 2.144193 2.681409 0.986503 7 H 3.359641 3.746320 3.359373 4.211116 0.958632 6 7 6 H 0.000000 7 H 1.557677 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.370282 -0.013475 0.020517 2 1 0 1.781202 0.670368 0.649439 3 1 0 1.334122 0.411108 -0.906739 4 1 0 2.012317 -0.798821 -0.002274 5 8 0 -1.533823 -0.117280 0.019402 6 1 0 -0.552448 -0.016826 0.018078 7 1 0 -1.896581 0.766741 -0.057345 --------------------------------------------------------------------- Rotational constants (GHZ): 153.2141512 6.4779747 6.4150399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 39.0258636157 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. Nuclear repulsion after empirical dispersion term = 39.0226930954 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.09D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999961 0.006430 0.003722 0.004701 Ang= 1.01 deg. 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 canonical form, NReq=21000565. 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) = -133.054394072 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0037 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 0.006415881 0.002549348 0.001631429 2 1 0.000516181 0.001386379 -0.000072507 3 1 -0.002970500 -0.005418151 0.002457408 4 1 0.000119295 0.000606299 -0.003967220 5 8 0.001605848 -0.008274522 0.001782407 6 1 -0.007901948 0.006890721 -0.002984917 7 1 0.002215243 0.002259926 0.001153399 ------------------------------------------------------------------- Cartesian Forces: Max 0.008274522 RMS 0.003886844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007412675 RMS 0.003017983 Search for a local minimum. Step number 7 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.78D-03 DEPred=-3.30D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 2.4000D+00 2.1057D+00 Trust test= 1.45D+00 RLast= 7.02D-01 DXMaxT set to 2.11D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37807 R2 -0.00351 0.42752 R3 0.00476 0.00429 0.37723 R4 0.00025 -0.00709 -0.00110 0.15034 R5 -0.00397 0.00258 -0.00320 -0.01818 0.04063 R6 0.00160 0.03851 0.00502 0.08146 -0.03385 R7 0.01536 -0.03230 0.00985 0.00189 -0.00709 A1 0.00036 -0.00431 -0.00029 0.00474 -0.00061 A2 0.00044 -0.00033 0.00060 -0.00306 0.00452 A3 -0.00114 -0.00177 -0.00147 -0.00395 -0.00398 A4 -0.00120 0.01055 0.00012 0.00141 -0.00197 A5 -0.00021 -0.00252 -0.00081 0.01393 0.01844 A6 0.00151 -0.01416 -0.00058 0.01226 -0.00255 A7 0.01092 -0.03417 0.00638 -0.05202 -0.04318 A8 -0.00066 -0.01347 -0.00198 0.00304 0.00535 D1 0.00329 0.00888 0.00396 -0.00747 0.00261 D2 -0.00061 -0.00349 -0.00070 -0.00015 -0.00076 D3 0.00818 -0.01660 0.00581 -0.00526 0.00059 D4 -0.00509 0.01934 -0.00274 0.00146 0.00013 R6 R7 A1 A2 A3 R6 0.71843 R7 -0.02368 0.44897 A1 -0.00133 0.00252 0.16010 A2 -0.01125 0.00162 0.00002 0.16036 A3 0.01845 -0.00225 0.00100 -0.00126 0.15954 A4 0.00162 -0.00719 -0.00117 -0.00005 0.00055 A5 0.04727 -0.00163 0.00136 -0.00469 0.00299 A6 0.03079 0.00820 0.00151 -0.00159 0.00231 A7 -0.02413 0.03713 0.00468 0.00439 -0.00934 A8 -0.00947 0.00296 0.00125 -0.00080 -0.00000 D1 -0.00107 0.00316 -0.00061 -0.00018 -0.00052 D2 -0.01084 0.00079 0.00004 0.00097 -0.00088 D3 -0.00875 0.02300 0.00110 0.00017 -0.00083 D4 0.00969 -0.01793 -0.00128 -0.00035 0.00079 A4 A5 A6 A7 A8 A4 0.16104 A5 0.00226 0.15102 A6 -0.00230 0.00423 0.16784 A7 -0.00579 0.02384 0.01027 0.16236 A8 -0.00103 -0.00176 0.00198 0.00087 0.16146 D1 0.00114 -0.00308 -0.00195 -0.00380 -0.00386 D2 -0.00097 -0.00043 -0.00042 0.00146 0.00095 D3 -0.00196 -0.00263 0.00338 -0.00007 -0.00506 D4 0.00242 0.00157 -0.00359 -0.00229 0.00261 D1 D2 D3 D4 D1 0.00341 D2 -0.00016 0.00312 D3 0.00074 0.00041 0.00726 D4 -0.00002 -0.00068 -0.00255 0.00579 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00383 0.00972 0.06831 0.08671 Eigenvalues --- 0.13665 0.15564 0.16120 0.16754 0.17573 Eigenvalues --- 0.37205 0.37565 0.39948 0.47430 0.74264 RFO step: Lambda=-1.25799331D-03 EMin= 3.34643526D-03 Quartic linear search produced a step of 0.58778. Iteration 1 RMS(Cart)= 0.00873397 RMS(Int)= 0.11122103 Iteration 2 RMS(Cart)= 0.00229357 RMS(Int)= 0.10897859 Iteration 3 RMS(Cart)= 0.00224203 RMS(Int)= 0.10678327 Iteration 4 RMS(Cart)= 0.00219392 RMS(Int)= 0.10463216 Iteration 5 RMS(Cart)= 0.00214890 RMS(Int)= 0.10252268 Iteration 6 RMS(Cart)= 0.00210666 RMS(Int)= 0.10045247 Iteration 7 RMS(Cart)= 0.00206696 RMS(Int)= 0.09841942 Iteration 8 RMS(Cart)= 0.00202845 RMS(Int)= 0.09642266 Iteration 9 RMS(Cart)= 0.00193446 RMS(Int)= 0.09451518 New curvilinear step failed, DQL= 5.27D+00 SP=-2.33D-01. ITry= 1 IFail=1 DXMaxC= 6.06D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00853452 RMS(Int)= 0.10857625 Iteration 2 RMS(Cart)= 0.00227913 RMS(Int)= 0.10631007 Iteration 3 RMS(Cart)= 0.00222731 RMS(Int)= 0.10409262 Iteration 4 RMS(Cart)= 0.00217903 RMS(Int)= 0.10192085 Iteration 5 RMS(Cart)= 0.00213392 RMS(Int)= 0.09979202 Iteration 6 RMS(Cart)= 0.00209169 RMS(Int)= 0.09770367 Iteration 7 RMS(Cart)= 0.00205204 RMS(Int)= 0.09565357 Iteration 8 RMS(Cart)= 0.00196265 RMS(Int)= 0.09369001 Iteration 9 RMS(Cart)= 0.00187290 RMS(Int)= 0.09181334 Iteration 10 RMS(Cart)= 0.00179058 RMS(Int)= 0.09001634 New curvilinear step failed, DQL= 5.28D+00 SP=-2.27D-01. ITry= 2 IFail=1 DXMaxC= 6.29D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00833853 RMS(Int)= 0.10595879 Iteration 2 RMS(Cart)= 0.00226500 RMS(Int)= 0.10366745 Iteration 3 RMS(Cart)= 0.00221284 RMS(Int)= 0.10142664 Iteration 4 RMS(Cart)= 0.00216436 RMS(Int)= 0.09923310 Iteration 5 RMS(Cart)= 0.00211915 RMS(Int)= 0.09708395 Iteration 6 RMS(Cart)= 0.00207689 RMS(Int)= 0.09497659 Iteration 7 RMS(Cart)= 0.00199519 RMS(Int)= 0.09294999 Iteration 8 RMS(Cart)= 0.00190119 RMS(Int)= 0.09101620 Iteration 9 RMS(Cart)= 0.00181526 RMS(Int)= 0.08916725 Iteration 10 RMS(Cart)= 0.00173642 RMS(Int)= 0.08739613 Iteration 11 RMS(Cart)= 0.00166384 RMS(Int)= 0.08569670 New curvilinear step failed, DQL= 5.29D+00 SP=-2.22D-01. ITry= 3 IFail=1 DXMaxC= 6.46D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00814622 RMS(Int)= 0.10337073 Iteration 2 RMS(Cart)= 0.00225134 RMS(Int)= 0.10105264 Iteration 3 RMS(Cart)= 0.00219879 RMS(Int)= 0.09878705 Iteration 4 RMS(Cart)= 0.00215005 RMS(Int)= 0.09657052 Iteration 5 RMS(Cart)= 0.00210470 RMS(Int)= 0.09439997 Iteration 6 RMS(Cart)= 0.00203271 RMS(Int)= 0.09230226 Iteration 7 RMS(Cart)= 0.00193372 RMS(Int)= 0.09030433 Iteration 8 RMS(Cart)= 0.00184357 RMS(Int)= 0.08839727 Iteration 9 RMS(Cart)= 0.00176113 RMS(Int)= 0.08657329 Iteration 10 RMS(Cart)= 0.00168547 RMS(Int)= 0.08482560 Iteration 11 RMS(Cart)= 0.00161578 RMS(Int)= 0.08314819 Iteration 12 RMS(Cart)= 0.00155139 RMS(Int)= 0.08153575 New curvilinear step failed, DQL= 5.29D+00 SP=-2.16D-01. ITry= 4 IFail=1 DXMaxC= 6.58D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00795788 RMS(Int)= 0.10081433 Iteration 2 RMS(Cart)= 0.00223837 RMS(Int)= 0.09846767 Iteration 3 RMS(Cart)= 0.00218533 RMS(Int)= 0.09617573 Iteration 4 RMS(Cart)= 0.00213626 RMS(Int)= 0.09393482 Iteration 5 RMS(Cart)= 0.00207614 RMS(Int)= 0.09175645 Iteration 6 RMS(Cart)= 0.00197125 RMS(Int)= 0.08968614 Iteration 7 RMS(Cart)= 0.00187613 RMS(Int)= 0.08771379 Iteration 8 RMS(Cart)= 0.00178948 RMS(Int)= 0.08583068 Iteration 9 RMS(Cart)= 0.00171021 RMS(Int)= 0.08402920 Iteration 10 RMS(Cart)= 0.00163744 RMS(Int)= 0.08230271 Iteration 11 RMS(Cart)= 0.00157040 RMS(Int)= 0.08064532 Iteration 12 RMS(Cart)= 0.00150845 RMS(Int)= 0.07905184 Iteration 13 RMS(Cart)= 0.00145104 RMS(Int)= 0.07751763 New curvilinear step failed, DQL= 5.30D+00 SP=-2.10D-01. ITry= 5 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00777378 RMS(Int)= 0.09829208 Iteration 2 RMS(Cart)= 0.00222633 RMS(Int)= 0.09591475 Iteration 3 RMS(Cart)= 0.00217268 RMS(Int)= 0.09359466 Iteration 4 RMS(Cart)= 0.00212319 RMS(Int)= 0.09132780 Iteration 5 RMS(Cart)= 0.00201501 RMS(Int)= 0.08917499 Iteration 6 RMS(Cart)= 0.00191396 RMS(Int)= 0.08712864 Iteration 7 RMS(Cart)= 0.00182230 RMS(Int)= 0.08517883 Iteration 8 RMS(Cart)= 0.00173879 RMS(Int)= 0.08331696 Iteration 9 RMS(Cart)= 0.00166241 RMS(Int)= 0.08153558 Iteration 10 RMS(Cart)= 0.00159227 RMS(Int)= 0.07982812 Iteration 11 RMS(Cart)= 0.00152765 RMS(Int)= 0.07818882 Iteration 12 RMS(Cart)= 0.00146793 RMS(Int)= 0.07661255 Iteration 13 RMS(Cart)= 0.00141257 RMS(Int)= 0.07509476 Iteration 14 RMS(Cart)= 0.00136113 RMS(Int)= 0.07363138 New curvilinear step failed, DQL= 5.30D+00 SP=-2.05D-01. ITry= 6 IFail=1 DXMaxC= 6.66D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00759424 RMS(Int)= 0.09580666 Iteration 2 RMS(Cart)= 0.00221552 RMS(Int)= 0.09339626 Iteration 3 RMS(Cart)= 0.00216108 RMS(Int)= 0.09104594 Iteration 4 RMS(Cart)= 0.00206737 RMS(Int)= 0.08879731 Iteration 5 RMS(Cart)= 0.00195904 RMS(Int)= 0.08666550 Iteration 6 RMS(Cart)= 0.00186130 RMS(Int)= 0.08463906 Iteration 7 RMS(Cart)= 0.00177268 RMS(Int)= 0.08270818 Iteration 8 RMS(Cart)= 0.00169195 RMS(Int)= 0.08086435 Iteration 9 RMS(Cart)= 0.00161811 RMS(Int)= 0.07910019 Iteration 10 RMS(Cart)= 0.00155031 RMS(Int)= 0.07740919 Iteration 11 RMS(Cart)= 0.00148785 RMS(Int)= 0.07578567 Iteration 12 RMS(Cart)= 0.00143013 RMS(Int)= 0.07422454 Iteration 13 RMS(Cart)= 0.00137663 RMS(Int)= 0.07272131 Iteration 14 RMS(Cart)= 0.00132690 RMS(Int)= 0.07127195 Iteration 15 RMS(Cart)= 0.00128056 RMS(Int)= 0.06987285 Iteration 16 RMS(Cart)= 0.00123729 RMS(Int)= 0.06852074 New curvilinear step failed, DQL= 5.31D+00 SP=-1.98D-01. ITry= 7 IFail=1 DXMaxC= 6.87D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00741959 RMS(Int)= 0.09336103 Iteration 2 RMS(Cart)= 0.00220631 RMS(Int)= 0.09091473 Iteration 3 RMS(Cart)= 0.00212939 RMS(Int)= 0.08855486 Iteration 4 RMS(Cart)= 0.00201211 RMS(Int)= 0.08632460 Iteration 5 RMS(Cart)= 0.00190697 RMS(Int)= 0.08421049 Iteration 6 RMS(Cart)= 0.00181216 RMS(Int)= 0.08220111 Iteration 7 RMS(Cart)= 0.00172622 RMS(Int)= 0.08028666 Iteration 8 RMS(Cart)= 0.00164797 RMS(Int)= 0.07845868 Iteration 9 RMS(Cart)= 0.00157642 RMS(Int)= 0.07670981 Iteration 10 RMS(Cart)= 0.00151075 RMS(Int)= 0.07503359 Iteration 11 RMS(Cart)= 0.00145024 RMS(Int)= 0.07342437 Iteration 12 RMS(Cart)= 0.00139435 RMS(Int)= 0.07187709 Iteration 13 RMS(Cart)= 0.00134254 RMS(Int)= 0.07038729 Iteration 14 RMS(Cart)= 0.00129440 RMS(Int)= 0.06895096 Iteration 15 RMS(Cart)= 0.00124954 RMS(Int)= 0.06756452 Iteration 16 RMS(Cart)= 0.00120766 RMS(Int)= 0.06622473 Iteration 17 RMS(Cart)= 0.00116845 RMS(Int)= 0.06492868 New curvilinear step failed, DQL= 5.31D+00 SP=-1.93D-01. ITry= 8 IFail=1 DXMaxC= 6.79D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00725018 RMS(Int)= 0.09095840 Iteration 2 RMS(Cart)= 0.00219917 RMS(Int)= 0.08847284 Iteration 3 RMS(Cart)= 0.00207579 RMS(Int)= 0.08612731 Iteration 4 RMS(Cart)= 0.00196140 RMS(Int)= 0.08391137 Iteration 5 RMS(Cart)= 0.00185894 RMS(Int)= 0.08181148 Iteration 6 RMS(Cart)= 0.00176664 RMS(Int)= 0.07981614 Iteration 7 RMS(Cart)= 0.00168303 RMS(Int)= 0.07791552 Iteration 8 RMS(Cart)= 0.00160696 RMS(Int)= 0.07610111 Iteration 9 RMS(Cart)= 0.00153743 RMS(Int)= 0.07436556 Iteration 10 RMS(Cart)= 0.00147364 RMS(Int)= 0.07270240 Iteration 11 RMS(Cart)= 0.00141491 RMS(Int)= 0.07110597 Iteration 12 RMS(Cart)= 0.00136065 RMS(Int)= 0.06957123 Iteration 13 RMS(Cart)= 0.00131038 RMS(Int)= 0.06809373 Iteration 14 RMS(Cart)= 0.00126368 RMS(Int)= 0.06666947 Iteration 15 RMS(Cart)= 0.00122017 RMS(Int)= 0.06529488 Iteration 16 RMS(Cart)= 0.00117954 RMS(Int)= 0.06396673 Iteration 17 RMS(Cart)= 0.00113656 RMS(Int)= 0.06268792 Iteration 18 RMS(Cart)= 0.00108727 RMS(Int)= 0.06146585 Iteration 19 RMS(Cart)= 0.00104138 RMS(Int)= 0.06029654 Iteration 20 RMS(Cart)= 0.00099855 RMS(Int)= 0.05917638 New curvilinear step failed, DQL= 5.32D+00 SP=-1.90D-01. ITry= 9 IFail=1 DXMaxC= 7.15D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00708639 RMS(Int)= 0.08860226 Iteration 2 RMS(Cart)= 0.00215518 RMS(Int)= 0.08611756 Iteration 3 RMS(Cart)= 0.00202875 RMS(Int)= 0.08377988 Iteration 4 RMS(Cart)= 0.00191647 RMS(Int)= 0.08157272 Iteration 5 RMS(Cart)= 0.00181606 RMS(Int)= 0.07948226 Iteration 6 RMS(Cart)= 0.00172571 RMS(Int)= 0.07749682 Iteration 7 RMS(Cart)= 0.00164399 RMS(Int)= 0.07560640 Iteration 8 RMS(Cart)= 0.00156969 RMS(Int)= 0.07380244 Iteration 9 RMS(Cart)= 0.00150184 RMS(Int)= 0.07207746 Iteration 10 RMS(Cart)= 0.00143964 RMS(Int)= 0.07042497 Iteration 11 RMS(Cart)= 0.00138240 RMS(Int)= 0.06883924 Iteration 12 RMS(Cart)= 0.00132956 RMS(Int)= 0.06731523 Iteration 13 RMS(Cart)= 0.00128062 RMS(Int)= 0.06584844 Iteration 14 RMS(Cart)= 0.00123517 RMS(Int)= 0.06443487 Iteration 15 RMS(Cart)= 0.00118106 RMS(Int)= 0.06308468 Iteration 16 RMS(Cart)= 0.00112720 RMS(Int)= 0.06179748 Iteration 17 RMS(Cart)= 0.00107726 RMS(Int)= 0.06056860 Iteration 18 RMS(Cart)= 0.00103084 RMS(Int)= 0.05939386 Iteration 19 RMS(Cart)= 0.00098759 RMS(Int)= 0.05826949 Iteration 20 RMS(Cart)= 0.00094724 RMS(Int)= 0.05719206 Iteration 21 RMS(Cart)= 0.00090949 RMS(Int)= 0.05615850 Iteration 22 RMS(Cart)= 0.00087413 RMS(Int)= 0.05516598 Iteration 23 RMS(Cart)= 0.00084094 RMS(Int)= 0.05421193 Iteration 24 RMS(Cart)= 0.00080973 RMS(Int)= 0.05329401 New curvilinear step failed, DQL= 5.33D+00 SP=-1.88D-01. ITry=10 IFail=1 DXMaxC= 7.76D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.02263602 RMS(Int)= 0.09464165 XScale= 4.65154901 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.02270902 RMS(Int)= 0.06997836 XScale= 1.79634280 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.02330657 RMS(Int)= 0.60704958 XScale= 0.18594246 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01398394 RMS(Int)= 0.09860427 XScale= 0.91010494 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00279679 RMS(Int)= 0.06875564 XScale= 1.63775384 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00281317 RMS(Int)= 0.06856230 XScale= 1.48975207 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00283350 RMS(Int)= 0.06983418 XScale= 1.35015673 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00285902 RMS(Int)= 0.07315049 XScale= 1.21686037 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00289167 RMS(Int)= 0.07931954 XScale= 1.08737073 RedQX1 iteration 3 Try 6 RMS(Cart)= 0.00293461 RMS(Int)= 0.08971480 XScale= 0.95754619 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00234769 RMS(Int)= 0.08668828 XScale= 0.98827605 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00046954 RMS(Int)= 0.08035562 XScale= 1.06998354 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00047065 RMS(Int)= 0.08146524 XScale= 1.05266284 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00047182 RMS(Int)= 0.08265230 XScale= 1.03539640 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00047303 RMS(Int)= 0.08392121 XScale= 1.01817027 RedQX1 iteration 5 Try 5 RMS(Cart)= 0.00047430 RMS(Int)= 0.08527698 XScale= 1.00096838 RedQX1 iteration 5 Try 6 RMS(Cart)= 0.00047563 RMS(Int)= 0.08672540 XScale= 0.98377185 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00045661 RMS(Int)= 0.08666219 XScale= 0.98448968 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00009132 RMS(Int)= 0.08553489 XScale= 0.99778282 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.08532784 XScale= 1.00033546 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00001827 RMS(Int)= 0.08537883 XScale= 0.99970259 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00001827 RMS(Int)= 0.08542994 XScale= 0.99906975 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00001827 RMS(Int)= 0.08548117 XScale= 0.99843696 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.08548112 XScale= 0.99843757 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.08544015 XScale= 0.99894348 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.08543198 XScale= 0.99904451 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.08543402 XScale= 0.99901926 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.08543606 XScale= 0.99899401 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.08543606 XScale= 0.99899401 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.08543443 XScale= 0.99901421 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.08543484 XScale= 0.99900916 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.08543525 XScale= 0.99900411 RedQX1 iteration 13 Try 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.08543565 XScale= 0.99899906 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.08543565 XScale= 0.99899906 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.08543533 XScale= 0.99900310 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91976 0.00012 -0.00104 0.00274 0.00130 1.92107 R2 1.92843 -0.00536 0.00089 -0.00829 0.00170 1.93013 R3 1.91739 -0.00005 -0.00169 0.00364 0.00362 1.92101 R4 3.63344 -0.00231 0.08647 0.00502 0.05134 3.68479 R5 4.05194 0.00422 0.27548 0.10331 0.20513 4.25707 R6 1.86422 -0.00741 0.02365 -0.01868 0.00470 1.86892 R7 1.81155 0.00335 -0.00547 0.01152 0.01153 1.82309 A1 1.87213 0.00068 -0.00164 0.00022 -0.00037 1.87176 A2 1.85353 0.00304 -0.01841 0.02172 -0.00306 1.85047 A3 1.98936 0.00011 0.02173 -0.00061 0.00772 1.99708 A4 1.90080 -0.00435 0.00930 -0.02864 -0.00979 1.89101 A5 2.25414 -0.00421 -0.07093 -0.04404 -0.06509 2.18905 A6 1.85713 -0.00037 -0.00392 -0.00700 -0.00679 1.85034 A7 3.04130 0.00261 0.12907 0.03579 0.09014 3.13144 A8 2.68188 0.00090 -0.01428 0.00139 -0.00852 2.67336 D1 -2.37189 -0.00031 -0.06411 -0.00984 -0.25279 -2.62468 D2 0.05602 -0.00064 -0.21349 -0.03727 -0.34140 -0.28538 D3 -3.08365 -0.00055 -0.00432 -0.04942 0.18315 -2.90050 D4 -1.23876 0.00012 0.11718 -0.02560 0.04608 -1.19268 Item Value Threshold Converged? Maximum Force 0.007413 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.143657 0.001800 NO RMS Displacement 0.061921 0.001200 NO Predicted change in Energy=-7.358489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.094397 -0.265097 0.137490 2 1 0 0.261392 -0.171552 1.135891 3 1 0 1.005314 -0.363246 -0.313969 4 1 0 -0.416974 -1.135622 0.018864 5 8 0 -0.509700 2.257893 -1.243270 6 1 0 -0.302696 1.412185 -0.774195 7 1 0 0.113517 2.910729 -0.902503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016584 0.000000 3 H 1.021380 1.640811 0.000000 4 H 1.016556 1.623995 1.652345 0.000000 5 O 2.938862 3.486717 3.166897 3.621813 0.000000 6 H 1.949904 2.544572 2.252743 2.670828 0.988992 7 H 3.341829 3.698293 3.443920 4.183694 0.964736 6 7 6 H 0.000000 7 H 1.560554 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.381303 -0.008449 0.018012 2 1 0 1.778321 0.706691 0.621662 3 1 0 1.429510 0.342894 -0.939825 4 1 0 1.996802 -0.813840 0.094773 5 8 0 -1.555688 -0.113255 0.013988 6 1 0 -0.567583 -0.071449 0.016621 7 1 0 -1.860667 0.800889 -0.031223 --------------------------------------------------------------------- Rotational constants (GHZ): 148.7823151 6.3482944 6.2847601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.7664757070 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. Nuclear repulsion after empirical dispersion term = 38.7633340984 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.15D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999662 0.025861 0.002018 0.002002 Ang= 2.98 deg. 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 canonical form, NReq=21000565. 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) = -133.055484376 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0039 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 0.005383705 0.000515644 0.000532764 2 1 0.000591702 0.001449701 -0.000605410 3 1 -0.003958821 -0.003435330 0.002708994 4 1 0.000597216 0.001511365 -0.003278445 5 8 0.004731819 -0.006716077 0.004142341 6 1 -0.005519438 0.008939628 -0.002957274 7 1 -0.001826183 -0.002264933 -0.000542969 ------------------------------------------------------------------- Cartesian Forces: Max 0.008939628 RMS 0.003735893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009995165 RMS 0.003161682 Search for a local minimum. Step number 8 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.09D-03 DEPred=-7.36D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 3.5413D+00 1.5694D+00 Trust test= 1.48D+00 RLast= 5.23D-01 DXMaxT set to 2.11D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37683 R2 0.00194 0.40869 R3 0.00385 0.01013 0.37723 R4 0.00068 -0.00820 -0.00051 0.15030 R5 -0.00483 0.00883 -0.00292 -0.01751 0.04129 R6 0.00522 0.03175 0.01099 0.08159 -0.02685 R7 0.00964 0.00188 0.00898 0.00522 -0.00647 A1 0.00015 -0.00179 0.00015 0.00506 0.00005 A2 -0.00012 0.00212 0.00019 -0.00287 0.00413 A3 -0.00032 -0.00340 -0.00014 -0.00394 -0.00243 A4 0.00093 0.00045 0.00138 0.00056 -0.00091 A5 0.00195 -0.01133 0.00101 0.01329 0.02024 A6 0.00090 -0.01073 -0.00075 0.01259 -0.00259 A7 0.00985 -0.02659 0.00665 -0.05121 -0.04247 A8 -0.00106 -0.01401 -0.00311 0.00283 0.00392 D1 0.00360 0.00682 0.00393 -0.00769 0.00247 D2 0.00020 -0.00724 -0.00019 -0.00046 -0.00032 D3 0.00670 -0.01254 0.00384 -0.00512 -0.00163 D4 -0.00445 0.01823 -0.00166 0.00149 0.00140 R6 R7 A1 A2 A3 R6 0.72432 R7 0.00943 0.43924 A1 0.00218 0.00450 0.16059 A2 -0.00964 -0.00098 -0.00007 0.16011 A3 0.01964 0.00514 0.00177 -0.00089 0.15977 A4 -0.00600 0.00111 -0.00108 0.00091 -0.00118 A5 0.04216 0.00948 0.00193 -0.00371 0.00181 A6 0.03393 0.00677 0.00166 -0.00186 0.00301 A7 -0.01579 0.03748 0.00543 0.00390 -0.00749 A8 -0.01246 -0.00307 0.00045 -0.00098 -0.00064 D1 -0.00324 0.00330 -0.00078 -0.00004 -0.00100 D2 -0.01357 0.00409 0.00011 0.00134 -0.00150 D3 -0.00881 0.01184 0.00008 -0.00049 -0.00080 D4 0.01085 -0.01198 -0.00064 -0.00007 0.00102 A4 A5 A6 A7 A8 A4 0.15754 A5 -0.00153 0.14735 A6 -0.00138 0.00539 0.16766 A7 -0.00443 0.02607 0.01018 0.16312 A8 0.00002 -0.00136 0.00144 -0.00080 0.16238 D1 0.00073 -0.00371 -0.00190 -0.00395 -0.00344 D2 -0.00231 -0.00186 -0.00006 0.00203 0.00131 D3 0.00095 -0.00037 0.00229 -0.00273 -0.00444 D4 0.00106 0.00068 -0.00303 -0.00078 0.00206 D1 D2 D3 D4 D1 0.00344 D2 -0.00033 0.00261 D3 0.00145 0.00147 0.00667 D4 -0.00041 -0.00116 -0.00260 0.00602 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00349 0.01404 0.07068 0.08803 Eigenvalues --- 0.13653 0.15382 0.16061 0.16736 0.17633 Eigenvalues --- 0.37095 0.37597 0.39841 0.44339 0.74391 RFO step: Lambda=-6.61471712D-04 EMin= 1.24235476D-03 Quartic linear search produced a step of 0.91276. Iteration 1 RMS(Cart)= 0.00531901 RMS(Int)= 0.11227847 Iteration 2 RMS(Cart)= 0.00058650 RMS(Int)= 0.11129208 Iteration 3 RMS(Cart)= 0.00058066 RMS(Int)= 0.11030286 Iteration 4 RMS(Cart)= 0.00057447 RMS(Int)= 0.10930509 Iteration 5 RMS(Cart)= 0.00056839 RMS(Int)= 0.10828625 Iteration 6 RMS(Cart)= 0.00056184 RMS(Int)= 0.10722164 Iteration 7 RMS(Cart)= 0.00055467 RMS(Int)= 0.10604022 Iteration 8 RMS(Cart)= 0.00054598 RMS(Int)= 0.10433382 Iteration 9 RMS(Cart)= 0.00053070 RMS(Int)= 1.16522874 Iteration 10 RMS(Cart)= 0.00083110 RMS(Int)= 0.10402371 Iteration 11 RMS(Cart)= 0.00053013 RMS(Int)= 1.16511449 Iteration 12 RMS(Cart)= 0.00082212 RMS(Int)= 0.10318312 Iteration 13 RMS(Cart)= 0.00052204 RMS(Int)= 1.16560004 Iteration 14 RMS(Cart)= 0.00080620 RMS(Int)= 0.10177336 Iteration 15 RMS(Cart)= 0.00050540 RMS(Int)= 1.16674388 Iteration 16 RMS(Cart)= 0.00078797 RMS(Int)= 0.09977013 Iteration 17 RMS(Cart)= 0.00048209 RMS(Int)= 1.16859482 Iteration 18 RMS(Cart)= 0.00076976 RMS(Int)= 0.09731169 Iteration 19 RMS(Cart)= 0.00045338 RMS(Int)= 1.17099299 Iteration 20 RMS(Cart)= 0.00075440 RMS(Int)= 0.09482459 Iteration 21 RMS(Cart)= 0.00040062 RMS(Int)= 1.17341260 Iteration 22 RMS(Cart)= 0.00073953 RMS(Int)= 0.09317833 Iteration 23 RMS(Cart)= 0.00036801 RMS(Int)= 1.17464606 Iteration 24 RMS(Cart)= 0.00072573 RMS(Int)= 0.09240545 Iteration 25 RMS(Cart)= 0.00035777 RMS(Int)= 1.17433412 Iteration 26 RMS(Cart)= 0.00071259 RMS(Int)= 0.09261351 Iteration 27 RMS(Cart)= 0.00037235 RMS(Int)= 1.17078282 Iteration 28 RMS(Cart)= 0.00069972 RMS(Int)= 0.09528039 Iteration 29 RMS(Cart)= 0.00043449 RMS(Int)= 1.16677165 Iteration 30 RMS(Cart)= 0.00068625 RMS(Int)= 0.09813550 Iteration 31 RMS(Cart)= 0.00046475 RMS(Int)= 1.16462924 Iteration 32 RMS(Cart)= 0.00067245 RMS(Int)= 0.09930593 Iteration 33 RMS(Cart)= 0.00047547 RMS(Int)= 1.16375733 Iteration 34 RMS(Cart)= 0.00065869 RMS(Int)= 0.09920946 Iteration 35 RMS(Cart)= 0.00047407 RMS(Int)= 1.16393439 Iteration 36 RMS(Cart)= 0.00064527 RMS(Int)= 0.09782800 Iteration 37 RMS(Cart)= 0.00046166 RMS(Int)= 1.16540084 Iteration 38 RMS(Cart)= 0.00063238 RMS(Int)= 0.09444887 Iteration 39 RMS(Cart)= 0.00043131 RMS(Int)= 1.16910215 Iteration 40 RMS(Cart)= 0.00062028 RMS(Int)= 0.08830093 Iteration 41 RMS(Cart)= 0.00033335 RMS(Int)= 1.17608163 Iteration 42 RMS(Cart)= 0.00060985 RMS(Int)= 0.08568888 Iteration 43 RMS(Cart)= 0.00027856 RMS(Int)= 1.17867484 Iteration 44 RMS(Cart)= 0.00060061 RMS(Int)= 0.08492842 Iteration 45 RMS(Cart)= 0.00026703 RMS(Int)= 1.17685787 Iteration 46 RMS(Cart)= 0.00059188 RMS(Int)= 0.08676607 Iteration 47 RMS(Cart)= 0.00031671 RMS(Int)= 0.08345089 Iteration 48 RMS(Cart)= 0.00024324 RMS(Int)= 1.18073846 Iteration 49 RMS(Cart)= 0.00057991 RMS(Int)= 0.08203870 Iteration 50 RMS(Cart)= 0.00021479 RMS(Int)= 1.18066824 Iteration 51 RMS(Cart)= 0.00057220 RMS(Int)= 0.08295449 Iteration 52 RMS(Cart)= 0.00024321 RMS(Int)= 0.08206841 Iteration 53 RMS(Cart)= 0.00022596 RMS(Int)= 1.18147213 Iteration 54 RMS(Cart)= 0.00056200 RMS(Int)= 0.08155704 Iteration 55 RMS(Cart)= 0.00021939 RMS(Int)= 0.08015881 Iteration 56 RMS(Cart)= 0.00018878 RMS(Int)= 1.18357998 Iteration 57 RMS(Cart)= 0.00055274 RMS(Int)= 0.07933589 Iteration 58 RMS(Cart)= 0.00017359 RMS(Int)= 0.07864967 Iteration 59 RMS(Cart)= 0.00015963 RMS(Int)= 1.18501720 Iteration 60 RMS(Cart)= 0.00054453 RMS(Int)= 0.07817570 Iteration 61 RMS(Cart)= 0.00015245 RMS(Int)= 0.07781441 Iteration 62 RMS(Cart)= 0.00014675 RMS(Int)= 1.18444697 Iteration 63 RMS(Cart)= 0.00053691 RMS(Int)= 0.07870779 Iteration 64 RMS(Cart)= 0.00017355 RMS(Int)= 0.07832728 Iteration 65 RMS(Cart)= 0.00016828 RMS(Int)= 0.07645011 Iteration 66 RMS(Cart)= 0.00012247 RMS(Int)= 1.18708705 Iteration 67 RMS(Cart)= 0.00052787 RMS(Int)= 0.07586562 Iteration 68 RMS(Cart)= 0.00011166 RMS(Int)= 0.07565678 Iteration 69 RMS(Cart)= 0.00010946 RMS(Int)= 0.07530044 Iteration 70 RMS(Cart)= 0.00010143 RMS(Int)= 1.18808973 Iteration 71 RMS(Cart)= 0.00052035 RMS(Int)= 0.07504752 Iteration 72 RMS(Cart)= 0.00009859 RMS(Int)= 0.07488854 Iteration 73 RMS(Cart)= 0.00009652 RMS(Int)= 0.07470510 Iteration 74 RMS(Cart)= 0.00009370 RMS(Int)= 0.07435962 Iteration 75 RMS(Cart)= 0.00008654 RMS(Int)= 1.18895711 Iteration 76 RMS(Cart)= 0.00051268 RMS(Int)= 0.07407644 Iteration 77 RMS(Cart)= 0.00008243 RMS(Int)= 0.07395200 Iteration 78 RMS(Cart)= 0.00008073 RMS(Int)= 0.07381810 Iteration 79 RMS(Cart)= 0.00007908 RMS(Int)= 0.07365214 Iteration 80 RMS(Cart)= 0.00007637 RMS(Int)= 0.07202771 Iteration 81 RMS(Cart)= 0.00002715 RMS(Int)= 1.19158029 Iteration 82 RMS(Cart)= 0.00050572 RMS(Int)= 0.07181472 Iteration 83 RMS(Cart)= 0.00003002 RMS(Int)= 0.07177754 Iteration 84 RMS(Cart)= 0.00002969 RMS(Int)= 0.07174057 Iteration 85 RMS(Cart)= 0.00002935 RMS(Int)= 0.07170375 Iteration 86 RMS(Cart)= 0.00002901 RMS(Int)= 0.07166705 Iteration 87 RMS(Cart)= 0.00002867 RMS(Int)= 0.07163039 Iteration 88 RMS(Cart)= 0.00002832 RMS(Int)= 0.07159367 Iteration 89 RMS(Cart)= 0.00002796 RMS(Int)= 0.07155675 Iteration 90 RMS(Cart)= 0.00002759 RMS(Int)= 0.07151935 Iteration 91 RMS(Cart)= 0.00002719 RMS(Int)= 0.07148101 Iteration 92 RMS(Cart)= 0.00002676 RMS(Int)= 0.07144069 Iteration 93 RMS(Cart)= 0.00002627 RMS(Int)= 0.07139538 Iteration 94 RMS(Cart)= 0.00002562 RMS(Int)= 0.07132631 Iteration 95 RMS(Cart)= 0.00002430 RMS(Int)= 1.19210163 Iteration 96 RMS(Cart)= 0.00048853 RMS(Int)= 0.07119356 Iteration 97 RMS(Cart)= 0.00002248 RMS(Int)= 0.07116640 Iteration 98 RMS(Cart)= 0.00002223 RMS(Int)= 0.07113946 Iteration 99 RMS(Cart)= 0.00002200 RMS(Int)= 0.07111272 Iteration100 RMS(Cart)= 0.00002178 RMS(Int)= 0.07108616 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 9.80D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00525284 RMS(Int)= 0.10998842 Iteration 2 RMS(Cart)= 0.00057784 RMS(Int)= 0.10900910 Iteration 3 RMS(Cart)= 0.00057209 RMS(Int)= 0.10802636 Iteration 4 RMS(Cart)= 0.00056622 RMS(Int)= 0.10703334 Iteration 5 RMS(Cart)= 0.00056015 RMS(Int)= 0.10601692 Iteration 6 RMS(Cart)= 0.00055370 RMS(Int)= 0.10494880 Iteration 7 RMS(Cart)= 0.00054655 RMS(Int)= 0.10374272 Iteration 8 RMS(Cart)= 0.00053765 RMS(Int)= 0.10177489 Iteration 9 RMS(Cart)= 0.00051932 RMS(Int)= 1.16773262 Iteration 10 RMS(Cart)= 0.00081710 RMS(Int)= 0.10027648 Iteration 11 RMS(Cart)= 0.00050317 RMS(Int)= 1.16901589 Iteration 12 RMS(Cart)= 0.00080071 RMS(Int)= 0.09785791 Iteration 13 RMS(Cart)= 0.00046372 RMS(Int)= 1.17139215 Iteration 14 RMS(Cart)= 0.00078318 RMS(Int)= 0.09501135 Iteration 15 RMS(Cart)= 0.00040036 RMS(Int)= 1.17426396 Iteration 16 RMS(Cart)= 0.00076733 RMS(Int)= 0.09307431 Iteration 17 RMS(Cart)= 0.00035995 RMS(Int)= 1.17586601 Iteration 18 RMS(Cart)= 0.00075276 RMS(Int)= 0.09212379 Iteration 19 RMS(Cart)= 0.00034532 RMS(Int)= 1.17577902 Iteration 20 RMS(Cart)= 0.00073899 RMS(Int)= 0.09217905 Iteration 21 RMS(Cart)= 0.00035701 RMS(Int)= 1.17112800 Iteration 22 RMS(Cart)= 0.00072579 RMS(Int)= 0.09570886 Iteration 23 RMS(Cart)= 0.00045203 RMS(Int)= 1.16767406 Iteration 24 RMS(Cart)= 0.00071104 RMS(Int)= 0.09794894 Iteration 25 RMS(Cart)= 0.00047634 RMS(Int)= 1.16616087 Iteration 26 RMS(Cart)= 0.00069609 RMS(Int)= 0.09841378 Iteration 27 RMS(Cart)= 0.00048071 RMS(Int)= 1.16585277 Iteration 28 RMS(Cart)= 0.00068140 RMS(Int)= 0.09754643 Iteration 29 RMS(Cart)= 0.00047227 RMS(Int)= 1.16676380 Iteration 30 RMS(Cart)= 0.00066721 RMS(Int)= 0.09483821 Iteration 31 RMS(Cart)= 0.00044654 RMS(Int)= 1.16969892 Iteration 32 RMS(Cart)= 0.00065378 RMS(Int)= 0.08858154 Iteration 33 RMS(Cart)= 0.00032958 RMS(Int)= 1.17686649 Iteration 34 RMS(Cart)= 0.00064237 RMS(Int)= 0.08598982 Iteration 35 RMS(Cart)= 0.00027438 RMS(Int)= 1.17941192 Iteration 36 RMS(Cart)= 0.00063231 RMS(Int)= 0.08522694 Iteration 37 RMS(Cart)= 0.00026306 RMS(Int)= 1.17685034 Iteration 38 RMS(Cart)= 0.00062285 RMS(Int)= 0.08760541 Iteration 39 RMS(Cart)= 0.00032722 RMS(Int)= 0.08344063 Iteration 40 RMS(Cart)= 0.00023193 RMS(Int)= 1.18178193 Iteration 41 RMS(Cart)= 0.00060968 RMS(Int)= 0.08203790 Iteration 42 RMS(Cart)= 0.00020316 RMS(Int)= 1.18067349 Iteration 43 RMS(Cart)= 0.00060136 RMS(Int)= 0.08375730 Iteration 44 RMS(Cart)= 0.00025273 RMS(Int)= 0.08281747 Iteration 45 RMS(Cart)= 0.00023414 RMS(Int)= 1.18149286 Iteration 46 RMS(Cart)= 0.00059004 RMS(Int)= 0.08220663 Iteration 47 RMS(Cart)= 0.00022574 RMS(Int)= 0.07989949 Iteration 48 RMS(Cart)= 0.00017158 RMS(Int)= 1.18483427 Iteration 49 RMS(Cart)= 0.00057998 RMS(Int)= 0.07901245 Iteration 50 RMS(Cart)= 0.00015461 RMS(Int)= 0.07853050 Iteration 51 RMS(Cart)= 0.00014534 RMS(Int)= 1.18598369 Iteration 52 RMS(Cart)= 0.00057135 RMS(Int)= 0.07821925 Iteration 53 RMS(Cart)= 0.00014262 RMS(Int)= 0.07792680 Iteration 54 RMS(Cart)= 0.00013798 RMS(Int)= 0.07711982 Iteration 55 RMS(Cart)= 0.00011943 RMS(Int)= 1.18745403 Iteration 56 RMS(Cart)= 0.00056193 RMS(Int)= 0.07659110 Iteration 57 RMS(Cart)= 0.00011067 RMS(Int)= 0.07639112 Iteration 58 RMS(Cart)= 0.00010786 RMS(Int)= 0.07609664 Iteration 59 RMS(Cart)= 0.00010188 RMS(Int)= 1.18818806 Iteration 60 RMS(Cart)= 0.00055360 RMS(Int)= 0.07593308 Iteration 61 RMS(Cart)= 0.00010220 RMS(Int)= 0.07576788 Iteration 62 RMS(Cart)= 0.00010007 RMS(Int)= 0.07557789 Iteration 63 RMS(Cart)= 0.00009710 RMS(Int)= 0.07522405 Iteration 64 RMS(Cart)= 0.00008967 RMS(Int)= 1.18900453 Iteration 65 RMS(Cart)= 0.00054469 RMS(Int)= 0.07490165 Iteration 66 RMS(Cart)= 0.00008531 RMS(Int)= 0.07477058 Iteration 67 RMS(Cart)= 0.00008360 RMS(Int)= 0.07462758 Iteration 68 RMS(Cart)= 0.00008165 RMS(Int)= 0.07444000 Iteration 69 RMS(Cart)= 0.00007839 RMS(Int)= 1.18917450 Iteration 70 RMS(Cart)= 0.00053679 RMS(Int)= 0.07462908 Iteration 71 RMS(Cart)= 0.00008745 RMS(Int)= 0.07449768 Iteration 72 RMS(Cart)= 0.00008590 RMS(Int)= 0.07435749 Iteration 73 RMS(Cart)= 0.00008399 RMS(Int)= 0.07419177 Iteration 74 RMS(Cart)= 0.00008139 RMS(Int)= 0.07375533 Iteration 75 RMS(Cart)= 0.00007139 RMS(Int)= 1.19012162 Iteration 76 RMS(Cart)= 0.00052845 RMS(Int)= 0.07341470 Iteration 77 RMS(Cart)= 0.00006582 RMS(Int)= 0.07332063 Iteration 78 RMS(Cart)= 0.00006480 RMS(Int)= 0.07322295 Iteration 79 RMS(Cart)= 0.00006356 RMS(Int)= 0.07311707 Iteration 80 RMS(Cart)= 0.00006212 RMS(Int)= 0.07298303 Iteration 81 RMS(Cart)= 0.00005988 RMS(Int)= 1.18940088 Iteration 82 RMS(Cart)= 0.00051949 RMS(Int)= 0.07391137 Iteration 83 RMS(Cart)= 0.00008805 RMS(Int)= 0.07377876 Iteration 84 RMS(Cart)= 0.00008664 RMS(Int)= 0.07363681 Iteration 85 RMS(Cart)= 0.00008456 RMS(Int)= 0.07346920 Iteration 86 RMS(Cart)= 0.00008196 RMS(Int)= 0.07302786 Iteration 87 RMS(Cart)= 0.00007235 RMS(Int)= 1.19032672 Iteration 88 RMS(Cart)= 0.00051282 RMS(Int)= 0.07269436 Iteration 89 RMS(Cart)= 0.00006635 RMS(Int)= 0.07259886 Iteration 90 RMS(Cart)= 0.00006529 RMS(Int)= 0.07249931 Iteration 91 RMS(Cart)= 0.00006404 RMS(Int)= 0.07239020 Iteration 92 RMS(Cart)= 0.00006254 RMS(Int)= 0.07224532 Iteration 93 RMS(Cart)= 0.00006003 RMS(Int)= 1.19067886 Iteration 94 RMS(Cart)= 0.00050595 RMS(Int)= 0.07232566 Iteration 95 RMS(Cart)= 0.00006510 RMS(Int)= 0.07223473 Iteration 96 RMS(Cart)= 0.00006411 RMS(Int)= 0.07214161 Iteration 97 RMS(Cart)= 0.00006304 RMS(Int)= 0.07204387 Iteration 98 RMS(Cart)= 0.00006182 RMS(Int)= 0.07193442 Iteration 99 RMS(Cart)= 0.00006026 RMS(Int)= 0.07177125 Iteration100 RMS(Cart)= 0.00005723 RMS(Int)= 1.19116525 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 9.17D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00518967 RMS(Int)= 0.10770719 Iteration 2 RMS(Cart)= 0.00056951 RMS(Int)= 0.10673477 Iteration 3 RMS(Cart)= 0.00056391 RMS(Int)= 0.10575809 Iteration 4 RMS(Cart)= 0.00055819 RMS(Int)= 0.10476962 Iteration 5 RMS(Cart)= 0.00055222 RMS(Int)= 0.10375514 Iteration 6 RMS(Cart)= 0.00054583 RMS(Int)= 0.10268212 Iteration 7 RMS(Cart)= 0.00053869 RMS(Int)= 0.10144451 Iteration 8 RMS(Cart)= 0.00052900 RMS(Int)= 0.09897169 Iteration 9 RMS(Cart)= 0.00049781 RMS(Int)= 1.17029800 Iteration 10 RMS(Cart)= 0.00079494 RMS(Int)= 0.09551362 Iteration 11 RMS(Cart)= 0.00042057 RMS(Int)= 1.17400881 Iteration 12 RMS(Cart)= 0.00077814 RMS(Int)= 0.09236179 Iteration 13 RMS(Cart)= 0.00034812 RMS(Int)= 1.17724956 Iteration 14 RMS(Cart)= 0.00076321 RMS(Int)= 0.09080365 Iteration 15 RMS(Cart)= 0.00031707 RMS(Int)= 1.17819566 Iteration 16 RMS(Cart)= 0.00074944 RMS(Int)= 0.09034910 Iteration 17 RMS(Cart)= 0.00031566 RMS(Int)= 1.17386304 Iteration 18 RMS(Cart)= 0.00073640 RMS(Int)= 0.09370390 Iteration 19 RMS(Cart)= 0.00041123 RMS(Int)= 1.16694935 Iteration 20 RMS(Cart)= 0.00072224 RMS(Int)= 0.09887806 Iteration 21 RMS(Cart)= 0.00049867 RMS(Int)= 1.16501135 Iteration 22 RMS(Cart)= 0.00070646 RMS(Int)= 0.09953640 Iteration 23 RMS(Cart)= 0.00050390 RMS(Int)= 1.16481150 Iteration 24 RMS(Cart)= 0.00069076 RMS(Int)= 0.09794611 Iteration 25 RMS(Cart)= 0.00048859 RMS(Int)= 1.16660500 Iteration 26 RMS(Cart)= 0.00067582 RMS(Int)= 0.08905875 Iteration 27 RMS(Cart)= 0.00033921 RMS(Int)= 1.17700423 Iteration 28 RMS(Cart)= 0.00066337 RMS(Int)= 0.08526713 Iteration 29 RMS(Cart)= 0.00025372 RMS(Int)= 1.18109870 Iteration 30 RMS(Cart)= 0.00065292 RMS(Int)= 0.08428629 Iteration 31 RMS(Cart)= 0.00023680 RMS(Int)= 1.17769384 Iteration 32 RMS(Cart)= 0.00064335 RMS(Int)= 0.08743501 Iteration 33 RMS(Cart)= 0.00032189 RMS(Int)= 0.08415457 Iteration 34 RMS(Cart)= 0.00024737 RMS(Int)= 1.18151927 Iteration 35 RMS(Cart)= 0.00062923 RMS(Int)= 0.08257849 Iteration 36 RMS(Cart)= 0.00021511 RMS(Int)= 1.18216747 Iteration 37 RMS(Cart)= 0.00061963 RMS(Int)= 0.08289333 Iteration 38 RMS(Cart)= 0.00023035 RMS(Int)= 0.08205198 Iteration 39 RMS(Cart)= 0.00021347 RMS(Int)= 1.18303727 Iteration 40 RMS(Cart)= 0.00060859 RMS(Int)= 0.08144509 Iteration 41 RMS(Cart)= 0.00020514 RMS(Int)= 0.08036160 Iteration 42 RMS(Cart)= 0.00018138 RMS(Int)= 1.18478101 Iteration 43 RMS(Cart)= 0.00059823 RMS(Int)= 0.07956941 Iteration 44 RMS(Cart)= 0.00016752 RMS(Int)= 0.07898714 Iteration 45 RMS(Cart)= 0.00015574 RMS(Int)= 1.18598338 Iteration 46 RMS(Cart)= 0.00058877 RMS(Int)= 0.07853478 Iteration 47 RMS(Cart)= 0.00015013 RMS(Int)= 0.07818838 Iteration 48 RMS(Cart)= 0.00014471 RMS(Int)= 1.18471937 Iteration 49 RMS(Cart)= 0.00057956 RMS(Int)= 0.07952314 Iteration 50 RMS(Cart)= 0.00018430 RMS(Int)= 0.07908679 Iteration 51 RMS(Cart)= 0.00017690 RMS(Int)= 1.18183411 Iteration 52 RMS(Cart)= 0.00057046 RMS(Int)= 0.08156300 Iteration 53 RMS(Cart)= 0.00024283 RMS(Int)= 0.08063144 Iteration 54 RMS(Cart)= 0.00022492 RMS(Int)= 1.18263746 Iteration 55 RMS(Cart)= 0.00056017 RMS(Int)= 0.08000100 Iteration 56 RMS(Cart)= 0.00021590 RMS(Int)= 0.07677665 Iteration 57 RMS(Cart)= 0.00014022 RMS(Int)= 1.18715837 Iteration 58 RMS(Cart)= 0.00055128 RMS(Int)= 0.07600886 Iteration 59 RMS(Cart)= 0.00012544 RMS(Int)= 0.07571730 Iteration 60 RMS(Cart)= 0.00012053 RMS(Int)= 1.18682646 Iteration 61 RMS(Cart)= 0.00054363 RMS(Int)= 0.07655398 Iteration 62 RMS(Cart)= 0.00014662 RMS(Int)= 0.07626262 Iteration 63 RMS(Cart)= 0.00014286 RMS(Int)= 0.07571041 Iteration 64 RMS(Cart)= 0.00013104 RMS(Int)= 1.18766472 Iteration 65 RMS(Cart)= 0.00053485 RMS(Int)= 0.07528510 Iteration 66 RMS(Cart)= 0.00012510 RMS(Int)= 0.07503001 Iteration 67 RMS(Cart)= 0.00012152 RMS(Int)= 0.07439030 Iteration 68 RMS(Cart)= 0.00010697 RMS(Int)= 1.18898693 Iteration 69 RMS(Cart)= 0.00052658 RMS(Int)= 0.07392958 Iteration 70 RMS(Cart)= 0.00009922 RMS(Int)= 0.07375567 Iteration 71 RMS(Cart)= 0.00009690 RMS(Int)= 0.07352605 Iteration 72 RMS(Cart)= 0.00009288 RMS(Int)= 1.18919427 Iteration 73 RMS(Cart)= 0.00051953 RMS(Int)= 0.07377388 Iteration 74 RMS(Cart)= 0.00010313 RMS(Int)= 0.07360414 Iteration 75 RMS(Cart)= 0.00010106 RMS(Int)= 0.07340720 Iteration 76 RMS(Cart)= 0.00009796 RMS(Int)= 0.07302060 Iteration 77 RMS(Cart)= 0.00008998 RMS(Int)= 1.18998405 Iteration 78 RMS(Cart)= 0.00051146 RMS(Int)= 0.07268980 Iteration 79 RMS(Cart)= 0.00008501 RMS(Int)= 0.07255435 Iteration 80 RMS(Cart)= 0.00008332 RMS(Int)= 0.07240177 Iteration 81 RMS(Cart)= 0.00008111 RMS(Int)= 0.07216507 Iteration 82 RMS(Cart)= 0.00007667 RMS(Int)= 1.19066688 Iteration 83 RMS(Cart)= 0.00050439 RMS(Int)= 0.07198304 Iteration 84 RMS(Cart)= 0.00007514 RMS(Int)= 0.07187068 Iteration 85 RMS(Cart)= 0.00007401 RMS(Int)= 0.07175102 Iteration 86 RMS(Cart)= 0.00007230 RMS(Int)= 0.07161268 Iteration 87 RMS(Cart)= 0.00007024 RMS(Int)= 0.07133711 Iteration 88 RMS(Cart)= 0.00006453 RMS(Int)= 1.19143974 Iteration 89 RMS(Cart)= 0.00049717 RMS(Int)= 0.07107208 Iteration 90 RMS(Cart)= 0.00006042 RMS(Int)= 0.07098635 Iteration 91 RMS(Cart)= 0.00005952 RMS(Int)= 0.07089794 Iteration 92 RMS(Cart)= 0.00005846 RMS(Int)= 0.07080385 Iteration 93 RMS(Cart)= 0.00005726 RMS(Int)= 0.07069343 Iteration 94 RMS(Cart)= 0.00005560 RMS(Int)= 0.07044358 Iteration 95 RMS(Cart)= 0.00005021 RMS(Int)= 1.19225319 Iteration 96 RMS(Cart)= 0.00048952 RMS(Int)= 0.07019688 Iteration 97 RMS(Cart)= 0.00004609 RMS(Int)= 0.07013512 Iteration 98 RMS(Cart)= 0.00004549 RMS(Int)= 0.07007285 Iteration 99 RMS(Cart)= 0.00004484 RMS(Int)= 0.07000950 Iteration100 RMS(Cart)= 0.00004415 RMS(Int)= 0.06994394 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 8.98D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00512960 RMS(Int)= 0.10543541 Iteration 2 RMS(Cart)= 0.00056152 RMS(Int)= 0.10446974 Iteration 3 RMS(Cart)= 0.00055607 RMS(Int)= 0.10349892 Iteration 4 RMS(Cart)= 0.00055042 RMS(Int)= 0.10251490 Iteration 5 RMS(Cart)= 0.00054417 RMS(Int)= 0.10150148 Iteration 6 RMS(Cart)= 0.00053648 RMS(Int)= 0.10042023 Iteration 7 RMS(Cart)= 0.00052810 RMS(Int)= 0.09913405 Iteration 8 RMS(Cart)= 0.00051744 RMS(Int)= 0.09507654 Iteration 9 RMS(Cart)= 0.00042689 RMS(Int)= 1.17417033 Iteration 10 RMS(Cart)= 0.00077208 RMS(Int)= 0.08957432 Iteration 11 RMS(Cart)= 0.00029214 RMS(Int)= 1.18048255 Iteration 12 RMS(Cart)= 0.00075794 RMS(Int)= 0.08794880 Iteration 13 RMS(Cart)= 0.00025808 RMS(Int)= 1.18130367 Iteration 14 RMS(Cart)= 0.00074523 RMS(Int)= 0.08781957 Iteration 15 RMS(Cart)= 0.00026563 RMS(Int)= 0.08644430 Iteration 16 RMS(Cart)= 0.00023266 RMS(Int)= 1.18307115 Iteration 17 RMS(Cart)= 0.00072902 RMS(Int)= 0.08531382 Iteration 18 RMS(Cart)= 0.00021141 RMS(Int)= 0.08249768 Iteration 19 RMS(Cart)= 0.00013346 RMS(Int)= 1.18758394 Iteration 20 RMS(Cart)= 0.00071555 RMS(Int)= 0.08169812 Iteration 21 RMS(Cart)= 0.00011908 RMS(Int)= 0.08148056 Iteration 22 RMS(Cart)= 0.00011630 RMS(Int)= 0.08108995 Iteration 23 RMS(Cart)= 0.00010658 RMS(Int)= 1.18869828 Iteration 24 RMS(Cart)= 0.00070283 RMS(Int)= 0.08058440 Iteration 25 RMS(Cart)= 0.00010060 RMS(Int)= 0.08042605 Iteration 26 RMS(Cart)= 0.00009842 RMS(Int)= 0.08024692 Iteration 27 RMS(Cart)= 0.00009548 RMS(Int)= 0.07992445 Iteration 28 RMS(Cart)= 0.00008808 RMS(Int)= 1.18955699 Iteration 29 RMS(Cart)= 0.00068988 RMS(Int)= 0.07945882 Iteration 30 RMS(Cart)= 0.00008287 RMS(Int)= 0.07933654 Iteration 31 RMS(Cart)= 0.00008114 RMS(Int)= 0.07920773 Iteration 32 RMS(Cart)= 0.00007932 RMS(Int)= 0.07905797 Iteration 33 RMS(Cart)= 0.00007682 RMS(Int)= 0.07866556 Iteration 34 RMS(Cart)= 0.00006781 RMS(Int)= 1.19057667 Iteration 35 RMS(Cart)= 0.00067730 RMS(Int)= 0.07819179 Iteration 36 RMS(Cart)= 0.00006040 RMS(Int)= 0.07810857 Iteration 37 RMS(Cart)= 0.00005947 RMS(Int)= 0.07802402 Iteration 38 RMS(Cart)= 0.00005845 RMS(Int)= 0.07793652 Iteration 39 RMS(Cart)= 0.00005732 RMS(Int)= 0.07784146 Iteration 40 RMS(Cart)= 0.00005592 RMS(Int)= 0.07771624 Iteration 41 RMS(Cart)= 0.00005355 RMS(Int)= 1.19102668 Iteration 42 RMS(Cart)= 0.00066565 RMS(Int)= 0.07751056 Iteration 43 RMS(Cart)= 0.00005489 RMS(Int)= 0.07743703 Iteration 44 RMS(Cart)= 0.00005412 RMS(Int)= 0.07736316 Iteration 45 RMS(Cart)= 0.00005329 RMS(Int)= 0.07728841 Iteration 46 RMS(Cart)= 0.00005242 RMS(Int)= 0.07721158 Iteration 47 RMS(Cart)= 0.00005147 RMS(Int)= 0.07712980 Iteration 48 RMS(Cart)= 0.00005033 RMS(Int)= 0.07703224 Iteration 49 RMS(Cart)= 0.00004869 RMS(Int)= 0.07654804 Iteration 50 RMS(Cart)= 0.00004995 RMS(Int)= 1.19209883 Iteration 51 RMS(Cart)= 0.00065334 RMS(Int)= 0.07611084 Iteration 52 RMS(Cart)= 0.00002890 RMS(Int)= 0.07607439 Iteration 53 RMS(Cart)= 0.00002856 RMS(Int)= 0.07603818 Iteration 54 RMS(Cart)= 0.00002822 RMS(Int)= 0.07600219 Iteration 55 RMS(Cart)= 0.00002788 RMS(Int)= 0.07596636 Iteration 56 RMS(Cart)= 0.00002753 RMS(Int)= 0.07593065 Iteration 57 RMS(Cart)= 0.00002717 RMS(Int)= 0.07589495 Iteration 58 RMS(Cart)= 0.00002681 RMS(Int)= 0.07585914 Iteration 59 RMS(Cart)= 0.00002643 RMS(Int)= 0.07582298 Iteration 60 RMS(Cart)= 0.00002604 RMS(Int)= 0.07578604 Iteration 61 RMS(Cart)= 0.00002560 RMS(Int)= 0.07574736 Iteration 62 RMS(Cart)= 0.00002511 RMS(Int)= 0.07570395 Iteration 63 RMS(Cart)= 0.00002445 RMS(Int)= 0.07563323 Iteration 64 RMS(Cart)= 0.00002291 RMS(Int)= 1.19268460 Iteration 65 RMS(Cart)= 0.00064236 RMS(Int)= 0.07533131 Iteration 66 RMS(Cart)= 0.00002005 RMS(Int)= 0.07530670 Iteration 67 RMS(Cart)= 0.00001984 RMS(Int)= 0.07528230 Iteration 68 RMS(Cart)= 0.00001962 RMS(Int)= 0.07525812 Iteration 69 RMS(Cart)= 0.00001941 RMS(Int)= 0.07523415 Iteration 70 RMS(Cart)= 0.00001920 RMS(Int)= 0.07521038 Iteration 71 RMS(Cart)= 0.00001899 RMS(Int)= 0.07518680 Iteration 72 RMS(Cart)= 0.00001878 RMS(Int)= 0.07516339 Iteration 73 RMS(Cart)= 0.00001858 RMS(Int)= 0.07514016 Iteration 74 RMS(Cart)= 0.00001838 RMS(Int)= 0.07511707 Iteration 75 RMS(Cart)= 0.00001818 RMS(Int)= 0.07509411 Iteration 76 RMS(Cart)= 0.00001794 RMS(Int)= 0.07507131 Iteration 77 RMS(Cart)= 0.00001772 RMS(Int)= 0.07504860 Iteration 78 RMS(Cart)= 0.00001751 RMS(Int)= 0.07502594 Iteration 79 RMS(Cart)= 0.00001729 RMS(Int)= 0.07500327 Iteration 80 RMS(Cart)= 0.00001706 RMS(Int)= 0.07498049 Iteration 81 RMS(Cart)= 0.00001682 RMS(Int)= 0.07495745 Iteration 82 RMS(Cart)= 0.00001657 RMS(Int)= 0.07493381 Iteration 83 RMS(Cart)= 0.00001629 RMS(Int)= 0.07490885 Iteration 84 RMS(Cart)= 0.00001597 RMS(Int)= 0.07488004 Iteration 85 RMS(Cart)= 0.00001551 RMS(Int)= 0.07481675 Iteration 86 RMS(Cart)= 0.00003310 RMS(Int)= 1.19317581 Iteration 87 RMS(Cart)= 0.00063107 RMS(Int)= 0.07445746 Iteration 88 RMS(Cart)= 0.00000936 RMS(Int)= 0.07444624 Iteration 89 RMS(Cart)= 0.00000929 RMS(Int)= 0.07443511 Iteration 90 RMS(Cart)= 0.00000918 RMS(Int)= 0.07442410 Iteration 91 RMS(Cart)= 0.00000910 RMS(Int)= 0.07441319 Iteration 92 RMS(Cart)= 0.00000901 RMS(Int)= 0.07440239 Iteration 93 RMS(Cart)= 0.00000892 RMS(Int)= 0.07439168 Iteration 94 RMS(Cart)= 0.00000884 RMS(Int)= 0.07438108 Iteration 95 RMS(Cart)= 0.00000875 RMS(Int)= 0.07437057 Iteration 96 RMS(Cart)= 0.00000867 RMS(Int)= 0.07436016 Iteration 97 RMS(Cart)= 0.00000858 RMS(Int)= 0.07434984 Iteration 98 RMS(Cart)= 0.00000850 RMS(Int)= 0.07433962 Iteration 99 RMS(Cart)= 0.00000842 RMS(Int)= 0.07432950 Iteration100 RMS(Cart)= 0.00000833 RMS(Int)= 0.07431946 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 5.46D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00507275 RMS(Int)= 0.10317378 Iteration 2 RMS(Cart)= 0.00055363 RMS(Int)= 0.10221469 Iteration 3 RMS(Cart)= 0.00054680 RMS(Int)= 0.10124910 Iteration 4 RMS(Cart)= 0.00053984 RMS(Int)= 0.10026799 Iteration 5 RMS(Cart)= 0.00053279 RMS(Int)= 0.09925279 Iteration 6 RMS(Cart)= 0.00052543 RMS(Int)= 0.09815711 Iteration 7 RMS(Cart)= 0.00051205 RMS(Int)= 0.09682355 Iteration 8 RMS(Cart)= 0.00048766 RMS(Int)= 0.08581484 Iteration 9 RMS(Cart)= 0.00020686 RMS(Int)= 1.18500372 Iteration 10 RMS(Cart)= 0.00075264 RMS(Int)= 0.08450754 Iteration 11 RMS(Cart)= 0.00018004 RMS(Int)= 0.08336531 Iteration 12 RMS(Cart)= 0.00014998 RMS(Int)= 1.18748193 Iteration 13 RMS(Cart)= 0.00073882 RMS(Int)= 0.08251159 Iteration 14 RMS(Cart)= 0.00013523 RMS(Int)= 0.08223219 Iteration 15 RMS(Cart)= 0.00013086 RMS(Int)= 1.13562595 Iteration 16 RMS(Cart)= 0.00000002 RMS(Int)= 1.12916696 ITry= 5 IFail=0 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 2.11D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92107 -0.00036 0.00119 -0.00081 0.00014 1.92120 R2 1.93013 -0.00544 0.00155 -0.01255 0.00077 1.93090 R3 1.92101 -0.00121 0.00330 -0.00422 0.00017 1.92118 R4 3.68479 -0.00248 0.04686 -0.00196 0.01043 3.69522 R5 4.25707 0.00279 0.18724 0.05242 0.03884 4.29590 R6 1.86892 -0.01000 0.00429 -0.01231 -0.00059 1.86833 R7 1.82309 -0.00290 0.01053 -0.01850 -0.00007 1.82301 A1 1.87176 -0.00011 -0.00033 -0.00132 -0.00168 1.87008 A2 1.85047 0.00282 -0.00279 0.01320 0.00359 1.85406 A3 1.99708 -0.00044 0.00705 -0.00296 0.00275 1.99983 A4 1.89101 -0.00316 -0.00894 -0.01394 -0.00656 1.88445 A5 2.18905 -0.00365 -0.05941 -0.02751 -0.01390 2.17515 A6 1.85034 -0.00094 -0.00620 -0.00620 -0.00193 1.84840 A7 3.13144 0.00092 0.08228 0.00723 0.01016 3.14159 A8 2.67336 0.00175 -0.00778 0.00902 0.00348 2.67684 D1 -2.62468 0.00012 -0.23074 -0.04380 -3.09642 0.56209 D2 -0.28538 -0.00023 -0.31162 -0.06053 -3.10426 2.89354 D3 -2.90050 -0.00006 0.16717 0.00388 3.08877 0.18826 D4 -1.19268 -0.00036 0.04206 -0.04267 0.00440 -1.18828 Item Value Threshold Converged? Maximum Force 0.009995 0.000450 NO RMS Force 0.003162 0.000300 NO Maximum Displacement 0.029412 0.001800 NO RMS Displacement 0.010291 0.001200 NO Predicted change in Energy=-2.863392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098897 -0.264015 0.138056 2 1 0 0.264804 -0.169334 1.136607 3 1 0 1.010386 -0.378810 -0.309226 4 1 0 -0.421015 -1.129261 0.017183 5 8 0 -0.510630 2.261388 -1.247060 6 1 0 -0.305941 1.413317 -0.781916 7 1 0 0.108749 2.912005 -0.895337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016657 0.000000 3 H 1.021788 1.640184 0.000000 4 H 1.016647 1.626320 1.648826 0.000000 5 O 2.944101 3.491644 3.188051 3.619785 0.000000 6 H 1.955424 2.551718 2.273295 2.667677 0.988677 7 H 3.339925 3.694293 3.462072 4.176742 0.964698 6 7 6 H 0.000000 7 H 1.559134 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.383087 -0.007464 0.018096 2 1 0 1.779660 0.712192 0.616775 3 1 0 1.449328 0.330674 -0.943843 4 1 0 1.989928 -0.818151 0.108098 5 8 0 -1.559138 -0.112445 0.013467 6 1 0 -0.571091 -0.077191 0.015021 7 1 0 -1.856328 0.804283 -0.030459 --------------------------------------------------------------------- Rotational constants (GHZ): 148.1469647 6.3272220 6.2635997 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.7311141119 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. Nuclear repulsion after empirical dispersion term = 38.7279781331 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.15D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 0.004366 0.000401 0.000418 Ang= 0.50 deg. 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 canonical form, NReq=21000565. 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) = -133.055656666 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0039 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 0.005876059 0.000135221 -0.000182740 2 1 0.000336662 0.001182724 -0.000635855 3 1 -0.004128279 -0.002750132 0.002762379 4 1 0.000313515 0.001579679 -0.002675105 5 8 0.004585495 -0.006715449 0.004083482 6 1 -0.005180588 0.008748908 -0.002751774 7 1 -0.001802865 -0.002180951 -0.000600388 ------------------------------------------------------------------- Cartesian Forces: Max 0.008748908 RMS 0.003655414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009845942 RMS 0.003055661 Search for a local minimum. Step number 9 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.72D-04 DEPred=-2.86D-02 R= 6.02D-03 Trust test= 6.02D-03 RLast= 5.36D+00 DXMaxT set to 1.05D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37552 R2 0.00761 0.38520 R3 0.00379 0.01028 0.37723 R4 -0.00086 -0.00219 -0.00053 0.14886 R5 -0.00297 0.00198 -0.00292 -0.01600 0.03994 R6 0.00152 0.04674 0.01091 0.07784 -0.02271 R7 0.00752 0.01053 0.00893 0.00304 -0.00402 A1 -0.00016 -0.00041 0.00014 0.00469 0.00050 A2 0.00087 -0.00076 0.00014 -0.00248 0.00419 A3 -0.00117 0.00007 -0.00016 -0.00481 -0.00146 A4 -0.00045 0.00457 0.00144 -0.00006 -0.00087 A5 -0.00047 -0.00170 0.00097 0.01093 0.02277 A6 -0.00114 -0.00257 -0.00079 0.01057 -0.00040 A7 0.01132 -0.02826 0.00641 -0.05203 -0.03969 A8 -0.00008 -0.01806 -0.00309 0.00386 0.00277 D1 0.00423 0.00348 0.00400 -0.00663 0.00097 D2 0.00074 -0.00874 -0.00022 -0.00028 -0.00022 D3 0.00500 -0.00529 0.00379 -0.00703 0.00063 D4 -0.00403 0.01627 -0.00164 0.00205 0.00068 R6 R7 A1 A2 A3 R6 0.71484 R7 0.00394 0.43606 A1 0.00129 0.00398 0.16051 A2 -0.00812 -0.00002 0.00016 0.16104 A3 0.01744 0.00386 0.00156 -0.00053 0.15926 A4 -0.00822 -0.00027 -0.00141 -0.00023 -0.00171 A5 0.03611 0.00597 0.00134 -0.00293 0.00040 A6 0.02879 0.00379 0.00116 -0.00113 0.00182 A7 -0.01588 0.03771 0.00578 0.00832 -0.00745 A8 -0.00988 -0.00158 0.00069 -0.00144 -0.00004 D1 -0.00092 0.00459 -0.00062 -0.00119 -0.00047 D2 -0.01280 0.00458 0.00023 0.00191 -0.00131 D3 -0.01349 0.00916 -0.00033 0.00061 -0.00188 D4 0.01216 -0.01124 -0.00054 -0.00052 0.00132 A4 A5 A6 A7 A8 A4 0.15892 A5 -0.00271 0.14352 A6 -0.00246 0.00213 0.16488 A7 -0.01007 0.02532 0.00979 0.17968 A8 0.00069 0.00029 0.00283 -0.00096 0.16169 D1 0.00226 -0.00211 -0.00059 -0.00685 -0.00403 D2 -0.00301 -0.00148 0.00030 0.00465 0.00107 D3 -0.00059 -0.00341 -0.00027 -0.00146 -0.00318 D4 0.00168 0.00155 -0.00230 -0.00170 0.00171 D1 D2 D3 D4 D1 0.00339 D2 -0.00098 0.00296 D3 0.00236 0.00206 0.00447 D4 -0.00057 -0.00142 -0.00203 0.00589 ITU= -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00339 0.01203 0.06253 0.09424 Eigenvalues --- 0.13897 0.15360 0.16087 0.16465 0.17534 Eigenvalues --- 0.36410 0.37255 0.38360 0.44403 0.73547 RFO step: Lambda=-6.48658882D-04 EMin= 3.77200209D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03869047 RMS(Int)= 0.00871446 SLEqS3 Cycle: 15 Max:0.377510E-01 RMS: 1328.46 Conv:0.385233E-02 Iteration 2 RMS(Cart)= 0.00212723 RMS(Int)= 0.00831410 SLEqS3 Cycle: 211 Max:0.244118E-01 RMS:0.910176E-02 Conv:0.170803E-05 SLEqS3 Cycle: 211 Max:0.244508E-01 RMS:0.916510E-02 Conv:0.170803E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-1.47D-01. ITry= 1 IFail=1 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03482592 RMS(Int)= 0.00783566 SLEqS3 Cycle: 15 Max:0.338884E-01 RMS: 1082.97 Conv:0.313689E-02 Iteration 2 RMS(Cart)= 0.00186126 RMS(Int)= 0.00749646 SLEqS3 Cycle: 211 Max:0.329077E-01 RMS:0.110873E-01 Conv:0.299439E-05 SLEqS3 Cycle: 211 Max:0.220080E-01 RMS:0.825405E-02 Conv:0.299439E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-1.48D-01. ITry= 2 IFail=1 DXMaxC= 9.83D-02 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03095965 RMS(Int)= 0.00695989 SLEqS3 Cycle: 15 Max:0.300304E-01 RMS: 861.963 Conv:0.249386E-02 Iteration 2 RMS(Cart)= 0.00161350 RMS(Int)= 0.00667604 SLEqS3 Cycle: 211 Max:0.292625E-01 RMS:0.986182E-02 Conv:0.317781E-05 SLEqS3 Cycle: 211 Max:0.195604E-01 RMS:0.734372E-02 Conv:0.317781E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-1.50D-01. ITry= 3 IFail=1 DXMaxC= 8.73D-02 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02708970 RMS(Int)= 0.00608634 SLEqS3 Cycle: 15 Max:0.261873E-01 RMS: 668.698 Conv:0.193246E-02 Iteration 2 RMS(Cart)= 0.00136607 RMS(Int)= 0.00585204 SLEqS3 Cycle: 211 Max:0.256326E-01 RMS:0.863353E-02 Conv:0.119716E-05 SLEqS3 Cycle: 211 Max:0.170946E-01 RMS:0.643039E-02 Conv:0.119716E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-1.51D-01. ITry= 4 IFail=1 DXMaxC= 7.64D-02 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02321974 RMS(Int)= 0.00521493 SLEqS3 Cycle: 15 Max:0.223765E-01 RMS: 496.086 Conv:0.143196E-02 Iteration 2 RMS(Cart)= 0.00114228 RMS(Int)= 0.00502535 SLEqS3 Cycle: 211 Max:0.146978E-01 RMS:0.548586E-02 Conv:0.127530E-05 SLEqS3 Cycle: 211 Max:0.146504E-01 RMS:0.551632E-02 Conv:0.127530E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-1.52D-01. ITry= 5 IFail=1 DXMaxC= 6.55D-02 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01934978 RMS(Int)= 0.00434510 SLEqS3 Cycle: 65 Max:0.199898E-02 RMS: 351.515 Conv:0.101346E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-4.22D-01. ITry= 6 IFail=1 DXMaxC= 5.72D-02 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01547983 RMS(Int)= 0.00347629 SLEqS3 Cycle: 211 Max:0.260608E-02 RMS:0.760220E-03 Conv:0.658556E-03 SLEqS3 Cycle: 68 Max:0.876903E-02 RMS:0.304857E-02 Conv:0.658556E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-2.74D-01. ITry= 7 IFail=1 DXMaxC= 4.57D-02 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01160987 RMS(Int)= 0.00260793 SLEqS3 Cycle: 15 Max:0.110788E-01 RMS: 133.112 Conv:0.382866E-03 Iteration 2 RMS(Cart)= 0.00053267 RMS(Int)= 0.00252688 SLEqS3 Cycle: 211 Max:0.730417E-02 RMS:0.275705E-02 Conv:0.214196E-06 SLEqS3 Cycle: 211 Max:0.109579E-01 RMS:0.370163E-02 Conv:0.214196E-06 Iteration 3 RMS(Cart)= 0.00004353 RMS(Int)= 0.00252634 SLEqS3 Cycle: 211 Max:0.744984E-02 RMS:0.275689E-02 Conv:0.377677E-07 SLEqS3 Cycle: 211 Max:0.745229E-02 RMS:0.275806E-02 Conv:0.377677E-07 New curvilinear step failed, DQL= 5.44D+00 SP=-1.55D-01. ITry= 8 IFail=1 DXMaxC= 3.28D-02 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00773991 RMS(Int)= 0.00173947 SLEqS3 Cycle: 211 Max:0.125444E-02 RMS:0.378722E-03 Conv:0.179333E-03 SLEqS3 Cycle: 193 Max:0.410181E-02 RMS:0.152570E-02 Conv:0.179333E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-2.73D-01. ITry= 9 IFail=1 DXMaxC= 2.29D-02 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00386996 RMS(Int)= 0.00087035 SLEqS3 Cycle: 211 Max:0.629752E-03 RMS:0.190313E-03 Conv:0.519665E-04 SLEqS3 Cycle: 211 Max:0.222981E-02 RMS:0.763264E-03 Conv:0.519665E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-2.73D-01. ITry=10 IFail=1 DXMaxC= 1.14D-02 DCOld= 1.00D+10 DXMaxT= 1.05D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00706256 RMS(Int)= 1.25473885 XScale= 0.02819130 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00141251 RMS(Int)= 1.25637542 XScale= 0.02815747 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00028250 RMS(Int)= 1.25670640 XScale= 0.02815063 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00005650 RMS(Int)= 1.25677275 XScale= 0.02814926 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001130 RMS(Int)= 1.25678602 XScale= 0.02814898 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000226 RMS(Int)= 1.25678867 XScale= 0.02814893 Old curvilinear step not converged, using linear step: SCX= 5.60D-01 DXMaxT= 1.05D+00 SCLim= 5.26D-01 Fact= 9.41D-01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92120 -0.00046 0.00000 -0.00151 -0.00125 1.91996 R2 1.93090 -0.00549 0.00000 -0.00761 -0.00429 1.92661 R3 1.92118 -0.00119 0.00000 -0.00209 0.00012 1.92131 R4 3.69522 -0.00234 0.00000 0.01009 0.00954 3.70475 R5 4.29590 0.00244 0.00000 0.10656 0.10063 4.39653 R6 1.86833 -0.00985 0.00000 -0.00715 -0.00630 1.86203 R7 1.82301 -0.00285 0.00000 -0.00805 -0.00695 1.81607 A1 1.87008 -0.00013 0.00000 -0.00045 -0.00121 1.86888 A2 1.85406 0.00235 0.00000 0.00674 0.00566 1.85972 A3 1.99983 -0.00041 0.00000 -0.00113 -0.00115 1.99868 A4 1.88445 -0.00256 0.00000 -0.01116 -0.00980 1.87465 A5 2.17515 -0.00348 0.00000 -0.04477 -0.04240 2.13275 A6 1.84840 -0.00082 0.00000 -0.00641 -0.00608 1.84233 A7 3.14159 -0.00077 0.00000 0.02324 -0.02193 3.11966 A8 2.67684 0.00173 0.00000 0.02121 0.01894 2.69578 D1 0.56209 0.00039 0.00000 0.00709 -3.12408 -2.56199 D2 2.89354 -0.00051 0.00000 -0.04023 3.11560 -0.27404 D3 0.18826 -0.00013 0.00000 -0.01294 3.11859 -2.97634 D4 -1.18828 -0.00029 0.00000 -0.08234 -0.07977 -1.26805 Item Value Threshold Converged? Maximum Force 0.009846 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.092844 0.001800 NO RMS Displacement 0.033221 0.001200 NO Predicted change in Energy=-6.343065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.117094 -0.260669 0.136499 2 1 0 0.270320 -0.170434 1.136814 3 1 0 1.026991 -0.427941 -0.291900 4 1 0 -0.440730 -1.100212 0.003450 5 8 0 -0.515349 2.259021 -1.252054 6 1 0 -0.295315 1.423420 -0.778495 7 1 0 0.082239 2.922104 -0.896007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015997 0.000000 3 H 1.019518 1.637096 0.000000 4 H 1.016711 1.629292 1.641153 0.000000 5 O 2.945658 3.496601 3.243528 3.586963 0.000000 6 H 1.960472 2.555136 2.326543 2.645997 0.985344 7 H 3.346241 3.705608 3.532747 4.154702 0.961020 6 7 6 H 0.000000 7 H 1.549972 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.383190 -0.003834 0.015746 2 1 0 1.783584 0.708236 0.619810 3 1 0 1.509895 0.312768 -0.945049 4 1 0 1.949575 -0.839287 0.137926 5 8 0 -1.560491 -0.111612 0.010517 6 1 0 -0.576438 -0.061315 0.014160 7 1 0 -1.865023 0.799329 -0.021205 --------------------------------------------------------------------- Rotational constants (GHZ): 147.4448941 6.3149400 6.2520427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.7432935718 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. Nuclear repulsion after empirical dispersion term = 38.7401680064 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.11D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.003818 0.001266 0.001050 Ang= 0.48 deg. 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 canonical form, NReq=21000565. 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) = -133.056164239 A.U. after 10 cycles NFock= 10 Conv=0.14D-08 -V/T= 2.0038 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 0.004431605 -0.000384751 -0.000516030 2 1 0.000131737 0.000734220 -0.000052526 3 1 -0.002413603 -0.001677338 0.001724206 4 1 -0.000144237 0.001690667 -0.001738244 5 8 0.002163798 -0.006774602 0.002276579 6 1 -0.004592043 0.005573219 -0.002107822 7 1 0.000422744 0.000838586 0.000413838 ------------------------------------------------------------------- Cartesian Forces: Max 0.006774602 RMS 0.002686199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006904509 RMS 0.002129554 Search for a local minimum. Step number 10 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.08D-04 DEPred=-6.34D-02 R= 8.00D-03 Trust test= 8.00D-03 RLast= 5.40D+00 DXMaxT set to 5.26D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37571 R2 0.00930 0.35882 R3 0.00357 0.00735 0.37744 R4 0.00017 -0.00144 -0.00053 0.14962 R5 -0.00196 0.00423 -0.00092 -0.01815 0.02693 R6 0.00137 -0.00236 0.00732 0.07880 0.00266 R7 0.01120 0.02197 0.00805 0.01140 -0.00723 A1 -0.00026 -0.00090 0.00027 0.00492 0.00151 A2 -0.00002 0.00419 0.00118 -0.00403 0.00058 A3 -0.00075 -0.00424 -0.00012 -0.00489 -0.00144 A4 0.00140 -0.00083 -0.00036 0.00239 0.00151 A5 -0.00270 -0.01301 -0.00067 0.01139 0.04085 A6 0.00014 -0.00057 -0.00145 0.01292 -0.00049 A7 0.00447 -0.03426 0.00300 -0.04968 -0.00644 A8 0.00131 -0.00886 -0.00195 0.00303 -0.00977 D1 0.00498 0.00230 0.00370 -0.00627 -0.00051 D2 -0.00009 -0.00031 -0.00019 0.00008 -0.00013 D3 0.00507 0.00224 0.00389 -0.00630 -0.00039 D4 -0.00400 0.01091 -0.00168 0.00171 0.00186 R6 R7 A1 A2 A3 R6 0.61446 R7 0.01378 0.47616 A1 0.00088 0.00413 0.16057 A2 0.00894 -0.01154 0.00027 0.16005 A3 0.01188 0.00675 0.00179 0.00027 0.15871 A4 -0.03050 0.01944 -0.00165 -0.00016 -0.00309 A5 -0.00077 -0.00110 0.00047 0.00546 -0.00029 A6 0.02586 0.01764 0.00112 -0.00359 0.00210 A7 -0.05737 0.00289 0.00275 0.01900 -0.00534 A8 0.01656 0.00179 0.00124 -0.00682 0.00030 D1 -0.00404 0.01026 -0.00057 -0.00173 -0.00098 D2 -0.00096 -0.00093 -0.00017 0.00013 -0.00002 D3 -0.00354 0.01112 -0.00043 -0.00165 -0.00092 D4 0.00454 -0.01133 -0.00042 0.00109 0.00070 A4 A5 A6 A7 A8 A4 0.16110 A5 -0.01302 0.12283 A6 0.00239 -0.00200 0.16911 A7 -0.02131 -0.00864 0.00031 0.09295 A8 0.00721 0.01508 0.00511 0.02576 0.15103 D1 0.00335 -0.00240 0.00092 -0.00450 -0.00402 D2 -0.00007 -0.00008 -0.00012 -0.00091 0.00036 D3 0.00307 -0.00231 0.00096 -0.00361 -0.00428 D4 -0.00089 0.00009 -0.00293 -0.00123 0.00282 D1 D2 D3 D4 D1 0.00350 D2 0.00008 0.00006 D3 0.00337 0.00009 0.00330 D4 -0.00123 -0.00006 -0.00116 0.00526 ITU= -1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00293 0.00557 0.02560 0.08379 Eigenvalues --- 0.13618 0.14888 0.15974 0.16544 0.17722 Eigenvalues --- 0.34026 0.37274 0.38035 0.48371 0.63166 RFO step: Lambda=-1.76562559D-03 EMin= 4.30656766D-05 Quartic linear search produced a step of -0.20426. New curvilinear step failed, DQL= 5.29D+00 SP=-5.35D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.29D+00 SP=-5.52D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.28D+00 SP=-5.68D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.28D+00 SP=-5.83D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.28D+00 SP=-5.98D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.28D+00 SP=-6.34D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.27D+00 SP=-6.82D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.28D+00 SP=-7.25D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.28D+00 SP=-7.60D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.28D+00 SP=-7.80D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.26D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.05577239 RMS(Int)= 1.48656669 XScale= 0.23143000 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.01115448 RMS(Int)= 0.27501831 XScale= 29.48373524 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.01115570 RMS(Int)= 0.26686021 XScale= 14.22358480 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.01115904 RMS(Int)= 0.25726004 XScale= 7.23472131 RedQX1 iteration 2 Try 4 RMS(Cart)= 0.01115818 RMS(Int)= 1.20356272 XScale= 0.23097044 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00981920 RMS(Int)= 1.19596361 XScale= 0.23248465 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00196384 RMS(Int)= 0.25528146 XScale= 5.49750680 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00196287 RMS(Int)= 0.25751321 XScale= 2.97897710 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00195897 RMS(Int)= 0.97876515 XScale= 0.28489275 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00192763 RMS(Int)= 0.96311663 XScale= 0.28961757 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00038553 RMS(Int)= 0.26247325 XScale= 2.38540973 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00038511 RMS(Int)= 0.27698208 XScale= 1.74693652 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00038434 RMS(Int)= 0.33206970 XScale= 1.07211452 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00038254 RMS(Int)= 0.61108846 XScale= 0.46827484 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00038070 RMS(Int)= 0.60864713 XScale= 0.47036066 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00007614 RMS(Int)= 0.35700529 XScale= 0.94139410 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.33637811 XScale= 1.04608902 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.34098126 XScale= 1.02008265 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00001522 RMS(Int)= 0.34590272 XScale= 0.99410499 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.34590207 XScale= 0.99410832 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.34193766 XScale= 1.01489330 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.34290695 XScale= 1.00970513 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.34388933 XScale= 1.00451821 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.34488501 XScale= 0.99933263 RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00000304 RMS(Int)= 0.34589419 XScale= 0.99414848 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.34589414 XScale= 0.99414874 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.34508568 XScale= 0.99829607 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.34492510 XScale= 0.99912533 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.34496521 XScale= 0.99891803 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.34496521 XScale= 0.99891803 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.34493312 XScale= 0.99908387 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91996 0.00003 0.00025 -0.00068 0.00117 1.92112 R2 1.92661 -0.00340 0.00088 -0.01964 -0.01023 1.91638 R3 1.92131 -0.00109 -0.00002 -0.00225 0.00359 1.92490 R4 3.70475 -0.00194 -0.00195 0.05856 -0.00943 3.69533 R5 4.39653 0.00185 -0.02055 0.38877 0.07002 4.46655 R6 1.86203 -0.00690 0.00129 -0.02603 -0.00327 1.85877 R7 1.81607 0.00099 0.00142 0.00443 0.00356 1.81962 A1 1.86888 0.00001 0.00025 -0.00393 0.02002 1.88890 A2 1.85972 0.00161 -0.00116 0.02474 -0.03301 1.82672 A3 1.99868 -0.00015 0.00023 0.00530 -0.01886 1.97983 A4 1.87465 -0.00132 0.00200 -0.03891 0.03054 1.90518 A5 2.13275 -0.00324 0.00866 -0.17326 -0.03451 2.09824 A6 1.84233 0.00028 0.00124 -0.00438 -0.00035 1.84198 A7 3.11966 0.00066 0.00448 -0.01325 0.02167 3.14133 A8 2.69578 0.00115 -0.00387 0.06017 0.01077 2.70655 D1 -2.56199 0.00053 0.63812 -0.02315 0.73797 -1.82402 D2 -0.27404 -0.00074 -0.63639 -0.17572 0.62950 0.35546 D3 -2.97634 -0.00013 -0.63700 0.08374 -0.75716 2.54969 D4 -1.26805 -0.00021 0.01629 -0.09078 -0.02032 -1.28837 Item Value Threshold Converged? Maximum Force 0.006905 0.000450 NO RMS Force 0.002130 0.000300 NO Maximum Displacement 0.074411 0.001800 NO RMS Displacement 0.038594 0.001200 NO Predicted change in Energy=-6.398343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.142503 -0.258247 0.119692 2 1 0 0.264172 -0.149026 1.123073 3 1 0 1.046943 -0.467317 -0.288578 4 1 0 -0.464774 -1.069995 0.020442 5 8 0 -0.509477 2.254127 -1.259150 6 1 0 -0.291116 1.413372 -0.797683 7 1 0 0.056998 2.922377 -0.859489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016615 0.000000 3 H 1.014103 1.645235 0.000000 4 H 1.018613 1.611006 1.656503 0.000000 5 O 2.939099 3.471118 3.281876 3.562182 0.000000 6 H 1.955483 2.537467 2.363595 2.620420 0.983616 7 H 3.329035 3.661555 3.577143 4.121354 0.962902 6 7 6 H 0.000000 7 H 1.549870 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.379028 -0.001014 0.006744 2 1 0 1.757010 0.707822 0.629790 3 1 0 1.556452 0.289210 -0.948607 4 1 0 1.923171 -0.838176 0.208337 5 8 0 -1.558028 -0.110597 0.005792 6 1 0 -0.575101 -0.073779 0.006015 7 1 0 -1.850507 0.806796 0.010917 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9862510 6.3430341 6.2831855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.7872998309 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. Nuclear repulsion after empirical dispersion term = 38.7841686171 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.12D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999977 0.006655 0.001389 0.000560 Ang= 0.78 deg. 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 canonical form, NReq=21000565. 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) = -133.056258235 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0038 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 -0.004453184 -0.000337241 0.004722978 2 1 0.003067735 0.002444409 -0.000861393 3 1 0.000300036 -0.003761782 0.000840105 4 1 0.002663391 0.001903945 -0.005157065 5 8 0.002471263 -0.003881556 0.001986844 6 1 -0.003335082 0.004269274 -0.001207859 7 1 -0.000714160 -0.000637047 -0.000323610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157065 RMS 0.002824975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005032678 RMS 0.002371506 Search for a local minimum. Step number 11 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.40D-05 DEPred=-6.40D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.23D+00 DXNew= 8.8533D-01 3.7038D+00 Trust test= 1.47D+00 RLast= 1.23D+00 DXMaxT set to 8.85D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37567 R2 0.00995 0.34970 R3 0.00397 0.00391 0.38150 R4 0.00242 -0.02651 0.00628 0.13004 R5 -0.00252 0.00999 -0.00388 -0.01791 0.02822 R6 0.00337 -0.02614 0.00873 0.04491 0.00772 R7 0.01203 0.01411 0.01416 0.01734 -0.01096 A1 -0.00113 0.00982 0.00047 0.02273 -0.00157 A2 0.00066 -0.00576 -0.00387 -0.03533 0.00811 A3 0.00124 -0.02629 0.00602 -0.02167 -0.00137 A4 0.00003 0.01629 0.00102 0.03403 -0.00443 A5 -0.00164 -0.02502 0.00213 0.00059 0.04141 A6 0.00027 -0.00186 -0.00067 0.01321 -0.00089 A7 0.00368 -0.02570 -0.00011 -0.04539 -0.00577 A8 0.00109 -0.00544 0.00006 0.01462 -0.01262 D1 0.00624 -0.01020 0.01169 -0.00208 -0.00479 D2 -0.00166 0.01551 -0.00954 -0.00291 0.00457 D3 0.00481 0.00501 0.00281 -0.00516 -0.00009 D4 -0.00374 0.00815 -0.00073 0.00015 0.00169 R6 R7 A1 A2 A3 R6 0.57255 R7 0.01087 0.48476 A1 0.02139 0.00686 0.15073 A2 -0.01953 -0.02231 0.01290 0.14951 A3 -0.01764 0.01223 0.01735 -0.02730 0.14434 A4 0.00430 0.02558 -0.01812 0.01975 0.02461 A5 -0.01790 0.00095 0.00934 -0.00942 -0.00959 A6 0.02494 0.01867 0.00174 -0.00530 0.00238 A7 -0.04733 -0.00047 -0.00277 0.02988 -0.00173 A8 0.02687 0.00596 -0.00329 -0.00327 0.01051 D1 -0.01203 0.02100 0.00502 -0.01845 0.00305 D2 0.01062 -0.01324 -0.00778 0.02111 -0.00307 D3 -0.00046 0.00990 -0.00215 0.00188 0.00003 D4 0.00119 -0.01033 0.00140 -0.00241 -0.00061 A4 A5 A6 A7 A8 A4 0.13379 A5 0.00258 0.11701 A6 0.00362 -0.00198 0.16922 A7 -0.03137 -0.00603 0.00003 0.09241 A8 0.00011 0.02056 0.00576 0.02170 0.14985 D1 0.01478 -0.00151 0.00215 -0.00779 0.00238 D2 -0.01525 -0.00017 -0.00149 0.00237 -0.00764 D3 -0.00010 -0.00158 0.00085 -0.00369 -0.00560 D4 0.00241 -0.00083 -0.00285 -0.00099 0.00413 D1 D2 D3 D4 D1 0.01648 D2 -0.01455 0.01641 D3 0.00212 0.00137 0.00331 D4 -0.00029 -0.00097 -0.00111 0.00517 ITU= 1 -1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00294 0.00553 0.03930 0.05495 Eigenvalues --- 0.13602 0.14855 0.16128 0.16579 0.19935 Eigenvalues --- 0.34538 0.37503 0.38093 0.49550 0.59056 RFO step: Lambda=-1.66495849D-03 EMin= 8.73909845D-06 Quartic linear search produced a step of -0.27070. Iteration 1 RMS(Cart)= 0.07335295 RMS(Int)= 0.08618295 Iteration 2 RMS(Cart)= 0.00585936 RMS(Int)= 0.07062248 Iteration 3 RMS(Cart)= 0.00203407 RMS(Int)= 0.06578029 Iteration 4 RMS(Cart)= 0.00172886 RMS(Int)= 0.06171967 Iteration 5 RMS(Cart)= 0.00149591 RMS(Int)= 0.05824414 Iteration 6 RMS(Cart)= 0.00131275 RMS(Int)= 0.05522162 Iteration 7 RMS(Cart)= 0.00116532 RMS(Int)= 0.05255908 Iteration 8 RMS(Cart)= 0.00104434 RMS(Int)= 0.05018874 Iteration 9 RMS(Cart)= 0.00094344 RMS(Int)= 0.04805983 Iteration 10 RMS(Cart)= 0.00085812 RMS(Int)= 0.04613336 Iteration 11 RMS(Cart)= 0.00078513 RMS(Int)= 0.04437885 Iteration 12 RMS(Cart)= 0.00072204 RMS(Int)= 0.04277200 Iteration 13 RMS(Cart)= 0.00066702 RMS(Int)= 0.04129315 Iteration 14 RMS(Cart)= 0.00061866 RMS(Int)= 0.03992620 Iteration 15 RMS(Cart)= 0.00057587 RMS(Int)= 0.03865781 Iteration 16 RMS(Cart)= 0.00053776 RMS(Int)= 0.03747680 Iteration 17 RMS(Cart)= 0.00050363 RMS(Int)= 0.03637371 Iteration 18 RMS(Cart)= 0.00047292 RMS(Int)= 0.03534049 Iteration 19 RMS(Cart)= 0.00044516 RMS(Int)= 0.03437019 Iteration 20 RMS(Cart)= 0.00041995 RMS(Int)= 0.03345685 Iteration 21 RMS(Cart)= 0.00039698 RMS(Int)= 0.03259523 Iteration 22 RMS(Cart)= 0.00037598 RMS(Int)= 0.03178079 Iteration 23 RMS(Cart)= 0.00035671 RMS(Int)= 0.03100951 Iteration 24 RMS(Cart)= 0.00033898 RMS(Int)= 0.03027783 Iteration 25 RMS(Cart)= 0.00032262 RMS(Int)= 0.02958261 Iteration 26 RMS(Cart)= 0.00030749 RMS(Int)= 0.02892103 Iteration 27 RMS(Cart)= 0.00029346 RMS(Int)= 0.02829058 Iteration 28 RMS(Cart)= 0.00028042 RMS(Int)= 0.02768899 Iteration 29 RMS(Cart)= 0.00026828 RMS(Int)= 0.02711424 Iteration 30 RMS(Cart)= 0.00025695 RMS(Int)= 0.02656447 Iteration 31 RMS(Cart)= 0.00024636 RMS(Int)= 0.02603801 Iteration 32 RMS(Cart)= 0.00023644 RMS(Int)= 0.02553335 Iteration 33 RMS(Cart)= 0.00022714 RMS(Int)= 0.02504910 Iteration 34 RMS(Cart)= 0.00021840 RMS(Int)= 0.02458400 Iteration 35 RMS(Cart)= 0.00021018 RMS(Int)= 0.02413688 Iteration 36 RMS(Cart)= 0.00020243 RMS(Int)= 0.02370669 Iteration 37 RMS(Cart)= 0.00019512 RMS(Int)= 0.02329243 Iteration 38 RMS(Cart)= 0.00018821 RMS(Int)= 0.02289321 Iteration 39 RMS(Cart)= 0.00018168 RMS(Int)= 0.02250819 Iteration 40 RMS(Cart)= 0.00017550 RMS(Int)= 0.02213661 Iteration 41 RMS(Cart)= 0.00016964 RMS(Int)= 0.02177774 Iteration 42 RMS(Cart)= 0.00016407 RMS(Int)= 0.02143093 Iteration 43 RMS(Cart)= 0.00015879 RMS(Int)= 0.02109555 Iteration 44 RMS(Cart)= 0.00015376 RMS(Int)= 0.02077103 Iteration 45 RMS(Cart)= 0.00014898 RMS(Int)= 0.02045684 Iteration 46 RMS(Cart)= 0.00014442 RMS(Int)= 0.02015247 Iteration 47 RMS(Cart)= 0.00014008 RMS(Int)= 0.01985746 Iteration 48 RMS(Cart)= 0.00013593 RMS(Int)= 0.01957136 Iteration 49 RMS(Cart)= 0.00013198 RMS(Int)= 0.01929378 Iteration 50 RMS(Cart)= 0.00012819 RMS(Int)= 0.01902432 Iteration 51 RMS(Cart)= 0.00012457 RMS(Int)= 0.01876262 Iteration 52 RMS(Cart)= 0.00012111 RMS(Int)= 0.01850834 Iteration 53 RMS(Cart)= 0.00011779 RMS(Int)= 0.01826115 Iteration 54 RMS(Cart)= 0.00011461 RMS(Int)= 0.01802077 Iteration 55 RMS(Cart)= 0.00011156 RMS(Int)= 0.01778690 Iteration 56 RMS(Cart)= 0.00010863 RMS(Int)= 0.01755927 Iteration 57 RMS(Cart)= 0.00010582 RMS(Int)= 0.01733763 Iteration 58 RMS(Cart)= 0.00010312 RMS(Int)= 0.01712173 Iteration 59 RMS(Cart)= 0.00010052 RMS(Int)= 0.01691136 Iteration 60 RMS(Cart)= 0.00009802 RMS(Int)= 0.01670628 Iteration 61 RMS(Cart)= 0.00009562 RMS(Int)= 0.01650630 Iteration 62 RMS(Cart)= 0.00009330 RMS(Int)= 0.01631123 Iteration 63 RMS(Cart)= 0.00009107 RMS(Int)= 0.01612087 Iteration 64 RMS(Cart)= 0.00008892 RMS(Int)= 0.01593505 Iteration 65 RMS(Cart)= 0.00008684 RMS(Int)= 0.01575360 Iteration 66 RMS(Cart)= 0.00008484 RMS(Int)= 0.01557637 Iteration 67 RMS(Cart)= 0.00008291 RMS(Int)= 0.01540319 Iteration 68 RMS(Cart)= 0.00008104 RMS(Int)= 0.01523392 Iteration 69 RMS(Cart)= 0.00007924 RMS(Int)= 0.01506843 Iteration 70 RMS(Cart)= 0.00007750 RMS(Int)= 0.01490657 Iteration 71 RMS(Cart)= 0.00007581 RMS(Int)= 0.01474822 Iteration 72 RMS(Cart)= 0.00007418 RMS(Int)= 0.01459326 Iteration 73 RMS(Cart)= 0.00007260 RMS(Int)= 0.01444156 Iteration 74 RMS(Cart)= 0.00007107 RMS(Int)= 0.01429302 Iteration 75 RMS(Cart)= 0.00006959 RMS(Int)= 0.01414752 Iteration 76 RMS(Cart)= 0.00006815 RMS(Int)= 0.01400495 Iteration 77 RMS(Cart)= 0.00006676 RMS(Int)= 0.01386522 Iteration 78 RMS(Cart)= 0.00006541 RMS(Int)= 0.01372821 Iteration 79 RMS(Cart)= 0.00006410 RMS(Int)= 0.01359384 Iteration 80 RMS(Cart)= 0.00006283 RMS(Int)= 0.01346200 Iteration 81 RMS(Cart)= 0.00001235 RMS(Int)= 0.01343706 Iteration 82 RMS(Cart)= 0.00001231 RMS(Int)= 0.01341221 Iteration 83 RMS(Cart)= 0.00001226 RMS(Int)= 0.01338745 Iteration 84 RMS(Cart)= 0.00001222 RMS(Int)= 0.01336279 Iteration 85 RMS(Cart)= 0.00001217 RMS(Int)= 0.01333822 Iteration 86 RMS(Cart)= 0.00001213 RMS(Int)= 0.01331374 Iteration 87 RMS(Cart)= 0.00001208 RMS(Int)= 0.01328935 Iteration 88 RMS(Cart)= 0.00001204 RMS(Int)= 0.01326505 Iteration 89 RMS(Cart)= 0.00001199 RMS(Int)= 0.01324084 Iteration 90 RMS(Cart)= 0.00001195 RMS(Int)= 0.01321671 Iteration 91 RMS(Cart)= 0.00001190 RMS(Int)= 0.01319268 Iteration 92 RMS(Cart)= 0.00001186 RMS(Int)= 0.01316874 Iteration 93 RMS(Cart)= 0.00001182 RMS(Int)= 0.01314488 Iteration 94 RMS(Cart)= 0.00001177 RMS(Int)= 0.01312111 Iteration 95 RMS(Cart)= 0.00001173 RMS(Int)= 0.01309742 Iteration 96 RMS(Cart)= 0.00001169 RMS(Int)= 0.01307382 Iteration 97 RMS(Cart)= 0.00001165 RMS(Int)= 0.01305031 Iteration 98 RMS(Cart)= 0.00001160 RMS(Int)= 0.01302688 Iteration 99 RMS(Cart)= 0.00001156 RMS(Int)= 0.01300354 Iteration100 RMS(Cart)= 0.00001152 RMS(Int)= 0.01298028 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 2.92D-01 DCOld= 1.00D+10 DXMaxT= 8.85D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.06916073 RMS(Int)= 0.08235514 Iteration 2 RMS(Cart)= 0.00524190 RMS(Int)= 0.06442422 Iteration 3 RMS(Cart)= 0.00160767 RMS(Int)= 0.05974668 Iteration 4 RMS(Cart)= 0.00135257 RMS(Int)= 0.05586911 Iteration 5 RMS(Cart)= 0.00115910 RMS(Int)= 0.05258528 Iteration 6 RMS(Cart)= 0.00100810 RMS(Int)= 0.04975703 Iteration 7 RMS(Cart)= 0.00088761 RMS(Int)= 0.04728722 Iteration 8 RMS(Cart)= 0.00078965 RMS(Int)= 0.04510538 Iteration 9 RMS(Cart)= 0.00070871 RMS(Int)= 0.04315905 Iteration 10 RMS(Cart)= 0.00064091 RMS(Int)= 0.04140829 Iteration 11 RMS(Cart)= 0.00058342 RMS(Int)= 0.03982208 Iteration 12 RMS(Cart)= 0.00053416 RMS(Int)= 0.03837592 Iteration 13 RMS(Cart)= 0.00049155 RMS(Int)= 0.03705017 Iteration 14 RMS(Cart)= 0.00045437 RMS(Int)= 0.03582889 Iteration 15 RMS(Cart)= 0.00042170 RMS(Int)= 0.03469897 Iteration 16 RMS(Cart)= 0.00039279 RMS(Int)= 0.03364953 Iteration 17 RMS(Cart)= 0.00036706 RMS(Int)= 0.03267144 Iteration 18 RMS(Cart)= 0.00034403 RMS(Int)= 0.03175696 Iteration 19 RMS(Cart)= 0.00032331 RMS(Int)= 0.03089952 Iteration 20 RMS(Cart)= 0.00030458 RMS(Int)= 0.03009346 Iteration 21 RMS(Cart)= 0.00028759 RMS(Int)= 0.02933388 Iteration 22 RMS(Cart)= 0.00027211 RMS(Int)= 0.02861653 Iteration 23 RMS(Cart)= 0.00025795 RMS(Int)= 0.02793769 Iteration 24 RMS(Cart)= 0.00024497 RMS(Int)= 0.02729409 Iteration 25 RMS(Cart)= 0.00023302 RMS(Int)= 0.02668283 Iteration 26 RMS(Cart)= 0.00022200 RMS(Int)= 0.02610135 Iteration 27 RMS(Cart)= 0.00021181 RMS(Int)= 0.02554736 Iteration 28 RMS(Cart)= 0.00020235 RMS(Int)= 0.02501882 Iteration 29 RMS(Cart)= 0.00019356 RMS(Int)= 0.02451388 Iteration 30 RMS(Cart)= 0.00018538 RMS(Int)= 0.02403089 Iteration 31 RMS(Cart)= 0.00017774 RMS(Int)= 0.02356836 Iteration 32 RMS(Cart)= 0.00017059 RMS(Int)= 0.02312493 Iteration 33 RMS(Cart)= 0.00016390 RMS(Int)= 0.02269936 Iteration 34 RMS(Cart)= 0.00015762 RMS(Int)= 0.02229053 Iteration 35 RMS(Cart)= 0.00015171 RMS(Int)= 0.02189742 Iteration 36 RMS(Cart)= 0.00014615 RMS(Int)= 0.02151908 Iteration 37 RMS(Cart)= 0.00014091 RMS(Int)= 0.02115465 Iteration 38 RMS(Cart)= 0.00013597 RMS(Int)= 0.02080334 Iteration 39 RMS(Cart)= 0.00013129 RMS(Int)= 0.02046441 Iteration 40 RMS(Cart)= 0.00012686 RMS(Int)= 0.02013718 Iteration 41 RMS(Cart)= 0.00012267 RMS(Int)= 0.01982103 Iteration 42 RMS(Cart)= 0.00011869 RMS(Int)= 0.01951538 Iteration 43 RMS(Cart)= 0.00011492 RMS(Int)= 0.01921969 Iteration 44 RMS(Cart)= 0.00011133 RMS(Int)= 0.01893346 Iteration 45 RMS(Cart)= 0.00010791 RMS(Int)= 0.01865622 Iteration 46 RMS(Cart)= 0.00010465 RMS(Int)= 0.01838754 Iteration 47 RMS(Cart)= 0.00010155 RMS(Int)= 0.01812700 Iteration 48 RMS(Cart)= 0.00009859 RMS(Int)= 0.01787424 Iteration 49 RMS(Cart)= 0.00009577 RMS(Int)= 0.01762889 Iteration 50 RMS(Cart)= 0.00009306 RMS(Int)= 0.01739062 Iteration 51 RMS(Cart)= 0.00009048 RMS(Int)= 0.01715912 Iteration 52 RMS(Cart)= 0.00008801 RMS(Int)= 0.01693409 Iteration 53 RMS(Cart)= 0.00008564 RMS(Int)= 0.01671525 Iteration 54 RMS(Cart)= 0.00008337 RMS(Int)= 0.01650235 Iteration 55 RMS(Cart)= 0.00008119 RMS(Int)= 0.01629513 Iteration 56 RMS(Cart)= 0.00007910 RMS(Int)= 0.01609337 Iteration 57 RMS(Cart)= 0.00007709 RMS(Int)= 0.01589685 Iteration 58 RMS(Cart)= 0.00007516 RMS(Int)= 0.01570536 Iteration 59 RMS(Cart)= 0.00007330 RMS(Int)= 0.01551869 Iteration 60 RMS(Cart)= 0.00007152 RMS(Int)= 0.01533668 Iteration 61 RMS(Cart)= 0.00006980 RMS(Int)= 0.01515913 Iteration 62 RMS(Cart)= 0.00006814 RMS(Int)= 0.01498589 Iteration 63 RMS(Cart)= 0.00006655 RMS(Int)= 0.01481680 Iteration 64 RMS(Cart)= 0.00006501 RMS(Int)= 0.01465170 Iteration 65 RMS(Cart)= 0.00006353 RMS(Int)= 0.01449045 Iteration 66 RMS(Cart)= 0.00006209 RMS(Int)= 0.01433291 Iteration 67 RMS(Cart)= 0.00006071 RMS(Int)= 0.01417896 Iteration 68 RMS(Cart)= 0.00005938 RMS(Int)= 0.01402847 Iteration 69 RMS(Cart)= 0.00005808 RMS(Int)= 0.01388132 Iteration 70 RMS(Cart)= 0.00005684 RMS(Int)= 0.01373740 Iteration 71 RMS(Cart)= 0.00005563 RMS(Int)= 0.01359661 Iteration 72 RMS(Cart)= 0.00005446 RMS(Int)= 0.01345883 Iteration 73 RMS(Cart)= 0.00005333 RMS(Int)= 0.01332398 Iteration 74 RMS(Cart)= 0.00005224 RMS(Int)= 0.01319196 Iteration 75 RMS(Cart)= 0.00005118 RMS(Int)= 0.01306268 Iteration 76 RMS(Cart)= 0.00005015 RMS(Int)= 0.01293605 Iteration 77 RMS(Cart)= 0.00004915 RMS(Int)= 0.01281199 Iteration 78 RMS(Cart)= 0.00004819 RMS(Int)= 0.01269042 Iteration 79 RMS(Cart)= 0.00004725 RMS(Int)= 0.01257127 Iteration 80 RMS(Cart)= 0.00004634 RMS(Int)= 0.01245447 Iteration 81 RMS(Cart)= 0.00004546 RMS(Int)= 0.01233994 Iteration 82 RMS(Cart)= 0.00004460 RMS(Int)= 0.01222762 Iteration 83 RMS(Cart)= 0.00004377 RMS(Int)= 0.01211744 Iteration 84 RMS(Cart)= 0.00004296 RMS(Int)= 0.01200934 Iteration 85 RMS(Cart)= 0.00004217 RMS(Int)= 0.01190327 Iteration 86 RMS(Cart)= 0.00004141 RMS(Int)= 0.01179917 Iteration 87 RMS(Cart)= 0.00004066 RMS(Int)= 0.01169697 Iteration 88 RMS(Cart)= 0.00003994 RMS(Int)= 0.01159664 Iteration 89 RMS(Cart)= 0.00003924 RMS(Int)= 0.01149811 Iteration 90 RMS(Cart)= 0.00003855 RMS(Int)= 0.01140134 Iteration 91 RMS(Cart)= 0.00003788 RMS(Int)= 0.01130628 Iteration 92 RMS(Cart)= 0.00003724 RMS(Int)= 0.01121289 Iteration 93 RMS(Cart)= 0.00003660 RMS(Int)= 0.01112112 Iteration 94 RMS(Cart)= 0.00003599 RMS(Int)= 0.01103094 Iteration 95 RMS(Cart)= 0.00003539 RMS(Int)= 0.01094229 Iteration 96 RMS(Cart)= 0.00003480 RMS(Int)= 0.01085514 Iteration 97 RMS(Cart)= 0.00003423 RMS(Int)= 0.01076946 Iteration 98 RMS(Cart)= 0.00003367 RMS(Int)= 0.01068520 Iteration 99 RMS(Cart)= 0.00003313 RMS(Int)= 0.01060233 Iteration100 RMS(Cart)= 0.00003260 RMS(Int)= 0.01052081 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 8.85D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.06507091 RMS(Int)= 0.07958495 Iteration 2 RMS(Cart)= 0.00447782 RMS(Int)= 0.05772661 Iteration 3 RMS(Cart)= 0.00152130 RMS(Int)= 0.05176232 Iteration 4 RMS(Cart)= 0.00128781 RMS(Int)= 0.04681624 Iteration 5 RMS(Cart)= 0.00111373 RMS(Int)= 0.04261018 Iteration 6 RMS(Cart)= 0.00098342 RMS(Int)= 0.03894621 Iteration 7 RMS(Cart)= 0.00088277 RMS(Int)= 0.03569454 Iteration 8 RMS(Cart)= 0.00080463 RMS(Int)= 0.03275938 Iteration 9 RMS(Cart)= 0.00074397 RMS(Int)= 0.03006810 Iteration 10 RMS(Cart)= 0.00069719 RMS(Int)= 0.02756425 Iteration 11 RMS(Cart)= 0.00066160 RMS(Int)= 0.02520313 Iteration 12 RMS(Cart)= 0.00063511 RMS(Int)= 0.02294907 Iteration 13 RMS(Cart)= 0.00061598 RMS(Int)= 0.02077370 Iteration 14 RMS(Cart)= 0.00060267 RMS(Int)= 0.01865500 Iteration 15 RMS(Cart)= 0.00059374 RMS(Int)= 0.01657689 Iteration 16 RMS(Cart)= 0.00058776 RMS(Int)= 0.01452919 Iteration 17 RMS(Cart)= 0.00058323 RMS(Int)= 0.01250823 Iteration 18 RMS(Cart)= 0.00057847 RMS(Int)= 0.01051802 Iteration 19 RMS(Cart)= 0.00057172 RMS(Int)= 0.00857173 Iteration 20 RMS(Cart)= 0.00056173 RMS(Int)= 0.00669226 Iteration 21 RMS(Cart)= 0.00054646 RMS(Int)= 0.00492126 Iteration 22 RMS(Cart)= 0.00052192 RMS(Int)= 0.00334178 Iteration 23 RMS(Cart)= 0.00047720 RMS(Int)= 0.00213329 Iteration 24 RMS(Cart)= 0.00040356 RMS(Int)= 0.00153242 Iteration 25 RMS(Cart)= 0.00028516 RMS(Int)= 0.00142884 Iteration 26 RMS(Cart)= 0.00010341 RMS(Int)= 0.00142559 Iteration 27 RMS(Cart)= 0.00000015 RMS(Int)= 0.00142559 ITry= 3 IFail=0 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 8.85D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92112 -0.00022 -0.00032 -0.00043 -0.00066 1.92047 R2 1.91638 -0.00084 0.00277 -0.01171 -0.00518 1.91120 R3 1.92490 -0.00260 -0.00097 -0.00409 -0.00425 1.92065 R4 3.69533 -0.00243 0.00255 0.05828 0.05023 3.74555 R5 4.46655 0.00261 -0.01895 0.37439 0.27916 4.74571 R6 1.85877 -0.00503 0.00088 -0.02330 -0.01775 1.84101 R7 1.81962 -0.00100 -0.00096 0.00493 0.00298 1.82260 A1 1.88890 -0.00122 -0.00542 -0.01107 -0.01585 1.87304 A2 1.82672 0.00500 0.00893 0.03036 0.03150 1.85822 A3 1.97983 -0.00065 0.00510 -0.00035 0.00302 1.98285 A4 1.90518 -0.00377 -0.00827 -0.04543 -0.04514 1.86004 A5 2.09824 -0.00326 0.00934 -0.17354 -0.13075 1.96749 A6 1.84198 0.00006 0.00009 -0.00370 -0.00287 1.83911 A7 3.14133 0.00119 -0.00587 0.00301 -0.00006 3.14126 A8 2.70655 -0.00014 -0.00292 0.05796 0.04651 2.75306 D1 -1.82402 -0.00183 -0.19977 0.04032 -0.16757 -1.99159 D2 0.35546 0.00191 -0.17040 -0.07702 -0.23114 0.12432 D3 2.54969 0.00007 0.20496 -0.03504 0.17774 2.72742 D4 -1.28837 -0.00036 0.00550 -0.09755 -0.07335 -1.36173 Item Value Threshold Converged? Maximum Force 0.005033 0.000450 NO RMS Force 0.002372 0.000300 NO Maximum Displacement 0.244640 0.001800 NO RMS Displacement 0.082121 0.001200 NO Predicted change in Energy=-9.189124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.189303 -0.251446 0.121018 2 1 0 0.286573 -0.146929 1.127206 3 1 0 1.071711 -0.596775 -0.232478 4 1 0 -0.491832 -0.991075 -0.027313 5 8 0 -0.529857 2.258201 -1.266096 6 1 0 -0.292673 1.431250 -0.808929 7 1 0 0.012026 2.942064 -0.855101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016267 0.000000 3 H 1.011363 1.633261 0.000000 4 H 1.016365 1.628315 1.625494 0.000000 5 O 2.956283 3.489858 3.432824 3.477618 0.000000 6 H 1.982062 2.564136 2.511320 2.553086 0.974221 7 H 3.344060 3.680597 3.746194 4.050764 0.964480 6 7 6 H 0.000000 7 H 1.541924 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.385886 0.007879 0.002179 2 1 0 1.765643 0.719711 0.620142 3 1 0 1.720121 0.209699 -0.930780 4 1 0 1.813022 -0.871797 0.279165 5 8 0 -1.568164 -0.107005 0.002581 6 1 0 -0.594686 -0.068950 0.002360 7 1 0 -1.859988 0.812220 -0.006787 --------------------------------------------------------------------- Rotational constants (GHZ): 145.0547333 6.2666099 6.2046628 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.7089420060 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. Nuclear repulsion after empirical dispersion term = 38.7058395165 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.09D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999748 0.021941 0.003711 0.002996 Ang= 2.57 deg. 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 canonical form, NReq=21000565. 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) = -133.057027288 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0036 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 -0.003318874 -0.000064174 0.001882412 2 1 0.000518912 0.000435953 -0.000291013 3 1 0.003897394 -0.000918832 -0.001086840 4 1 -0.000863031 0.001083978 -0.000859059 5 8 0.000844455 0.003793234 -0.000439785 6 1 0.000483870 -0.002482235 0.001959460 7 1 -0.001562725 -0.001847925 -0.001165177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003897394 RMS 0.001795819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003717359 RMS 0.001380369 Search for a local minimum. Step number 12 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -7.69D-04 DEPred=-9.19D-04 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 1.4889D+00 1.4131D+00 Trust test= 8.37D-01 RLast= 4.71D-01 DXMaxT set to 1.41D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37564 R2 0.01012 0.36645 R3 0.00368 0.01425 0.38161 R4 0.00221 -0.02021 0.00582 0.12940 R5 -0.00243 0.00150 -0.00634 -0.01917 0.03129 R6 0.00290 0.00394 0.01519 0.04783 -0.00214 R7 0.01185 0.00822 0.00870 0.01386 -0.00717 A1 -0.00138 0.01466 -0.00134 0.02122 -0.00190 A2 0.00124 -0.02177 -0.00190 -0.03313 0.01096 A3 0.00112 -0.02357 0.00534 -0.02228 -0.00170 A4 -0.00052 0.03822 0.00234 0.03380 -0.01011 A5 -0.00205 -0.01760 -0.00110 -0.00204 0.04112 A6 0.00028 -0.00163 -0.00034 0.01342 -0.00109 A7 0.00388 -0.03278 -0.00027 -0.04513 -0.00405 A8 0.00126 -0.00753 0.00173 0.01588 -0.01287 D1 0.00608 -0.00322 0.01247 -0.00190 -0.00677 D2 -0.00155 0.00894 -0.01067 -0.00336 0.00660 D3 0.00477 0.00543 0.00240 -0.00547 -0.00001 D4 -0.00371 0.00858 -0.00001 0.00063 0.00127 R6 R7 A1 A2 A3 R6 0.60317 R7 -0.00323 0.48630 A1 0.02081 0.00376 0.14845 A2 -0.02537 -0.01324 0.01735 0.14239 A3 -0.01730 0.01059 0.01634 -0.02545 0.14390 A4 0.02007 0.01432 -0.02114 0.02190 0.02358 A5 -0.01967 -0.00393 0.00550 -0.00174 -0.01131 A6 0.02571 0.01864 0.00194 -0.00587 0.00249 A7 -0.05191 0.00324 -0.00159 0.02868 -0.00130 A8 0.02883 0.00755 -0.00163 -0.00687 0.01129 D1 -0.00630 0.01752 0.00434 -0.01846 0.00286 D2 0.00448 -0.01008 -0.00744 0.02185 -0.00304 D3 -0.00100 0.00956 -0.00255 0.00275 -0.00016 D4 0.00285 -0.01036 0.00188 -0.00369 -0.00037 A4 A5 A6 A7 A8 A4 0.13867 A5 -0.00293 0.11057 A6 0.00428 -0.00165 0.16922 A7 -0.03243 -0.00392 -0.00019 0.09258 A8 0.00315 0.02333 0.00565 0.02059 0.14872 D1 0.01705 -0.00281 0.00235 -0.00838 0.00317 D2 -0.01815 0.00056 -0.00167 0.00318 -0.00820 D3 -0.00086 -0.00223 0.00088 -0.00341 -0.00533 D4 0.00387 -0.00007 -0.00286 -0.00148 0.00386 D1 D2 D3 D4 D1 0.01741 D2 -0.01565 0.01762 D3 0.00192 0.00152 0.00325 D4 0.00015 -0.00135 -0.00105 0.00514 ITU= 1 1 -1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00298 0.00693 0.02808 0.05595 Eigenvalues --- 0.13811 0.14320 0.16051 0.16592 0.19625 Eigenvalues --- 0.35865 0.37384 0.38887 0.49388 0.61753 RFO step: Lambda=-1.74672091D-04 EMin= 5.26673519D-06 Quartic linear search produced a step of 0.12245. Iteration 1 RMS(Cart)= 0.03451349 RMS(Int)= 0.01402424 Iteration 2 RMS(Cart)= 0.00214149 RMS(Int)= 0.00046235 Iteration 3 RMS(Cart)= 0.00013395 RMS(Int)= 0.00044888 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00044888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92047 -0.00019 -0.00008 -0.00074 -0.00082 1.91964 R2 1.91120 0.00372 -0.00063 0.01235 0.01186 1.92306 R3 1.92065 -0.00009 -0.00052 0.00034 -0.00018 1.92047 R4 3.74555 -0.00092 0.00615 -0.00285 0.00352 3.74907 R5 4.74571 0.00043 0.03418 0.04772 0.08168 4.82739 R6 1.84101 0.00258 -0.00217 0.00424 0.00207 1.84308 R7 1.82260 -0.00268 0.00037 -0.00707 -0.00671 1.81590 A1 1.87304 -0.00013 -0.00194 -0.00087 -0.00342 1.86962 A2 1.85822 0.00121 0.00386 0.00257 0.00562 1.86384 A3 1.98285 -0.00002 0.00037 -0.00409 -0.00448 1.97837 A4 1.86004 0.00162 -0.00553 0.00948 0.00399 1.86403 A5 1.96749 -0.00161 -0.01601 -0.03529 -0.05172 1.91577 A6 1.83911 0.00013 -0.00035 -0.00037 -0.00072 1.83839 A7 3.14126 -0.00054 -0.00001 -0.00525 -0.00427 3.13699 A8 2.75306 -0.00057 0.00569 0.00889 0.01447 2.76753 D1 -1.99159 -0.00010 -0.02052 -0.00927 -0.02996 -2.02156 D2 0.12432 0.00026 -0.02830 -0.03595 -0.06358 0.06073 D3 2.72742 0.00016 0.02176 -0.03543 -0.01318 2.71424 D4 -1.36173 -0.00022 -0.00898 -0.07245 -0.08191 -1.44364 Item Value Threshold Converged? Maximum Force 0.003717 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.092926 0.001800 NO RMS Displacement 0.036559 0.001200 NO Predicted change in Energy=-9.757666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.207220 -0.250244 0.118945 2 1 0 0.296795 -0.140333 1.124832 3 1 0 1.082028 -0.645950 -0.218272 4 1 0 -0.511724 -0.951415 -0.036882 5 8 0 -0.524927 2.254789 -1.275977 6 1 0 -0.281016 1.430408 -0.815390 7 1 0 -0.023127 2.948035 -0.838948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015831 0.000000 3 H 1.017638 1.635899 0.000000 4 H 1.016270 1.631299 1.632868 0.000000 5 O 2.959230 3.489373 3.480709 3.437336 0.000000 6 H 1.983922 2.562334 2.554545 2.516423 0.975314 7 H 3.346581 3.673799 3.810949 4.010954 0.960931 6 7 6 H 0.000000 7 H 1.539562 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.387447 0.010189 -0.000564 2 1 0 1.762464 0.744224 0.593125 3 1 0 1.774509 0.150533 -0.931195 4 1 0 1.764342 -0.868087 0.344959 5 8 0 -1.569524 -0.105410 0.000079 6 1 0 -0.595066 -0.064580 -0.001387 7 1 0 -1.862186 0.809867 -0.002187 --------------------------------------------------------------------- Rotational constants (GHZ): 144.6819930 6.2548629 6.1938246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.6812067400 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. Nuclear repulsion after empirical dispersion term = 38.6781075058 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.08D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999781 0.020866 0.001422 0.001019 Ang= 2.40 deg. 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 canonical form, NReq=21000565. 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) = -133.057132835 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0037 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 0.001122394 -0.001155893 -0.000280334 2 1 0.000146235 0.000129257 0.000090460 3 1 -0.001102503 0.000957338 0.000344766 4 1 -0.000361871 0.000645614 -0.000442662 5 8 -0.001086557 0.000254702 -0.001275146 6 1 0.000849124 -0.001575988 0.001237871 7 1 0.000433177 0.000744969 0.000325046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575988 RMS 0.000821501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001457043 RMS 0.000586070 Search for a local minimum. Step number 13 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -1.06D-04 DEPred=-9.76D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.3765D+00 4.4175D-01 Trust test= 1.08D+00 RLast= 1.47D-01 DXMaxT set to 1.41D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37600 R2 0.00637 0.39765 R3 0.00373 0.01532 0.38124 R4 0.00296 -0.02643 0.00557 0.13061 R5 -0.00428 0.02456 -0.00736 -0.02378 0.03912 R6 0.00420 -0.02139 0.01775 0.05289 -0.00338 R7 0.01530 -0.02462 0.00855 0.02041 -0.02650 A1 -0.00190 0.02451 -0.00238 0.01921 -0.00132 A2 0.00045 -0.01730 -0.00115 -0.03395 0.01683 A3 0.00071 -0.01562 0.00451 -0.02390 -0.00125 A4 -0.00093 0.04146 0.00241 0.03311 -0.00755 A5 -0.00320 0.00853 -0.00428 -0.00737 0.04048 A6 0.00061 -0.00661 0.00002 0.01443 -0.00212 A7 0.00348 -0.02542 -0.00099 -0.04660 -0.00351 A8 0.00278 -0.02710 0.00272 0.01982 -0.01911 D1 0.00663 -0.00874 0.01249 -0.00082 -0.00966 D2 -0.00199 0.01342 -0.01068 -0.00423 0.00894 D3 0.00487 0.00447 0.00239 -0.00528 -0.00057 D4 -0.00369 0.00832 0.00001 0.00068 0.00120 R6 R7 A1 A2 A3 R6 0.59058 R7 0.01405 0.51821 A1 0.02551 -0.00301 0.14663 A2 -0.03385 -0.01932 0.02073 0.14215 A3 -0.01349 0.00513 0.01486 -0.02273 0.14271 A4 0.01709 0.01082 -0.02008 0.02245 0.02445 A5 -0.00308 -0.02072 -0.00092 0.00783 -0.01651 A6 0.02474 0.02247 0.00231 -0.00734 0.00279 A7 -0.04859 -0.00188 -0.00283 0.03111 -0.00231 A8 0.02912 0.02373 -0.00178 -0.01203 0.01117 D1 -0.00407 0.02270 0.00343 -0.01953 0.00213 D2 0.00269 -0.01427 -0.00670 0.02272 -0.00245 D3 -0.00050 0.01048 -0.00275 0.00258 -0.00032 D4 0.00283 -0.01015 0.00188 -0.00376 -0.00037 A4 A5 A6 A7 A8 A4 0.13890 A5 -0.00006 0.08883 A6 0.00373 -0.00006 0.16925 A7 -0.03158 -0.00838 0.00004 0.09171 A8 0.00102 0.02486 0.00640 0.02035 0.15361 D1 0.01641 -0.00495 0.00290 -0.00905 0.00560 D2 -0.01763 0.00228 -0.00211 0.00372 -0.01016 D3 -0.00096 -0.00272 0.00099 -0.00356 -0.00486 D4 0.00384 -0.00003 -0.00286 -0.00148 0.00391 D1 D2 D3 D4 D1 0.01822 D2 -0.01630 0.01814 D3 0.00207 0.00140 0.00327 D4 0.00018 -0.00138 -0.00105 0.00514 ITU= 1 1 1 -1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00287 0.00689 0.02500 0.05720 Eigenvalues --- 0.12020 0.13982 0.15967 0.16611 0.19599 Eigenvalues --- 0.37138 0.37347 0.41101 0.52730 0.61722 RFO step: Lambda=-5.23535899D-05 EMin= 4.04322704D-06 Quartic linear search produced a step of 0.10109. Iteration 1 RMS(Cart)= 0.01542686 RMS(Int)= 0.05389133 Iteration 2 RMS(Cart)= 0.00128386 RMS(Int)= 0.00093243 Iteration 3 RMS(Cart)= 0.00013625 RMS(Int)= 0.00092508 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00092508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91964 0.00012 -0.00008 -0.00015 -0.00023 1.91941 R2 1.92306 -0.00103 0.00120 -0.00393 -0.00350 1.91956 R3 1.92047 -0.00012 -0.00002 -0.00078 -0.00080 1.91967 R4 3.74907 -0.00024 0.00036 -0.01028 -0.01007 3.73900 R5 4.82739 -0.00050 0.00826 0.00420 0.01288 4.84027 R6 1.84308 0.00146 0.00021 0.00098 0.00119 1.84427 R7 1.81590 0.00091 -0.00068 -0.00005 -0.00072 1.81517 A1 1.86962 -0.00016 -0.00035 0.00084 -0.00038 1.86924 A2 1.86384 0.00047 0.00057 0.00715 0.00753 1.87137 A3 1.97837 -0.00001 -0.00045 -0.00342 -0.00448 1.97390 A4 1.86403 0.00055 0.00040 0.00211 0.00287 1.86690 A5 1.91577 -0.00109 -0.00523 -0.01813 -0.02327 1.89250 A6 1.83839 0.00024 -0.00007 0.00103 0.00095 1.83935 A7 3.13699 -0.00030 -0.00043 -0.01901 -0.01846 3.11853 A8 2.76753 0.00038 0.00146 0.01248 0.01058 2.77811 D1 -2.02156 0.00021 -0.00303 -0.15941 -0.16194 -2.18349 D2 0.06073 0.00004 -0.00643 -0.16519 -0.17118 -0.11045 D3 2.71424 0.00025 -0.00133 0.17608 0.17559 2.88983 D4 -1.44364 -0.00022 -0.00828 -0.03332 -0.04244 -1.48608 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.034192 0.001800 NO RMS Displacement 0.015218 0.001200 NO Predicted change in Energy=-2.940976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.214662 -0.249970 0.118605 2 1 0 0.298668 -0.141061 1.124958 3 1 0 1.083725 -0.659693 -0.211054 4 1 0 -0.517868 -0.933322 -0.049848 5 8 0 -0.530361 2.248332 -1.271245 6 1 0 -0.272491 1.430139 -0.805917 7 1 0 -0.031085 2.950865 -0.847191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015708 0.000000 3 H 1.015785 1.634081 0.000000 4 H 1.015847 1.635413 1.632777 0.000000 5 O 2.954362 3.484003 3.490829 3.408062 0.000000 6 H 1.978592 2.554050 2.561363 2.493551 0.975944 7 H 3.352388 3.682135 3.831918 3.994950 0.960547 6 7 6 H 0.000000 7 H 1.540321 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.386110 0.011373 -0.001804 2 1 0 1.760522 0.737548 0.601643 3 1 0 1.791007 0.150339 -0.922980 4 1 0 1.735581 -0.877346 0.344597 5 8 0 -1.565943 -0.105415 -0.000288 6 1 0 -0.591456 -0.052275 -0.004615 7 1 0 -1.870876 0.805440 -0.003713 --------------------------------------------------------------------- Rotational constants (GHZ): 144.9873797 6.2745896 6.2129226 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.7181759107 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. Nuclear repulsion after empirical dispersion term = 38.7150729450 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.08D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.002061 0.000553 0.000326 Ang= -0.25 deg. 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 canonical form, NReq=21000565. 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) = -133.057175674 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 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 0.000431162 0.000004312 0.000022377 2 1 -0.000355315 -0.000225269 0.000082494 3 1 0.000044023 0.000381608 -0.000342970 4 1 -0.000386890 0.000380127 0.000055372 5 8 -0.001242008 -0.000333549 -0.001168798 6 1 0.000858646 -0.001220887 0.000869161 7 1 0.000650381 0.001013658 0.000482364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242008 RMS 0.000640648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292410 RMS 0.000482186 Search for a local minimum. Step number 14 out of a maximum of 29 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 12 13 14 DE= -4.28D-05 DEPred=-2.94D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.3765D+00 8.9761D-01 Trust test= 1.46D+00 RLast= 2.99D-01 DXMaxT set to 1.41D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37599 R2 0.00582 0.41258 R3 0.00367 0.01743 0.38154 R4 0.00351 -0.03066 0.00470 0.12679 R5 -0.00376 0.01924 -0.00838 -0.02648 0.03760 R6 0.00303 -0.01629 0.01912 0.06400 0.00539 R7 0.01296 0.00746 0.01412 0.02650 -0.02585 A1 -0.00243 0.03444 -0.00080 0.01857 -0.00319 A2 0.00057 -0.02721 -0.00246 -0.02806 0.02318 A3 -0.00015 -0.00327 0.00660 -0.02221 -0.00148 A4 -0.00173 0.04800 0.00372 0.03845 -0.00385 A5 -0.00268 0.01000 -0.00443 -0.01514 0.03369 A6 0.00034 -0.00434 0.00048 0.01618 -0.00095 A7 0.00406 -0.03044 -0.00198 -0.05022 -0.00590 A8 0.00363 -0.03924 0.00068 0.01817 -0.01892 D1 0.00575 0.00233 0.01444 0.00214 -0.00867 D2 -0.00160 0.00842 -0.01156 -0.00540 0.00863 D3 0.00442 0.01001 0.00337 -0.00370 0.00002 D4 -0.00333 0.00412 -0.00075 -0.00080 0.00050 R6 R7 A1 A2 A3 R6 0.56096 R7 -0.01329 0.54487 A1 0.02336 0.01262 0.15251 A2 -0.04481 -0.05123 0.01248 0.14731 A3 -0.02234 0.01696 0.02106 -0.03447 0.14783 A4 0.00134 0.00316 -0.01884 0.01368 0.02243 A5 0.01574 0.00523 0.00340 0.01115 -0.00754 A6 0.01951 0.02027 0.00282 -0.01038 0.00223 A7 -0.03769 0.00234 -0.00404 0.03761 -0.00131 A8 0.03777 0.01234 -0.00782 -0.00060 0.00620 D1 -0.01562 0.02899 0.00837 -0.03095 0.00524 D2 0.00749 -0.01765 -0.00902 0.02779 -0.00404 D3 -0.00653 0.01328 -0.00033 -0.00319 0.00112 D4 0.00813 -0.01138 0.00018 0.00078 -0.00115 A4 A5 A6 A7 A8 A4 0.13147 A5 0.01111 0.07833 A6 0.00129 0.00370 0.16846 A7 -0.02657 -0.01627 0.00167 0.08836 A8 0.00299 0.01610 0.00695 0.01937 0.15846 D1 0.01254 0.00520 0.00171 -0.00672 0.00260 D2 -0.01612 -0.00206 -0.00166 0.00284 -0.00863 D3 -0.00305 0.00251 0.00034 -0.00229 -0.00625 D4 0.00583 -0.00441 -0.00223 -0.00273 0.00467 D1 D2 D3 D4 D1 0.01927 D2 -0.01698 0.01854 D3 0.00245 0.00111 0.00340 D4 0.00024 -0.00131 -0.00096 0.00492 ITU= 1 1 1 1 -1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00236 0.00724 0.01342 0.05123 Eigenvalues --- 0.10056 0.14508 0.16595 0.16829 0.19570 Eigenvalues --- 0.37300 0.37579 0.43690 0.56269 0.58306 Eigenvalue 1 is 2.96D-05 Eigenvector: D3 D1 D2 D4 A7 1 0.60044 -0.56874 -0.56130 -0.01984 -0.01835 R5 A8 A5 R4 A2 1 -0.00970 -0.00719 0.00442 -0.00343 0.00321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-8.40889821D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.02648407 RMS(Int)= 0.11587309 Iteration 2 RMS(Cart)= 0.00475226 RMS(Int)= 0.03727469 Iteration 3 RMS(Cart)= 0.00549962 RMS(Int)= 0.00615062 Iteration 4 RMS(Cart)= 0.00042192 RMS(Int)= 0.00581638 Iteration 5 RMS(Cart)= 0.00002739 RMS(Int)= 0.00581634 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00581634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91941 0.00003 -0.00046 -0.00070 -0.00116 1.91825 R2 1.91956 0.00029 -0.00700 0.00563 -0.00715 1.91240 R3 1.91967 0.00001 -0.00160 -0.00017 -0.00177 1.91791 R4 3.73900 -0.00022 -0.02015 -0.00998 -0.03154 3.70746 R5 4.84027 -0.00042 0.02577 -0.02620 0.00292 4.84319 R6 1.84427 0.00105 0.00238 0.00102 0.00340 1.84767 R7 1.81517 0.00129 -0.00145 0.00174 0.00029 1.81547 A1 1.86924 0.00024 -0.00076 0.00639 0.00260 1.87184 A2 1.87137 -0.00018 0.01507 -0.00469 0.00950 1.88087 A3 1.97390 0.00032 -0.00895 0.00341 -0.00780 1.96610 A4 1.86690 0.00056 0.00574 0.00166 0.00648 1.87338 A5 1.89250 -0.00060 -0.04653 0.00887 -0.03863 1.85387 A6 1.83935 0.00020 0.00191 0.00064 0.00255 1.84190 A7 3.11853 -0.00028 -0.03692 -0.01005 -0.04373 3.07480 A8 2.77811 -0.00005 0.02115 -0.00307 -0.00572 2.77238 D1 -2.18349 0.00039 -0.32388 -0.02466 -0.34705 -2.53054 D2 -0.11045 -0.00005 -0.34236 -0.02249 -0.36487 -0.47531 D3 2.88983 0.00034 0.35118 0.03209 0.38317 -3.01019 D4 -1.48608 -0.00028 -0.08489 -0.01621 -0.10099 -1.58708 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.061541 0.001800 NO RMS Displacement 0.029366 0.001200 NO Predicted change in Energy=-5.114439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.226407 -0.247699 0.118331 2 1 0 0.298328 -0.148108 1.125964 3 1 0 1.086062 -0.674033 -0.203189 4 1 0 -0.525945 -0.900756 -0.075396 5 8 0 -0.538390 2.231136 -1.261316 6 1 0 -0.261143 1.430233 -0.773802 7 1 0 -0.040068 2.954517 -0.872285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015094 0.000000 3 H 1.012000 1.632106 0.000000 4 H 1.014912 1.639869 1.632881 0.000000 5 O 2.938191 3.472752 3.492633 3.348926 0.000000 6 H 1.961903 2.532445 2.562908 2.447733 0.977743 7 H 3.362517 3.705914 3.857751 3.966641 0.960703 6 7 6 H 0.000000 7 H 1.543378 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.380510 0.013737 -0.003910 2 1 0 1.760689 0.714971 0.623904 3 1 0 1.806602 0.159704 -0.910156 4 1 0 1.682231 -0.896272 0.329096 5 8 0 -1.555248 -0.105794 -0.001331 6 1 0 -0.581039 -0.022863 0.003265 7 1 0 -1.890068 0.794651 -0.008096 --------------------------------------------------------------------- Rotational constants (GHZ): 145.8545979 6.3387601 6.2764299 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.8252626035 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. Nuclear repulsion after empirical dispersion term = 38.8221470612 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.06D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999964 -0.008473 0.000676 0.000511 Ang= -0.98 deg. 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 canonical form, NReq=21000565. 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) = -133.057206736 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0036 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 -0.001497389 0.002274609 0.000820231 2 1 -0.000777235 -0.000705442 0.000368253 3 1 0.002405880 -0.000916127 -0.001485087 4 1 -0.000541090 -0.000256415 0.000505728 5 8 -0.001052793 -0.000951169 -0.000282532 6 1 0.000869045 -0.000290525 -0.000322887 7 1 0.000593581 0.000845070 0.000396294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405880 RMS 0.001047305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002894902 RMS 0.000852991 Search for a local minimum. Step number 15 out of a maximum of 29 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 14 15 DE= -3.11D-05 DEPred=-5.11D-06 R= 6.07D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 2.3765D+00 1.9333D+00 Trust test= 6.07D+00 RLast= 6.44D-01 DXMaxT set to 1.93D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37631 R2 0.00953 0.45635 R3 0.00436 0.02561 0.38303 R4 0.00323 -0.03512 0.00429 0.12243 R5 -0.00337 0.02385 -0.00754 -0.02677 0.03808 R6 0.00130 -0.03747 0.01540 0.06351 0.00325 R7 0.01306 0.00990 0.01417 0.03084 -0.02576 A1 -0.00155 0.04499 0.00113 0.01797 -0.00209 A2 -0.00060 -0.04164 -0.00498 -0.02864 0.02173 A3 0.00109 0.01171 0.00927 -0.02236 0.00005 A4 -0.00217 0.04215 0.00284 0.03664 -0.00438 A5 -0.00211 0.01536 -0.00295 -0.02121 0.03446 A6 0.00013 -0.00694 0.00001 0.01625 -0.00122 A7 0.00394 -0.03301 -0.00207 -0.05439 -0.00601 A8 0.00061 -0.08051 -0.00509 0.00031 -0.02247 D1 0.00572 0.00207 0.01435 0.00259 -0.00871 D2 -0.00161 0.00840 -0.01157 -0.00523 0.00863 D3 0.00422 0.00772 0.00291 -0.00307 -0.00023 D4 -0.00308 0.00697 -0.00019 -0.00137 0.00082 R6 R7 A1 A2 A3 R6 0.56974 R7 -0.01194 0.54063 A1 0.01852 0.01276 0.15500 A2 -0.03897 -0.05008 0.00920 0.15119 A3 -0.02883 0.01648 0.02454 -0.03882 0.15256 A4 0.00284 0.00512 -0.02002 0.01459 0.02112 A5 0.01009 0.01080 0.00523 0.00702 -0.00412 A6 0.02066 0.02031 0.00221 -0.00961 0.00140 A7 -0.03890 0.00642 -0.00422 0.03657 -0.00092 A8 0.04557 0.03110 -0.01561 0.00360 -0.00161 D1 -0.01526 0.02857 0.00826 -0.03068 0.00503 D2 0.00759 -0.01782 -0.00904 0.02786 -0.00409 D3 -0.00521 0.01278 -0.00092 -0.00227 0.00023 D4 0.00659 -0.01096 0.00089 -0.00028 -0.00010 A4 A5 A6 A7 A8 A4 0.13105 A5 0.00764 0.07264 A6 0.00154 0.00315 0.16861 A7 -0.02844 -0.02167 0.00164 0.08443 A8 -0.00251 -0.01428 0.00850 0.00149 0.09627 D1 0.01279 0.00566 0.00175 -0.00631 0.00480 D2 -0.01603 -0.00187 -0.00165 0.00300 -0.00783 D3 -0.00255 0.00267 0.00050 -0.00179 -0.00231 D4 0.00531 -0.00438 -0.00241 -0.00316 0.00070 D1 D2 D3 D4 D1 0.01923 D2 -0.01700 0.01854 D3 0.00243 0.00110 0.00349 D4 0.00024 -0.00130 -0.00109 0.00509 ITU= 1 1 1 1 1 -1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00014 0.00227 0.00786 0.01067 0.05376 Eigenvalues --- 0.09828 0.14729 0.16597 0.17182 0.19392 Eigenvalues --- 0.37314 0.37580 0.48499 0.55865 0.60350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-4.46101458D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48773 2.47940 -1.96713 Iteration 1 RMS(Cart)= 0.01200780 RMS(Int)= 0.01488419 Iteration 2 RMS(Cart)= 0.00101456 RMS(Int)= 0.00704255 Iteration 3 RMS(Cart)= 0.00021330 RMS(Int)= 0.00704096 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00704096 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00704096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91825 0.00024 0.00014 -0.00047 -0.00033 1.91792 R2 1.91240 0.00289 -0.00322 0.00644 -0.00406 1.90834 R3 1.91791 0.00047 -0.00067 0.00013 -0.00054 1.91737 R4 3.70746 -0.00013 -0.00366 -0.00919 -0.01470 3.69276 R5 4.84319 -0.00016 0.02385 -0.03015 -0.00202 4.84117 R6 1.84767 -0.00001 0.00060 0.00081 0.00141 1.84907 R7 1.81547 0.00110 -0.00158 0.00190 0.00032 1.81579 A1 1.87184 0.00083 -0.00208 0.00630 0.00150 1.87334 A2 1.88087 -0.00089 0.00995 -0.00547 0.00314 1.88402 A3 1.96610 0.00112 -0.00481 0.00523 -0.00187 1.96423 A4 1.87338 0.00038 0.00233 0.00075 0.00049 1.87386 A5 1.85387 0.00012 -0.02598 0.01329 -0.01482 1.83905 A6 1.84190 0.00006 0.00057 0.00057 0.00113 1.84303 A7 3.07480 -0.00011 -0.01391 -0.00841 -0.01904 3.05576 A8 2.77238 -0.00091 0.02374 -0.00801 -0.01283 2.75955 D1 -2.53054 0.00034 -0.14077 0.00210 -0.13781 -2.66835 D2 -0.47531 -0.00006 -0.14982 0.00662 -0.14416 -0.61947 D3 -3.01019 0.00017 0.14912 0.00167 0.14818 -2.86200 D4 -1.58708 -0.00009 -0.03176 -0.01111 -0.04026 -1.62734 Item Value Threshold Converged? Maximum Force 0.002895 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.028917 0.001800 NO RMS Displacement 0.011741 0.001200 NO Predicted change in Energy=-2.201835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.230696 -0.245681 0.118498 2 1 0 0.298228 -0.151942 1.126821 3 1 0 1.085694 -0.677413 -0.201479 4 1 0 -0.527717 -0.888016 -0.085668 5 8 0 -0.539053 2.223294 -1.259102 6 1 0 -0.259777 1.430300 -0.758500 7 1 0 -0.042820 2.954747 -0.882263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014921 0.000000 3 H 1.009851 1.631136 0.000000 4 H 1.014626 1.641377 1.631214 0.000000 5 O 2.930210 3.469209 3.488906 3.325255 0.000000 6 H 1.954124 2.523746 2.561839 2.428803 0.978487 7 H 3.364382 3.715406 3.863883 3.954303 0.960874 6 7 6 H 0.000000 7 H 1.544773 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.377417 0.014826 -0.004728 2 1 0 1.762609 0.708735 0.627872 3 1 0 1.808937 0.157354 -0.906546 4 1 0 1.661751 -0.901415 0.325608 5 8 0 -1.550304 -0.105888 -0.001741 6 1 0 -0.576451 -0.011817 0.012325 7 1 0 -1.896328 0.790458 -0.012241 --------------------------------------------------------------------- Rotational constants (GHZ): 146.2948449 6.3707664 6.3080651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.8787806653 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. Nuclear repulsion after empirical dispersion term = 38.8756587296 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.06D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000991 0.000159 0.000222 Ang= -0.12 deg. 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 canonical form, NReq=21000565. 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) = -133.057179633 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0036 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 -0.002872016 0.003172661 0.001369096 2 1 -0.000892012 -0.000901246 0.000429783 3 1 0.003966046 -0.001563729 -0.002073500 4 1 -0.000711650 -0.000412618 0.000708136 5 8 -0.000994822 -0.001064426 0.000144219 6 1 0.000993497 0.000090089 -0.000914672 7 1 0.000510958 0.000679269 0.000336938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966046 RMS 0.001549883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004496940 RMS 0.001234595 Search for a local minimum. Step number 16 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 2.71D-05 DEPred=-2.20D-05 R=-1.23D+00 Trust test=-1.23D+00 RLast= 2.54D-01 DXMaxT set to 9.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37618 R2 0.00941 0.50317 R3 0.00433 0.03077 0.38360 R4 0.00291 -0.03652 0.00411 0.12162 R5 -0.00304 0.03167 -0.00664 -0.02609 0.03840 R6 0.00072 -0.05614 0.01328 0.06245 0.00187 R7 0.01242 -0.00305 0.01268 0.02948 -0.02604 A1 -0.00126 0.05630 0.00241 0.01845 -0.00108 A2 -0.00067 -0.04949 -0.00585 -0.02863 0.02066 A3 0.00132 0.02615 0.01089 -0.02210 0.00173 A4 -0.00261 0.04267 0.00286 0.03550 -0.00309 A5 -0.00228 0.02120 -0.00232 -0.02180 0.03588 A6 -0.00005 -0.01138 -0.00050 0.01590 -0.00144 A7 0.00398 -0.03017 -0.00175 -0.05433 -0.00569 A8 -0.00131 -0.11586 -0.00917 -0.00385 -0.02278 D1 0.00558 -0.00253 0.01383 0.00233 -0.00905 D2 -0.00147 0.00886 -0.01151 -0.00488 0.00831 D3 0.00417 -0.00034 0.00201 -0.00301 -0.00139 D4 -0.00306 0.01462 0.00066 -0.00151 0.00199 R6 R7 A1 A2 A3 R6 0.57412 R7 -0.01010 0.54061 A1 0.01556 0.01131 0.15695 A2 -0.03626 -0.04837 0.00752 0.15245 A3 -0.03329 0.01390 0.02737 -0.04106 0.15646 A4 0.00050 0.00266 -0.01881 0.01420 0.02219 A5 0.00697 0.00833 0.00704 0.00593 -0.00198 A6 0.02151 0.02054 0.00160 -0.00899 0.00042 A7 -0.03975 0.00593 -0.00367 0.03613 -0.00016 A8 0.04976 0.03014 -0.01914 0.00815 -0.00830 D1 -0.01419 0.02901 0.00754 -0.03002 0.00393 D2 0.00809 -0.01720 -0.00927 0.02788 -0.00424 D3 -0.00233 0.01465 -0.00270 -0.00097 -0.00212 D4 0.00373 -0.01287 0.00265 -0.00153 0.00218 A4 A5 A6 A7 A8 A4 0.12956 A5 0.00715 0.07317 A6 0.00085 0.00236 0.16876 A7 -0.02821 -0.02125 0.00145 0.08458 A8 -0.00982 -0.02125 0.00889 0.00023 0.09097 D1 0.01220 0.00489 0.00195 -0.00652 0.00581 D2 -0.01555 -0.00163 -0.00149 0.00296 -0.00597 D3 -0.00287 0.00158 0.00116 -0.00225 0.00271 D4 0.00552 -0.00338 -0.00308 -0.00271 -0.00448 D1 D2 D3 D4 D1 0.01949 D2 -0.01687 0.01839 D3 0.00314 0.00110 0.00484 D4 -0.00046 -0.00127 -0.00238 0.00633 ITU= -1 1 1 1 1 1 -1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00243 0.00856 0.01218 0.05528 Eigenvalues --- 0.09966 0.14746 0.16595 0.17128 0.19412 Eigenvalues --- 0.37317 0.37617 0.51880 0.55772 0.64140 RFO step: Lambda=-8.80616949D-05 EMin= 1.69369782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00891623 RMS(Int)= 0.00111817 Iteration 2 RMS(Cart)= 0.00099658 RMS(Int)= 0.00042187 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00042182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91792 0.00028 0.00000 0.00060 0.00060 1.91852 R2 1.90834 0.00450 0.00000 0.00887 0.00851 1.91685 R3 1.91737 0.00065 0.00000 0.00083 0.00083 1.91819 R4 3.69276 -0.00006 0.00000 0.00579 0.00572 3.69848 R5 4.84117 -0.00002 0.00000 -0.01703 -0.01683 4.82435 R6 1.84907 -0.00042 0.00000 0.00009 0.00009 1.84917 R7 1.81579 0.00091 0.00000 0.00089 0.00089 1.81668 A1 1.87334 0.00110 0.00000 0.00249 0.00252 1.87586 A2 1.88402 -0.00113 0.00000 -0.00321 -0.00333 1.88068 A3 1.96423 0.00151 0.00000 0.00672 0.00669 1.97092 A4 1.87386 0.00056 0.00000 0.00130 0.00091 1.87477 A5 1.83905 0.00038 0.00000 0.01561 0.01533 1.85438 A6 1.84303 -0.00003 0.00000 -0.00026 -0.00026 1.84277 A7 3.05576 -0.00003 0.00000 0.01003 0.00910 3.06487 A8 2.75955 -0.00137 0.00000 0.00921 0.00793 2.76748 D1 -2.66835 0.00024 0.00000 0.15006 0.14993 -2.51842 D2 -0.61947 -0.00009 0.00000 0.15924 0.15903 -0.46045 D3 -2.86200 -0.00008 0.00000 -0.15455 -0.15500 -3.01700 D4 -1.62734 0.00016 0.00000 0.02071 0.02116 -1.60618 Item Value Threshold Converged? Maximum Force 0.004497 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.021079 0.001800 NO RMS Displacement 0.009847 0.001200 NO Predicted change in Energy=-2.039309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.224703 -0.246510 0.120716 2 1 0 0.296447 -0.153415 1.129129 3 1 0 1.086820 -0.667590 -0.208472 4 1 0 -0.527111 -0.899170 -0.077182 5 8 0 -0.538358 2.227033 -1.259977 6 1 0 -0.257326 1.429669 -0.767264 7 1 0 -0.039925 2.955273 -0.878641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015239 0.000000 3 H 1.014356 1.636533 0.000000 4 H 1.015063 1.639995 1.635739 0.000000 5 O 2.933767 3.474371 3.482198 3.342495 0.000000 6 H 1.957150 2.531625 2.552934 2.443867 0.978537 7 H 3.364545 3.715943 3.852768 3.966916 0.961347 6 7 6 H 0.000000 7 H 1.545036 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.378808 0.014163 -0.003123 2 1 0 1.765818 0.709297 0.627530 3 1 0 1.796734 0.163964 -0.915161 4 1 0 1.678332 -0.899602 0.321953 5 8 0 -1.552493 -0.106092 -0.001131 6 1 0 -0.578090 -0.016396 0.004159 7 1 0 -1.894507 0.792336 -0.007578 --------------------------------------------------------------------- Rotational constants (GHZ): 145.6332500 6.3554325 6.2937771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.8330215037 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. Nuclear repulsion after empirical dispersion term = 38.8299029867 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.06D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001511 -0.000393 -0.000234 Ang= -0.18 deg. 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 canonical form, NReq=21000565. 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) = -133.057235468 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0037 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 -0.000157819 0.001589548 0.000154433 2 1 -0.000453730 -0.000834435 0.000119326 3 1 0.000610720 -0.000183380 -0.000482778 4 1 -0.000319626 -0.000216876 0.000434902 5 8 -0.000534811 -0.000844730 0.000197362 6 1 0.000591505 0.000178161 -0.000585681 7 1 0.000263761 0.000311711 0.000162435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589548 RMS 0.000553178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074889 RMS 0.000430673 Search for a local minimum. Step number 17 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 15 17 DE= -2.87D-05 DEPred=-2.04D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 1.6257D+00 1.1241D-01 Trust test= 1.41D+00 RLast= 3.75D-02 DXMaxT set to 9.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37807 R2 0.02182 0.53767 R3 0.00403 0.01460 0.37939 R4 0.00234 -0.04157 0.00380 0.12175 R5 -0.00040 0.06194 -0.00318 -0.02652 0.03853 R6 0.00778 0.01680 0.02012 0.06109 0.00445 R7 0.01443 -0.00790 0.00690 0.02837 -0.01822 A1 0.00271 0.06992 -0.00200 0.01691 0.00791 A2 0.00501 0.03218 0.00658 -0.02907 0.01639 A3 -0.00551 -0.07297 -0.00431 -0.02160 0.00708 A4 0.00046 0.06380 0.00265 0.03460 0.00094 A5 -0.00120 0.02719 -0.00281 -0.02216 0.03767 A6 0.00089 -0.00269 0.00011 0.01569 -0.00083 A7 0.00674 0.00808 0.00388 -0.05458 -0.00741 A8 -0.00778 -0.16400 -0.00981 -0.00207 -0.03026 D1 0.00378 -0.02551 0.01076 0.00255 -0.00847 D2 -0.00056 0.02022 -0.01003 -0.00500 0.00809 D3 0.00273 -0.01564 0.00049 -0.00274 -0.00180 D4 -0.00206 0.02314 0.00109 -0.00175 0.00282 R6 R7 A1 A2 A3 R6 0.58549 R7 0.00763 0.53571 A1 0.03744 0.01072 0.16199 A2 -0.04010 -0.02519 0.03124 0.12760 A3 -0.02824 -0.01430 -0.00140 -0.01042 0.11868 A4 0.01142 0.00631 -0.01210 0.02251 0.01220 A5 0.01160 0.00908 0.00902 0.01016 -0.00710 A6 0.02358 0.02251 0.00424 -0.00857 -0.00005 A7 -0.04086 0.01668 0.00748 0.02533 0.01317 A8 0.02874 0.02105 -0.03425 -0.00597 0.00862 D1 -0.01460 0.02276 0.00079 -0.02485 -0.00247 D2 0.00842 -0.01415 -0.00593 0.02549 -0.00127 D3 -0.00445 0.01083 -0.00729 0.00021 -0.00362 D4 0.00633 -0.01102 0.00527 -0.00043 0.00088 A4 A5 A6 A7 A8 A4 0.13453 A5 0.00892 0.07375 A6 0.00232 0.00295 0.16908 A7 -0.02416 -0.01923 0.00173 0.07990 A8 -0.02021 -0.02505 0.00598 -0.00676 0.11245 D1 0.00952 0.00362 0.00166 -0.00433 0.01061 D2 -0.01419 -0.00100 -0.00133 0.00196 -0.00842 D3 -0.00509 0.00064 0.00075 -0.00184 0.00694 D4 0.00710 -0.00277 -0.00269 -0.00213 -0.00764 D1 D2 D3 D4 D1 0.01853 D2 -0.01645 0.01820 D3 0.00312 0.00108 0.00520 D4 -0.00093 -0.00102 -0.00289 0.00676 ITU= 1 -1 1 1 1 1 1 -1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00255 0.00688 0.01185 0.05292 Eigenvalues --- 0.09943 0.11829 0.15058 0.16727 0.18542 Eigenvalues --- 0.37379 0.37775 0.53558 0.60398 0.64927 RFO step: Lambda=-2.89240458D-05 EMin= 1.67218630D-04 Quartic linear search produced a step of 1.15100. Iteration 1 RMS(Cart)= 0.01531916 RMS(Int)= 0.00774702 Iteration 2 RMS(Cart)= 0.00058386 RMS(Int)= 0.00035123 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00035118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91852 0.00001 0.00032 -0.00046 -0.00015 1.91838 R2 1.91685 0.00087 0.00512 0.00003 0.00550 1.92235 R3 1.91819 0.00029 0.00033 0.00063 0.00096 1.91915 R4 3.69848 -0.00007 -0.01034 -0.00132 -0.01157 3.68691 R5 4.82435 -0.00021 -0.02170 -0.01346 -0.03536 4.78898 R6 1.84917 -0.00054 0.00173 -0.00175 -0.00002 1.84914 R7 1.81668 0.00044 0.00140 -0.00074 0.00066 1.81734 A1 1.87586 0.00016 0.00462 -0.00036 0.00446 1.88032 A2 1.88068 -0.00084 -0.00022 -0.00465 -0.00492 1.87576 A3 1.97092 0.00107 0.00555 0.01064 0.01629 1.98721 A4 1.87477 0.00006 0.00161 -0.00225 -0.00071 1.87406 A5 1.85438 0.00004 0.00058 0.00531 0.00582 1.86020 A6 1.84277 -0.00004 0.00101 -0.00057 0.00044 1.84321 A7 3.06487 -0.00005 -0.01143 -0.00498 -0.01674 3.04813 A8 2.76748 -0.00032 -0.00564 0.00395 -0.00029 2.76719 D1 -2.51842 0.00033 0.01395 0.09878 0.11253 -2.40589 D2 -0.46045 -0.00008 0.01711 0.10237 0.11947 -0.34098 D3 -3.01700 0.00017 -0.00784 -0.07541 -0.08333 -3.10034 D4 -1.60618 -0.00011 -0.02198 0.00815 -0.01376 -1.61994 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.031524 0.001800 NO RMS Displacement 0.015076 0.001200 NO Predicted change in Energy=-2.529883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.220818 -0.243227 0.125724 2 1 0 0.291837 -0.168875 1.135664 3 1 0 1.087183 -0.651968 -0.216575 4 1 0 -0.526258 -0.899709 -0.079921 5 8 0 -0.543359 2.222346 -1.253625 6 1 0 -0.250579 1.431281 -0.757636 7 1 0 -0.034393 2.955441 -0.895323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015161 0.000000 3 H 1.017264 1.641494 0.000000 4 H 1.015569 1.637390 1.638061 0.000000 5 O 2.926709 3.481981 3.463499 3.335431 0.000000 6 H 1.951030 2.537577 2.534222 2.443114 0.978525 7 H 3.367365 3.740680 3.838233 3.971019 0.961694 6 7 6 H 0.000000 7 H 1.545561 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.375766 0.015107 -0.001423 2 1 0 1.780434 0.684033 0.646136 3 1 0 1.777731 0.190278 -0.919336 4 1 0 1.675661 -0.910576 0.289359 5 8 0 -1.548414 -0.106529 -0.000376 6 1 0 -0.575156 -0.005156 0.001536 7 1 0 -1.901721 0.787904 -0.004730 --------------------------------------------------------------------- Rotational constants (GHZ): 145.6542205 6.3800705 6.3197746 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.8549764644 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. Nuclear repulsion after empirical dispersion term = 38.8518545674 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.05D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999918 -0.012831 -0.000554 -0.000006 Ang= -1.47 deg. 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 canonical form, NReq=21000565. 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) = -133.057267019 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0037 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 0.001191499 0.000224350 -0.000840849 2 1 0.000198877 -0.000659177 0.000104584 3 1 -0.001408216 0.000625528 0.000836472 4 1 -0.000041430 0.000073876 0.000072861 5 8 -0.000152864 -0.000332490 0.000185627 6 1 0.000157786 -0.000007053 -0.000369848 7 1 0.000054348 0.000074967 0.000011154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408216 RMS 0.000538400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001541957 RMS 0.000461304 Search for a local minimum. Step number 18 out of a maximum of 29 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 14 16 15 17 18 DE= -3.16D-05 DEPred=-2.53D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.6257D+00 5.7008D-01 Trust test= 1.25D+00 RLast= 1.90D-01 DXMaxT set to 9.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37755 R2 0.01291 0.60404 R3 0.00334 0.02236 0.38004 R4 0.00271 -0.03875 0.00449 0.12173 R5 -0.00130 0.04210 -0.00384 -0.02635 0.03428 R6 0.00711 0.03920 0.02087 0.05942 0.00429 R7 0.01364 0.03224 0.00808 0.02847 -0.01453 A1 -0.00002 0.10297 0.00085 0.01740 0.00254 A2 0.00503 0.02060 0.00676 -0.03074 0.01242 A3 -0.00587 -0.08719 -0.00733 -0.01908 0.01203 A4 -0.00087 0.08052 0.00364 0.03447 -0.00077 A5 -0.00186 0.03535 -0.00069 -0.02169 0.03412 A6 0.00090 -0.00003 0.00002 0.01553 -0.00018 A7 0.00643 -0.00370 0.00445 -0.05490 -0.01165 A8 -0.00337 -0.14690 -0.00975 -0.00286 -0.01715 D1 0.00425 -0.00718 0.01165 0.00254 -0.00584 D2 -0.00071 0.01646 -0.01015 -0.00512 0.00714 D3 0.00357 0.00176 0.00142 -0.00309 0.00101 D4 -0.00285 0.00833 0.00023 -0.00131 0.00059 R6 R7 A1 A2 A3 R6 0.59459 R7 0.01461 0.53582 A1 0.04770 0.02491 0.17689 A2 -0.03764 -0.01728 0.02949 0.12179 A3 -0.03388 -0.03003 -0.00925 -0.00097 0.10673 A4 0.01709 0.01213 -0.00449 0.02313 0.00706 A5 0.01149 0.01573 0.01262 0.00447 -0.00301 A6 0.02427 0.02207 0.00522 -0.00747 -0.00152 A7 -0.04147 0.02260 0.00470 0.01891 0.02169 A8 0.01806 0.00215 -0.03467 0.00090 0.00853 D1 -0.01377 0.02142 0.00624 -0.02232 -0.00662 D2 0.00887 -0.01286 -0.00678 0.02461 -0.00006 D3 -0.00379 0.00976 -0.00221 0.00217 -0.00607 D4 0.00561 -0.01064 0.00086 -0.00171 0.00228 A4 A5 A6 A7 A8 A4 0.13843 A5 0.01036 0.07477 A6 0.00271 0.00325 0.16903 A7 -0.02483 -0.02254 0.00240 0.07458 A8 -0.02339 -0.02004 0.00359 0.00356 0.08500 D1 0.01147 0.00678 0.00126 -0.00145 0.00099 D2 -0.01430 -0.00200 -0.00112 0.00084 -0.00597 D3 -0.00321 0.00310 0.00043 0.00058 -0.00314 D4 0.00537 -0.00458 -0.00248 -0.00381 0.00090 D1 D2 D3 D4 D1 0.01713 D2 -0.01585 0.01800 D3 0.00152 0.00168 0.00327 D4 0.00033 -0.00149 -0.00127 0.00539 ITU= 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00019 0.00229 0.00461 0.00837 0.05344 Eigenvalues --- 0.09513 0.11124 0.15158 0.16711 0.18430 Eigenvalues --- 0.37485 0.37845 0.53416 0.59179 0.72995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-3.24134805D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51074 -0.51074 Iteration 1 RMS(Cart)= 0.02315030 RMS(Int)= 0.00535277 Iteration 2 RMS(Cart)= 0.00070278 RMS(Int)= 0.00022550 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00022547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91838 0.00007 -0.00008 0.00012 0.00005 1.91842 R2 1.92235 -0.00154 0.00281 -0.00289 0.00019 1.92254 R3 1.91915 -0.00003 0.00049 -0.00029 0.00020 1.91935 R4 3.68691 -0.00004 -0.00591 -0.01547 -0.02127 3.66564 R5 4.78898 -0.00017 -0.01806 0.00359 -0.01466 4.77433 R6 1.84914 -0.00028 -0.00001 0.00153 0.00152 1.85067 R7 1.81734 0.00009 0.00034 0.00124 0.00157 1.81891 A1 1.88032 -0.00070 0.00228 -0.00080 0.00152 1.88184 A2 1.87576 -0.00035 -0.00251 0.00090 -0.00159 1.87417 A3 1.98721 0.00075 0.00832 0.00733 0.01569 2.00289 A4 1.87406 -0.00017 -0.00036 0.00139 0.00098 1.87503 A5 1.86020 -0.00034 0.00297 -0.02471 -0.02175 1.83845 A6 1.84321 0.00003 0.00023 0.00152 0.00175 1.84496 A7 3.04813 0.00004 -0.00855 -0.02324 -0.03179 3.01634 A8 2.76719 0.00041 -0.00015 0.00048 0.00125 2.76844 D1 -2.40589 0.00017 0.05748 0.00908 0.06654 -2.33934 D2 -0.34098 -0.00004 0.06102 -0.00196 0.05899 -0.28198 D3 -3.10034 0.00014 -0.04256 0.02529 -0.01722 -3.11756 D4 -1.61994 -0.00011 -0.00703 -0.04372 -0.05079 -1.67073 Item Value Threshold Converged? Maximum Force 0.001542 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.049298 0.001800 NO RMS Displacement 0.023075 0.001200 NO Predicted change in Energy=-1.639122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.226074 -0.238075 0.129962 2 1 0 0.288587 -0.188474 1.142006 3 1 0 1.089078 -0.651559 -0.215411 4 1 0 -0.529679 -0.877767 -0.096374 5 8 0 -0.553731 2.211400 -1.242402 6 1 0 -0.239068 1.433122 -0.738063 7 1 0 -0.036011 2.956643 -0.921411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015185 0.000000 3 H 1.017363 1.642503 0.000000 4 H 1.015675 1.636542 1.638814 0.000000 5 O 2.914003 3.486301 3.456887 3.294982 0.000000 6 H 1.939774 2.538237 2.526466 2.415869 0.979331 7 H 3.373470 3.775554 3.844917 3.953111 0.962526 6 7 6 H 0.000000 7 H 1.547890 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.370718 0.017512 -0.001260 2 1 0 1.796285 0.644654 0.674155 3 1 0 1.778124 0.217612 -0.911759 4 1 0 1.640211 -0.928611 0.251369 5 8 0 -1.540642 -0.106569 -0.000292 6 1 0 -0.569055 0.016336 0.001078 7 1 0 -1.915457 0.779974 -0.003686 --------------------------------------------------------------------- Rotational constants (GHZ): 146.3598012 6.4275172 6.3680813 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9177693945 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. Nuclear repulsion after empirical dispersion term = 38.9146397283 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.04D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999864 -0.016512 -0.000013 0.000533 Ang= -1.89 deg. 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 canonical form, NReq=21000565. 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) = -133.057289213 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0037 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 0.001114725 0.000004984 -0.000687676 2 1 0.000377910 -0.000544787 0.000030631 3 1 -0.001528939 0.000588154 0.000976232 4 1 0.000082631 0.000029075 -0.000060918 5 8 0.000477417 0.000161022 0.000637288 6 1 -0.000139982 0.000401012 -0.000659502 7 1 -0.000383762 -0.000639460 -0.000236056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528939 RMS 0.000605189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001737644 RMS 0.000538624 Search for a local minimum. Step number 19 out of a maximum of 29 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 14 16 15 17 18 19 DE= -2.22D-05 DEPred=-1.64D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.6257D+00 3.4463D-01 Trust test= 1.35D+00 RLast= 1.15D-01 DXMaxT set to 9.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37753 R2 0.01455 0.62650 R3 0.00334 0.02664 0.38038 R4 0.00261 -0.04821 0.00383 0.12271 R5 -0.00107 0.03442 -0.00410 -0.02593 0.03348 R6 0.00784 0.05887 0.02297 0.05514 0.00220 R7 0.01435 0.09095 0.01263 0.02082 -0.01700 A1 0.00077 0.11365 0.00275 0.01347 -0.00086 A2 0.00558 0.00258 0.00628 -0.03032 0.01096 A3 -0.00681 -0.07461 -0.00797 -0.01765 0.01503 A4 -0.00053 0.09066 0.00477 0.03193 -0.00209 A5 -0.00135 0.03129 -0.00016 -0.02263 0.03211 A6 0.00101 0.00751 0.00060 0.01454 -0.00044 A7 0.00649 -0.01441 0.00399 -0.05410 -0.01191 A8 -0.00399 -0.15330 -0.01113 -0.00039 -0.01395 D1 0.00427 0.00396 0.01243 0.00133 -0.00598 D2 -0.00077 0.01195 -0.01050 -0.00458 0.00737 D3 0.00351 0.00681 0.00173 -0.00351 0.00127 D4 -0.00284 0.00430 -0.00008 -0.00090 0.00049 R6 R7 A1 A2 A3 R6 0.60562 R7 0.04081 0.58806 A1 0.05651 0.04992 0.18177 A2 -0.04297 -0.02228 0.02190 0.11783 A3 -0.03167 -0.03631 -0.00397 0.00723 0.09512 A4 0.02332 0.02745 0.00016 0.01985 0.00847 A5 0.01172 0.02153 0.01076 -0.00016 0.00237 A6 0.02763 0.02864 0.00845 -0.00804 -0.00231 A7 -0.04587 0.01656 0.00010 0.01779 0.02496 A8 0.01149 -0.01630 -0.03727 0.00693 0.00421 D1 -0.00941 0.02975 0.01098 -0.02269 -0.00847 D2 0.00688 -0.01664 -0.00864 0.02500 0.00041 D3 -0.00234 0.01244 0.00000 0.00244 -0.00732 D4 0.00442 -0.01320 -0.00089 -0.00164 0.00294 A4 A5 A6 A7 A8 A4 0.14184 A5 0.01029 0.07204 A6 0.00467 0.00398 0.16986 A7 -0.02737 -0.02427 0.00162 0.07483 A8 -0.02697 -0.01816 0.00115 0.00703 0.08453 D1 0.01408 0.00830 0.00228 -0.00219 -0.00271 D2 -0.01547 -0.00233 -0.00159 0.00125 -0.00457 D3 -0.00228 0.00423 0.00073 0.00047 -0.00505 D4 0.00459 -0.00535 -0.00277 -0.00360 0.00237 D1 D2 D3 D4 D1 0.01842 D2 -0.01646 0.01824 D3 0.00187 0.00144 0.00325 D4 -0.00005 -0.00127 -0.00131 0.00545 ITU= 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00240 0.00381 0.00813 0.05451 Eigenvalues --- 0.08857 0.11009 0.15028 0.16685 0.18375 Eigenvalues --- 0.37500 0.37853 0.53985 0.58587 0.82016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-1.90553710D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59596 -0.51346 -0.08250 Iteration 1 RMS(Cart)= 0.01814879 RMS(Int)= 0.00235375 Iteration 2 RMS(Cart)= 0.00038136 RMS(Int)= 0.00017553 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00017553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91842 0.00003 0.00002 0.00016 0.00017 1.91859 R2 1.92254 -0.00174 0.00056 -0.00164 -0.00084 1.92169 R3 1.91935 -0.00007 0.00020 0.00006 0.00025 1.91960 R4 3.66564 0.00010 -0.01363 0.00343 -0.01009 3.65555 R5 4.77433 -0.00008 -0.01165 0.00797 -0.00386 4.77047 R6 1.85067 -0.00062 0.00091 -0.00081 0.00009 1.85076 R7 1.81891 -0.00078 0.00099 -0.00117 -0.00018 1.81873 A1 1.88184 -0.00079 0.00127 -0.00244 -0.00122 1.88062 A2 1.87417 -0.00015 -0.00135 -0.00020 -0.00147 1.87271 A3 2.00289 0.00064 0.01069 0.00460 0.01530 2.01819 A4 1.87503 -0.00031 0.00052 -0.00203 -0.00152 1.87351 A5 1.83845 -0.00027 -0.01248 -0.00503 -0.01747 1.82098 A6 1.84496 -0.00010 0.00108 -0.00047 0.00061 1.84557 A7 3.01634 0.00016 -0.02033 -0.00036 -0.02047 2.99587 A8 2.76844 0.00047 0.00072 0.00165 0.00298 2.77143 D1 -2.33934 0.00003 0.04894 0.00457 0.05362 -2.28572 D2 -0.28198 0.00002 0.04501 0.00352 0.04845 -0.23353 D3 -3.11756 0.00008 -0.01714 0.00930 -0.00772 -3.12528 D4 -1.67073 -0.00006 -0.03141 0.00698 -0.02455 -1.69528 Item Value Threshold Converged? Maximum Force 0.001738 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.040647 0.001800 NO RMS Displacement 0.018074 0.001200 NO Predicted change in Energy=-9.638632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.230436 -0.233969 0.133880 2 1 0 0.286375 -0.205889 1.147225 3 1 0 1.090337 -0.651825 -0.212654 4 1 0 -0.530565 -0.861334 -0.109351 5 8 0 -0.563567 2.205810 -1.232570 6 1 0 -0.232548 1.436208 -0.725302 7 1 0 -0.035217 2.956289 -0.942920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015276 0.000000 3 H 1.016917 1.641488 0.000000 4 H 1.015810 1.635842 1.637647 0.000000 5 O 2.906914 3.493153 3.455677 3.266510 0.000000 6 H 1.934435 2.544036 2.524423 2.397271 0.979379 7 H 3.377546 3.804142 3.849500 3.938839 0.962429 6 7 6 H 0.000000 7 H 1.548207 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.367872 0.019461 -0.000876 2 1 0 1.811072 0.607625 0.697997 3 1 0 1.780985 0.244285 -0.902491 4 1 0 1.614131 -0.942412 0.213662 5 8 0 -1.536319 -0.106324 -0.000121 6 1 0 -0.566531 0.030396 0.000910 7 1 0 -1.924205 0.774474 -0.002981 --------------------------------------------------------------------- Rotational constants (GHZ): 147.1137621 6.4530623 6.3943180 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9579363216 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. Nuclear repulsion after empirical dispersion term = 38.9548029126 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.04D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999877 -0.015684 -0.000033 0.000499 Ang= -1.80 deg. 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 canonical form, NReq=21000565. 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) = -133.057302492 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0037 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 0.000825220 -0.000229269 -0.000428973 2 1 0.000353700 -0.000358121 -0.000010843 3 1 -0.001124158 0.000473270 0.000788887 4 1 0.000052274 0.000066539 -0.000085485 5 8 0.000505271 0.000229645 0.000546102 6 1 -0.000263422 0.000385863 -0.000625033 7 1 -0.000348886 -0.000567926 -0.000184655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124158 RMS 0.000487420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342493 RMS 0.000422626 Search for a local minimum. Step number 20 out of a maximum of 29 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 14 15 17 18 19 20 DE= -1.33D-05 DEPred=-9.64D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.6257D+00 2.5057D-01 Trust test= 1.38D+00 RLast= 8.35D-02 DXMaxT set to 9.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37754 R2 0.01665 0.50875 R3 0.00336 0.02246 0.38015 R4 0.00210 -0.04765 0.00350 0.12396 R5 -0.00116 0.03175 -0.00425 -0.02521 0.03386 R6 0.00925 0.01981 0.02213 0.05607 0.00111 R7 0.01615 0.04718 0.01181 0.01999 -0.01876 A1 0.00181 0.06725 0.00134 0.01446 -0.00175 A2 0.00582 -0.01242 0.00589 -0.02797 0.01144 A3 -0.00789 -0.03268 -0.00715 -0.02002 0.01545 A4 -0.00023 0.06689 0.00379 0.03331 -0.00217 A5 -0.00084 0.01236 -0.00052 -0.02299 0.03153 A6 0.00127 0.00211 0.00052 0.01451 -0.00065 A7 0.00646 -0.01759 0.00394 -0.05414 -0.01194 A8 -0.00458 -0.12403 -0.01020 -0.00121 -0.01364 D1 0.00468 0.00120 0.01261 0.00030 -0.00665 D2 -0.00088 0.01403 -0.01048 -0.00447 0.00748 D3 0.00382 0.00752 0.00203 -0.00438 0.00074 D4 -0.00318 0.00500 -0.00036 -0.00014 0.00101 R6 R7 A1 A2 A3 R6 0.58870 R7 0.02233 0.57071 A1 0.03885 0.03004 0.16250 A2 -0.05046 -0.03224 0.01525 0.11661 A3 -0.01347 -0.01604 0.01405 0.01388 0.07559 A4 0.01412 0.01569 -0.00982 0.01763 0.01633 A5 0.00516 0.01576 0.00330 -0.00362 0.01066 A6 0.02517 0.02629 0.00589 -0.00935 0.00041 A7 -0.04643 0.01631 -0.00070 0.01748 0.02636 A8 0.02325 -0.00308 -0.02500 0.01092 -0.00652 D1 -0.01098 0.02959 0.00927 -0.02493 -0.00579 D2 0.00775 -0.01601 -0.00765 0.02557 -0.00060 D3 -0.00277 0.01325 -0.00024 0.00082 -0.00579 D4 0.00542 -0.01338 -0.00007 0.00019 0.00074 A4 A5 A6 A7 A8 A4 0.13692 A5 0.00656 0.06879 A6 0.00320 0.00323 0.16955 A7 -0.02736 -0.02519 0.00159 0.07424 A8 -0.02018 -0.01410 0.00287 0.00711 0.07662 D1 0.01245 0.00830 0.00219 -0.00219 -0.00145 D2 -0.01487 -0.00211 -0.00151 0.00124 -0.00519 D3 -0.00300 0.00456 0.00075 0.00044 -0.00477 D4 0.00551 -0.00536 -0.00271 -0.00350 0.00179 D1 D2 D3 D4 D1 0.01925 D2 -0.01652 0.01823 D3 0.00262 0.00136 0.00386 D4 -0.00069 -0.00122 -0.00184 0.00588 ITU= 1 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00245 0.00361 0.00827 0.04858 Eigenvalues --- 0.08015 0.11087 0.14850 0.16649 0.18404 Eigenvalues --- 0.37503 0.37656 0.52783 0.57344 0.65900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-1.41233729D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09840 -2.00000 0.92440 -0.02279 Iteration 1 RMS(Cart)= 0.01314511 RMS(Int)= 0.00040283 Iteration 2 RMS(Cart)= 0.00014065 RMS(Int)= 0.00006963 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91859 -0.00000 0.00014 0.00009 0.00023 1.91883 R2 1.92169 -0.00134 -0.00097 -0.00084 -0.00190 1.91980 R3 1.91960 -0.00006 0.00012 0.00012 0.00024 1.91985 R4 3.65555 0.00019 0.00783 -0.00216 0.00561 3.66116 R5 4.77047 -0.00003 0.00817 0.00731 0.01556 4.78603 R6 1.85076 -0.00051 -0.00127 -0.00008 -0.00136 1.84940 R7 1.81873 -0.00069 -0.00160 0.00064 -0.00096 1.81776 A1 1.88062 -0.00062 -0.00260 -0.00234 -0.00487 1.87575 A2 1.87271 -0.00002 -0.00029 -0.00110 -0.00144 1.87127 A3 2.01819 0.00043 0.00303 0.01129 0.01434 2.03253 A4 1.87351 -0.00017 -0.00257 -0.00006 -0.00263 1.87088 A5 1.82098 -0.00023 0.00055 -0.01681 -0.01628 1.80469 A6 1.84557 -0.00009 -0.00090 0.00037 -0.00053 1.84504 A7 2.99587 0.00017 0.00579 -0.00984 -0.00422 2.99165 A8 2.77143 0.00036 0.00215 0.00477 0.00678 2.77821 D1 -2.28572 -0.00003 0.00147 0.04291 0.04429 -2.24143 D2 -0.23353 0.00002 0.00276 0.03630 0.03909 -0.19444 D3 -3.12528 0.00002 0.00515 -0.00967 -0.00460 -3.12987 D4 -1.69528 -0.00000 0.01852 -0.00941 0.00918 -1.68609 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.027875 0.001800 NO RMS Displacement 0.013127 0.001200 NO Predicted change in Energy=-5.367228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.234990 -0.231798 0.137316 2 1 0 0.286234 -0.220640 1.151360 3 1 0 1.091897 -0.655351 -0.206762 4 1 0 -0.529395 -0.850252 -0.118342 5 8 0 -0.572994 2.207294 -1.226091 6 1 0 -0.233785 1.440309 -0.721663 7 1 0 -0.031696 2.955727 -0.957511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015399 0.000000 3 H 1.015912 1.637853 0.000000 4 H 1.015938 1.635177 1.635358 0.000000 5 O 2.908760 3.505055 3.464915 3.252322 0.000000 6 H 1.937404 2.556831 2.532656 2.387059 0.978661 7 H 3.380840 3.825928 3.855641 3.929044 0.961920 6 7 6 H 0.000000 7 H 1.546918 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.368716 0.020957 -0.000609 2 1 0 1.825297 0.576388 0.716376 3 1 0 1.790121 0.267099 -0.891624 4 1 0 1.597777 -0.951948 0.181372 5 8 0 -1.537284 -0.105724 0.000009 6 1 0 -0.568644 0.033964 0.000688 7 1 0 -1.927286 0.773583 -0.002621 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7874512 6.4431939 6.3848730 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9540623560 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. Nuclear repulsion after empirical dispersion term = 38.9509317417 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.03D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999912 -0.013267 0.000029 0.000525 Ang= -1.52 deg. 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 canonical form, NReq=21000565. 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) = -133.057314398 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0037 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 0.000296125 -0.000330702 0.000004343 2 1 0.000065745 -0.000053756 0.000030585 3 1 -0.000269226 0.000239145 0.000154484 4 1 -0.000051388 0.000087784 -0.000037725 5 8 0.000102297 0.000148545 0.000143340 6 1 -0.000059340 0.000055304 -0.000252931 7 1 -0.000084213 -0.000146321 -0.000042096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330702 RMS 0.000158029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320220 RMS 0.000111109 Search for a local minimum. Step number 21 out of a maximum of 29 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 14 15 17 18 19 20 21 DE= -1.19D-05 DEPred=-5.37D-06 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.6257D+00 1.9996D-01 Trust test= 2.22D+00 RLast= 6.67D-02 DXMaxT set to 9.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37760 R2 0.01659 0.41422 R3 0.00333 0.01753 0.37988 R4 0.00235 -0.02447 0.00440 0.12323 R5 -0.00110 0.03066 -0.00419 -0.02560 0.03351 R6 0.00936 -0.00731 0.02052 0.06562 0.00085 R7 0.01597 -0.00196 0.00918 0.03062 -0.01811 A1 0.00204 0.03776 -0.00033 0.02576 -0.00260 A2 0.00608 -0.00707 0.00612 -0.02586 0.01064 A3 -0.00815 -0.01051 -0.00618 -0.02879 0.01665 A4 -0.00015 0.06423 0.00326 0.03782 -0.00247 A5 -0.00086 -0.01320 -0.00147 -0.01942 0.03130 A6 0.00125 -0.00417 0.00019 0.01572 -0.00055 A7 0.00638 -0.01888 0.00401 -0.05552 -0.01167 A8 -0.00465 -0.10283 -0.00908 -0.00743 -0.01317 D1 0.00449 -0.01142 0.01205 0.00102 -0.00604 D2 -0.00086 0.01713 -0.01032 -0.00490 0.00740 D3 0.00365 -0.00071 0.00172 -0.00468 0.00136 D4 -0.00303 0.01430 -0.00001 -0.00009 0.00046 R6 R7 A1 A2 A3 R6 0.58237 R7 0.00694 0.54474 A1 0.03226 0.01352 0.15614 A2 -0.04686 -0.02963 0.01922 0.11786 A3 -0.00827 -0.00452 0.01925 0.01197 0.06967 A4 0.01607 0.01314 -0.00738 0.02094 0.01383 A5 -0.00441 0.00362 -0.00721 -0.00487 0.01938 A6 0.02320 0.02309 0.00366 -0.00911 0.00203 A7 -0.04834 0.01560 -0.00255 0.01628 0.02779 A8 0.02883 0.00791 -0.01913 0.00932 -0.01112 D1 -0.01664 0.02261 0.00333 -0.02554 -0.00178 D2 0.00888 -0.01446 -0.00642 0.02556 -0.00140 D3 -0.00721 0.00841 -0.00482 -0.00009 -0.00260 D4 0.01018 -0.00812 0.00490 0.00114 -0.00288 A4 A5 A6 A7 A8 A4 0.14015 A5 0.00349 0.06357 A6 0.00283 0.00168 0.16916 A7 -0.02910 -0.02420 0.00151 0.07501 A8 -0.02033 -0.00776 0.00431 0.00777 0.07195 D1 0.00983 0.00667 0.00136 -0.00152 0.00181 D2 -0.01449 -0.00154 -0.00132 0.00116 -0.00592 D3 -0.00545 0.00398 0.00019 0.00115 -0.00247 D4 0.00796 -0.00445 -0.00210 -0.00421 -0.00077 D1 D2 D3 D4 D1 0.01827 D2 -0.01620 0.01816 D3 0.00223 0.00155 0.00388 D4 -0.00023 -0.00144 -0.00182 0.00579 ITU= 1 1 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 1 1 0 1 Eigenvalues --- 0.00027 0.00230 0.00396 0.00703 0.04162 Eigenvalues --- 0.07435 0.11394 0.15334 0.16514 0.18337 Eigenvalues --- 0.37290 0.37516 0.47030 0.54863 0.60797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-3.20498750D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84130 -2.00000 1.63235 -0.12637 -0.34728 Iteration 1 RMS(Cart)= 0.00687028 RMS(Int)= 0.00060077 Iteration 2 RMS(Cart)= 0.00007364 RMS(Int)= 0.00056878 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00056878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91883 0.00003 -0.00003 0.00035 0.00031 1.91914 R2 1.91980 -0.00032 0.00138 -0.00191 -0.00000 1.91979 R3 1.91985 -0.00001 0.00034 -0.00016 0.00018 1.92002 R4 3.66116 0.00020 0.00232 0.00221 0.00466 3.66582 R5 4.78603 -0.00008 -0.00166 0.00373 0.00176 4.78778 R6 1.84940 -0.00006 -0.00053 -0.00003 -0.00056 1.84884 R7 1.81776 -0.00017 0.00038 -0.00070 -0.00033 1.81744 A1 1.87575 -0.00006 -0.00042 -0.00066 -0.00072 1.87503 A2 1.87127 0.00004 -0.00198 0.00143 -0.00047 1.87080 A3 2.03253 0.00011 0.00743 0.00134 0.00904 2.04157 A4 1.87088 0.00008 -0.00023 0.00047 0.00010 1.87098 A5 1.80469 -0.00014 -0.00174 -0.00506 -0.00683 1.79787 A6 1.84504 -0.00003 -0.00016 -0.00026 -0.00042 1.84461 A7 2.99165 0.00005 -0.00070 -0.00015 -0.00107 2.99058 A8 2.77821 0.00005 0.00274 0.00297 0.00803 2.78624 D1 -2.24143 -0.00001 0.04573 0.01585 0.06140 -2.18004 D2 -0.19444 -0.00000 0.04617 0.01487 0.06086 -0.13358 D3 -3.12987 -0.00002 -0.03202 -0.00565 -0.03768 3.11563 D4 -1.68609 0.00003 0.00733 0.00528 0.01263 -1.67346 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.015560 0.001800 NO RMS Displacement 0.006835 0.001200 NO Predicted change in Energy=-1.062783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.236242 -0.231310 0.140020 2 1 0 0.285524 -0.228874 1.154386 3 1 0 1.093089 -0.653988 -0.205279 4 1 0 -0.528917 -0.846313 -0.121945 5 8 0 -0.578673 2.208960 -1.221555 6 1 0 -0.233453 1.441779 -0.722099 7 1 0 -0.028563 2.955036 -0.965220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015565 0.000000 3 H 1.015911 1.637551 0.000000 4 H 1.016033 1.635104 1.635493 0.000000 5 O 2.910823 3.512116 3.467575 3.247508 0.000000 6 H 1.939869 2.565465 2.533586 2.383873 0.978365 7 H 3.382969 3.837794 3.854954 3.925776 0.961747 6 7 6 H 0.000000 7 H 1.546296 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.369792 0.021554 -0.000035 2 1 0 1.833194 0.556575 0.728240 3 1 0 1.791336 0.284848 -0.886067 4 1 0 1.591556 -0.957125 0.159127 5 8 0 -1.538258 -0.105461 0.000240 6 1 0 -0.570028 0.034975 -0.002561 7 1 0 -1.928540 0.773537 -0.000419 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9392751 6.4342620 6.3763324 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9428681091 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. Nuclear repulsion after empirical dispersion term = 38.9397394055 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.03D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999957 -0.009270 -0.000077 0.000227 Ang= -1.06 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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) = -133.057315977 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0037 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 0.000296894 -0.000390783 0.000036711 2 1 0.000023736 0.000070306 -0.000105671 3 1 -0.000279116 0.000175372 0.000123521 4 1 0.000020158 0.000088084 -0.000035178 5 8 0.000025755 0.000087774 -0.000053359 6 1 -0.000093078 -0.000037942 0.000036085 7 1 0.000005650 0.000007189 -0.000002108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390783 RMS 0.000140561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319623 RMS 0.000093518 Search for a local minimum. Step number 22 out of a maximum of 29 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 13 14 15 17 18 19 20 21 22 DE= -1.58D-06 DEPred=-1.06D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 1.6257D+00 2.8890D-01 Trust test= 1.49D+00 RLast= 9.63D-02 DXMaxT set to 9.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38124 R2 0.01718 0.37271 R3 0.00494 0.01407 0.38031 R4 0.00139 -0.00886 0.00517 0.11274 R5 -0.00026 0.02068 -0.00451 -0.02034 0.02980 R6 0.00235 -0.00009 0.01746 0.06341 0.00188 R7 0.00936 -0.00870 0.00529 0.03369 -0.01911 A1 -0.00279 0.03627 -0.00289 0.02438 -0.00261 A2 0.00367 0.00078 0.00554 -0.02869 0.01132 A3 -0.00261 -0.00439 -0.00313 -0.03353 0.02104 A4 -0.00120 0.06926 0.00285 0.03299 -0.00053 A5 -0.00029 -0.02757 -0.00209 -0.01147 0.02705 A6 0.00020 -0.00475 -0.00040 0.01639 -0.00082 A7 0.00637 -0.01713 0.00431 -0.05617 -0.01065 A8 -0.00742 -0.07672 -0.00803 -0.01686 -0.00588 D1 0.00452 -0.01156 0.01206 0.00166 -0.00530 D2 0.00023 0.01519 -0.01000 -0.00392 0.00652 D3 0.00389 -0.00132 0.00181 -0.00330 0.00145 D4 -0.00328 0.01556 -0.00007 -0.00198 0.00070 R6 R7 A1 A2 A3 R6 0.59899 R7 0.02189 0.55489 A1 0.04255 0.02186 0.16110 A2 -0.04065 -0.02204 0.02340 0.11890 A3 -0.02418 -0.01768 0.00977 0.00643 0.07736 A4 0.01898 0.01637 -0.00714 0.02167 0.00915 A5 -0.00472 0.00043 -0.00730 -0.00385 0.02464 A6 0.02590 0.02507 0.00534 -0.00786 -0.00008 A7 -0.05104 0.01397 -0.00325 0.01530 0.02819 A8 0.02710 0.01341 -0.01573 0.00666 -0.01984 D1 -0.01813 0.02063 0.00303 -0.02535 -0.00220 D2 0.00798 -0.01584 -0.00734 0.02523 0.00096 D3 -0.00832 0.00667 -0.00480 0.00008 -0.00221 D4 0.01102 -0.00649 0.00470 0.00087 -0.00352 A4 A5 A6 A7 A8 A4 0.13907 A5 0.00553 0.05856 A6 0.00365 0.00096 0.16951 A7 -0.03042 -0.02246 0.00117 0.07557 A8 -0.02340 0.00156 0.00498 0.00641 0.05496 D1 0.00976 0.00694 0.00103 -0.00167 0.00066 D2 -0.01400 -0.00269 -0.00156 0.00127 -0.00484 D3 -0.00497 0.00352 -0.00014 0.00104 -0.00294 D4 0.00719 -0.00356 -0.00176 -0.00415 -0.00080 D1 D2 D3 D4 D1 0.01743 D2 -0.01593 0.01820 D3 0.00157 0.00170 0.00325 D4 0.00039 -0.00149 -0.00117 0.00508 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00210 0.00314 0.00642 0.04761 Eigenvalues --- 0.06756 0.11658 0.15066 0.16262 0.17490 Eigenvalues --- 0.37502 0.37533 0.42699 0.54987 0.63377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-1.68529089D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.62266 0.52437 0.21291 -0.77083 0.41089 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00316797 RMS(Int)= 0.00018227 Iteration 2 RMS(Cart)= 0.00012588 RMS(Int)= 0.00013173 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91914 -0.00010 -0.00004 -0.00011 -0.00015 1.91899 R2 1.91979 -0.00032 -0.00066 -0.00018 -0.00101 1.91879 R3 1.92002 -0.00006 -0.00002 -0.00011 -0.00013 1.91989 R4 3.66582 0.00010 0.00418 -0.00025 0.00385 3.66967 R5 4.78778 -0.00003 0.00626 -0.00100 0.00538 4.79317 R6 1.84884 0.00009 -0.00058 0.00038 -0.00020 1.84864 R7 1.81744 0.00001 -0.00073 0.00059 -0.00014 1.81730 A1 1.87503 0.00000 -0.00151 0.00081 -0.00066 1.87436 A2 1.87080 0.00008 0.00009 0.00033 0.00036 1.87116 A3 2.04157 -0.00008 -0.00224 -0.00064 -0.00289 2.03868 A4 1.87098 0.00002 -0.00137 0.00136 -0.00002 1.87096 A5 1.79787 -0.00009 0.00283 -0.00122 0.00158 1.79945 A6 1.84461 0.00000 -0.00042 0.00016 -0.00025 1.84436 A7 2.99058 0.00005 0.00548 0.00016 0.00541 2.99599 A8 2.78624 0.00007 -0.00147 -0.00007 -0.00199 2.78425 D1 -2.18004 -0.00001 -0.02470 0.00032 -0.02444 -2.20448 D2 -0.13358 -0.00002 -0.02402 -0.00044 -0.02442 -0.15800 D3 3.11563 -0.00001 0.01784 0.00003 0.01778 3.13341 D4 -1.67346 0.00002 0.00862 0.00082 0.00954 -1.66393 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.006467 0.001800 NO RMS Displacement 0.003287 0.001200 NO Predicted change in Energy=-7.727799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.236109 -0.232181 0.139240 2 1 0 0.286379 -0.226275 1.153462 3 1 0 1.092909 -0.654813 -0.204666 4 1 0 -0.528312 -0.849034 -0.120246 5 8 0 -0.577393 2.210704 -1.223724 6 1 0 -0.236728 1.441828 -0.723960 7 1 0 -0.027714 2.955061 -0.961798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015485 0.000000 3 H 1.015379 1.636658 0.000000 4 H 1.015963 1.635201 1.634994 0.000000 5 O 2.913271 3.512263 3.469810 3.253010 0.000000 6 H 1.941906 2.565332 2.536436 2.386952 0.978257 7 H 3.382366 3.833260 3.854897 3.928097 0.961675 6 7 6 H 0.000000 7 H 1.546004 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.370794 0.021275 -0.000302 2 1 0 1.831372 0.563009 0.724681 3 1 0 1.792542 0.280253 -0.886899 4 1 0 1.595902 -0.955462 0.165502 5 8 0 -1.539722 -0.105404 0.000154 6 1 0 -0.571085 0.031450 -0.000971 7 1 0 -1.926510 0.775057 -0.001432 --------------------------------------------------------------------- Rotational constants (GHZ): 147.8683233 6.4250229 6.3668639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9326202634 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. Nuclear repulsion after empirical dispersion term = 38.9294931533 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.03D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002701 0.000036 -0.000040 Ang= 0.31 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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) = -133.057316665 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0037 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 -0.000016612 -0.000160830 0.000165766 2 1 -0.000048542 0.000059804 -0.000020849 3 1 0.000100861 0.000028798 -0.000105187 4 1 -0.000029180 0.000056697 -0.000014321 5 8 -0.000077532 0.000035088 -0.000062817 6 1 0.000021965 -0.000084950 0.000019627 7 1 0.000049041 0.000065394 0.000017781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165766 RMS 0.000073224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129186 RMS 0.000063175 Search for a local minimum. Step number 23 out of a maximum of 29 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 13 14 15 17 18 19 20 21 22 23 DE= -6.88D-07 DEPred=-7.73D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 4.11D-02 DXMaxT set to 9.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38225 R2 0.02394 0.47457 R3 0.00533 0.02125 0.38062 R4 0.00290 -0.01324 0.00577 0.10543 R5 0.00066 0.02870 -0.00426 -0.01845 0.02851 R6 0.00113 -0.00004 0.01861 0.05861 0.00630 R7 0.00661 -0.00256 0.00595 0.03161 -0.01570 A1 -0.00080 0.06450 0.00018 0.01639 0.00338 A2 0.00484 -0.00161 0.00626 -0.03206 0.01319 A3 -0.00329 -0.00189 -0.00388 -0.03154 0.01791 A4 0.00025 0.08381 0.00451 0.02770 0.00174 A5 0.00054 -0.01808 -0.00180 -0.00897 0.02739 A6 -0.00044 -0.00643 -0.00048 0.01660 -0.00049 A7 0.00556 -0.03233 0.00314 -0.05588 -0.01124 A8 -0.01194 -0.13031 -0.01120 -0.01574 -0.00455 D1 0.00334 -0.01456 0.01158 0.00278 -0.00559 D2 0.00108 0.02289 -0.00953 -0.00345 0.00609 D3 0.00286 -0.00348 0.00135 -0.00165 0.00053 D4 -0.00224 0.01868 0.00045 -0.00402 0.00150 R6 R7 A1 A2 A3 R6 0.58688 R7 0.01557 0.55389 A1 0.03315 0.01910 0.15993 A2 -0.04719 -0.02677 0.01708 0.11625 A3 -0.01408 -0.00908 0.01726 0.00937 0.07267 A4 0.01619 0.01762 -0.00719 0.01830 0.01194 A5 -0.00365 -0.00027 -0.00252 -0.00196 0.02278 A6 0.02471 0.02440 0.00429 -0.00842 0.00129 A7 -0.05164 0.01135 -0.00809 0.01622 0.02750 A8 0.01303 -0.00276 -0.03933 0.00448 -0.01276 D1 -0.01749 0.02103 0.00308 -0.02510 -0.00172 D2 0.01005 -0.01382 -0.00353 0.02586 -0.00046 D3 -0.00639 0.00822 -0.00338 0.00071 -0.00254 D4 0.00971 -0.00709 0.00373 0.00009 -0.00327 A4 A5 A6 A7 A8 A4 0.13853 A5 0.00825 0.05907 A6 0.00364 0.00053 0.16937 A7 -0.03279 -0.02374 0.00124 0.07748 A8 -0.03228 -0.00274 0.00356 0.01349 0.06555 D1 0.01038 0.00573 0.00107 -0.00166 0.00076 D2 -0.01263 -0.00200 -0.00143 0.00056 -0.00570 D3 -0.00404 0.00232 0.00004 0.00128 -0.00129 D4 0.00631 -0.00231 -0.00180 -0.00457 -0.00230 D1 D2 D3 D4 D1 0.01742 D2 -0.01605 0.01818 D3 0.00166 0.00122 0.00316 D4 0.00048 -0.00107 -0.00095 0.00473 ITU= 0 1 1 1 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 1 1 Eigenvalues --- 0.00028 0.00171 0.00333 0.00726 0.04198 Eigenvalues --- 0.06970 0.11162 0.13880 0.16339 0.17407 Eigenvalues --- 0.37526 0.38014 0.54782 0.55674 0.61851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-4.07122640D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.95639 -0.37430 -0.99335 0.57586 -0.11719 RFO-DIIS coefs: -0.04742 0.00000 Iteration 1 RMS(Cart)= 0.00111963 RMS(Int)= 0.00005590 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00005424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91899 -0.00002 -0.00003 -0.00015 -0.00018 1.91881 R2 1.91879 0.00013 -0.00031 0.00035 0.00010 1.91889 R3 1.91989 -0.00001 -0.00007 -0.00006 -0.00014 1.91975 R4 3.66967 0.00007 0.00142 0.00002 0.00146 3.67113 R5 4.79317 -0.00004 -0.00156 0.00001 -0.00159 4.79158 R6 1.84864 0.00011 0.00012 0.00006 0.00019 1.84883 R7 1.81730 0.00008 0.00012 0.00005 0.00017 1.81747 A1 1.87436 0.00013 0.00082 0.00029 0.00111 1.87547 A2 1.87116 0.00004 0.00035 0.00027 0.00064 1.87180 A3 2.03868 -0.00003 -0.00014 -0.00011 -0.00025 2.03843 A4 1.87096 0.00008 0.00091 -0.00011 0.00081 1.87177 A5 1.79945 -0.00005 0.00032 -0.00014 0.00019 1.79964 A6 1.84436 0.00001 -0.00009 0.00001 -0.00008 1.84428 A7 2.99599 -0.00001 0.00141 0.00002 0.00152 2.99751 A8 2.78425 -0.00005 0.00053 -0.00012 0.00060 2.78485 D1 -2.20448 0.00000 0.00613 -0.00007 0.00608 -2.19840 D2 -0.15800 -0.00000 0.00677 0.00011 0.00687 -0.15112 D3 3.13341 -0.00001 -0.00513 0.00004 -0.00505 3.12836 D4 -1.66393 0.00002 0.00625 0.00002 0.00623 -1.65770 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002504 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.431230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.235759 -0.232731 0.139611 2 1 0 0.286190 -0.226072 1.153726 3 1 0 1.093160 -0.653488 -0.205257 4 1 0 -0.528214 -0.850003 -0.119914 5 8 0 -0.577657 2.211292 -1.223537 6 1 0 -0.237384 1.441530 -0.724675 7 1 0 -0.026604 2.954761 -0.961647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015390 0.000000 3 H 1.015434 1.637291 0.000000 4 H 1.015890 1.635452 1.635468 0.000000 5 O 2.914288 3.512600 3.469221 3.254529 0.000000 6 H 1.942681 2.565817 2.535595 2.387770 0.978357 7 H 3.382560 3.832798 3.852981 3.928913 0.961765 6 7 6 H 0.000000 7 H 1.546108 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.371348 0.021171 -0.000181 2 1 0 1.831214 0.562162 0.725676 3 1 0 1.791145 0.282544 -0.887063 4 1 0 1.597047 -0.955701 0.163571 5 8 0 -1.540190 -0.105403 0.000178 6 1 0 -0.571310 0.030439 -0.001348 7 1 0 -1.926011 0.775581 -0.000993 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7557542 6.4216106 6.3634820 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9270030345 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. Nuclear repulsion after empirical dispersion term = 38.9238763113 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.03D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000803 -0.000028 -0.000015 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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) = -133.057316990 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0037 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 0.000019039 -0.000030056 0.000014630 2 1 -0.000008599 0.000012402 0.000007079 3 1 0.000013964 0.000007992 -0.000014766 4 1 -0.000015516 0.000007514 -0.000007022 5 8 0.000009059 0.000009060 -0.000004922 6 1 -0.000018270 -0.000000277 0.000007772 7 1 0.000000324 -0.000006635 -0.000002770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030056 RMS 0.000012374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022603 RMS 0.000009969 Search for a local minimum. Step number 24 out of a maximum of 29 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 13 14 15 17 18 19 20 21 22 23 24 DE= -3.24D-07 DEPred=-1.43D-07 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.26D-02 DXMaxT set to 9.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38006 R2 0.02853 0.46311 R3 0.00472 0.02445 0.38101 R4 0.00590 -0.02464 0.00591 0.10112 R5 -0.00136 0.03249 -0.00465 -0.01547 0.02658 R6 0.00891 -0.01395 0.02048 0.04741 0.01186 R7 0.01125 -0.00850 0.00798 0.02350 -0.01167 A1 0.00770 0.05175 0.00378 0.00161 0.01075 A2 0.00910 -0.00991 0.00691 -0.03752 0.01586 A3 -0.00589 0.00235 -0.00426 -0.02857 0.01700 A4 0.00577 0.07104 0.00604 0.01892 0.00607 A5 -0.00480 -0.00977 -0.00324 -0.00131 0.02299 A6 -0.00020 -0.00671 -0.00046 0.01632 -0.00040 A7 0.00397 -0.02977 0.00242 -0.05306 -0.01232 A8 -0.01285 -0.11645 -0.01105 -0.01353 -0.00478 D1 0.00288 -0.01272 0.01161 0.00322 -0.00579 D2 0.00120 0.02089 -0.00970 -0.00352 0.00597 D3 0.00289 -0.00158 0.00161 -0.00188 0.00059 D4 -0.00119 0.01606 0.00075 -0.00566 0.00245 R6 R7 A1 A2 A3 R6 0.56842 R7 0.00261 0.54822 A1 0.00948 0.00530 0.13491 A2 -0.05590 -0.03468 0.00470 0.11325 A3 -0.01083 -0.00581 0.02316 0.01037 0.07327 A4 0.00095 0.00708 -0.02550 0.01116 0.01535 A5 0.00984 0.01000 0.01359 0.00375 0.01997 A6 0.02436 0.02434 0.00359 -0.00873 0.00127 A7 -0.04757 0.01398 -0.00423 0.01793 0.02652 A8 0.01863 0.00117 -0.03154 0.00728 -0.01531 D1 -0.01647 0.02227 0.00474 -0.02494 -0.00195 D2 0.00994 -0.01457 -0.00427 0.02621 -0.00048 D3 -0.00615 0.00862 -0.00221 0.00079 -0.00259 D4 0.00652 -0.00925 -0.00006 -0.00141 -0.00240 A4 A5 A6 A7 A8 A4 0.12631 A5 0.01816 0.05006 A6 0.00317 0.00107 0.16943 A7 -0.02976 -0.02572 0.00149 0.07698 A8 -0.02641 -0.00472 0.00370 0.01141 0.05664 D1 0.01119 0.00534 0.00114 -0.00189 0.00019 D2 -0.01290 -0.00237 -0.00148 0.00061 -0.00476 D3 -0.00362 0.00212 -0.00001 0.00092 -0.00163 D4 0.00391 -0.00027 -0.00190 -0.00401 -0.00144 D1 D2 D3 D4 D1 0.01744 D2 -0.01611 0.01821 D3 0.00166 0.00125 0.00328 D4 0.00063 -0.00111 -0.00088 0.00425 ITU= 0 0 1 1 1 1 1 1 -1 1 1 1 1 1 -1 -1 1 1 1 1 Eigenvalues --- 0.00028 0.00168 0.00354 0.00716 0.04324 Eigenvalues --- 0.05440 0.09208 0.13028 0.16385 0.17436 Eigenvalues --- 0.37203 0.37564 0.53048 0.55352 0.58952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.37108058D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.83471 -0.85040 -0.20644 0.36049 -0.13835 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00064515 RMS(Int)= 0.00001979 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00001953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91881 0.00001 -0.00018 0.00019 0.00000 1.91881 R2 1.91889 0.00002 -0.00016 0.00010 -0.00003 1.91886 R3 1.91975 0.00001 -0.00012 0.00012 0.00001 1.91976 R4 3.67113 0.00001 0.00090 -0.00021 0.00071 3.67184 R5 4.79158 -0.00001 0.00035 -0.00025 0.00008 4.79166 R6 1.84883 0.00000 0.00010 -0.00013 -0.00003 1.84880 R7 1.81747 -0.00001 0.00008 -0.00011 -0.00003 1.81745 A1 1.87547 0.00002 0.00042 -0.00014 0.00028 1.87574 A2 1.87180 0.00001 0.00043 -0.00028 0.00017 1.87197 A3 2.03843 -0.00001 -0.00018 0.00016 -0.00002 2.03841 A4 1.87177 0.00002 0.00029 -0.00009 0.00020 1.87197 A5 1.79964 -0.00002 -0.00060 0.00043 -0.00016 1.79947 A6 1.84428 -0.00000 -0.00004 -0.00003 -0.00007 1.84421 A7 2.99751 -0.00000 0.00084 -0.00017 0.00070 2.99821 A8 2.78485 -0.00001 -0.00031 -0.00003 -0.00028 2.78457 D1 -2.19840 0.00000 -0.00205 0.00008 -0.00196 -2.20036 D2 -0.15112 -0.00000 -0.00199 0.00012 -0.00188 -0.15300 D3 3.12836 0.00000 0.00324 0.00033 0.00358 3.13194 D4 -1.65770 0.00001 0.00351 0.00016 0.00366 -1.65404 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-1.831663D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0154 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0154 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0159 -DE/DX = 0.0 ! ! R4 R(1,6) 1.9427 -DE/DX = 0.0 ! ! R5 R(3,6) 2.5356 -DE/DX = 0.0 ! ! R6 R(5,6) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 0.9618 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4565 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.2463 -DE/DX = 0.0 ! ! A3 A(2,1,6) 116.7937 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2445 -DE/DX = 0.0 ! ! A5 A(4,1,6) 103.1117 -DE/DX = 0.0 ! ! A6 A(6,5,7) 105.6694 -DE/DX = 0.0 ! ! A7 A(1,6,5) 171.7446 -DE/DX = 0.0 ! ! A8 A(3,6,5) 159.5603 -DE/DX = 0.0 ! ! D1 D(2,1,6,5) -125.9591 -DE/DX = 0.0 ! ! D2 D(4,1,6,5) -8.6587 -DE/DX = 0.0 ! ! D3 D(7,5,6,1) 179.2417 -DE/DX = 0.0 ! ! D4 D(7,5,6,3) -94.9793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.235759 -0.232731 0.139611 2 1 0 0.286190 -0.226072 1.153726 3 1 0 1.093160 -0.653488 -0.205257 4 1 0 -0.528214 -0.850003 -0.119914 5 8 0 -0.577657 2.211292 -1.223537 6 1 0 -0.237384 1.441530 -0.724675 7 1 0 -0.026604 2.954761 -0.961647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015390 0.000000 3 H 1.015434 1.637291 0.000000 4 H 1.015890 1.635452 1.635468 0.000000 5 O 2.914288 3.512600 3.469221 3.254529 0.000000 6 H 1.942681 2.565817 2.535595 2.387770 0.978357 7 H 3.382560 3.832798 3.852981 3.928913 0.961765 6 7 6 H 0.000000 7 H 1.546108 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.371348 0.021171 -0.000181 2 1 0 1.831214 0.562162 0.725676 3 1 0 1.791145 0.282544 -0.887063 4 1 0 1.597047 -0.955701 0.163571 5 8 0 -1.540190 -0.105403 0.000178 6 1 0 -0.571310 0.030439 -0.001348 7 1 0 -1.926011 0.775581 -0.000993 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7557542 6.4216106 6.3634820 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08861 -14.32262 -0.97633 -0.88421 -0.50337 Alpha occ. eigenvalues -- -0.49427 -0.49174 -0.36387 -0.30175 -0.28341 Alpha virt. eigenvalues -- -0.00713 0.05734 0.07379 0.07513 0.11571 Alpha virt. eigenvalues -- 0.13095 0.13137 0.18185 0.19289 0.20067 Alpha virt. eigenvalues -- 0.21113 0.25698 0.29746 0.46566 0.47246 Alpha virt. eigenvalues -- 0.50872 0.58799 0.59469 0.66904 0.66942 Alpha virt. eigenvalues -- 0.78730 0.84046 0.85520 0.96211 1.00455 Alpha virt. eigenvalues -- 1.03264 1.08709 1.16720 1.19115 1.20063 Alpha virt. eigenvalues -- 1.31532 1.37717 1.38271 1.40596 1.49333 Alpha virt. eigenvalues -- 1.61036 1.63681 1.71308 1.78285 1.98563 Alpha virt. eigenvalues -- 2.06442 2.07349 2.10679 2.19837 2.22137 Alpha virt. eigenvalues -- 2.38983 2.43591 2.46606 2.47481 2.50082 Alpha virt. eigenvalues -- 2.57639 2.58247 2.60833 2.77994 2.90871 Alpha virt. eigenvalues -- 3.06265 4.05100 4.57154 4.57504 4.80171 Alpha virt. eigenvalues -- 4.80867 4.97193 4.98557 5.18477 5.18554 Alpha virt. eigenvalues -- 5.40509 5.90443 6.80711 6.83593 6.92465 Alpha virt. eigenvalues -- 6.97018 7.17526 35.60457 49.90565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.726289 0.358048 0.358015 0.361464 -0.030803 -0.028657 2 H 0.358048 0.453792 -0.027415 -0.026125 -0.000369 0.000541 3 H 0.358015 -0.027415 0.452841 -0.026523 -0.000352 0.000584 4 H 0.361464 -0.026125 -0.026523 0.440080 0.000399 0.000358 5 O -0.030803 -0.000369 -0.000352 0.000399 8.058894 0.311368 6 H -0.028657 0.000541 0.000584 0.000358 0.311368 0.347429 7 H 0.005759 -0.000190 -0.000120 0.000012 0.289786 -0.021453 7 1 N 0.005759 2 H -0.000190 3 H -0.000120 4 H 0.000012 5 O 0.289786 6 H -0.021453 7 H 0.472022 Mulliken charges: 1 1 N -0.750114 2 H 0.241718 3 H 0.242970 4 H 0.250335 5 O -0.628923 6 H 0.389830 7 H 0.254184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.015092 5 O 0.015092 Electronic spatial extent (au): = 203.0628 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4397 Y= 1.5078 Z= -0.0002 Tot= 3.7557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9406 YY= -12.4332 ZZ= -14.1555 XY= -3.5387 XZ= 0.0061 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2358 YY= 0.7433 ZZ= -0.9791 XY= -3.5387 XZ= 0.0061 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2222 YYY= 0.4496 ZZZ= -0.4891 XYY= 0.5258 XXY= 8.0416 XXZ= -0.0017 XZZ= 4.0862 YZZ= 1.0733 YYZ= 0.4836 XYZ= 0.0760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -204.8240 YYYY= -17.9781 ZZZZ= -18.4691 XXXY= -12.6551 XXXZ= 0.0430 YYYX= -5.3540 YYYZ= -0.0822 ZZZX= -0.8983 ZZZY= 0.0294 XXYY= -31.0451 XXZZ= -35.4258 YYZZ= -6.3586 XXYZ= 0.2625 YYXZ= 0.8790 ZZXY= 0.7384 N-N= 3.892387631130D+01 E-N=-3.910126765074D+02 KE= 1.325683454176D+02 B after Tr= -0.080293 -0.222304 0.139276 Rot= 0.998940 -0.045529 -0.002514 0.006367 Ang= -5.28 deg. Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,6,A5,1,D4,0 Variables: B1=1.01538998 B2=1.01543424 B3=1.01589025 B4=2.91428756 B5=0.97835718 B6=0.96176461 A1=107.45645318 A2=107.24633369 A3=118.39330532 A4=5.49251163 A5=105.66944326 D1=115.02498005 D2=-132.50115678 D3=55.21861368 D4=179.24167768 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H5N1O1\ESSELMAN\04-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\H5O N water ammonia dimer\\0,1\N,0.2357591928,-0.2327313597,0.1396113489\H ,0.2861898271,-0.2260716012,1.1537263356\H,1.0931602653,-0.6534879146, -0.2052567697\H,-0.5282143484,-0.8500028525,-0.119913851\O,-0.57765741 44,2.2112923564,-1.2235370185\H,-0.2373836122,1.4415303681,-0.72467532 74\H,-0.0266044007,2.9547609133,-0.9616472649\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-133.057317\RMSD=2.286e-09\RMSF=1.237e-05\Dipole=0.7697 48,-0.8860586,0.8976238\Quadrupole=-0.9386863,2.3334435,-1.3947572,1.6 033752,-0.6205922,0.5129869\PG=C01 [X(H5N1O1)]\\@ The archive entry for this job was punched. LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 10 minutes 34.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 50.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 20:36:51 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=1,124=41,140=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-1704971/391236/Gau-2425752.chk" ------------------------ H5ON water ammonia dimer ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.2357591928,-0.2327313597,0.1396113489 H,0,0.2861898271,-0.2260716012,1.1537263356 H,0,1.0931602653,-0.6534879146,-0.2052567697 H,0,-0.5282143484,-0.8500028525,-0.119913851 O,0,-0.5776574144,2.2112923564,-1.2235370185 H,0,-0.2373836122,1.4415303681,-0.7246753274 H,0,-0.0266044007,2.9547609133,-0.9616472649 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0154 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0154 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0159 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.9427 calculate D2E/DX2 analytically ! ! R5 R(3,6) 2.5356 calculate D2E/DX2 analytically ! ! R6 R(5,6) 0.9784 calculate D2E/DX2 analytically ! ! R7 R(5,7) 0.9618 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4565 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.2463 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 116.7937 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.2445 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 103.1117 calculate D2E/DX2 analytically ! ! A6 A(6,5,7) 105.6694 calculate D2E/DX2 analytically ! ! A7 A(1,6,5) 171.7446 calculate D2E/DX2 analytically ! ! A8 A(3,6,5) 159.5603 calculate D2E/DX2 analytically ! ! D1 D(2,1,6,5) -125.9591 calculate D2E/DX2 analytically ! ! D2 D(4,1,6,5) -8.6587 calculate D2E/DX2 analytically ! ! D3 D(7,5,6,1) 179.2417 calculate D2E/DX2 analytically ! ! D4 D(7,5,6,3) -94.9793 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 0.235759 -0.232731 0.139611 2 1 0 0.286190 -0.226072 1.153726 3 1 0 1.093160 -0.653488 -0.205257 4 1 0 -0.528214 -0.850003 -0.119914 5 8 0 -0.577657 2.211292 -1.223537 6 1 0 -0.237384 1.441530 -0.724675 7 1 0 -0.026604 2.954761 -0.961647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015390 0.000000 3 H 1.015434 1.637291 0.000000 4 H 1.015890 1.635452 1.635468 0.000000 5 O 2.914288 3.512600 3.469221 3.254529 0.000000 6 H 1.942681 2.565817 2.535595 2.387770 0.978357 7 H 3.382560 3.832798 3.852981 3.928913 0.961765 6 7 6 H 0.000000 7 H 1.546108 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] 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 1.371348 0.021171 -0.000181 2 1 0 1.831214 0.562162 0.725676 3 1 0 1.791145 0.282544 -0.887063 4 1 0 1.597047 -0.955701 0.163571 5 8 0 -1.540190 -0.105403 0.000178 6 1 0 -0.571310 0.030439 -0.001348 7 1 0 -1.926011 0.775581 -0.000993 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7557542 6.4216106 6.3634820 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9270030345 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. Nuclear repulsion after empirical dispersion term = 38.9238763113 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.03D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391236/Gau-2425752.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=21000565. 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) = -133.057316990 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 84 NOA= 10 NOB= 10 NVA= 74 NVB= 74 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=20951070. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.08D-15 4.17D-09 XBig12= 1.37D+01 2.27D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.08D-15 4.17D-09 XBig12= 6.81D-01 3.05D-01. 21 vectors produced by pass 2 Test12= 3.08D-15 4.17D-09 XBig12= 1.20D-02 2.45D-02. 21 vectors produced by pass 3 Test12= 3.08D-15 4.17D-09 XBig12= 3.98D-05 1.65D-03. 21 vectors produced by pass 4 Test12= 3.08D-15 4.17D-09 XBig12= 3.03D-08 4.08D-05. 8 vectors produced by pass 5 Test12= 3.08D-15 4.17D-09 XBig12= 1.28D-11 7.48D-07. 3 vectors produced by pass 6 Test12= 3.08D-15 4.17D-09 XBig12= 7.41D-15 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 116 with 24 vectors. Isotropic polarizability for W= 0.000000 20.98 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08861 -14.32262 -0.97633 -0.88421 -0.50337 Alpha occ. eigenvalues -- -0.49427 -0.49174 -0.36387 -0.30175 -0.28341 Alpha virt. eigenvalues -- -0.00713 0.05734 0.07379 0.07513 0.11571 Alpha virt. eigenvalues -- 0.13095 0.13137 0.18185 0.19289 0.20067 Alpha virt. eigenvalues -- 0.21113 0.25698 0.29746 0.46566 0.47246 Alpha virt. eigenvalues -- 0.50872 0.58799 0.59469 0.66904 0.66942 Alpha virt. eigenvalues -- 0.78730 0.84046 0.85520 0.96211 1.00455 Alpha virt. eigenvalues -- 1.03264 1.08709 1.16720 1.19115 1.20063 Alpha virt. eigenvalues -- 1.31532 1.37717 1.38271 1.40596 1.49333 Alpha virt. eigenvalues -- 1.61036 1.63681 1.71308 1.78285 1.98563 Alpha virt. eigenvalues -- 2.06442 2.07349 2.10679 2.19837 2.22137 Alpha virt. eigenvalues -- 2.38983 2.43591 2.46606 2.47481 2.50082 Alpha virt. eigenvalues -- 2.57639 2.58247 2.60833 2.77994 2.90871 Alpha virt. eigenvalues -- 3.06265 4.05100 4.57154 4.57504 4.80171 Alpha virt. eigenvalues -- 4.80867 4.97193 4.98557 5.18477 5.18554 Alpha virt. eigenvalues -- 5.40509 5.90443 6.80711 6.83593 6.92465 Alpha virt. eigenvalues -- 6.97018 7.17526 35.60457 49.90565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.726289 0.358048 0.358015 0.361464 -0.030803 -0.028657 2 H 0.358048 0.453792 -0.027415 -0.026125 -0.000369 0.000541 3 H 0.358015 -0.027415 0.452841 -0.026523 -0.000352 0.000584 4 H 0.361464 -0.026125 -0.026523 0.440080 0.000399 0.000358 5 O -0.030803 -0.000369 -0.000352 0.000399 8.058894 0.311368 6 H -0.028657 0.000541 0.000584 0.000358 0.311368 0.347429 7 H 0.005759 -0.000190 -0.000120 0.000012 0.289786 -0.021453 7 1 N 0.005759 2 H -0.000190 3 H -0.000120 4 H 0.000012 5 O 0.289786 6 H -0.021453 7 H 0.472022 Mulliken charges: 1 1 N -0.750114 2 H 0.241718 3 H 0.242970 4 H 0.250335 5 O -0.628923 6 H 0.389830 7 H 0.254184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.015092 5 O 0.015092 APT charges: 1 1 N -0.494094 2 H 0.160459 3 H 0.161572 4 H 0.169344 5 O -0.694670 6 H 0.449398 7 H 0.247990 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.002719 5 O 0.002719 Electronic spatial extent (au): = 203.0628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4397 Y= 1.5078 Z= -0.0002 Tot= 3.7557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9406 YY= -12.4332 ZZ= -14.1555 XY= -3.5387 XZ= 0.0061 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2358 YY= 0.7433 ZZ= -0.9791 XY= -3.5387 XZ= 0.0061 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2222 YYY= 0.4496 ZZZ= -0.4891 XYY= 0.5258 XXY= 8.0416 XXZ= -0.0017 XZZ= 4.0862 YZZ= 1.0733 YYZ= 0.4836 XYZ= 0.0760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -204.8240 YYYY= -17.9781 ZZZZ= -18.4691 XXXY= -12.6551 XXXZ= 0.0430 YYYX= -5.3540 YYYZ= -0.0822 ZZZX= -0.8983 ZZZY= 0.0294 XXYY= -31.0451 XXZZ= -35.4258 YYZZ= -6.3586 XXYZ= 0.2625 YYXZ= 0.8790 ZZXY= 0.7384 N-N= 3.892387631130D+01 E-N=-3.910126766384D+02 KE= 1.325683454804D+02 Exact polarizability: 26.040 -0.925 18.404 0.006 0.008 18.503 Approx polarizability: 28.075 -0.985 23.549 -0.000 0.007 22.573 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 --- -13.8712 -2.3834 -0.0020 -0.0018 -0.0014 1.5958 Low frequencies --- 17.2412 181.1775 197.3830 Diagonal vibrational polarizability: 43.1014360 17.4710612 9828.1095113 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 -- 15.5675 181.1771 197.3830 Red. masses -- 1.0898 1.5159 1.0639 Frc consts -- 0.0002 0.0293 0.0244 IR Inten -- 88.2077 28.7526 38.3917 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.12 -0.05 0.00 0.00 -0.00 -0.06 2 1 0.16 0.20 -0.22 -0.22 0.25 -0.01 -0.52 0.08 0.20 3 1 -0.19 -0.25 -0.14 -0.06 0.23 -0.00 0.62 -0.09 0.21 4 1 0.03 0.05 0.25 0.75 0.10 -0.00 -0.10 0.02 0.21 5 8 -0.00 -0.00 -0.07 -0.14 0.02 -0.00 -0.00 0.00 0.02 6 1 -0.00 0.00 0.06 -0.09 -0.37 0.01 -0.00 -0.01 -0.33 7 1 0.00 0.00 0.83 0.23 0.18 -0.01 0.00 0.00 0.29 4 5 6 A A A Frequencies -- 212.8953 475.3185 745.2896 Red. masses -- 2.0628 1.0852 1.0484 Frc consts -- 0.0551 0.1445 0.3431 IR Inten -- 31.8411 100.3222 135.7536 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 0.05 -0.00 -0.01 0.06 -0.00 0.00 0.00 -0.05 2 1 0.51 -0.21 0.00 0.22 -0.13 0.00 -0.19 0.02 0.06 3 1 0.37 -0.19 0.00 0.11 -0.12 -0.00 0.23 -0.03 0.05 4 1 -0.34 -0.08 -0.00 -0.39 -0.03 -0.00 -0.04 0.01 0.06 5 8 -0.17 -0.02 0.00 -0.03 -0.02 0.00 -0.00 -0.00 -0.03 6 1 -0.22 0.26 -0.01 0.04 -0.54 -0.00 0.00 0.00 0.95 7 1 -0.44 -0.14 -0.00 0.62 0.27 -0.00 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 1100.2645 1650.4790 1668.6205 Red. masses -- 1.1863 1.0778 1.0652 Frc consts -- 0.8461 1.7298 1.7474 IR Inten -- 163.4820 74.9984 23.6614 Atom AN X Y Z X Y Z X Y Z 1 7 -0.12 0.02 -0.00 -0.01 -0.05 0.01 -0.00 -0.01 -0.07 2 1 0.51 -0.21 -0.16 0.11 0.27 -0.29 0.15 -0.43 0.18 3 1 0.52 -0.15 0.20 0.12 0.36 0.18 -0.17 0.39 -0.01 4 1 0.56 0.12 -0.03 -0.13 -0.06 0.03 0.04 0.14 0.75 5 8 0.00 0.00 -0.00 -0.02 -0.05 0.00 -0.00 -0.00 0.00 6 1 -0.00 0.00 -0.00 -0.09 0.61 0.00 -0.00 0.03 -0.01 7 1 -0.01 -0.01 0.00 0.46 0.20 -0.00 0.02 0.01 -0.00 10 11 12 A A A Frequencies -- 1674.4226 3470.1924 3543.5962 Red. masses -- 1.0612 1.0263 1.0606 Frc consts -- 1.7530 7.2819 7.8470 IR Inten -- 1.1649 2.1836 667.7947 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.00 -0.00 2 1 0.18 0.31 -0.36 -0.22 -0.32 -0.42 -0.01 -0.02 -0.03 3 1 0.16 0.48 0.23 -0.20 -0.16 0.51 -0.01 -0.01 0.04 4 1 -0.24 -0.07 0.08 -0.09 0.57 -0.10 -0.00 0.04 -0.01 5 8 0.02 0.04 -0.00 0.00 0.00 -0.00 -0.06 -0.01 0.00 6 1 0.07 -0.47 0.00 -0.07 -0.01 0.00 0.98 0.11 -0.00 7 1 -0.34 -0.15 0.00 0.00 -0.01 0.00 -0.08 0.13 -0.00 13 14 15 A A A Frequencies -- 3584.6669 3588.3664 3881.2614 Red. masses -- 1.0900 1.0902 1.0687 Frc consts -- 8.2522 8.2705 9.4857 IR Inten -- 11.9241 10.7080 56.7242 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.08 0.02 -0.00 -0.02 -0.08 -0.00 0.00 -0.00 2 1 0.18 0.20 0.30 0.32 0.39 0.50 0.00 0.00 0.00 3 1 0.17 0.10 -0.38 -0.28 -0.19 0.61 0.00 0.00 -0.00 4 1 -0.17 0.77 -0.13 -0.00 0.01 -0.02 -0.00 -0.00 0.00 5 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.05 0.00 6 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 -0.05 0.00 7 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.42 0.89 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 35.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.214355 281.041831 283.609068 X 0.999818 -0.019087 0.000048 Y 0.019087 0.999818 0.000137 Z -0.000051 -0.000136 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.09116 0.30819 0.30540 Rotational constants (GHZ): 147.75575 6.42161 6.36348 Zero-point vibrational energy 155451.7 (Joules/Mol) 37.15386 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.40 260.67 283.99 306.31 683.88 (Kelvin) 1072.31 1583.04 2374.67 2400.77 2409.12 4992.83 5098.44 5157.54 5162.86 5584.27 Zero-point correction= 0.059208 (Hartree/Particle) Thermal correction to Energy= 0.065018 Thermal correction to Enthalpy= 0.065962 Thermal correction to Gibbs Free Energy= 0.031382 Sum of electronic and zero-point Energies= -132.998109 Sum of electronic and thermal Energies= -132.992299 Sum of electronic and thermal Enthalpies= -132.991355 Sum of electronic and thermal Free Energies= -133.025935 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.799 15.933 72.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.592 Rotational 0.889 2.981 21.503 Vibrational 39.022 9.971 14.683 Vibration 1 0.593 1.986 7.132 Vibration 2 0.630 1.865 2.316 Vibration 3 0.637 1.844 2.157 Vibration 4 0.644 1.821 2.019 Vibration 5 0.832 1.305 0.723 Q Log10(Q) Ln(Q) Total Bot 0.367386D-14 -14.434877 -33.237533 Total V=0 0.629637D+13 12.799090 29.470994 Vib (Bot) 0.403506D-25 -25.394150 -58.472192 Vib (Bot) 1 0.133082D+02 1.124121 2.588384 Vib (Bot) 2 0.110814D+01 0.044593 0.102679 Vib (Bot) 3 0.101120D+01 0.004836 0.011136 Vib (Bot) 4 0.931839D+00 -0.030659 -0.070595 Vib (Bot) 5 0.353271D+00 -0.451892 -1.040519 Vib (V=0) 0.691540D+02 1.839817 4.236336 Vib (V=0) 1 0.138176D+02 1.140434 2.625945 Vib (V=0) 2 0.171572D+01 0.234445 0.539830 Vib (V=0) 3 0.162806D+01 0.211671 0.487390 Vib (V=0) 4 0.155751D+01 0.192430 0.443088 Vib (V=0) 5 0.111221D+01 0.046187 0.106349 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.815167D+07 6.911246 15.913733 Rotational 0.111693D+05 4.048026 9.320925 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000019023 -0.000030058 0.000014628 2 1 -0.000008599 0.000012401 0.000007080 3 1 0.000013971 0.000007988 -0.000014768 4 1 -0.000015508 0.000007521 -0.000007020 5 8 0.000009055 0.000009060 -0.000004920 6 1 -0.000018268 -0.000000278 0.000007771 7 1 0.000000327 -0.000006634 -0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030058 RMS 0.000012373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022603 RMS 0.000009969 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 0.45029 R2 0.00300 0.35826 R3 -0.00072 0.00260 0.44915 R4 0.00615 -0.02870 0.00560 0.02190 R5 -0.00590 0.03774 -0.00514 -0.01075 0.01419 R6 -0.00004 -0.00315 -0.00030 0.01697 0.00415 R7 0.00004 -0.00015 -0.00000 -0.00044 0.00019 A1 0.01678 0.06174 -0.00200 0.00981 -0.00651 A2 0.01477 0.00831 0.01439 -0.00155 0.00203 A3 -0.00889 0.01846 -0.00929 -0.00445 0.00706 A4 -0.00171 0.05254 0.01833 0.00731 -0.00481 A5 -0.00987 0.01283 -0.00771 -0.00248 0.00421 A6 0.00035 -0.00112 -0.00034 0.00237 0.00153 A7 0.00171 -0.03482 -0.00541 0.00029 -0.00157 A8 -0.00386 -0.08811 -0.00049 0.00348 -0.00653 D1 -0.00286 -0.01492 -0.00463 0.00365 -0.00528 D2 0.00396 0.01383 0.00299 -0.00230 0.00382 D3 0.00047 -0.01453 -0.00181 0.00134 -0.00188 D4 -0.00044 0.01483 0.00180 -0.00082 0.00137 R6 R7 A1 A2 A3 R6 0.47979 R7 -0.00391 0.53946 A1 0.00131 -0.00002 0.09105 A2 -0.00100 -0.00000 -0.00949 0.05955 A3 0.00548 0.00044 -0.01121 -0.01389 0.02066 A4 0.00026 -0.00037 -0.03067 -0.00995 -0.00258 A5 0.00087 -0.00071 -0.00279 -0.01904 0.00660 A6 0.02280 0.02895 0.00087 -0.00015 0.00288 A7 0.00066 0.00062 0.01238 -0.00085 -0.00035 A8 -0.00041 0.00004 -0.02791 -0.00152 -0.00328 D1 -0.00122 -0.00002 0.01338 -0.02696 0.00108 D2 0.00100 -0.00028 -0.00614 0.02629 -0.00074 D3 -0.00029 -0.00031 0.00331 -0.00084 -0.00091 D4 0.00030 0.00030 -0.00339 0.00065 0.00160 A4 A5 A6 A7 A8 A4 0.10187 A5 -0.00614 0.02161 A6 -0.00133 -0.00294 0.14051 A7 -0.03087 -0.00343 0.00292 0.01357 A8 -0.00601 -0.00218 -0.00008 0.00568 0.02402 D1 0.00445 0.00360 -0.00039 0.00262 0.00192 D2 -0.01342 -0.00161 -0.00109 -0.00097 -0.00318 D3 -0.01031 0.00155 -0.00157 0.00263 0.00252 D4 0.01068 -0.00140 0.00154 -0.00291 -0.00274 D1 D2 D3 D4 D1 0.01554 D2 -0.01474 0.01625 D3 0.00120 0.00076 0.00261 D4 -0.00125 -0.00057 -0.00232 0.00244 ITU= 0 Eigenvalues --- 0.00001 0.00016 0.00221 0.00489 0.01442 Eigenvalues --- 0.01863 0.06486 0.10212 0.13588 0.13922 Eigenvalues --- 0.41157 0.45158 0.45336 0.48216 0.54164 Angle between quadratic step and forces= 86.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03282595 RMS(Int)= 0.00228614 Iteration 2 RMS(Cart)= 0.00200963 RMS(Int)= 0.00016341 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00016334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91881 0.00001 0.00000 0.00002 0.00002 1.91883 R2 1.91889 0.00002 0.00000 -0.00004 -0.00010 1.91879 R3 1.91975 0.00001 0.00000 0.00002 0.00002 1.91977 R4 3.67113 0.00001 0.00000 0.00017 0.00015 3.67129 R5 4.79158 -0.00001 0.00000 0.02335 0.02339 4.81497 R6 1.84883 0.00000 0.00000 -0.00000 -0.00000 1.84883 R7 1.81747 -0.00001 0.00000 -0.00001 -0.00001 1.81746 A1 1.87547 0.00002 0.00000 0.00036 0.00043 1.87590 A2 1.87180 0.00001 0.00000 0.00008 0.00001 1.87181 A3 2.03843 -0.00001 0.00000 -0.01491 -0.01489 2.02354 A4 1.87177 0.00002 0.00000 0.00013 -0.00005 1.87172 A5 1.79964 -0.00002 0.00000 -0.00311 -0.00325 1.79639 A6 1.84428 -0.00000 0.00000 -0.00005 -0.00005 1.84423 A7 2.99751 -0.00000 0.00000 0.00075 0.00017 2.99768 A8 2.78485 -0.00001 0.00000 0.02156 0.02156 2.80641 D1 -2.19840 0.00000 0.00000 0.12139 0.12127 -2.07713 D2 -0.15112 -0.00000 0.00000 0.11156 0.11147 -0.03966 D3 3.12836 0.00000 0.00000 0.01362 0.01342 -3.14141 D4 -1.65770 0.00001 0.00000 0.12358 0.12378 -1.53392 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.072967 0.001800 NO RMS Displacement 0.032824 0.001200 NO Predicted change in Energy=-2.393651D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0154 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0154 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0159 -DE/DX = 0.0 ! ! R4 R(1,6) 1.9428 -DE/DX = 0.0 ! ! R5 R(3,6) 2.548 -DE/DX = 0.0 ! ! R6 R(5,6) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 0.9618 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4812 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.2469 -DE/DX = 0.0 ! ! A3 A(2,1,6) 115.9403 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2415 -DE/DX = 0.0 ! ! A5 A(4,1,6) 102.9257 -DE/DX = 0.0 ! ! A6 A(6,5,7) 105.6666 -DE/DX = 0.0 ! ! A7 A(1,6,5) 171.7545 -DE/DX = 0.0 ! ! A8 A(3,6,5) 160.7955 -DE/DX = 0.0 ! ! D1 D(2,1,6,5) -119.0106 -DE/DX = 0.0 ! ! D2 D(4,1,6,5) -2.2722 -DE/DX = 0.0 ! ! D3 D(7,5,6,1) -179.9893 -DE/DX = 0.0 ! ! D4 D(7,5,6,3) -87.8871 -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 0.147761D+01 0.375572D+01 0.125277D+02 x 0.769748D+00 0.195650D+01 0.652619D+01 y -0.886059D+00 -0.225214D+01 -0.751232D+01 z 0.897624D+00 0.228153D+01 0.761037D+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 0.209824D+02 0.310928D+01 0.345954D+01 aniso 0.775427D+01 0.114906D+01 0.127851D+01 xx 0.185665D+02 0.275127D+01 0.306120D+01 yx -0.115922D+01 -0.171778D+00 -0.191129D+00 yy 0.247956D+02 0.367433D+01 0.408824D+01 zx 0.383310D+00 0.568008D-01 0.631994D-01 zy -0.271804D+01 -0.402772D+00 -0.448144D+00 zz 0.195853D+02 0.290224D+01 0.322917D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.14740169 -0.09663349 0.65608734 1 -0.76927074 1.08083558 1.86236513 1 1.67910436 -0.78981741 1.58103699 1 -1.02376767 -1.57681909 0.30555966 8 1.10922651 1.64534389 -4.47905807 1 0.86991522 1.20636311 -2.69911771 1 1.98997795 3.23514888 -4.47842674 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147761D+01 0.375572D+01 0.125277D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.147761D+01 0.375572D+01 0.125277D+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 0.209824D+02 0.310928D+01 0.345954D+01 aniso 0.775427D+01 0.114906D+01 0.127851D+01 xx 0.189221D+02 0.280397D+01 0.311983D+01 yx 0.764418D+00 0.113275D+00 0.126035D+00 yy 0.198958D+02 0.294825D+01 0.328037D+01 zx -0.166830D+01 -0.247216D+00 -0.275065D+00 zy -0.300177D+01 -0.444816D+00 -0.494925D+00 zz 0.241295D+02 0.357562D+01 0.397841D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H5N1O1\ESSELMAN\04-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\H5ON water ammonia dimer\\0,1\N,0.2357591928,-0.232731359 7,0.1396113489\H,0.2861898271,-0.2260716012,1.1537263356\H,1.093160265 3,-0.6534879146,-0.2052567697\H,-0.5282143484,-0.8500028525,-0.1199138 51\O,-0.5776574144,2.2112923564,-1.2235370185\H,-0.2373836122,1.441530 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.00000906,0.00000492,0.00001827,0.00000028,-0.00000777,-0.00000033,0.0 0000663,0.00000277\\\@ The archive entry for this job was punched. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 1 minutes 38.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 20:36:58 2026.