Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/121599/Gau-26677.inp -scrdir=/tmp/webmo-5066/121599/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26678. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Feb-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ CH5ON2(+1) OH protonated ------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 O 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 Variables: B1 1.32933 B2 1.05308 B3 1.02146 B4 1.32229 B5 1.0217 B6 1.03219 B7 1.31419 B8 1.02948 A1 120.45683 A2 121.4587 A3 122.79872 A4 118.76995 A5 122.11427 A6 122.47928 A7 112.94999 D1 -169.14769 D2 161.64096 D3 171.18804 D4 -14.61008 D5 -18.1529 D6 -21.11974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3293 estimate D2E/DX2 ! ! R2 R(1,5) 1.3223 estimate D2E/DX2 ! ! R3 R(1,8) 1.3142 estimate D2E/DX2 ! ! R4 R(2,3) 1.0531 estimate D2E/DX2 ! ! R5 R(2,4) 1.0215 estimate D2E/DX2 ! ! R6 R(5,6) 1.0217 estimate D2E/DX2 ! ! R7 R(5,7) 1.0322 estimate D2E/DX2 ! ! R8 R(8,9) 1.0295 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.7987 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.4793 estimate D2E/DX2 ! ! A3 A(5,1,8) 114.7217 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4568 estimate D2E/DX2 ! ! A5 A(1,2,4) 121.4587 estimate D2E/DX2 ! ! A6 A(3,2,4) 117.2338 estimate D2E/DX2 ! ! A7 A(1,5,6) 118.7699 estimate D2E/DX2 ! ! A8 A(1,5,7) 122.1143 estimate D2E/DX2 ! ! A9 A(6,5,7) 118.867 estimate D2E/DX2 ! ! A10 A(1,8,9) 112.95 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 161.641 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -7.5067 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -18.1529 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 172.6994 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 171.188 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -14.6101 estimate D2E/DX2 ! ! D7 D(8,1,5,6) -9.0034 estimate D2E/DX2 ! ! D8 D(8,1,5,7) 165.1985 estimate D2E/DX2 ! ! D9 D(2,1,8,9) -21.1197 estimate D2E/DX2 ! ! D10 D(5,1,8,9) 159.071 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.329332 3 1 0 0.907769 0.000000 1.863128 4 1 0 -0.855742 -0.164051 1.862417 5 7 0 -1.054914 -0.350086 -0.716269 6 1 0 -1.035433 -0.199068 -1.726558 7 1 0 -1.858162 -0.849002 -0.302388 8 8 0 1.053457 0.345400 -0.705715 9 1 0 1.720053 0.923428 -0.175282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329332 0.000000 3 H 2.072508 1.053082 0.000000 4 H 2.056162 1.021463 1.771125 0.000000 5 N 1.322288 2.328065 3.260057 2.593049 0.000000 6 H 2.023055 3.232679 4.086747 3.593641 1.021699 7 H 2.065190 2.614590 3.613950 2.482012 1.032193 8 O 1.314194 2.317431 2.596051 3.240352 2.220144 9 H 1.960108 2.464785 2.380680 3.459703 3.100797 6 7 8 9 6 H 0.000000 7 H 1.768490 0.000000 8 O 2.387891 3.172821 0.000000 9 H 3.355466 3.995157 1.029478 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003048 0.004474 -0.001570 2 7 0 1.097027 -0.741409 0.023284 3 1 0 2.023536 -0.336067 -0.270417 4 1 0 1.052776 -1.752031 0.164960 5 7 0 -1.219772 -0.513151 0.008095 6 1 0 -2.019267 0.112160 0.124977 7 1 0 -1.392631 -1.512176 -0.185528 8 8 0 0.035338 1.317492 -0.041750 9 1 0 0.930380 1.703253 0.289783 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6394098 10.0146097 5.1868473 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.1706701256 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.603510209 A.U. after 13 cycles Convg = 0.3372D-08 -V/T = 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.43045 -14.60248 -14.59390 -10.58142 -1.33089 Alpha occ. eigenvalues -- -1.18115 -1.12423 -0.88126 -0.82326 -0.79281 Alpha occ. eigenvalues -- -0.73007 -0.71976 -0.67468 -0.61662 -0.54392 Alpha occ. eigenvalues -- -0.50340 Alpha virt. eigenvalues -- -0.20033 -0.16668 -0.11867 -0.10549 -0.09004 Alpha virt. eigenvalues -- -0.04528 0.02452 0.11048 0.19517 0.32952 Alpha virt. eigenvalues -- 0.33461 0.34588 0.35970 0.43890 0.47435 Alpha virt. eigenvalues -- 0.49852 0.52979 0.54759 0.63001 0.64067 Alpha virt. eigenvalues -- 0.66074 0.68874 0.70552 0.75192 0.88823 Alpha virt. eigenvalues -- 0.93218 0.99680 1.08863 1.11371 1.14663 Alpha virt. eigenvalues -- 1.26324 1.40518 1.43289 1.46446 1.55959 Alpha virt. eigenvalues -- 1.56881 1.65447 1.78677 1.81825 1.91175 Alpha virt. eigenvalues -- 1.99819 2.02998 2.11674 2.27936 2.33258 Alpha virt. eigenvalues -- 2.35205 2.35580 2.51841 2.77413 2.80578 Alpha virt. eigenvalues -- 3.54503 3.60852 3.74805 4.01900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.041146 0.388133 -0.019021 -0.012823 0.422425 -0.013891 2 N 0.388133 6.883947 0.307886 0.308242 -0.092132 0.003469 3 H -0.019021 0.307886 0.310737 -0.013332 0.002941 -0.000086 4 H -0.012823 0.308242 -0.013332 0.305505 -0.000537 -0.000066 5 N 0.422425 -0.092132 0.002941 -0.000537 6.823715 0.307035 6 H -0.013891 0.003469 -0.000086 -0.000066 0.307035 0.291315 7 H -0.018706 -0.001702 -0.000043 0.001473 0.312719 -0.012651 8 O 0.405301 -0.067564 -0.000389 0.002103 -0.082238 0.001277 9 H -0.013511 -0.004147 0.001767 0.000050 0.005218 -0.000128 7 8 9 1 C -0.018706 0.405301 -0.013511 2 N -0.001702 -0.067564 -0.004147 3 H -0.000043 -0.000389 0.001767 4 H 0.001473 0.002103 0.000050 5 N 0.312719 -0.082238 0.005218 6 H -0.012651 0.001277 -0.000128 7 H 0.309127 0.002269 -0.000123 8 O 0.002269 8.021420 0.236786 9 H -0.000123 0.236786 0.301078 Mulliken atomic charges: 1 1 C 0.820947 2 N -0.726133 3 H 0.409539 4 H 0.409386 5 N -0.699146 6 H 0.423726 7 H 0.407635 8 O -0.518964 9 H 0.473009 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.820947 2 N 0.092792 5 N 0.132215 8 O -0.045955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 244.5281 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3581 Y= -1.7771 Z= 0.2359 Tot= 2.2491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3402 YY= -12.6085 ZZ= -23.8517 XY= 2.8269 XZ= -0.2311 YZ= 1.4664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5933 YY= 2.3249 ZZ= -8.9182 XY= 2.8269 XZ= -0.2311 YZ= 1.4664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4304 YYY= -6.1715 ZZZ= -0.0827 XYY= 5.9547 XXY= -1.1995 XXZ= -1.2910 XZZ= 0.6033 YZZ= 1.6923 YYZ= 2.2211 XYZ= -0.0283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.5937 YYYY= -80.2268 ZZZZ= -20.6427 XXXY= 1.6830 XXXZ= -5.4888 YYYX= 11.6564 YYYZ= 3.6949 ZZZX= -0.2271 ZZZY= 0.8357 XXYY= -25.1471 XXZZ= -27.7802 YYZZ= -23.7718 XXYZ= 2.7836 YYXZ= 4.2672 ZZXY= 0.9359 N-N= 1.321706701256D+02 E-N=-7.835114994767D+02 KE= 2.233016816119D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003323834 -0.001597115 -0.001930083 2 7 0.022636503 -0.000706719 0.018093884 3 1 -0.027774189 0.000391645 -0.014156643 4 1 0.006696562 0.000642210 -0.002764797 5 7 -0.012406619 -0.006908887 0.002026153 6 1 -0.001033336 -0.001958616 0.006287230 7 1 0.012165628 0.008509860 -0.008038766 8 8 0.029430965 0.025772317 0.022420231 9 1 -0.026391680 -0.024144695 -0.021937209 ------------------------------------------------------------------- Cartesian Forces: Max 0.029430965 RMS 0.015167606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041950815 RMS 0.010590027 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02627 0.02699 0.02720 0.02736 0.02752 Eigenvalues --- 0.02827 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25000 0.25000 0.39453 0.42448 Eigenvalues --- 0.42860 0.44068 0.44105 0.59664 0.61365 Eigenvalues --- 0.63400 RFO step: Lambda=-7.51565062D-03 EMin= 2.62658512D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350564 RMS(Int)= 0.00037666 Iteration 2 RMS(Cart)= 0.00039240 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51207 0.00117 0.00000 0.00194 0.00194 2.51401 R2 2.49876 0.00096 0.00000 0.00155 0.00155 2.50031 R3 2.48347 0.00261 0.00000 0.00406 0.00406 2.48753 R4 1.99004 -0.03112 0.00000 -0.07740 -0.07740 1.91264 R5 1.93029 -0.00716 0.00000 -0.01596 -0.01596 1.91433 R6 1.93073 -0.00653 0.00000 -0.01456 -0.01456 1.91617 R7 1.95056 -0.01680 0.00000 -0.03889 -0.03889 1.91167 R8 1.94543 -0.04195 0.00000 -0.09619 -0.09619 1.84924 A1 2.14324 0.00029 0.00000 0.00111 0.00111 2.14435 A2 2.13767 -0.00238 0.00000 -0.00925 -0.00926 2.12841 A3 2.00227 0.00210 0.00000 0.00815 0.00815 2.01042 A4 2.10237 0.00178 0.00000 0.01079 0.01078 2.11315 A5 2.11985 0.00025 0.00000 0.00165 0.00165 2.12150 A6 2.04612 -0.00198 0.00000 -0.01166 -0.01167 2.03445 A7 2.07293 0.00057 0.00000 0.00346 0.00346 2.07639 A8 2.13130 0.00125 0.00000 0.00751 0.00751 2.13881 A9 2.07462 -0.00181 0.00000 -0.01079 -0.01079 2.06383 A10 1.97135 0.00135 0.00000 0.00805 0.00805 1.97940 D1 2.82117 0.00056 0.00000 0.01653 0.01653 2.83769 D2 -0.13102 0.00044 0.00000 0.01287 0.01286 -0.11816 D3 -0.31683 0.00042 0.00000 0.01239 0.01240 -0.30443 D4 3.01417 0.00029 0.00000 0.00872 0.00873 3.02291 D5 2.98779 0.00034 0.00000 0.00983 0.00982 2.99762 D6 -0.25499 0.00040 0.00000 0.01131 0.01130 -0.24369 D7 -0.15714 0.00047 0.00000 0.01365 0.01366 -0.14348 D8 2.88326 0.00052 0.00000 0.01513 0.01514 2.89839 D9 -0.36861 0.00074 0.00000 0.02087 0.02087 -0.34774 D10 2.77631 0.00061 0.00000 0.01705 0.01705 2.79337 Item Value Threshold Converged? Maximum Force 0.041951 0.000450 NO RMS Force 0.010590 0.000300 NO Maximum Displacement 0.060096 0.001800 NO RMS Displacement 0.023453 0.001200 NO Predicted change in Energy=-3.832751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003251 0.002548 0.002516 2 7 0 0.007563 -0.001106 1.332862 3 1 0 0.875968 0.014454 1.852507 4 1 0 -0.835829 -0.178584 1.865215 5 7 0 -1.052803 -0.348778 -0.712982 6 1 0 -1.035947 -0.205032 -1.716592 7 1 0 -1.845264 -0.833027 -0.311904 8 8 0 1.059807 0.360087 -0.696495 9 1 0 1.700282 0.896061 -0.186462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.330358 0.000000 3 H 2.045542 1.012126 0.000000 4 H 2.050979 1.013020 1.722694 0.000000 5 N 1.323109 2.330393 3.230143 2.592903 0.000000 6 H 2.019494 3.229500 4.054881 3.587491 1.013992 7 H 2.052816 2.613487 3.578827 2.487389 1.011611 8 O 1.316344 2.314296 2.578889 3.232021 2.228426 9 H 1.927172 2.445108 2.369413 3.434545 3.066973 6 7 8 9 6 H 0.000000 7 H 1.738540 0.000000 8 O 2.398363 3.163996 0.000000 9 H 3.322748 3.946692 0.978575 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004250 0.004534 -0.002429 2 7 0 1.093260 -0.746965 0.021541 3 1 0 1.992538 -0.366962 -0.245473 4 1 0 1.045783 -1.750613 0.150557 5 7 0 -1.224650 -0.506485 0.007632 6 1 0 -2.017173 0.116781 0.115456 7 1 0 -1.406278 -1.485293 -0.172096 8 8 0 0.052357 1.319192 -0.037503 9 1 0 0.911497 1.679498 0.261943 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6467759 10.0506649 5.1934115 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6921827407 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607600595 A.U. after 12 cycles Convg = 0.3815D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001672846 -0.000660431 -0.001631458 2 7 0.000295190 -0.000490841 -0.001057307 3 1 0.000677747 0.000776523 0.000779932 4 1 -0.000323517 -0.000392983 0.000091994 5 7 0.002144473 0.000569899 0.001032707 6 1 0.000073357 -0.000426521 -0.000337151 7 1 -0.000774864 0.000282422 0.000154583 8 8 0.000927665 0.002839028 0.003065987 9 1 -0.001347205 -0.002497096 -0.002099287 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065987 RMS 0.001320127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003345596 RMS 0.000881922 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.09D-03 DEPred=-3.83D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2361D-01 Trust test= 1.07D+00 RLast= 1.41D-01 DXMaxT set to 4.24D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02610 0.02699 0.02706 0.02729 0.02751 Eigenvalues --- 0.02813 0.15881 0.16000 0.16000 0.16000 Eigenvalues --- 0.16031 0.24959 0.25008 0.40442 0.40704 Eigenvalues --- 0.43068 0.44083 0.44527 0.59671 0.61533 Eigenvalues --- 0.63495 RFO step: Lambda=-1.38731680D-04 EMin= 2.60995224D-02 Quartic linear search produced a step of 0.03685. Iteration 1 RMS(Cart)= 0.01183560 RMS(Int)= 0.00016319 Iteration 2 RMS(Cart)= 0.00016843 RMS(Int)= 0.00000956 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51401 -0.00018 0.00007 -0.00036 -0.00029 2.51372 R2 2.50031 -0.00172 0.00006 -0.00295 -0.00289 2.49742 R3 2.48753 -0.00076 0.00015 -0.00133 -0.00118 2.48635 R4 1.91264 0.00099 -0.00285 0.00463 0.00178 1.91442 R5 1.91433 0.00039 -0.00059 0.00131 0.00072 1.91505 R6 1.91617 0.00027 -0.00054 0.00101 0.00048 1.91664 R7 1.91167 0.00053 -0.00143 0.00230 0.00087 1.91254 R8 1.84924 -0.00335 -0.00354 -0.00563 -0.00917 1.84007 A1 2.14435 0.00038 0.00004 0.00155 0.00159 2.14594 A2 2.12841 -0.00047 -0.00034 -0.00167 -0.00202 2.12640 A3 2.01042 0.00009 0.00030 0.00013 0.00043 2.01085 A4 2.11315 0.00050 0.00040 0.00345 0.00382 2.11697 A5 2.12150 -0.00034 0.00006 -0.00167 -0.00164 2.11986 A6 2.03445 -0.00010 -0.00043 0.00038 -0.00008 2.03437 A7 2.07639 0.00003 0.00013 0.00017 0.00029 2.07668 A8 2.13881 0.00019 0.00028 0.00106 0.00133 2.14014 A9 2.06383 -0.00020 -0.00040 -0.00083 -0.00124 2.06259 A10 1.97940 0.00138 0.00030 0.00867 0.00896 1.98836 D1 2.83769 0.00064 0.00061 0.02304 0.02365 2.86134 D2 -0.11816 0.00025 0.00047 0.00887 0.00934 -0.10882 D3 -0.30443 0.00063 0.00046 0.02309 0.02354 -0.28088 D4 3.02291 0.00024 0.00032 0.00892 0.00924 3.03214 D5 2.99762 0.00037 0.00036 0.01311 0.01348 3.01109 D6 -0.24369 0.00050 0.00042 0.01776 0.01817 -0.22552 D7 -0.14348 0.00038 0.00050 0.01307 0.01357 -0.12990 D8 2.89839 0.00051 0.00056 0.01771 0.01827 2.91667 D9 -0.34774 0.00073 0.00077 0.02441 0.02518 -0.32255 D10 2.79337 0.00072 0.00063 0.02446 0.02509 2.81845 Item Value Threshold Converged? Maximum Force 0.003346 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.034767 0.001800 NO RMS Displacement 0.011839 0.001200 NO Predicted change in Energy=-8.185501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000971 0.003986 0.002188 2 7 0 0.008179 -0.004618 1.332344 3 1 0 0.875739 0.032851 1.854110 4 1 0 -0.832809 -0.195558 1.864572 5 7 0 -1.052941 -0.348065 -0.713283 6 1 0 -1.032946 -0.210990 -1.718023 7 1 0 -1.850862 -0.823759 -0.311632 8 8 0 1.055386 0.368695 -0.695171 9 1 0 1.706312 0.884080 -0.186441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.330203 0.000000 3 H 2.048333 1.013067 0.000000 4 H 2.050239 1.013403 1.723780 0.000000 5 N 1.321578 2.329919 3.233638 2.591728 0.000000 6 H 2.018496 3.229748 4.057422 3.588214 1.014245 7 H 2.052542 2.613366 3.585885 2.483330 1.012070 8 O 1.315718 2.312319 2.577576 3.230471 2.226907 9 H 1.928298 2.445434 2.361841 3.437937 3.067446 6 7 8 9 6 H 0.000000 7 H 1.738508 0.000000 8 O 2.396537 3.164700 0.000000 9 H 3.323922 3.947895 0.973721 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005170 0.003918 -0.002183 2 7 0 1.089403 -0.751638 0.019872 3 1 0 1.995763 -0.372216 -0.226815 4 1 0 1.036048 -1.756592 0.139063 5 7 0 -1.226856 -0.500029 0.007284 6 1 0 -2.016985 0.128372 0.104753 7 1 0 -1.413829 -1.480666 -0.159086 8 8 0 0.058961 1.317673 -0.034537 9 1 0 0.920500 1.677878 0.241390 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6635170 10.0588269 5.1960544 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7594568085 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607716073 A.U. after 10 cycles Convg = 0.4790D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508450 0.000186716 -0.000010203 2 7 -0.000100578 -0.000579442 -0.000193953 3 1 -0.000111170 0.000597964 0.000130359 4 1 0.000087564 -0.000263162 0.000099163 5 7 0.000436954 -0.000086161 0.000018687 6 1 0.000074943 -0.000315840 -0.000092267 7 1 -0.000326827 0.000399974 0.000034409 8 8 -0.001525103 0.000208759 -0.000480750 9 1 0.000955767 -0.000148808 0.000494556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525103 RMS 0.000451830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000816686 RMS 0.000332504 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-04 DEPred=-8.19D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 6.15D-02 DXNew= 7.1242D-01 1.8459D-01 Trust test= 1.41D+00 RLast= 6.15D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 Eigenvalues --- 0.01016 0.02664 0.02700 0.02715 0.02748 Eigenvalues --- 0.02779 0.15843 0.16000 0.16000 0.16002 Eigenvalues --- 0.16275 0.24969 0.25599 0.40575 0.42950 Eigenvalues --- 0.44082 0.44382 0.55893 0.59703 0.63145 Eigenvalues --- 0.65385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.94421362D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93582 -0.93582 Iteration 1 RMS(Cart)= 0.02515154 RMS(Int)= 0.00069777 Iteration 2 RMS(Cart)= 0.00074300 RMS(Int)= 0.00005040 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00005040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51372 0.00004 -0.00027 0.00023 -0.00004 2.51368 R2 2.49742 -0.00013 -0.00271 0.00044 -0.00227 2.49515 R3 2.48635 -0.00045 -0.00111 -0.00093 -0.00203 2.48431 R4 1.91442 -0.00001 0.00166 -0.00194 -0.00027 1.91415 R5 1.91505 0.00003 0.00068 -0.00038 0.00030 1.91536 R6 1.91664 0.00005 0.00045 -0.00019 0.00025 1.91690 R7 1.91254 0.00008 0.00081 -0.00059 0.00022 1.91276 R8 1.84007 0.00082 -0.00858 0.00432 -0.00427 1.83580 A1 2.14594 -0.00004 0.00148 -0.00070 0.00078 2.14672 A2 2.12640 0.00040 -0.00189 0.00340 0.00151 2.12791 A3 2.01085 -0.00036 0.00040 -0.00270 -0.00230 2.00855 A4 2.11697 0.00014 0.00357 0.00155 0.00497 2.12194 A5 2.11986 0.00005 -0.00153 0.00183 0.00015 2.12001 A6 2.03437 -0.00015 -0.00007 -0.00107 -0.00129 2.03308 A7 2.07668 0.00001 0.00027 0.00029 0.00053 2.07721 A8 2.14014 0.00010 0.00125 0.00114 0.00236 2.14250 A9 2.06259 -0.00010 -0.00116 -0.00079 -0.00197 2.06062 A10 1.98836 0.00027 0.00839 0.00079 0.00918 1.99754 D1 2.86134 0.00050 0.02213 0.02869 0.05083 2.91217 D2 -0.10882 0.00021 0.00874 0.01239 0.02113 -0.08769 D3 -0.28088 0.00051 0.02203 0.02891 0.05096 -0.22993 D4 3.03214 0.00021 0.00864 0.01262 0.02126 3.05340 D5 3.01109 0.00027 0.01261 0.01487 0.02748 3.03857 D6 -0.22552 0.00041 0.01701 0.02284 0.03984 -0.18568 D7 -0.12990 0.00027 0.01270 0.01466 0.02736 -0.10255 D8 2.91667 0.00041 0.01710 0.02262 0.03972 2.95639 D9 -0.32255 0.00059 0.02357 0.03172 0.05528 -0.26727 D10 2.81845 0.00059 0.02348 0.03193 0.05540 2.87386 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.073680 0.001800 NO RMS Displacement 0.025162 0.001200 NO Predicted change in Energy=-8.810618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001941 0.007288 0.001699 2 7 0 0.008967 -0.012102 1.331695 3 1 0 0.871352 0.071841 1.856346 4 1 0 -0.824706 -0.232148 1.864497 5 7 0 -1.053353 -0.347175 -0.714041 6 1 0 -1.027574 -0.223991 -1.720582 7 1 0 -1.862093 -0.802930 -0.310615 8 8 0 1.045681 0.385687 -0.696574 9 1 0 1.720694 0.860150 -0.183760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.330182 0.000000 3 H 2.050981 1.012923 0.000000 4 H 2.050436 1.013562 1.723105 0.000000 5 N 1.320377 2.329342 3.238356 2.591209 0.000000 6 H 2.017837 3.230435 4.060524 3.590824 1.014379 7 H 2.052842 2.612175 3.596202 2.476505 1.012188 8 O 1.314642 2.312334 2.578040 3.230967 2.223361 9 H 1.931124 2.446924 2.346240 3.444928 3.071509 6 7 8 9 6 H 0.000000 7 H 1.737699 0.000000 8 O 2.391378 3.164952 0.000000 9 H 3.330190 3.951999 0.971461 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005263 0.003548 -0.001678 2 7 0 1.092955 -0.746773 0.016261 3 1 0 2.005413 -0.356434 -0.186391 4 1 0 1.043729 -1.754504 0.113031 5 7 0 -1.223778 -0.504928 0.006550 6 1 0 -2.017860 0.121606 0.083060 7 1 0 -1.406665 -1.491004 -0.130312 8 8 0 0.050449 1.316734 -0.028552 9 1 0 0.919128 1.687086 0.199421 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6884334 10.0629177 5.1965358 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8202685750 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607841022 A.U. after 10 cycles Convg = 0.7087D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001812430 0.000671811 0.001494669 2 7 -0.000666407 -0.000482837 -0.000068020 3 1 -0.000127384 0.000330436 -0.000072555 4 1 0.000251650 -0.000094713 0.000033680 5 7 -0.001221570 -0.000675148 -0.000898191 6 1 0.000114529 -0.000090525 0.000110375 7 1 -0.000003974 0.000320445 0.000056665 8 8 -0.001962600 -0.000828893 -0.002337424 9 1 0.001803325 0.000849424 0.001680800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337424 RMS 0.000991659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002552798 RMS 0.000605954 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.25D-04 DEPred=-8.81D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.1242D-01 3.9149D-01 Trust test= 1.42D+00 RLast= 1.30D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00503 0.02661 0.02693 0.02699 0.02745 Eigenvalues --- 0.02778 0.15949 0.16000 0.16001 0.16019 Eigenvalues --- 0.16768 0.25005 0.25711 0.41184 0.43301 Eigenvalues --- 0.44082 0.44510 0.54063 0.59742 0.63228 Eigenvalues --- 0.76115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.88178936D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.80431 -3.07171 1.26740 Iteration 1 RMS(Cart)= 0.03338451 RMS(Int)= 0.00124267 Iteration 2 RMS(Cart)= 0.00133110 RMS(Int)= 0.00008874 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00008872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008872 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51368 -0.00011 0.00030 -0.00110 -0.00080 2.51288 R2 2.49515 0.00140 -0.00043 0.00304 0.00261 2.49776 R3 2.48431 0.00023 -0.00217 0.00145 -0.00072 2.48359 R4 1.91415 -0.00012 -0.00274 0.00256 -0.00019 1.91396 R5 1.91536 -0.00017 -0.00037 -0.00008 -0.00045 1.91490 R6 1.91690 -0.00012 -0.00015 -0.00025 -0.00039 1.91650 R7 1.91276 -0.00012 -0.00070 0.00031 -0.00038 1.91237 R8 1.83580 0.00255 0.00392 -0.00018 0.00374 1.83954 A1 2.14672 -0.00040 -0.00060 -0.00189 -0.00248 2.14424 A2 2.12791 0.00069 0.00528 0.00032 0.00561 2.13352 A3 2.00855 -0.00029 -0.00469 0.00156 -0.00312 2.00543 A4 2.12194 -0.00011 0.00412 -0.00013 0.00373 2.12567 A5 2.12001 0.00021 0.00234 -0.00010 0.00199 2.12200 A6 2.03308 -0.00008 -0.00223 0.00074 -0.00175 2.03133 A7 2.07721 -0.00006 0.00059 -0.00084 -0.00032 2.07689 A8 2.14250 -0.00002 0.00257 -0.00059 0.00190 2.14440 A9 2.06062 0.00009 -0.00199 0.00180 -0.00026 2.06036 A10 1.99754 -0.00054 0.00521 -0.00229 0.00292 2.00046 D1 2.91217 0.00028 0.06174 0.00636 0.06811 2.98027 D2 -0.08769 0.00012 0.02628 0.00189 0.02816 -0.05953 D3 -0.22993 0.00028 0.06210 0.00572 0.06783 -0.16210 D4 3.05340 0.00012 0.02664 0.00125 0.02788 3.08128 D5 3.03857 0.00010 0.03250 -0.00063 0.03188 3.07045 D6 -0.18568 0.00024 0.04886 0.00486 0.05372 -0.13196 D7 -0.10255 0.00010 0.03216 -0.00002 0.03214 -0.07041 D8 2.95639 0.00024 0.04851 0.00546 0.05398 3.01037 D9 -0.26727 0.00036 0.06783 0.00859 0.07643 -0.19084 D10 2.87386 0.00036 0.06817 0.00800 0.07617 2.95002 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.097771 0.001800 NO RMS Displacement 0.033376 0.001200 NO Predicted change in Energy=-4.550377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003340 0.011833 0.000986 2 7 0 0.009941 -0.021962 1.330248 3 1 0 0.861297 0.123579 1.859233 4 1 0 -0.812535 -0.280340 1.862786 5 7 0 -1.054592 -0.347693 -0.715009 6 1 0 -1.023083 -0.239949 -1.722947 7 1 0 -1.876144 -0.775718 -0.307626 8 8 0 1.034660 0.408659 -0.700700 9 1 0 1.740825 0.828214 -0.178307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329758 0.000000 3 H 2.052600 1.012825 0.000000 4 H 2.050966 1.013323 1.721882 0.000000 5 N 1.321755 2.328606 3.243370 2.590010 0.000000 6 H 2.018716 3.230581 4.063872 3.592136 1.014170 7 H 2.054963 2.609233 3.605218 2.467255 1.011985 8 O 1.314260 2.315218 2.581585 3.233931 2.221992 9 H 1.934098 2.448365 2.328443 3.451753 3.079799 6 7 8 9 6 H 0.000000 7 H 1.737209 0.000000 8 O 2.387465 3.167024 0.000000 9 H 3.341567 3.958761 0.973442 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003890 0.004305 -0.001303 2 7 0 1.094503 -0.745109 0.011569 3 1 0 2.014358 -0.346171 -0.131713 4 1 0 1.047088 -1.755114 0.078395 5 7 0 -1.222052 -0.508607 0.005074 6 1 0 -2.018603 0.116929 0.057538 7 1 0 -1.401028 -1.499921 -0.091768 8 8 0 0.043521 1.317568 -0.020552 9 1 0 0.926197 1.693911 0.143273 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6880967 10.0650209 5.1903472 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7929255845 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607934814 A.U. after 10 cycles Convg = 0.7865D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281731 0.000175614 0.000686232 2 7 0.000072736 -0.000122101 0.000061368 3 1 -0.000183255 0.000085742 -0.000130567 4 1 0.000032321 -0.000019098 -0.000012401 5 7 -0.000386960 -0.000318806 -0.000460534 6 1 0.000087570 0.000038881 0.000040276 7 1 0.000107491 0.000144384 0.000114829 8 8 -0.000294798 0.000021757 -0.000699566 9 1 0.000283164 -0.000006372 0.000400363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699566 RMS 0.000272286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000414606 RMS 0.000154624 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.38D-05 DEPred=-4.55D-05 R= 2.06D+00 SS= 1.41D+00 RLast= 1.74D-01 DXNew= 7.1242D-01 5.2310D-01 Trust test= 2.06D+00 RLast= 1.74D-01 DXMaxT set to 5.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00293 0.02650 0.02677 0.02700 0.02738 Eigenvalues --- 0.02779 0.15965 0.16001 0.16003 0.16087 Eigenvalues --- 0.16898 0.25027 0.25501 0.41234 0.43288 Eigenvalues --- 0.44084 0.44337 0.52277 0.59720 0.63231 Eigenvalues --- 0.70702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.25692477D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38005 -0.27203 -0.10086 -0.00717 Iteration 1 RMS(Cart)= 0.01582179 RMS(Int)= 0.00029935 Iteration 2 RMS(Cart)= 0.00031535 RMS(Int)= 0.00006494 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51288 -0.00008 -0.00031 -0.00016 -0.00047 2.51241 R2 2.49776 0.00036 0.00072 0.00014 0.00087 2.49862 R3 2.48359 0.00016 -0.00050 0.00028 -0.00022 2.48337 R4 1.91396 -0.00021 -0.00009 -0.00050 -0.00059 1.91337 R5 1.91490 -0.00003 -0.00013 0.00004 -0.00009 1.91481 R6 1.91650 -0.00003 -0.00012 -0.00002 -0.00014 1.91637 R7 1.91237 -0.00010 -0.00012 -0.00020 -0.00032 1.91206 R8 1.83954 0.00041 0.00090 -0.00055 0.00034 1.83988 A1 2.14424 0.00002 -0.00085 0.00056 -0.00028 2.14396 A2 2.13352 0.00014 0.00228 -0.00014 0.00214 2.13565 A3 2.00543 -0.00016 -0.00143 -0.00042 -0.00185 2.00358 A4 2.12567 -0.00004 0.00198 -0.00014 0.00166 2.12733 A5 2.12200 0.00003 0.00076 -0.00014 0.00043 2.12243 A6 2.03133 0.00002 -0.00081 0.00040 -0.00059 2.03073 A7 2.07689 -0.00002 -0.00006 -0.00004 -0.00016 2.07673 A8 2.14440 -0.00014 0.00098 -0.00118 -0.00025 2.14415 A9 2.06036 0.00016 -0.00032 0.00133 0.00095 2.06131 A10 2.00046 -0.00033 0.00217 -0.00188 0.00028 2.00074 D1 2.98027 0.00009 0.03154 0.00040 0.03195 3.01223 D2 -0.05953 0.00001 0.01305 -0.00113 0.01192 -0.04761 D3 -0.16210 0.00010 0.03145 0.00129 0.03275 -0.12935 D4 3.08128 0.00003 0.01296 -0.00024 0.01271 3.09399 D5 3.07045 0.00001 0.01518 -0.00115 0.01403 3.08448 D6 -0.13196 0.00009 0.02485 0.00118 0.02603 -0.10592 D7 -0.07041 -0.00001 0.01527 -0.00198 0.01328 -0.05713 D8 3.01037 0.00007 0.02494 0.00035 0.02529 3.03566 D9 -0.19084 0.00015 0.03520 0.00234 0.03754 -0.15330 D10 2.95002 0.00016 0.03511 0.00317 0.03828 2.98830 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.046320 0.001800 NO RMS Displacement 0.015822 0.001200 NO Predicted change in Energy=-1.290683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004299 0.014273 0.000951 2 7 0 0.010887 -0.026552 1.329747 3 1 0 0.855205 0.148091 1.860604 4 1 0 -0.805980 -0.302682 1.861916 5 7 0 -1.054745 -0.348198 -0.715588 6 1 0 -1.020627 -0.246378 -1.723984 7 1 0 -1.881638 -0.763382 -0.306143 8 8 0 1.029079 0.420036 -0.702225 9 1 0 1.749147 0.811413 -0.176614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329509 0.000000 3 H 2.053038 1.012513 0.000000 4 H 2.050937 1.013274 1.721259 0.000000 5 N 1.322215 2.328610 3.245147 2.589881 0.000000 6 H 2.018975 3.230730 4.064926 3.592759 1.014097 7 H 2.055105 2.607816 3.607754 2.463689 1.011818 8 O 1.314142 2.316261 2.583076 3.234901 2.220965 9 H 1.934304 2.448031 2.321505 3.453330 3.081721 6 7 8 9 6 H 0.000000 7 H 1.737500 0.000000 8 O 2.385245 3.166960 0.000000 9 H 3.344387 3.959717 0.973623 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003283 0.004364 -0.000842 2 7 0 1.097835 -0.740640 0.009285 3 1 0 2.018696 -0.335647 -0.105514 4 1 0 1.054526 -1.751590 0.062465 5 7 0 -1.219700 -0.513862 0.004089 6 1 0 -2.019002 0.108809 0.046394 7 1 0 -1.393251 -1.507619 -0.074029 8 8 0 0.036167 1.317820 -0.016599 9 1 0 0.922446 1.698814 0.114908 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6937178 10.0632178 5.1887899 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7935088841 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607951058 A.U. after 10 cycles Convg = 0.5468D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146002 -0.000090701 0.000099656 2 7 0.000011023 -0.000054288 0.000047978 3 1 0.000011892 0.000058736 -0.000030090 4 1 -0.000015039 0.000003472 -0.000023665 5 7 -0.000116382 -0.000153415 -0.000095390 6 1 0.000042280 0.000029155 0.000023556 7 1 0.000009543 0.000067975 0.000052930 8 8 0.000062926 0.000164364 -0.000208466 9 1 0.000139759 -0.000025299 0.000133491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208466 RMS 0.000090154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000244265 RMS 0.000074595 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.62D-05 DEPred=-1.29D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 8.35D-02 DXNew= 8.7974D-01 2.5058D-01 Trust test= 1.26D+00 RLast= 8.35D-02 DXMaxT set to 5.23D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.02644 0.02674 0.02714 0.02723 Eigenvalues --- 0.02769 0.15790 0.15986 0.16001 0.16045 Eigenvalues --- 0.16465 0.25152 0.25871 0.40745 0.42313 Eigenvalues --- 0.43863 0.44085 0.51403 0.59720 0.63575 Eigenvalues --- 0.66551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.63781379D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17064 0.05904 -0.32931 0.24166 -0.14203 Iteration 1 RMS(Cart)= 0.00955160 RMS(Int)= 0.00011715 Iteration 2 RMS(Cart)= 0.00011811 RMS(Int)= 0.00004335 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004335 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51241 -0.00001 -0.00030 0.00009 -0.00021 2.51220 R2 2.49862 0.00008 0.00056 -0.00021 0.00035 2.49897 R3 2.48337 0.00024 -0.00017 0.00034 0.00017 2.48354 R4 1.91337 0.00001 0.00014 -0.00025 -0.00012 1.91325 R5 1.91481 0.00000 -0.00005 0.00001 -0.00004 1.91477 R6 1.91637 -0.00002 -0.00007 -0.00003 -0.00010 1.91626 R7 1.91206 -0.00001 -0.00004 -0.00008 -0.00012 1.91194 R8 1.83988 0.00016 0.00004 0.00014 0.00018 1.84006 A1 2.14396 -0.00001 -0.00047 0.00023 -0.00024 2.14371 A2 2.13565 -0.00010 0.00122 -0.00069 0.00053 2.13618 A3 2.00358 0.00011 -0.00074 0.00046 -0.00029 2.00329 A4 2.12733 -0.00004 0.00119 -0.00025 0.00081 2.12814 A5 2.12243 0.00000 0.00028 -0.00004 0.00012 2.12255 A6 2.03073 0.00004 -0.00039 0.00037 -0.00014 2.03059 A7 2.07673 -0.00002 -0.00011 -0.00004 -0.00020 2.07653 A8 2.14415 -0.00004 0.00035 -0.00033 -0.00002 2.14413 A9 2.06131 0.00007 0.00012 0.00044 0.00052 2.06184 A10 2.00074 -0.00007 0.00108 -0.00036 0.00072 2.00146 D1 3.01223 0.00005 0.01939 0.00046 0.01986 3.03208 D2 -0.04761 0.00000 0.00772 -0.00075 0.00697 -0.04065 D3 -0.12935 0.00004 0.01943 -0.00013 0.01931 -0.11004 D4 3.09399 -0.00002 0.00777 -0.00134 0.00642 3.10042 D5 3.08448 -0.00002 0.00889 -0.00123 0.00766 3.09214 D6 -0.10592 0.00004 0.01539 0.00051 0.01590 -0.09002 D7 -0.05713 0.00000 0.00885 -0.00068 0.00817 -0.04896 D8 3.03566 0.00006 0.01535 0.00106 0.01641 3.05206 D9 -0.15330 0.00009 0.02203 0.00158 0.02361 -0.12969 D10 2.98830 0.00007 0.02207 0.00104 0.02311 3.01141 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.028033 0.001800 NO RMS Displacement 0.009550 0.001200 NO Predicted change in Energy=-4.718801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004822 0.015269 0.000752 2 7 0 0.011597 -0.029530 1.329293 3 1 0 0.851251 0.162925 1.861268 4 1 0 -0.801926 -0.315857 1.861159 5 7 0 -1.054876 -0.348861 -0.715863 6 1 0 -1.019442 -0.250154 -1.724469 7 1 0 -1.885160 -0.755845 -0.305202 8 8 0 1.026042 0.427298 -0.702640 9 1 0 1.754363 0.801376 -0.175633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329397 0.000000 3 H 2.053334 1.012450 0.000000 4 H 2.050887 1.013255 1.721113 0.000000 5 N 1.322400 2.328519 3.246052 2.589618 0.000000 6 H 2.018983 3.230663 4.065420 3.592821 1.014044 7 H 2.055212 2.607067 3.609111 2.461729 1.011757 8 O 1.314233 2.316580 2.583422 3.235246 2.220994 9 H 1.934892 2.447946 2.317800 3.454179 3.083296 6 7 8 9 6 H 0.000000 7 H 1.737674 0.000000 8 O 2.384760 3.167472 0.000000 9 H 3.346432 3.960790 0.973716 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003189 0.004399 -0.000920 2 7 0 1.096816 -0.742066 0.007874 3 1 0 2.019617 -0.337069 -0.089452 4 1 0 1.052108 -1.753306 0.053484 5 7 0 -1.220359 -0.512536 0.003405 6 1 0 -2.018922 0.111355 0.040018 7 1 0 -1.394507 -1.506994 -0.062758 8 8 0 0.037364 1.317940 -0.014045 9 1 0 0.926727 1.698315 0.097633 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6925793 10.0644400 5.1876393 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7890220941 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607956387 A.U. after 9 cycles Convg = 0.5432D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162107 0.000003534 -0.000047994 2 7 0.000005518 -0.000051792 0.000085918 3 1 0.000029358 0.000031310 -0.000017066 4 1 -0.000015779 -0.000000560 -0.000013490 5 7 0.000082292 -0.000062490 0.000002254 6 1 0.000009114 0.000009230 -0.000008703 7 1 -0.000012565 0.000030411 0.000023040 8 8 0.000053184 0.000097784 -0.000072040 9 1 0.000010985 -0.000057426 0.000048081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162107 RMS 0.000053439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077776 RMS 0.000037103 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.33D-06 DEPred=-4.72D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 5.10D-02 DXNew= 8.7974D-01 1.5292D-01 Trust test= 1.13D+00 RLast= 5.10D-02 DXMaxT set to 5.23D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.02596 0.02666 0.02689 0.02751 Eigenvalues --- 0.02780 0.14804 0.16001 0.16022 0.16071 Eigenvalues --- 0.16367 0.25189 0.26165 0.37957 0.41844 Eigenvalues --- 0.43816 0.44092 0.50697 0.59919 0.63495 Eigenvalues --- 0.64954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.45176246D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49222 -0.26582 -0.24370 0.06038 -0.04308 Iteration 1 RMS(Cart)= 0.00878534 RMS(Int)= 0.00009686 Iteration 2 RMS(Cart)= 0.00010098 RMS(Int)= 0.00002731 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002731 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51220 0.00006 -0.00020 0.00016 -0.00004 2.51216 R2 2.49897 -0.00006 0.00023 -0.00015 0.00008 2.49905 R3 2.48354 0.00008 -0.00004 0.00009 0.00005 2.48359 R4 1.91325 0.00002 -0.00020 0.00017 -0.00003 1.91322 R5 1.91477 0.00000 -0.00002 0.00000 -0.00002 1.91475 R6 1.91626 0.00001 -0.00006 0.00003 -0.00004 1.91623 R7 1.91194 0.00001 -0.00011 0.00006 -0.00005 1.91189 R8 1.84006 0.00001 -0.00008 0.00005 -0.00003 1.84002 A1 2.14371 0.00003 -0.00011 0.00007 -0.00004 2.14367 A2 2.13618 -0.00007 0.00071 -0.00031 0.00040 2.13659 A3 2.00329 0.00004 -0.00061 0.00025 -0.00036 2.00293 A4 2.12814 -0.00004 0.00092 -0.00032 0.00052 2.12866 A5 2.12255 0.00000 0.00013 0.00009 0.00013 2.12268 A6 2.03059 0.00003 -0.00023 0.00024 -0.00006 2.03053 A7 2.07653 0.00001 -0.00010 0.00009 -0.00005 2.07649 A8 2.14413 -0.00002 0.00000 0.00003 0.00000 2.14414 A9 2.06184 0.00002 0.00039 -0.00009 0.00027 2.06211 A10 2.00146 -0.00007 0.00076 -0.00043 0.00034 2.00180 D1 3.03208 0.00001 0.01802 -0.00068 0.01734 3.04943 D2 -0.04065 -0.00001 0.00655 -0.00088 0.00567 -0.03497 D3 -0.11004 0.00003 0.01794 0.00014 0.01808 -0.09196 D4 3.10042 0.00000 0.00647 -0.00006 0.00641 3.10683 D5 3.09214 0.00001 0.00758 0.00015 0.00773 3.09987 D6 -0.09002 0.00004 0.01451 0.00077 0.01528 -0.07474 D7 -0.04896 -0.00001 0.00765 -0.00060 0.00705 -0.04191 D8 3.05206 0.00002 0.01458 0.00001 0.01459 3.06666 D9 -0.12969 0.00005 0.02118 0.00036 0.02154 -0.10815 D10 3.01141 0.00006 0.02111 0.00111 0.02222 3.03364 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.025278 0.001800 NO RMS Displacement 0.008784 0.001200 NO Predicted change in Energy=-2.450686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005535 0.016701 0.000634 2 7 0 0.012285 -0.032123 1.328994 3 1 0 0.847556 0.176302 1.861817 4 1 0 -0.797980 -0.327911 1.860634 5 7 0 -1.054866 -0.349386 -0.716120 6 1 0 -1.018179 -0.253769 -1.724960 7 1 0 -1.888218 -0.749031 -0.304532 8 8 0 1.023083 0.434120 -0.702915 9 1 0 1.758881 0.791718 -0.174888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329376 0.000000 3 H 2.053592 1.012432 0.000000 4 H 2.050932 1.013243 1.721052 0.000000 5 N 1.322441 2.328510 3.246739 2.589615 0.000000 6 H 2.018979 3.230730 4.065820 3.593113 1.014025 7 H 2.055229 2.606583 3.610231 2.460468 1.011729 8 O 1.314259 2.316840 2.583627 3.235543 2.220795 9 H 1.935104 2.447646 2.314610 3.454628 3.084190 6 7 8 9 6 H 0.000000 7 H 1.737776 0.000000 8 O 2.384223 3.167685 0.000000 9 H 3.347810 3.961319 0.973697 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003141 0.004390 -0.000582 2 7 0 1.096885 -0.742023 0.006555 3 1 0 2.020689 -0.335899 -0.075100 4 1 0 1.052268 -1.753549 0.045105 5 7 0 -1.220300 -0.512683 0.002696 6 1 0 -2.018993 0.111308 0.033836 7 1 0 -1.393951 -1.507861 -0.052640 8 8 0 0.036818 1.317994 -0.011708 9 1 0 0.928192 1.698662 0.081195 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6936356 10.0645002 5.1869624 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7882712788 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607958991 A.U. after 9 cycles Convg = 0.5145D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084722 -0.000069158 -0.000085128 2 7 0.000005317 -0.000012899 0.000062425 3 1 0.000012406 0.000017726 -0.000013556 4 1 -0.000014401 -0.000001834 -0.000009006 5 7 0.000084379 0.000000367 0.000042175 6 1 -0.000006345 0.000000519 -0.000013323 7 1 -0.000021058 0.000018228 -0.000001364 8 8 0.000038670 0.000079719 0.000012904 9 1 -0.000014247 -0.000032667 0.000004873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085128 RMS 0.000040114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063730 RMS 0.000024162 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -2.60D-06 DEPred=-2.45D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 4.71D-02 DXNew= 8.7974D-01 1.4121D-01 Trust test= 1.06D+00 RLast= 4.71D-02 DXMaxT set to 5.23D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.02463 0.02654 0.02688 0.02752 Eigenvalues --- 0.02855 0.13696 0.16001 0.16029 0.16129 Eigenvalues --- 0.16292 0.25208 0.26173 0.39416 0.41980 Eigenvalues --- 0.43831 0.44095 0.49867 0.59821 0.63133 Eigenvalues --- 0.64703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.71452933D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38864 0.05708 -0.44741 0.00209 -0.00040 Iteration 1 RMS(Cart)= 0.00794260 RMS(Int)= 0.00007725 Iteration 2 RMS(Cart)= 0.00008187 RMS(Int)= 0.00001801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001801 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51216 0.00004 -0.00011 0.00010 -0.00001 2.51214 R2 2.49905 -0.00006 0.00019 -0.00020 -0.00001 2.49904 R3 2.48359 0.00003 0.00010 -0.00013 -0.00003 2.48356 R4 1.91322 0.00001 -0.00007 -0.00003 -0.00009 1.91313 R5 1.91475 0.00000 -0.00002 0.00001 -0.00002 1.91473 R6 1.91623 0.00001 -0.00006 0.00005 -0.00001 1.91622 R7 1.91189 0.00001 -0.00007 0.00003 -0.00004 1.91185 R8 1.84002 -0.00002 0.00007 -0.00027 -0.00020 1.83982 A1 2.14367 0.00001 -0.00013 0.00010 -0.00003 2.14364 A2 2.13659 -0.00005 0.00039 -0.00006 0.00033 2.13691 A3 2.00293 0.00004 -0.00027 -0.00003 -0.00030 2.00263 A4 2.12866 -0.00002 0.00056 -0.00007 0.00044 2.12911 A5 2.12268 0.00000 0.00011 0.00003 0.00009 2.12277 A6 2.03053 0.00002 -0.00009 0.00005 -0.00009 2.03044 A7 2.07649 0.00001 -0.00011 0.00017 0.00004 2.07653 A8 2.14414 0.00000 -0.00001 0.00013 0.00010 2.14424 A9 2.06211 -0.00001 0.00034 -0.00029 0.00003 2.06214 A10 2.00180 -0.00002 0.00045 0.00002 0.00048 2.00228 D1 3.04943 0.00002 0.01557 0.00079 0.01635 3.06578 D2 -0.03497 0.00000 0.00530 0.00039 0.00569 -0.02928 D3 -0.09196 0.00000 0.01561 0.00033 0.01594 -0.07602 D4 3.10683 -0.00001 0.00534 -0.00006 0.00528 3.11210 D5 3.09987 -0.00001 0.00641 0.00023 0.00664 3.10651 D6 -0.07474 0.00001 0.01300 0.00056 0.01357 -0.06118 D7 -0.04191 0.00001 0.00637 0.00065 0.00702 -0.03489 D8 3.06666 0.00003 0.01296 0.00099 0.01395 3.08061 D9 -0.10815 0.00003 0.01886 0.00079 0.01966 -0.08849 D10 3.03364 0.00002 0.01890 0.00037 0.01928 3.05291 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.022869 0.001800 NO RMS Displacement 0.007942 0.001200 NO Predicted change in Energy=-1.047165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005973 0.017565 0.000574 2 7 0 0.013005 -0.034585 1.328784 3 1 0 0.843907 0.188404 1.862449 4 1 0 -0.794307 -0.338798 1.860144 5 7 0 -1.054753 -0.349877 -0.716283 6 1 0 -1.016983 -0.257054 -1.725338 7 1 0 -1.891071 -0.742518 -0.304027 8 8 0 1.020449 0.440237 -0.703018 9 1 0 1.762753 0.783248 -0.174620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329369 0.000000 3 H 2.053792 1.012384 0.000000 4 H 2.050967 1.013234 1.720957 0.000000 5 N 1.322436 2.328479 3.247232 2.589581 0.000000 6 H 2.018992 3.230793 4.066148 3.593319 1.014018 7 H 2.055262 2.606289 3.611141 2.459576 1.011707 8 O 1.314243 2.317028 2.583836 3.235743 2.220566 9 H 1.935292 2.447589 2.312524 3.455114 3.084755 6 7 8 9 6 H 0.000000 7 H 1.737765 0.000000 8 O 2.383795 3.167814 0.000000 9 H 3.348715 3.961709 0.973590 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003096 0.004384 -0.000632 2 7 0 1.097198 -0.741632 0.005371 3 1 0 2.021633 -0.334418 -0.061839 4 1 0 1.052960 -1.753384 0.037665 5 7 0 -1.220044 -0.513174 0.002105 6 1 0 -2.019085 0.110590 0.028288 7 1 0 -1.393109 -1.508946 -0.043029 8 8 0 0.035951 1.318016 -0.009548 9 1 0 0.928491 1.699365 0.066756 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6949192 10.0645588 5.1865720 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7895923336 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4085912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607960058 A.U. after 9 cycles Convg = 0.4647D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060934 0.000011510 -0.000065131 2 7 -0.000013100 -0.000017039 0.000028429 3 1 0.000030142 0.000012124 -0.000001285 4 1 -0.000011940 -0.000011574 -0.000008125 5 7 0.000046978 -0.000001692 0.000033636 6 1 -0.000003079 -0.000003842 -0.000010533 7 1 -0.000019615 -0.000000168 -0.000005219 8 8 0.000005472 0.000010212 -0.000005721 9 1 0.000026075 0.000000470 0.000033947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065131 RMS 0.000024829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051036 RMS 0.000019731 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.07D-06 DEPred=-1.05D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 4.26D-02 DXNew= 8.7974D-01 1.2773D-01 Trust test= 1.02D+00 RLast= 4.26D-02 DXMaxT set to 5.23D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.02298 0.02650 0.02690 0.02753 Eigenvalues --- 0.02955 0.12590 0.16002 0.16031 0.16170 Eigenvalues --- 0.16259 0.25178 0.26089 0.40362 0.42189 Eigenvalues --- 0.43852 0.44095 0.49297 0.59605 0.62871 Eigenvalues --- 0.64651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.73825990D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02787 0.53749 -0.45662 -0.18018 0.07144 Iteration 1 RMS(Cart)= 0.00520665 RMS(Int)= 0.00003371 Iteration 2 RMS(Cart)= 0.00003486 RMS(Int)= 0.00001050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51214 0.00002 -0.00001 0.00001 0.00000 2.51215 R2 2.49904 -0.00003 0.00002 -0.00003 -0.00001 2.49903 R3 2.48356 0.00002 0.00006 -0.00006 0.00000 2.48356 R4 1.91313 0.00003 0.00001 0.00001 0.00002 1.91315 R5 1.91473 0.00001 -0.00001 0.00001 0.00000 1.91473 R6 1.91622 0.00001 -0.00002 0.00002 0.00000 1.91622 R7 1.91185 0.00002 -0.00002 0.00003 0.00001 1.91186 R8 1.83982 0.00003 -0.00003 0.00004 0.00001 1.83983 A1 2.14364 0.00000 -0.00003 0.00000 -0.00004 2.14360 A2 2.13691 -0.00005 0.00014 -0.00007 0.00007 2.13698 A3 2.00263 0.00005 -0.00011 0.00008 -0.00003 2.00260 A4 2.12911 -0.00002 0.00028 -0.00009 0.00016 2.12927 A5 2.12277 0.00000 0.00006 0.00002 0.00005 2.12281 A6 2.03044 0.00002 -0.00001 0.00006 0.00002 2.03046 A7 2.07653 0.00001 -0.00003 0.00009 0.00004 2.07656 A8 2.14424 0.00000 0.00002 0.00008 0.00008 2.14432 A9 2.06214 -0.00001 0.00014 -0.00017 -0.00003 2.06210 A10 2.00228 -0.00002 0.00026 -0.00005 0.00021 2.00249 D1 3.06578 0.00000 0.01014 0.00018 0.01032 3.07610 D2 -0.02928 0.00000 0.00327 0.00033 0.00361 -0.02568 D3 -0.07602 0.00001 0.01043 0.00015 0.01057 -0.06544 D4 3.11210 0.00001 0.00356 0.00030 0.00386 3.11597 D5 3.10651 0.00001 0.00439 0.00028 0.00467 3.11118 D6 -0.06118 0.00001 0.00888 0.00016 0.00904 -0.05213 D7 -0.03489 0.00000 0.00412 0.00031 0.00443 -0.03046 D8 3.08061 0.00000 0.00862 0.00019 0.00881 3.08941 D9 -0.08849 0.00001 0.01261 0.00004 0.01265 -0.07584 D10 3.05291 0.00002 0.01288 0.00001 0.01289 3.06580 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014809 0.001800 NO RMS Displacement 0.005206 0.001200 NO Predicted change in Energy=-3.271373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006354 0.018359 0.000508 2 7 0 0.013472 -0.036090 1.328614 3 1 0 0.841520 0.196240 1.862749 4 1 0 -0.791813 -0.345957 1.859784 5 7 0 -1.054730 -0.350157 -0.716379 6 1 0 -1.016246 -0.259328 -1.725589 7 1 0 -1.892931 -0.738329 -0.303700 8 8 0 1.018793 0.444271 -0.702987 9 1 0 1.765316 0.777613 -0.174336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329370 0.000000 3 H 2.053893 1.012394 0.000000 4 H 2.050995 1.013234 1.720978 0.000000 5 N 1.322431 2.328453 3.247494 2.589548 0.000000 6 H 2.019010 3.230838 4.066326 3.593435 1.014019 7 H 2.055308 2.606139 3.611668 2.459081 1.011713 8 O 1.314242 2.317072 2.583785 3.235823 2.220539 9 H 1.935421 2.447433 2.311083 3.455280 3.085180 6 7 8 9 6 H 0.000000 7 H 1.737753 0.000000 8 O 2.383727 3.167982 0.000000 9 H 3.349436 3.962018 0.973594 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003114 0.004392 -0.000486 2 7 0 1.096757 -0.742255 0.004605 3 1 0 2.021842 -0.335066 -0.053335 4 1 0 1.051948 -1.754109 0.032620 5 7 0 -1.220332 -0.512520 0.001706 6 1 0 -2.019115 0.111708 0.024509 7 1 0 -1.393848 -1.508494 -0.036893 8 8 0 0.036588 1.318012 -0.008167 9 1 0 0.930183 1.698938 0.057173 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6950179 10.0649698 5.1863157 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7893667745 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4085912. SCF Done: E(RB3LYP) = -225.607960459 A.U. after 8 cycles Convg = 0.3517D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010507 -0.000004848 -0.000031451 2 7 -0.000009517 -0.000003314 0.000022266 3 1 0.000004852 0.000004397 -0.000003177 4 1 -0.000003719 -0.000011676 -0.000005060 5 7 0.000018925 0.000013819 0.000013705 6 1 0.000000130 -0.000003839 -0.000005980 7 1 -0.000005372 0.000000487 -0.000008042 8 8 0.000003313 0.000004391 0.000002965 9 1 0.000001894 0.000000584 0.000014775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031451 RMS 0.000010701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017173 RMS 0.000007558 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -4.01D-07 DEPred=-3.27D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.78D-02 DXMaxT set to 5.23D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.02242 0.02647 0.02691 0.02754 Eigenvalues --- 0.03025 0.11929 0.16003 0.16016 0.16144 Eigenvalues --- 0.16263 0.24722 0.25637 0.40807 0.42326 Eigenvalues --- 0.43839 0.44096 0.48904 0.59374 0.62647 Eigenvalues --- 0.63966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.67798109D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.28394 -0.15450 -0.08316 -0.02478 -0.02149 Iteration 1 RMS(Cart)= 0.00324128 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51215 0.00001 -0.00001 0.00001 0.00001 2.51215 R2 2.49903 -0.00001 0.00001 -0.00001 0.00000 2.49903 R3 2.48356 0.00000 0.00000 -0.00003 -0.00003 2.48353 R4 1.91315 0.00001 -0.00001 0.00000 -0.00001 1.91314 R5 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 R6 1.91622 0.00000 -0.00001 0.00000 0.00000 1.91622 R7 1.91186 0.00000 -0.00001 0.00000 0.00000 1.91186 R8 1.83983 0.00001 -0.00002 -0.00001 -0.00004 1.83979 A1 2.14360 0.00000 -0.00002 -0.00001 -0.00003 2.14357 A2 2.13698 -0.00002 0.00009 -0.00001 0.00008 2.13706 A3 2.00260 0.00002 -0.00007 0.00002 -0.00005 2.00255 A4 2.12927 -0.00001 0.00015 -0.00003 0.00010 2.12937 A5 2.12281 0.00000 0.00003 0.00001 0.00003 2.12285 A6 2.03046 0.00001 -0.00001 0.00001 -0.00001 2.03045 A7 2.07656 0.00001 0.00001 0.00003 0.00004 2.07660 A8 2.14432 0.00000 0.00004 0.00003 0.00006 2.14438 A9 2.06210 -0.00001 0.00002 -0.00006 -0.00005 2.06205 A10 2.00249 -0.00001 0.00015 -0.00001 0.00014 2.00263 D1 3.07610 0.00000 0.00628 0.00023 0.00651 3.08261 D2 -0.02568 0.00001 0.00217 0.00038 0.00255 -0.02312 D3 -0.06544 0.00000 0.00632 0.00021 0.00653 -0.05891 D4 3.11597 0.00001 0.00221 0.00036 0.00258 3.11854 D5 3.11118 0.00000 0.00271 0.00029 0.00299 3.11417 D6 -0.05213 0.00000 0.00537 0.00007 0.00544 -0.04669 D7 -0.03046 0.00000 0.00267 0.00030 0.00297 -0.02749 D8 3.08941 0.00000 0.00533 0.00008 0.00542 3.09483 D9 -0.07584 0.00000 0.00764 0.00004 0.00768 -0.06816 D10 3.06580 0.00000 0.00768 0.00002 0.00770 3.07350 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009182 0.001800 NO RMS Displacement 0.003241 0.001200 NO Predicted change in Energy=-1.006144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006555 0.018818 0.000491 2 7 0 0.013758 -0.037000 1.328536 3 1 0 0.839956 0.201099 1.862988 4 1 0 -0.790217 -0.350488 1.859561 5 7 0 -1.054718 -0.350251 -0.716420 6 1 0 -1.015736 -0.260796 -1.725732 7 1 0 -1.894088 -0.735641 -0.303516 8 8 0 1.017785 0.446691 -0.702963 9 1 0 1.766843 0.774188 -0.174281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329373 0.000000 3 H 2.053947 1.012389 0.000000 4 H 2.051013 1.013231 1.720966 0.000000 5 N 1.322429 2.328436 3.247633 2.589525 0.000000 6 H 2.019029 3.230866 4.066429 3.593498 1.014018 7 H 2.055337 2.606064 3.611955 2.458816 1.011711 8 O 1.314228 2.317114 2.583804 3.235876 2.220487 9 H 1.935477 2.447406 2.310415 3.455426 3.085366 6 7 8 9 6 H 0.000000 7 H 1.737723 0.000000 8 O 2.383652 3.168039 0.000000 9 H 3.349767 3.962159 0.973575 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003108 0.004401 -0.000432 2 7 0 1.096716 -0.742325 0.004147 3 1 0 2.022054 -0.334943 -0.048010 4 1 0 1.051842 -1.754248 0.029341 5 7 0 -1.220345 -0.512463 0.001504 6 1 0 -2.019152 0.111810 0.022074 7 1 0 -1.393874 -1.508581 -0.033078 8 8 0 0.036574 1.318012 -0.007336 9 1 0 0.930589 1.698979 0.051399 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6952823 10.0650953 5.1862005 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7896913141 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4085912. SCF Done: E(RB3LYP) = -225.607960549 A.U. after 7 cycles Convg = 0.7684D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004306 -0.000005892 -0.000012484 2 7 -0.000006961 -0.000000219 0.000011947 3 1 0.000000940 0.000002096 -0.000001337 4 1 -0.000003252 -0.000010647 -0.000004241 5 7 0.000002779 0.000012595 0.000002664 6 1 0.000004516 -0.000001420 -0.000004249 7 1 -0.000000735 -0.000001051 -0.000005323 8 8 0.000001598 0.000000172 -0.000003567 9 1 0.000005420 0.000004366 0.000016591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016591 RMS 0.000006476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012113 RMS 0.000005175 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -9.05D-08 DEPred=-1.01D-07 R= 8.99D-01 Trust test= 8.99D-01 RLast= 1.71D-02 DXMaxT set to 5.23D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.02230 0.02638 0.02693 0.02756 Eigenvalues --- 0.03068 0.10838 0.15987 0.16004 0.16120 Eigenvalues --- 0.16261 0.24026 0.25536 0.40919 0.42298 Eigenvalues --- 0.43812 0.44096 0.48503 0.58983 0.62232 Eigenvalues --- 0.63821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.20921282D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.29607 -1.32062 -0.03067 0.06495 -0.00973 Iteration 1 RMS(Cart)= 0.00376411 RMS(Int)= 0.00001600 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51215 0.00001 0.00001 0.00000 0.00000 2.51215 R2 2.49903 0.00000 0.00000 0.00001 0.00001 2.49904 R3 2.48353 0.00000 -0.00003 0.00001 -0.00002 2.48351 R4 1.91314 0.00000 -0.00001 0.00000 -0.00001 1.91313 R5 1.91473 0.00000 -0.00001 0.00000 0.00000 1.91473 R6 1.91622 0.00000 0.00000 0.00000 0.00000 1.91621 R7 1.91186 0.00000 0.00000 0.00000 0.00000 1.91185 R8 1.83979 0.00001 -0.00004 0.00003 0.00000 1.83979 A1 2.14357 0.00000 -0.00003 0.00001 -0.00003 2.14355 A2 2.13706 -0.00001 0.00009 -0.00003 0.00006 2.13712 A3 2.00255 0.00001 -0.00006 0.00002 -0.00003 2.00251 A4 2.12937 -0.00001 0.00011 -0.00002 0.00008 2.12945 A5 2.12285 0.00000 0.00004 0.00000 0.00003 2.12288 A6 2.03045 0.00001 -0.00001 0.00002 0.00000 2.03045 A7 2.07660 0.00000 0.00004 -0.00001 0.00003 2.07663 A8 2.14438 0.00000 0.00007 -0.00002 0.00004 2.14443 A9 2.06205 0.00000 -0.00007 0.00004 -0.00003 2.06202 A10 2.00263 -0.00001 0.00015 -0.00006 0.00010 2.00272 D1 3.08261 0.00000 0.00745 0.00015 0.00760 3.09021 D2 -0.02312 0.00001 0.00296 0.00021 0.00318 -0.01995 D3 -0.05891 0.00000 0.00750 0.00006 0.00756 -0.05135 D4 3.11854 0.00001 0.00301 0.00012 0.00313 3.12167 D5 3.11417 0.00000 0.00347 0.00007 0.00354 3.11771 D6 -0.04669 0.00000 0.00623 -0.00009 0.00613 -0.04056 D7 -0.02749 0.00000 0.00342 0.00016 0.00358 -0.02391 D8 3.09483 0.00000 0.00618 0.00000 0.00618 3.10101 D9 -0.06816 0.00000 0.00876 0.00003 0.00879 -0.05937 D10 3.07350 0.00000 0.00881 -0.00006 0.00875 3.08225 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010664 0.001800 NO RMS Displacement 0.003764 0.001200 NO Predicted change in Energy=-4.297377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006787 0.019337 0.000467 2 7 0 0.014093 -0.038021 1.328439 3 1 0 0.838114 0.206742 1.863236 4 1 0 -0.788314 -0.355784 1.859292 5 7 0 -1.054739 -0.350302 -0.716467 6 1 0 -1.015131 -0.262529 -1.725901 7 1 0 -1.895431 -0.732508 -0.303295 8 8 0 1.016651 0.449448 -0.702917 9 1 0 1.768572 0.770239 -0.174191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329374 0.000000 3 H 2.053992 1.012386 0.000000 4 H 2.051031 1.013229 1.720964 0.000000 5 N 1.322433 2.328425 3.247777 2.589506 0.000000 6 H 2.019048 3.230898 4.066526 3.593571 1.014017 7 H 2.055363 2.605984 3.612245 2.458539 1.011710 8 O 1.314218 2.317144 2.583780 3.235924 2.220459 9 H 1.935525 2.447320 2.309629 3.455523 3.085572 6 7 8 9 6 H 0.000000 7 H 1.737704 0.000000 8 O 2.383599 3.168112 0.000000 9 H 3.350137 3.962301 0.973573 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003109 0.004409 -0.000386 2 7 0 1.096551 -0.742563 0.003629 3 1 0 2.022206 -0.335102 -0.041811 4 1 0 1.051457 -1.754553 0.025432 5 7 0 -1.220451 -0.512219 0.001304 6 1 0 -2.019181 0.112234 0.019197 7 1 0 -1.394134 -1.508457 -0.028701 8 8 0 0.036786 1.318008 -0.006392 9 1 0 0.931325 1.698827 0.044799 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6954503 10.0652627 5.1860689 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7897679230 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4085912. SCF Done: E(RB3LYP) = -225.607960605 A.U. after 7 cycles Convg = 0.8084D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001640 -0.000000292 0.000003549 2 7 -0.000003243 -0.000000705 0.000002083 3 1 -0.000005851 -0.000002077 0.000001714 4 1 -0.000002419 -0.000007195 -0.000002375 5 7 -0.000003266 0.000008493 -0.000004589 6 1 0.000007088 0.000000967 -0.000002442 7 1 0.000003709 -0.000001659 -0.000004938 8 8 0.000006630 0.000000698 0.000000718 9 1 -0.000001008 0.000001771 0.000006280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008493 RMS 0.000003972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003760 RMS 0.000001595 Search for a local minimum. Step number 12 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -5.54D-08 DEPred=-4.30D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.97D-02 DXMaxT set to 5.23D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.02260 0.02613 0.02694 0.02759 Eigenvalues --- 0.03104 0.09002 0.16002 0.16005 0.16144 Eigenvalues --- 0.16264 0.23407 0.25500 0.41151 0.42567 Eigenvalues --- 0.43820 0.44097 0.48381 0.58729 0.62019 Eigenvalues --- 0.64079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.79529610D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.14874 0.59747 -0.89892 0.09422 0.05849 Iteration 1 RMS(Cart)= 0.00177723 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51215 0.00000 0.00000 -0.00001 0.00000 2.51215 R2 2.49904 0.00000 0.00000 0.00001 0.00001 2.49904 R3 2.48351 0.00000 -0.00002 0.00001 -0.00001 2.48350 R4 1.91313 0.00000 -0.00001 0.00000 -0.00001 1.91312 R5 1.91473 0.00000 0.00000 0.00000 0.00000 1.91472 R6 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621 R7 1.91185 0.00000 0.00000 0.00000 -0.00001 1.91185 R8 1.83979 0.00000 -0.00002 0.00000 -0.00002 1.83977 A1 2.14355 0.00000 -0.00002 0.00000 -0.00001 2.14353 A2 2.13712 0.00000 0.00004 0.00001 0.00005 2.13718 A3 2.00251 0.00000 -0.00002 -0.00002 -0.00004 2.00247 A4 2.12945 0.00000 0.00004 0.00002 0.00006 2.12951 A5 2.12288 0.00000 0.00002 0.00000 0.00001 2.12289 A6 2.03045 0.00000 -0.00001 -0.00002 -0.00002 2.03043 A7 2.07663 0.00000 0.00002 -0.00002 0.00000 2.07663 A8 2.14443 0.00000 0.00003 -0.00001 0.00002 2.14444 A9 2.06202 0.00000 -0.00004 0.00003 -0.00001 2.06201 A10 2.00272 0.00000 0.00006 0.00002 0.00008 2.00280 D1 3.09021 0.00000 0.00346 0.00012 0.00357 3.09379 D2 -0.01995 0.00000 0.00149 0.00009 0.00158 -0.01837 D3 -0.05135 0.00000 0.00345 0.00014 0.00359 -0.04776 D4 3.12167 0.00000 0.00149 0.00011 0.00160 3.12327 D5 3.11771 0.00000 0.00166 0.00012 0.00178 3.11949 D6 -0.04056 0.00000 0.00280 0.00000 0.00279 -0.03777 D7 -0.02391 0.00000 0.00166 0.00010 0.00176 -0.02214 D8 3.10101 0.00000 0.00280 -0.00003 0.00277 3.10378 D9 -0.05937 0.00000 0.00395 0.00009 0.00405 -0.05532 D10 3.08225 0.00000 0.00395 0.00012 0.00407 3.08632 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004986 0.001800 NO RMS Displacement 0.001777 0.001200 NO Predicted change in Energy=-2.968177D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3294 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3224 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3142 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0124 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0132 -DE/DX = 0.0 ! ! R6 R(5,6) 1.014 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0117 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9736 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.8163 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.4481 -DE/DX = 0.0 ! ! A3 A(5,1,8) 114.7356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.0088 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.632 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.3365 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.982 -DE/DX = 0.0 ! ! A8 A(1,5,7) 122.8665 -DE/DX = 0.0 ! ! A9 A(6,5,7) 118.1448 -DE/DX = 0.0 ! ! A10 A(1,8,9) 114.7477 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.0562 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -1.1429 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -2.9423 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 178.8587 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 178.6316 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -2.324 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) -1.3698 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) 177.6746 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) -3.4015 -DE/DX = 0.0 ! ! D10 D(5,1,8,9) 176.5999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006787 0.019337 0.000467 2 7 0 0.014093 -0.038021 1.328439 3 1 0 0.838114 0.206742 1.863236 4 1 0 -0.788314 -0.355784 1.859292 5 7 0 -1.054739 -0.350302 -0.716467 6 1 0 -1.015131 -0.262529 -1.725901 7 1 0 -1.895431 -0.732508 -0.303295 8 8 0 1.016651 0.449448 -0.702917 9 1 0 1.768572 0.770239 -0.174191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329374 0.000000 3 H 2.053992 1.012386 0.000000 4 H 2.051031 1.013229 1.720964 0.000000 5 N 1.322433 2.328425 3.247777 2.589506 0.000000 6 H 2.019048 3.230898 4.066526 3.593571 1.014017 7 H 2.055363 2.605984 3.612245 2.458539 1.011710 8 O 1.314218 2.317144 2.583780 3.235924 2.220459 9 H 1.935525 2.447320 2.309629 3.455523 3.085572 6 7 8 9 6 H 0.000000 7 H 1.737704 0.000000 8 O 2.383599 3.168112 0.000000 9 H 3.350137 3.962301 0.973573 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003109 0.004409 -0.000386 2 7 0 1.096551 -0.742563 0.003629 3 1 0 2.022206 -0.335102 -0.041811 4 1 0 1.051457 -1.754553 0.025432 5 7 0 -1.220451 -0.512219 0.001304 6 1 0 -2.019181 0.112234 0.019197 7 1 0 -1.394134 -1.508457 -0.028701 8 8 0 0.036786 1.318008 -0.006392 9 1 0 0.931325 1.698827 0.044799 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6954503 10.0652627 5.1860689 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.42973 -14.60140 -14.59186 -10.58511 -1.33943 Alpha occ. eigenvalues -- -1.18781 -1.13037 -0.89574 -0.83595 -0.79811 Alpha occ. eigenvalues -- -0.73515 -0.72101 -0.68426 -0.62645 -0.54518 Alpha occ. eigenvalues -- -0.50288 Alpha virt. eigenvalues -- -0.19410 -0.15916 -0.10704 -0.10006 -0.08646 Alpha virt. eigenvalues -- -0.04003 0.02131 0.11311 0.19448 0.32836 Alpha virt. eigenvalues -- 0.33263 0.34079 0.35575 0.43803 0.48060 Alpha virt. eigenvalues -- 0.49501 0.52878 0.56641 0.64716 0.65676 Alpha virt. eigenvalues -- 0.66910 0.69839 0.73442 0.75153 0.88587 Alpha virt. eigenvalues -- 0.96620 1.03388 1.07375 1.10400 1.14361 Alpha virt. eigenvalues -- 1.26210 1.41071 1.42424 1.48765 1.50413 Alpha virt. eigenvalues -- 1.55355 1.62089 1.80103 1.83000 1.91479 Alpha virt. eigenvalues -- 2.05374 2.08216 2.21285 2.25227 2.29243 Alpha virt. eigenvalues -- 2.34138 2.36445 2.51448 2.78546 2.84346 Alpha virt. eigenvalues -- 3.55005 3.61602 3.77029 4.02549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.018566 0.395506 -0.016864 -0.011549 0.423502 -0.012980 2 N 0.395506 6.863703 0.315419 0.310097 -0.092379 0.003368 3 H -0.016864 0.315419 0.305471 -0.014463 0.003128 -0.000087 4 H -0.011549 0.310097 -0.014463 0.303687 -0.001215 -0.000067 5 N 0.423502 -0.092379 0.003128 -0.001215 6.815712 0.309069 6 H -0.012980 0.003368 -0.000087 -0.000067 0.309069 0.289194 7 H -0.018993 -0.002177 -0.000020 0.001751 0.318017 -0.013379 8 O 0.417774 -0.067455 -0.001368 0.002059 -0.080818 0.000892 9 H -0.013172 -0.005210 0.003015 0.000040 0.005347 -0.000097 7 8 9 1 C -0.018993 0.417774 -0.013172 2 N -0.002177 -0.067455 -0.005210 3 H -0.000020 -0.001368 0.003015 4 H 0.001751 0.002059 0.000040 5 N 0.318017 -0.080818 0.005347 6 H -0.013379 0.000892 -0.000097 7 H 0.306698 0.002219 -0.000127 8 O 0.002219 7.993194 0.248194 9 H -0.000127 0.248194 0.289818 Mulliken atomic charges: 1 1 C 0.818209 2 N -0.720871 3 H 0.405771 4 H 0.409659 5 N -0.700365 6 H 0.424087 7 H 0.406011 8 O -0.514692 9 H 0.472193 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.818209 2 N 0.094558 5 N 0.129733 8 O -0.042499 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 243.7100 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4235 Y= -1.7642 Z= 0.0358 Tot= 2.2672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1254 YY= -12.4585 ZZ= -24.2971 XY= 2.9113 XZ= -0.0353 YZ= 0.2306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8350 YY= 2.5018 ZZ= -9.3368 XY= 2.9113 XZ= -0.0353 YZ= 0.2306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7989 YYY= -6.1847 ZZZ= -0.0156 XYY= 6.0905 XXY= -1.0869 XXZ= -0.2060 XZZ= 0.3310 YZZ= 1.6426 YYZ= 0.3497 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7860 YYYY= -78.9067 ZZZZ= -20.0397 XXXY= 1.8621 XXXZ= -0.8486 YYYX= 11.9259 YYYZ= 0.5854 ZZZX= -0.0360 ZZZY= 0.1254 XXYY= -24.6147 XXZZ= -28.6182 YYZZ= -24.4585 XXYZ= 0.4366 YYXZ= 0.6602 ZZXY= 0.7666 N-N= 1.327897679230D+02 E-N=-7.847547880539D+02 KE= 2.234876011399D+02 B after Tr= 0.010773 -0.034881 0.000302 Rot= 0.999764 0.014398 0.004767 0.015555 Ang= 2.49 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 O,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 Variables: B1=1.3293741 B2=1.01238649 B3=1.01322923 B4=1.32243308 B5=1.01401703 B6=1.01170953 B7=1.31421842 B8=0.97357263 A1=122.00875266 A2=121.63198362 A3=122.81630932 A4=118.9820238 A5=122.8665078 A6=122.44813555 A7=114.74766436 D1=-178.19908925 D2=177.05620601 D3=178.63162597 D4=-2.32397795 D5=-2.9422535 D6=-3.40147584 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C1H5N2O1(1+)\BESSELMAN\19-F eb-2013\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH5ON2(+1) OH protonated\\1,1\C,-0.0062465183,0.0197467028,-0.0001587369\N,0.014633 8319,-0.0376116594,1.3278132194\H,0.8386545913,0.2071517526,1.86260950 93\H,-0.7877728337,-0.3553739564,1.8586654889\N,-1.054197905,-0.349891 8179,-0.717092842\H,-1.0145901769,-0.2621196261,-1.7265272451\H,-1.894 8903064,-0.7320982056,-0.3039212767\O,1.0171914126,0.4498574158,-0.703 5431431\H,1.7691123409,0.7706487589,-0.174816844\\Version=EM64L-G09Rev C.01\State=1-A\HF=-225.6079606\RMSD=8.084e-09\RMSF=3.972e-06\Dipole=-0 .2324941,-0.1204632,0.8526868\Quadrupole=3.3146095,-5.3387836,2.024174 ,4.0060876,2.3465553,0.3181479\PG=C01 [X(C1H5N2O1)]\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 2 minutes 23.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 19 11:50:02 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: /tmp/webmo-5066/121599/Gau-26678.chk ------------------------ CH5ON2(+1) OH protonated ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0067873171,0.019336904,0.0004674387 N,0,0.0140930331,-0.0380214582,1.328439395 H,0,0.8381137925,0.2067419538,1.8632356849 H,0,-0.7883136325,-0.3557837552,1.8592916645 N,0,-1.0547387037,-0.3503016167,-0.7164666664 H,0,-1.0151309756,-0.2625294248,-1.7259010695 H,0,-1.8954311052,-0.7325080044,-0.3032951011 O,0,1.0166506139,0.4494476171,-0.7029169675 H,0,1.7685715422,0.7702389601,-0.1741906684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3294 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3224 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3142 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0124 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0132 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.014 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0117 calculate D2E/DX2 analytically ! ! R8 R(8,9) 0.9736 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.8163 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.4481 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 114.7356 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.0088 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.632 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 116.3365 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.982 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 122.8665 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 118.1448 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 114.7477 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 177.0562 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -1.1429 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -2.9423 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 178.8587 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 178.6316 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -2.324 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,6) -1.3698 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,7) 177.6746 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,9) -3.4015 calculate D2E/DX2 analytically ! ! D10 D(5,1,8,9) 176.5999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 6 0 -0.006787 0.019337 0.000467 2 7 0 0.014093 -0.038021 1.328439 3 1 0 0.838114 0.206742 1.863236 4 1 0 -0.788314 -0.355784 1.859292 5 7 0 -1.054739 -0.350302 -0.716467 6 1 0 -1.015131 -0.262529 -1.725901 7 1 0 -1.895431 -0.732508 -0.303295 8 8 0 1.016651 0.449448 -0.702917 9 1 0 1.768572 0.770239 -0.174191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.329374 0.000000 3 H 2.053992 1.012386 0.000000 4 H 2.051031 1.013229 1.720964 0.000000 5 N 1.322433 2.328425 3.247777 2.589506 0.000000 6 H 2.019048 3.230898 4.066526 3.593571 1.014017 7 H 2.055363 2.605984 3.612245 2.458539 1.011710 8 O 1.314218 2.317144 2.583780 3.235924 2.220459 9 H 1.935525 2.447320 2.309629 3.455523 3.085572 6 7 8 9 6 H 0.000000 7 H 1.737704 0.000000 8 O 2.383599 3.168112 0.000000 9 H 3.350137 3.962301 0.973573 0.000000 Stoichiometry CH5N2O(1+) Framework group C1[X(CH5N2O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003109 0.004409 -0.000386 2 7 0 1.096551 -0.742563 0.003629 3 1 0 2.022206 -0.335102 -0.041811 4 1 0 1.051457 -1.754553 0.025432 5 7 0 -1.220451 -0.512219 0.001304 6 1 0 -2.019181 0.112234 0.019197 7 1 0 -1.394134 -1.508457 -0.028701 8 8 0 0.036786 1.318008 -0.006392 9 1 0 0.931325 1.698827 0.044799 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6954503 10.0652627 5.1860689 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7897679230 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 70 RedAO= T NBF= 70 NBsUse= 70 1.00D-06 NBFU= 70 Initial guess read from the checkpoint file: /tmp/webmo-5066/121599/Gau-26678.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4085912. SCF Done: E(RB3LYP) = -225.607960605 A.U. after 1 cycles Convg = 0.3951D-08 -V/T = 2.0095 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 70 NOA= 16 NOB= 16 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111 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=3911566. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5. 27 vectors produced by pass 0 Test12= 2.88D-15 3.33D-09 XBig12= 2.56D+01 4.12D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.88D-15 3.33D-09 XBig12= 1.35D+00 3.43D-01. 27 vectors produced by pass 2 Test12= 2.88D-15 3.33D-09 XBig12= 1.01D-02 2.52D-02. 27 vectors produced by pass 3 Test12= 2.88D-15 3.33D-09 XBig12= 1.22D-05 5.96D-04. 27 vectors produced by pass 4 Test12= 2.88D-15 3.33D-09 XBig12= 8.95D-09 2.04D-05. 9 vectors produced by pass 5 Test12= 2.88D-15 3.33D-09 XBig12= 3.32D-12 3.36D-07. 2 vectors produced by pass 6 Test12= 2.88D-15 3.33D-09 XBig12= 1.29D-15 6.51D-09. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 24.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.42973 -14.60140 -14.59186 -10.58511 -1.33943 Alpha occ. eigenvalues -- -1.18781 -1.13037 -0.89574 -0.83595 -0.79811 Alpha occ. eigenvalues -- -0.73515 -0.72101 -0.68426 -0.62645 -0.54518 Alpha occ. eigenvalues -- -0.50289 Alpha virt. eigenvalues -- -0.19410 -0.15916 -0.10704 -0.10006 -0.08646 Alpha virt. eigenvalues -- -0.04003 0.02131 0.11311 0.19448 0.32836 Alpha virt. eigenvalues -- 0.33263 0.34079 0.35575 0.43803 0.48060 Alpha virt. eigenvalues -- 0.49501 0.52878 0.56641 0.64716 0.65676 Alpha virt. eigenvalues -- 0.66910 0.69839 0.73442 0.75153 0.88587 Alpha virt. eigenvalues -- 0.96620 1.03388 1.07375 1.10400 1.14361 Alpha virt. eigenvalues -- 1.26210 1.41071 1.42424 1.48765 1.50413 Alpha virt. eigenvalues -- 1.55355 1.62089 1.80103 1.83000 1.91479 Alpha virt. eigenvalues -- 2.05374 2.08216 2.21285 2.25227 2.29243 Alpha virt. eigenvalues -- 2.34138 2.36445 2.51448 2.78546 2.84346 Alpha virt. eigenvalues -- 3.55005 3.61602 3.77029 4.02549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.018566 0.395506 -0.016864 -0.011549 0.423502 -0.012980 2 N 0.395506 6.863703 0.315419 0.310097 -0.092379 0.003368 3 H -0.016864 0.315419 0.305471 -0.014463 0.003128 -0.000087 4 H -0.011549 0.310097 -0.014463 0.303687 -0.001215 -0.000067 5 N 0.423502 -0.092379 0.003128 -0.001215 6.815713 0.309069 6 H -0.012980 0.003368 -0.000087 -0.000067 0.309069 0.289194 7 H -0.018993 -0.002177 -0.000020 0.001751 0.318017 -0.013379 8 O 0.417774 -0.067455 -0.001368 0.002059 -0.080818 0.000892 9 H -0.013172 -0.005210 0.003015 0.000040 0.005347 -0.000097 7 8 9 1 C -0.018993 0.417774 -0.013172 2 N -0.002177 -0.067455 -0.005210 3 H -0.000020 -0.001368 0.003015 4 H 0.001751 0.002059 0.000040 5 N 0.318017 -0.080818 0.005347 6 H -0.013379 0.000892 -0.000097 7 H 0.306698 0.002219 -0.000127 8 O 0.002219 7.993195 0.248194 9 H -0.000127 0.248194 0.289818 Mulliken atomic charges: 1 1 C 0.818209 2 N -0.720871 3 H 0.405771 4 H 0.409659 5 N -0.700365 6 H 0.424087 7 H 0.406011 8 O -0.514693 9 H 0.472193 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.818209 2 N 0.094558 5 N 0.129733 8 O -0.042500 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 1.447268 2 N -0.727443 3 H 0.311258 4 H 0.303617 5 N -0.720338 6 H 0.332481 7 H 0.308043 8 O -0.640140 9 H 0.385254 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.447268 2 N -0.112567 3 H 0.000000 4 H 0.000000 5 N -0.079815 6 H 0.000000 7 H 0.000000 8 O -0.254887 9 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 243.7100 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4235 Y= -1.7642 Z= 0.0358 Tot= 2.2672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1254 YY= -12.4585 ZZ= -24.2971 XY= 2.9113 XZ= -0.0353 YZ= 0.2306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8350 YY= 2.5018 ZZ= -9.3368 XY= 2.9113 XZ= -0.0353 YZ= 0.2306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7989 YYY= -6.1847 ZZZ= -0.0156 XYY= 6.0905 XXY= -1.0869 XXZ= -0.2060 XZZ= 0.3310 YZZ= 1.6426 YYZ= 0.3497 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7860 YYYY= -78.9067 ZZZZ= -20.0397 XXXY= 1.8621 XXXZ= -0.8486 YYYX= 11.9260 YYYZ= 0.5854 ZZZX= -0.0360 ZZZY= 0.1254 XXYY= -24.6147 XXZZ= -28.6182 YYZZ= -24.4585 XXYZ= 0.4366 YYXZ= 0.6602 ZZXY= 0.7666 N-N= 1.327897679230D+02 E-N=-7.847547927865D+02 KE= 2.234876035622D+02 Exact polarizability: 33.524 0.663 28.666 -0.006 0.029 11.499 Approx polarizability: 47.002 0.311 40.076 0.020 -0.050 15.427 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 --- -13.0385 -10.6589 0.0011 0.0013 0.0015 3.7725 Low frequencies --- 52.8555 391.6829 480.2067 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 -- 52.4937 391.6822 480.2063 Red. masses -- 1.0548 1.2590 1.1879 Frc consts -- 0.0017 0.1138 0.1614 IR Inten -- 7.9349 26.0845 80.7543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 2 7 0.00 0.00 0.03 0.00 0.01 0.11 -0.02 -0.01 -0.02 3 1 -0.02 -0.01 -0.55 -0.02 -0.01 -0.58 0.00 -0.08 -0.11 4 1 0.00 0.01 0.28 0.00 -0.01 -0.54 -0.07 0.00 0.68 5 7 0.00 0.00 0.01 0.00 0.00 -0.08 0.02 -0.02 -0.09 6 1 0.00 -0.01 0.26 0.00 -0.01 0.28 -0.02 -0.08 0.52 7 1 0.00 0.01 -0.40 0.00 -0.02 0.52 0.08 -0.03 0.10 8 8 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.02 0.05 9 1 -0.03 -0.01 0.62 0.01 -0.01 -0.08 0.03 0.01 -0.45 4 5 6 A A A Frequencies -- 501.2225 506.6925 544.5779 Red. masses -- 1.6209 1.3881 2.9474 Frc consts -- 0.2399 0.2100 0.5150 IR Inten -- 308.6911 350.4440 12.0929 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.02 0.00 0.06 0.02 -0.15 0.01 0.00 2 7 -0.09 -0.05 0.05 -0.07 -0.04 -0.05 -0.06 0.17 0.00 3 1 -0.01 -0.27 -0.31 0.00 -0.17 0.39 -0.17 0.41 -0.01 4 1 -0.32 -0.05 -0.21 -0.22 -0.03 -0.04 0.22 0.16 0.03 5 7 0.08 -0.08 0.06 0.06 -0.06 -0.03 -0.11 -0.14 0.00 6 1 -0.08 -0.27 -0.32 -0.06 -0.22 0.20 -0.27 -0.35 -0.05 7 1 0.31 -0.11 -0.45 0.24 -0.11 0.49 0.14 -0.19 0.00 8 8 0.01 0.09 0.02 0.02 0.07 -0.05 0.24 -0.02 0.00 9 1 0.04 0.07 -0.36 -0.01 0.05 0.58 0.41 -0.41 -0.03 7 8 9 A A A Frequencies -- 619.6169 725.8256 1029.9553 Red. masses -- 1.0507 7.1577 4.0670 Frc consts -- 0.2377 2.2217 2.5419 IR Inten -- 0.5515 1.4519 9.1948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.68 0.02 0.03 0.01 2 7 0.00 0.00 0.04 0.00 -0.01 -0.14 -0.20 0.22 0.00 3 1 0.01 0.02 0.40 -0.03 0.03 -0.27 -0.08 -0.10 0.01 4 1 0.00 0.00 -0.39 0.03 -0.01 -0.32 -0.65 0.25 0.00 5 7 0.00 0.00 0.01 0.00 0.01 -0.17 0.22 0.06 0.00 6 1 0.00 -0.01 0.69 -0.02 -0.02 -0.03 0.37 0.24 0.00 7 1 -0.01 0.01 -0.45 0.03 0.01 -0.38 0.09 0.10 0.01 8 8 0.00 0.00 -0.03 0.00 0.00 -0.16 -0.01 -0.29 0.00 9 1 0.01 0.00 -0.11 -0.02 0.06 -0.36 -0.05 -0.24 0.00 10 11 12 A A A Frequencies -- 1058.7302 1118.3666 1211.9974 Red. masses -- 1.3765 1.6176 1.2682 Frc consts -- 0.9091 1.1921 1.0976 IR Inten -- 17.4507 3.2226 169.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.05 0.00 0.05 0.01 -0.01 2 7 -0.06 -0.07 0.00 0.12 0.04 0.00 -0.02 0.03 0.00 3 1 -0.28 0.42 -0.01 0.34 -0.43 0.01 -0.02 0.02 -0.01 4 1 0.47 -0.09 0.00 -0.34 0.06 0.00 -0.13 0.04 0.01 5 7 0.05 0.11 0.00 -0.11 0.08 0.00 -0.06 -0.05 0.00 6 1 -0.23 -0.25 0.00 -0.47 -0.37 0.00 -0.03 -0.01 0.00 7 1 0.56 0.03 -0.01 0.42 -0.01 0.00 -0.16 -0.04 0.01 8 8 -0.01 -0.06 0.00 -0.01 -0.09 0.00 0.08 -0.05 0.00 9 1 -0.12 0.20 -0.01 -0.03 -0.07 0.01 -0.34 0.91 -0.02 13 14 15 A A A Frequencies -- 1613.9463 1620.1849 1716.1877 Red. masses -- 2.3509 1.3072 1.4512 Frc consts -- 3.6079 2.0217 2.5184 IR Inten -- 109.1424 41.2320 174.5014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 0.00 -0.14 0.07 0.00 -0.02 0.13 0.00 2 7 0.00 -0.07 0.00 0.01 0.00 0.00 0.09 -0.08 0.00 3 1 0.01 -0.06 0.00 0.21 -0.44 0.01 -0.21 0.60 -0.01 4 1 0.44 -0.09 -0.01 0.44 -0.03 -0.01 -0.54 -0.05 0.02 5 7 0.03 -0.04 0.00 -0.01 -0.03 0.00 -0.05 -0.04 0.00 6 1 -0.17 -0.29 -0.01 0.37 0.46 0.01 0.24 0.34 0.01 7 1 -0.73 0.08 0.01 0.40 -0.10 0.00 0.27 -0.10 0.00 8 8 -0.02 -0.11 0.00 0.02 -0.03 0.00 0.00 -0.03 0.00 9 1 0.00 -0.16 0.00 -0.06 0.14 0.00 0.02 -0.08 0.00 16 17 18 A A A Frequencies -- 1766.7209 3571.2134 3586.4871 Red. masses -- 3.9734 1.0467 1.0504 Frc consts -- 7.3071 7.8648 7.9604 IR Inten -- 527.0700 301.4144 52.1371 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.15 0.05 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 3 1 -0.07 -0.14 0.00 -0.42 -0.19 0.02 -0.44 -0.20 0.02 4 1 0.41 0.03 -0.01 0.03 0.52 -0.01 0.03 0.52 -0.01 5 7 -0.22 -0.07 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 6 1 0.12 0.38 0.01 -0.43 0.34 0.01 0.44 -0.34 -0.01 7 1 0.46 -0.20 -0.01 -0.08 -0.45 -0.01 0.07 0.42 0.01 8 8 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 -0.35 0.01 0.01 0.00 0.00 0.04 0.02 0.00 19 20 21 A A A Frequencies -- 3679.9663 3690.1813 3730.2668 Red. masses -- 1.1063 1.1073 1.0679 Frc consts -- 8.8271 8.8837 8.7552 IR Inten -- 87.8049 170.4975 194.7626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.05 -0.07 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 1 0.66 0.30 -0.03 -0.09 -0.04 0.00 -0.06 -0.03 0.00 4 1 0.03 0.66 -0.01 -0.01 -0.12 0.00 0.00 -0.01 0.00 5 7 0.00 0.01 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 6 1 0.08 -0.06 0.00 0.48 -0.37 -0.01 0.01 -0.01 0.00 7 1 -0.02 -0.11 0.00 -0.13 -0.76 -0.02 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.00 9 1 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.91 -0.40 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 61.04019 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 168.73915 179.30393 347.99792 X 0.94525 0.32634 -0.00026 Y -0.32634 0.94525 0.00188 Z 0.00086 -0.00169 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51330 0.48306 0.24889 Rotational constants (GHZ): 10.69545 10.06526 5.18607 Zero-point vibrational energy 198678.9 (Joules/Mol) 47.48540 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.53 563.54 690.91 721.15 729.02 (Kelvin) 783.53 891.49 1044.30 1481.87 1523.27 1609.08 1743.79 2322.11 2331.08 2469.21 2541.91 5138.17 5160.15 5294.64 5309.34 5367.02 Zero-point correction= 0.075673 (Hartree/Particle) Thermal correction to Energy= 0.080890 Thermal correction to Enthalpy= 0.081835 Thermal correction to Gibbs Free Energy= 0.047928 Sum of electronic and zero-point Energies= -225.532288 Sum of electronic and thermal Energies= -225.527070 Sum of electronic and thermal Enthalpies= -225.526126 Sum of electronic and thermal Free Energies= -225.560033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.759 17.412 71.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.247 Rotational 0.889 2.981 23.869 Vibrational 48.982 11.450 9.247 Vibration 1 0.596 1.977 4.721 Vibration 2 0.759 1.488 0.994 Vibration 3 0.837 1.294 0.710 Vibration 4 0.857 1.247 0.655 Vibration 5 0.862 1.235 0.642 Vibration 6 0.900 1.152 0.556 Vibration 7 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.901240D-22 -22.045159 -50.760855 Total V=0 0.577884D+13 12.761840 29.385223 Vib (Bot) 0.130895D-33 -33.883076 -78.018665 Vib (Bot) 1 0.393708D+01 0.595175 1.370440 Vib (Bot) 2 0.457807D+00 -0.339318 -0.781308 Vib (Bot) 3 0.348219D+00 -0.458147 -1.054923 Vib (Bot) 4 0.327549D+00 -0.484724 -1.116119 Vib (Bot) 5 0.322433D+00 -0.491561 -1.131860 Vib (Bot) 6 0.289670D+00 -0.538096 -1.239011 Vib (Bot) 7 0.236113D+00 -0.626879 -1.443443 Vib (V=0) 0.839313D+01 0.923924 2.127413 Vib (V=0) 1 0.446870D+01 0.650182 1.497099 Vib (V=0) 2 0.117793D+01 0.071119 0.163757 Vib (V=0) 3 0.110931D+01 0.045052 0.103737 Vib (V=0) 4 0.109774D+01 0.040498 0.093250 Vib (V=0) 5 0.109495D+01 0.039393 0.090707 Vib (V=0) 6 0.107785D+01 0.032558 0.074967 Vib (V=0) 7 0.105295D+01 0.022406 0.051592 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187447D+08 7.272879 16.746423 Rotational 0.367314D+05 4.565038 10.511387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001674 -0.000000318 0.000003601 2 7 -0.000003232 -0.000000692 0.000002030 3 1 -0.000005856 -0.000002076 0.000001716 4 1 -0.000002418 -0.000007199 -0.000002373 5 7 -0.000003240 0.000008508 -0.000004574 6 1 0.000007087 0.000000965 -0.000002458 7 1 0.000003701 -0.000001661 -0.000004940 8 8 0.000006633 0.000000697 0.000000732 9 1 -0.000001000 0.000001777 0.000006265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008508 RMS 0.000003972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003771 RMS 0.000001595 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00016 0.00597 0.00897 0.01120 0.01925 Eigenvalues --- 0.04785 0.11420 0.11872 0.12331 0.13419 Eigenvalues --- 0.16756 0.25011 0.27863 0.46628 0.46785 Eigenvalues --- 0.47027 0.47440 0.50071 0.53987 0.55969 Eigenvalues --- 0.67812 Angle between quadratic step and forces= 78.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00125414 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51215 0.00000 0.00000 -0.00001 -0.00001 2.51215 R2 2.49904 0.00000 0.00000 0.00001 0.00001 2.49904 R3 2.48351 0.00000 0.00000 0.00000 0.00000 2.48352 R4 1.91313 0.00000 0.00000 -0.00001 -0.00001 1.91313 R5 1.91473 0.00000 0.00000 0.00000 0.00000 1.91472 R6 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621 R7 1.91185 0.00000 0.00000 0.00000 0.00000 1.91185 R8 1.83979 0.00000 0.00000 -0.00001 -0.00001 1.83978 A1 2.14355 0.00000 0.00000 0.00000 0.00000 2.14354 A2 2.13712 0.00000 0.00000 0.00003 0.00003 2.13716 A3 2.00251 0.00000 0.00000 -0.00003 -0.00003 2.00248 A4 2.12945 0.00000 0.00000 0.00004 0.00004 2.12949 A5 2.12288 0.00000 0.00000 0.00001 0.00001 2.12289 A6 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03044 A7 2.07663 0.00000 0.00000 -0.00001 -0.00001 2.07662 A8 2.14443 0.00000 0.00000 0.00000 0.00000 2.14443 A9 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 A10 2.00272 0.00000 0.00000 0.00004 0.00004 2.00276 D1 3.09021 0.00000 0.00000 0.00261 0.00261 3.09283 D2 -0.01995 0.00000 0.00000 0.00121 0.00121 -0.01874 D3 -0.05135 0.00000 0.00000 0.00259 0.00259 -0.04877 D4 3.12167 0.00000 0.00000 0.00119 0.00119 3.12286 D5 3.11771 0.00000 0.00000 0.00141 0.00141 3.11912 D6 -0.04056 0.00000 0.00000 0.00171 0.00171 -0.03885 D7 -0.02391 0.00000 0.00000 0.00144 0.00144 -0.02247 D8 3.10101 0.00000 0.00000 0.00174 0.00174 3.10274 D9 -0.05937 0.00000 0.00000 0.00278 0.00278 -0.05658 D10 3.08225 0.00000 0.00000 0.00276 0.00276 3.08501 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003536 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-5.387782D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3294 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3224 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3142 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0124 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0132 -DE/DX = 0.0 ! ! R6 R(5,6) 1.014 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0117 -DE/DX = 0.0 ! ! R8 R(8,9) 0.9736 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.8163 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.4481 -DE/DX = 0.0 ! ! A3 A(5,1,8) 114.7356 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.0088 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.632 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.3365 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.982 -DE/DX = 0.0 ! ! A8 A(1,5,7) 122.8665 -DE/DX = 0.0 ! ! A9 A(6,5,7) 118.1448 -DE/DX = 0.0 ! ! A10 A(1,8,9) 114.7477 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.0562 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -1.1429 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -2.9423 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 178.8587 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 178.6316 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -2.324 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) -1.3698 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) 177.6746 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) -3.4015 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 19 11:50:16 2013.