Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/54328/Gau-21212.inp" -scrdir="/scratch/webmo-13362/54328/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21213. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2017 ****************************************** %NProcShared=12 Will use up to 12 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- CH5ON2(+1) O-protonated urea C1 ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 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 1.32229 B2 1.03219 B3 1.0217 B4 1.32934 B5 1.05308 B6 1.02146 B7 1.31419 B8 1.02948 A1 122.11355 A2 118.77047 A3 122.79869 A4 120.45686 A5 121.45836 A6 114.72169 A7 112.9511 D1 174.202 D2 14.60999 D3 -161.64097 D4 7.50671 D5 -165.19856 D6 -159.0708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3223 estimate D2E/DX2 ! ! R2 R(1,5) 1.3293 estimate D2E/DX2 ! ! R3 R(1,8) 1.3142 estimate D2E/DX2 ! ! R4 R(2,3) 1.0322 estimate D2E/DX2 ! ! R5 R(2,4) 1.0217 estimate D2E/DX2 ! ! R6 R(5,6) 1.0531 estimate D2E/DX2 ! ! R7 R(5,7) 1.0215 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) 114.7217 estimate D2E/DX2 ! ! A3 A(5,1,8) 122.4793 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1136 estimate D2E/DX2 ! ! A5 A(1,2,4) 118.7705 estimate D2E/DX2 ! ! A6 A(3,2,4) 118.8672 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.4569 estimate D2E/DX2 ! ! A8 A(1,5,7) 121.4584 estimate D2E/DX2 ! ! A9 A(6,5,7) 117.2341 estimate D2E/DX2 ! ! A10 A(1,8,9) 112.9511 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 14.61 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -171.188 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -165.1986 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 9.0034 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -161.641 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 7.5067 estimate D2E/DX2 ! ! D7 D(8,1,5,6) 18.1529 estimate D2E/DX2 ! ! D8 D(8,1,5,7) -172.6994 estimate D2E/DX2 ! ! D9 D(2,1,8,9) -159.0708 estimate D2E/DX2 ! ! D10 D(5,1,8,9) 21.12 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 1.322285 3 1 0 0.874262 0.000000 1.870997 4 1 0 -0.890994 0.090473 1.814031 5 7 0 1.081287 -0.281855 -0.720091 6 1 0 1.135987 -0.000639 -1.733457 7 1 0 1.938994 -0.623067 -0.282712 8 8 0 -1.154134 0.304966 -0.549610 9 1 0 -1.235181 -0.023873 -1.521782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322285 0.000000 3 H 2.065179 1.032191 0.000000 4 H 2.023058 1.021700 1.768491 0.000000 5 N 1.329344 2.328073 2.614582 3.232692 0.000000 6 H 2.072520 3.260065 3.613943 4.086762 1.053083 7 H 2.056170 2.593053 2.482001 3.593647 1.021463 8 O 1.314192 2.220140 3.172811 2.387896 2.317441 9 H 1.960118 3.100800 3.995156 3.355472 2.464810 6 7 8 9 6 H 0.000000 7 H 1.771129 0.000000 8 O 2.596063 3.240358 0.000000 9 H 2.380711 3.459727 1.029477 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 0.003051 0.004475 -0.001570 2 7 0 1.219742 -0.513220 0.008094 3 1 0 1.392529 -1.512256 -0.185528 4 1 0 2.019281 0.112038 0.124977 5 7 0 -1.097077 -0.741350 0.023285 6 1 0 -2.023564 -0.335954 -0.270417 7 1 0 -1.052879 -1.751974 0.164960 8 8 0 -0.035257 1.317494 -0.041751 9 1 0 -0.930267 1.703326 0.289783 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6394185 10.0145281 5.1868275 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.1704632738 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.36D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.603510269 A.U. after 12 cycles NFock= 12 Conv=0.93D-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 -0.82325 -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 -- 0.33462 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 1.14664 Alpha virt. eigenvalues -- 1.26323 1.40519 1.43289 1.46446 1.55959 Alpha virt. eigenvalues -- 1.56881 1.65447 1.78676 1.81825 1.91175 Alpha virt. eigenvalues -- 1.99818 2.02999 2.11674 2.27936 2.33258 Alpha virt. eigenvalues -- 2.35205 2.35579 2.51841 2.77412 2.80577 Alpha virt. eigenvalues -- 3.54502 3.60852 3.74805 4.01900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.041146 0.422425 -0.018706 -0.013890 0.388132 -0.019021 2 N 0.422425 6.823711 0.312719 0.307034 -0.092131 0.002941 3 H -0.018706 0.312719 0.309128 -0.012651 -0.001701 -0.000043 4 H -0.013890 0.307034 -0.012651 0.291314 0.003469 -0.000086 5 N 0.388132 -0.092131 -0.001701 0.003469 6.883949 0.307886 6 H -0.019021 0.002941 -0.000043 -0.000086 0.307886 0.310737 7 H -0.012823 -0.000537 0.001473 -0.000066 0.308242 -0.013332 8 O 0.405302 -0.082239 0.002269 0.001277 -0.067563 -0.000389 9 H -0.013511 0.005218 -0.000123 -0.000128 -0.004147 0.001767 7 8 9 1 C -0.012823 0.405302 -0.013511 2 N -0.000537 -0.082239 0.005218 3 H 0.001473 0.002269 -0.000123 4 H -0.000066 0.001277 -0.000128 5 N 0.308242 -0.067563 -0.004147 6 H -0.013332 -0.000389 0.001767 7 H 0.305506 0.002103 0.000050 8 O 0.002103 8.021419 0.236786 9 H 0.000050 0.236786 0.301076 Mulliken charges: 1 1 C 0.820946 2 N -0.699143 3 H 0.407635 4 H 0.423727 5 N -0.726136 6 H 0.409539 7 H 0.409384 8 O -0.518965 9 H 0.473012 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.820946 2 N 0.132219 5 N 0.092788 8 O -0.045953 Electronic spatial extent (au): = 244.5288 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3582 Y= -1.7770 Z= 0.2359 Tot= 2.2490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3405 YY= -12.6081 ZZ= -23.8517 XY= -2.8272 XZ= 0.2312 YZ= 1.4664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5929 YY= 2.3254 ZZ= -8.9183 XY= -2.8272 XZ= 0.2312 YZ= 1.4664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4304 YYY= -6.1699 ZZZ= -0.0827 XYY= -5.9550 XXY= -1.2001 XXZ= -1.2910 XZZ= -0.6031 YZZ= 1.6924 YYZ= 2.2211 XYZ= 0.0285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.5941 YYYY= -80.2235 ZZZZ= -20.6428 XXXY= -1.6831 XXXZ= 5.4894 YYYX= -11.6573 YYYZ= 3.6957 ZZZX= 0.2272 ZZZY= 0.8357 XXYY= -25.1486 XXZZ= -27.7805 YYZZ= -23.7718 XXYZ= 2.7827 YYXZ= -4.2673 ZZXY= -0.9359 N-N= 1.321704632738D+02 E-N=-7.835110808454D+02 KE= 2.233016582651D+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 0.000474056 0.000360494 0.004110419 2 7 0.009630349 0.000227845 0.010630467 3 1 -0.015066108 -0.000459325 -0.007602239 4 1 0.006338526 -0.000067464 -0.002063492 5 7 0.005530211 0.006619505 -0.027666706 6 1 -0.000062763 -0.009408223 0.029723819 7 1 -0.005307946 0.002933464 -0.004015221 8 8 -0.004494510 -0.014526218 -0.042447602 9 1 0.002958185 0.014319922 0.039330555 ------------------------------------------------------------------- Cartesian Forces: Max 0.042447602 RMS 0.015166938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041950549 RMS 0.010589971 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 --- 0.02626 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 0.42449 Eigenvalues --- 0.42860 0.44068 0.44105 0.59661 0.61366 Eigenvalues --- 0.63401 RFO step: Lambda=-7.51559530D-03 EMin= 2.62642426D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350626 RMS(Int)= 0.00037666 Iteration 2 RMS(Cart)= 0.00039242 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 2.49876 0.00097 0.00000 0.00155 0.00155 2.50031 R2 2.51210 0.00116 0.00000 0.00192 0.00192 2.51402 R3 2.48346 0.00261 0.00000 0.00406 0.00406 2.48753 R4 1.95056 -0.01680 0.00000 -0.03889 -0.03889 1.91167 R5 1.93073 -0.00653 0.00000 -0.01456 -0.01456 1.91617 R6 1.99004 -0.03112 0.00000 -0.07740 -0.07740 1.91264 R7 1.93029 -0.00716 0.00000 -0.01596 -0.01596 1.91433 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 2.00227 0.00210 0.00000 0.00816 0.00815 2.01043 A3 2.13767 -0.00238 0.00000 -0.00926 -0.00926 2.12841 A4 2.13128 0.00125 0.00000 0.00752 0.00752 2.13881 A5 2.07294 0.00057 0.00000 0.00345 0.00345 2.07639 A6 2.07462 -0.00181 0.00000 -0.01080 -0.01080 2.06383 A7 2.10237 0.00178 0.00000 0.01078 0.01078 2.11315 A8 2.11985 0.00025 0.00000 0.00166 0.00165 2.12150 A9 2.04612 -0.00198 0.00000 -0.01166 -0.01167 2.03445 A10 1.97137 0.00134 0.00000 0.00803 0.00803 1.97940 D1 0.25499 -0.00040 0.00000 -0.01131 -0.01130 0.24369 D2 -2.98779 -0.00034 0.00000 -0.00983 -0.00982 -2.99762 D3 -2.88326 -0.00052 0.00000 -0.01513 -0.01514 -2.89840 D4 0.15714 -0.00047 0.00000 -0.01365 -0.01366 0.14348 D5 -2.82117 -0.00056 0.00000 -0.01653 -0.01652 -2.83769 D6 0.13102 -0.00044 0.00000 -0.01287 -0.01286 0.11816 D7 0.31683 -0.00042 0.00000 -0.01239 -0.01240 0.30443 D8 -3.01417 -0.00029 0.00000 -0.00872 -0.00873 -3.02291 D9 -2.77631 -0.00061 0.00000 -0.01706 -0.01706 -2.79337 D10 0.36861 -0.00075 0.00000 -0.02088 -0.02088 0.34774 Item Value Threshold Converged? Maximum Force 0.041951 0.000450 NO RMS Force 0.010590 0.000300 NO Maximum Displacement 0.054936 0.001800 NO RMS Displacement 0.023454 0.001200 NO Predicted change in Energy=-3.832723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000344 -0.001351 -0.004633 2 7 0 0.001267 -0.000925 1.318474 3 1 0 0.854672 -0.006364 1.861639 4 1 0 -0.880257 0.093359 1.810619 5 7 0 1.081434 -0.278349 -0.727741 6 1 0 1.134781 -0.024853 -1.706155 7 1 0 1.938815 -0.602287 -0.296268 8 8 0 -1.155230 0.292914 -0.563562 9 1 0 -1.224918 -0.006141 -1.492712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.323108 0.000000 3 H 2.052814 1.011611 0.000000 4 H 2.019494 1.013992 1.738540 0.000000 5 N 1.330360 2.330391 2.613482 3.229500 0.000000 6 H 2.045541 3.230140 3.578821 4.054880 1.012126 7 H 2.050978 2.592898 2.487379 3.587487 1.013019 8 O 1.316342 2.228427 3.163996 2.398368 2.314294 9 H 1.927170 3.066973 3.946690 3.322753 2.445104 6 7 8 9 6 H 0.000000 7 H 1.722696 0.000000 8 O 2.578884 3.232019 0.000000 9 H 2.369407 3.434541 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 0.004252 0.004536 -0.002429 2 7 0 1.224659 -0.506464 0.007631 3 1 0 1.406300 -1.485270 -0.172096 4 1 0 2.017173 0.116814 0.115455 5 7 0 -1.093245 -0.746984 0.021542 6 1 0 -1.992529 -0.366997 -0.245475 7 1 0 -1.045747 -1.750631 0.150556 8 8 0 -0.052383 1.319191 -0.037502 9 1 0 -0.911531 1.679479 0.261942 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6467687 10.0506868 5.1934157 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6922319271 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.38D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000130 -0.000060 -0.003924 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607600601 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000358078 0.000196660 0.002392287 2 7 -0.000287230 0.000213947 -0.002420483 3 1 0.000335100 -0.000616602 0.000459707 4 1 -0.000132414 0.000476729 0.000237115 5 7 -0.000785975 0.000782275 0.000468016 6 1 0.000037443 -0.000550709 -0.001169076 7 1 0.000369324 0.000183908 0.000311949 8 8 0.000956223 -0.002731828 -0.003152365 9 1 -0.000134392 0.002045620 0.002872850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152365 RMS 0.001319933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003345349 RMS 0.000881810 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 TightC=F 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 0.40443 0.40704 Eigenvalues --- 0.43068 0.44083 0.44527 0.59668 0.61533 Eigenvalues --- 0.63495 RFO step: Lambda=-1.38724454D-04 EMin= 2.60979964D-02 Quartic linear search produced a step of 0.03684. Iteration 1 RMS(Cart)= 0.01183551 RMS(Int)= 0.00016319 Iteration 2 RMS(Cart)= 0.00016844 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50031 -0.00172 0.00006 -0.00295 -0.00289 2.49742 R2 2.51402 -0.00018 0.00007 -0.00036 -0.00029 2.51372 R3 2.48753 -0.00075 0.00015 -0.00133 -0.00118 2.48634 R4 1.91167 0.00053 -0.00143 0.00230 0.00087 1.91254 R5 1.91617 0.00027 -0.00054 0.00101 0.00048 1.91664 R6 1.91264 0.00099 -0.00285 0.00463 0.00178 1.91442 R7 1.91433 0.00039 -0.00059 0.00131 0.00072 1.91505 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 2.01043 0.00009 0.00030 0.00012 0.00042 2.01085 A3 2.12841 -0.00047 -0.00034 -0.00167 -0.00201 2.12640 A4 2.13881 0.00019 0.00028 0.00106 0.00133 2.14014 A5 2.07639 0.00003 0.00013 0.00017 0.00029 2.07668 A6 2.06383 -0.00020 -0.00040 -0.00084 -0.00124 2.06259 A7 2.11315 0.00050 0.00040 0.00345 0.00382 2.11697 A8 2.12150 -0.00034 0.00006 -0.00167 -0.00164 2.11986 A9 2.03445 -0.00010 -0.00043 0.00038 -0.00008 2.03437 A10 1.97940 0.00138 0.00030 0.00867 0.00896 1.98836 D1 0.24369 -0.00050 -0.00042 -0.01775 -0.01817 0.22552 D2 -2.99762 -0.00037 -0.00036 -0.01311 -0.01347 -3.01109 D3 -2.89840 -0.00051 -0.00056 -0.01771 -0.01827 -2.91667 D4 0.14348 -0.00038 -0.00050 -0.01307 -0.01357 0.12991 D5 -2.83769 -0.00064 -0.00061 -0.02304 -0.02365 -2.86134 D6 0.11816 -0.00025 -0.00047 -0.00887 -0.00934 0.10882 D7 0.30443 -0.00063 -0.00046 -0.02309 -0.02355 0.28088 D8 -3.02291 -0.00024 -0.00032 -0.00892 -0.00924 -3.03214 D9 -2.79337 -0.00072 -0.00063 -0.02446 -0.02508 -2.81845 D10 0.34774 -0.00073 -0.00077 -0.02441 -0.02518 0.32255 Item Value Threshold Converged? Maximum Force 0.003345 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.031267 0.001800 NO RMS Displacement 0.011839 0.001200 NO Predicted change in Energy=-8.184776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000236 -0.003532 -0.003017 2 7 0 0.000792 -0.001545 1.318559 3 1 0 0.853482 -0.016965 1.863507 4 1 0 -0.880267 0.100181 1.810575 5 7 0 1.082177 -0.274897 -0.727023 6 1 0 1.128742 -0.041399 -1.711713 7 1 0 1.943898 -0.585980 -0.293838 8 8 0 -1.155787 0.283177 -0.563029 9 1 0 -1.222579 0.006963 -1.494360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.321578 0.000000 3 H 2.052542 1.012070 0.000000 4 H 2.018496 1.014245 1.738508 0.000000 5 N 1.330204 2.329919 2.613365 3.229748 0.000000 6 H 2.048333 3.233638 3.585884 4.057423 1.013067 7 H 2.050239 2.591727 2.483329 3.588214 1.013403 8 O 1.315717 2.226907 3.164699 2.396538 2.312319 9 H 1.928298 3.067446 3.947894 3.323923 2.445435 6 7 8 9 6 H 0.000000 7 H 1.723780 0.000000 8 O 2.577576 3.230471 0.000000 9 H 2.361842 3.437937 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 1.226855 -0.500031 0.007284 3 1 0 1.413826 -1.480668 -0.159085 4 1 0 2.016986 0.128369 0.104754 5 7 0 -1.089404 -0.751637 0.019872 6 1 0 -1.995764 -0.372213 -0.226815 7 1 0 -1.036050 -1.756591 0.139062 8 8 0 -0.058960 1.317673 -0.034537 9 1 0 -0.920497 1.677880 0.241390 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6635185 10.0588249 5.1960543 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7594560863 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.36D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000021 -0.000039 -0.002373 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607716073 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.000295696 0.000059350 -0.000449578 2 7 -0.000132514 0.000261301 -0.000335920 3 1 0.000002855 -0.000499410 0.000136276 4 1 0.000021361 0.000328612 0.000073732 5 7 0.000118066 0.000504836 0.000338988 6 1 -0.000089285 -0.000599403 -0.000140242 7 1 0.000150579 0.000247363 -0.000053929 8 8 0.000161681 -0.000743316 0.001421625 9 1 0.000062953 0.000440667 -0.000990954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421625 RMS 0.000451780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816632 RMS 0.000332476 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-04 DEPred=-8.18D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 7.1243D-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 0.02663 0.02700 0.02715 0.02748 Eigenvalues --- 0.02779 0.15843 0.16000 0.16000 0.16002 Eigenvalues --- 0.16275 0.24969 0.25598 0.40575 0.42950 Eigenvalues --- 0.44082 0.44382 0.55895 0.59700 0.63145 Eigenvalues --- 0.65384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.94427023D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93601 -0.93601 Iteration 1 RMS(Cart)= 0.02515470 RMS(Int)= 0.00069795 Iteration 2 RMS(Cart)= 0.00074320 RMS(Int)= 0.00005042 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00005042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49742 -0.00013 -0.00271 0.00044 -0.00227 2.49515 R2 2.51372 0.00004 -0.00028 0.00023 -0.00004 2.51368 R3 2.48634 -0.00045 -0.00111 -0.00093 -0.00203 2.48431 R4 1.91254 0.00008 0.00081 -0.00059 0.00022 1.91276 R5 1.91664 0.00005 0.00045 -0.00019 0.00025 1.91690 R6 1.91442 -0.00001 0.00166 -0.00194 -0.00027 1.91415 R7 1.91505 0.00003 0.00068 -0.00038 0.00030 1.91536 R8 1.84007 0.00082 -0.00859 0.00432 -0.00427 1.83580 A1 2.14594 -0.00004 0.00149 -0.00070 0.00079 2.14673 A2 2.01085 -0.00036 0.00040 -0.00270 -0.00230 2.00855 A3 2.12640 0.00040 -0.00188 0.00340 0.00151 2.12791 A4 2.14014 0.00010 0.00125 0.00114 0.00236 2.14250 A5 2.07668 0.00001 0.00027 0.00029 0.00053 2.07721 A6 2.06259 -0.00010 -0.00116 -0.00079 -0.00197 2.06062 A7 2.11697 0.00014 0.00358 0.00155 0.00497 2.12194 A8 2.11986 0.00005 -0.00153 0.00183 0.00015 2.12001 A9 2.03437 -0.00015 -0.00007 -0.00107 -0.00130 2.03308 A10 1.98836 0.00027 0.00839 0.00079 0.00918 1.99754 D1 0.22552 -0.00041 -0.01701 -0.02284 -0.03985 0.18567 D2 -3.01109 -0.00027 -0.01261 -0.01487 -0.02748 -3.03858 D3 -2.91667 -0.00041 -0.01710 -0.02262 -0.03972 -2.95639 D4 0.12991 -0.00027 -0.01271 -0.01466 -0.02736 0.10254 D5 -2.86134 -0.00050 -0.02214 -0.02869 -0.05084 -2.91218 D6 0.10882 -0.00021 -0.00874 -0.01239 -0.02113 0.08769 D7 0.28088 -0.00051 -0.02204 -0.02892 -0.05096 0.22992 D8 -3.03214 -0.00021 -0.00865 -0.01262 -0.02126 -3.05340 D9 -2.81845 -0.00059 -0.02348 -0.03193 -0.05541 -2.87386 D10 0.32255 -0.00059 -0.02357 -0.03172 -0.05529 0.26726 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.069006 0.001800 NO RMS Displacement 0.025165 0.001200 NO Predicted change in Energy=-8.811683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000751 -0.007585 -0.001303 2 7 0 -0.000012 -0.002344 1.319063 3 1 0 0.850576 -0.040295 1.866406 4 1 0 -0.879336 0.114439 1.811116 5 7 0 1.084347 -0.267865 -0.725319 6 1 0 1.116622 -0.077915 -1.719749 7 1 0 1.955253 -0.550409 -0.290577 8 8 0 -1.159745 0.264382 -0.559023 9 1 0 -1.216732 0.033595 -1.500950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.320377 0.000000 3 H 2.052843 1.012188 0.000000 4 H 2.017837 1.014379 1.737699 0.000000 5 N 1.330181 2.329342 2.612178 3.230435 0.000000 6 H 2.050982 3.238358 3.596207 4.060525 1.012923 7 H 2.050436 2.591211 2.476509 3.590826 1.013562 8 O 1.314642 2.223360 3.164953 2.391374 2.312335 9 H 1.931126 3.071510 3.952001 3.330188 2.446926 6 7 8 9 6 H 0.000000 7 H 1.723103 0.000000 8 O 2.578042 3.230969 0.000000 9 H 2.346242 3.444931 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 0.005262 0.003547 -0.001678 2 7 0 1.223774 -0.504937 0.006550 3 1 0 1.406656 -1.491015 -0.130309 4 1 0 2.017860 0.121592 0.083058 5 7 0 -1.092961 -0.746765 0.016260 6 1 0 -2.005418 -0.356418 -0.186385 7 1 0 -1.043745 -1.754496 0.113028 8 8 0 -0.050437 1.316734 -0.028552 9 1 0 -0.919114 1.687096 0.199416 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6884385 10.0629089 5.1965340 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8202520611 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.32D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000018 0.000010 0.002545 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607841033 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000184928 -0.000117167 -0.002432961 2 7 0.000053288 0.000250676 0.001639662 3 1 -0.000081732 -0.000294275 -0.000112478 4 1 0.000078530 0.000105593 -0.000127255 5 7 0.000419424 0.000147378 0.000695717 6 1 -0.000139684 -0.000329157 0.000053663 7 1 -0.000039694 0.000185099 -0.000193755 8 8 -0.000744842 0.000368374 0.003051575 9 1 0.000269783 -0.000316520 -0.002574170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051575 RMS 0.000991604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002552928 RMS 0.000605924 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 7.1243D-01 3.9154D-01 Trust test= 1.42D+00 RLast= 1.31D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00503 0.02660 0.02693 0.02699 0.02745 Eigenvalues --- 0.02778 0.15949 0.16000 0.16001 0.16019 Eigenvalues --- 0.16768 0.25004 0.25710 0.41184 0.43300 Eigenvalues --- 0.44082 0.44510 0.54067 0.59739 0.63229 Eigenvalues --- 0.76108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.88165140D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.80438 -3.07217 1.26779 Iteration 1 RMS(Cart)= 0.03338551 RMS(Int)= 0.00124275 Iteration 2 RMS(Cart)= 0.00133118 RMS(Int)= 0.00008875 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00008873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49515 0.00140 -0.00043 0.00304 0.00261 2.49776 R2 2.51368 -0.00011 0.00030 -0.00110 -0.00080 2.51288 R3 2.48431 0.00023 -0.00217 0.00145 -0.00072 2.48359 R4 1.91276 -0.00012 -0.00070 0.00031 -0.00038 1.91237 R5 1.91690 -0.00012 -0.00015 -0.00025 -0.00039 1.91650 R6 1.91415 -0.00012 -0.00274 0.00256 -0.00019 1.91396 R7 1.91536 -0.00017 -0.00037 -0.00008 -0.00045 1.91490 R8 1.83580 0.00255 0.00392 -0.00018 0.00374 1.83954 A1 2.14673 -0.00040 -0.00060 -0.00189 -0.00248 2.14424 A2 2.00855 -0.00029 -0.00469 0.00156 -0.00312 2.00543 A3 2.12791 0.00069 0.00528 0.00032 0.00561 2.13352 A4 2.14250 -0.00002 0.00257 -0.00060 0.00189 2.14440 A5 2.07721 -0.00006 0.00059 -0.00084 -0.00032 2.07689 A6 2.06062 0.00009 -0.00199 0.00180 -0.00026 2.06036 A7 2.12194 -0.00011 0.00413 -0.00013 0.00373 2.12567 A8 2.12001 0.00021 0.00235 -0.00010 0.00199 2.12200 A9 2.03308 -0.00008 -0.00224 0.00074 -0.00175 2.03132 A10 1.99754 -0.00054 0.00520 -0.00229 0.00292 2.00046 D1 0.18567 -0.00024 -0.04886 -0.00486 -0.05372 0.13195 D2 -3.03858 -0.00010 -0.03251 0.00063 -0.03188 -3.07045 D3 -2.95639 -0.00024 -0.04851 -0.00547 -0.05398 -3.01037 D4 0.10254 -0.00010 -0.03216 0.00002 -0.03214 0.07040 D5 -2.91218 -0.00028 -0.06174 -0.00636 -0.06811 -2.98029 D6 0.08769 -0.00012 -0.02628 -0.00189 -0.02816 0.05953 D7 0.22992 -0.00028 -0.06211 -0.00571 -0.06783 0.16209 D8 -3.05340 -0.00012 -0.02665 -0.00124 -0.02788 -3.08128 D9 -2.87386 -0.00036 -0.06818 -0.00799 -0.07617 -2.95003 D10 0.26726 -0.00036 -0.06784 -0.00859 -0.07643 0.19083 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.095003 0.001800 NO RMS Displacement 0.033377 0.001200 NO Predicted change in Energy=-4.549721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002584 -0.012018 -0.001004 2 7 0 -0.000072 -0.002223 1.320713 3 1 0 0.847875 -0.070856 1.868791 4 1 0 -0.876682 0.130861 1.813039 5 7 0 1.086751 -0.258502 -0.722702 6 1 0 1.102245 -0.128189 -1.726989 7 1 0 1.968267 -0.502571 -0.286600 8 8 0 -1.167786 0.240361 -0.554078 9 1 0 -1.207792 0.069141 -1.511509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.321756 0.000000 3 H 2.054964 1.011985 0.000000 4 H 2.018716 1.014170 1.737209 0.000000 5 N 1.329757 2.328606 2.609235 3.230581 0.000000 6 H 2.052600 3.243371 3.605222 4.063872 1.012825 7 H 2.050966 2.590012 2.467259 3.592138 1.013323 8 O 1.314261 2.221991 3.167024 2.387462 2.315218 9 H 1.934099 3.079799 3.958761 3.341566 2.448365 6 7 8 9 6 H 0.000000 7 H 1.721881 0.000000 8 O 2.581587 3.233932 0.000000 9 H 2.328442 3.451754 0.973443 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 0.004304 -0.001303 2 7 0 1.222049 -0.508615 0.005075 3 1 0 1.401020 -1.499930 -0.091764 4 1 0 2.018603 0.116918 0.057535 5 7 0 -1.094509 -0.745102 0.011568 6 1 0 -2.014362 -0.346157 -0.131703 7 1 0 -1.047101 -1.755107 0.078392 8 8 0 -0.043512 1.317569 -0.020551 9 1 0 -0.926187 1.693918 0.143268 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6881017 10.0650135 5.1903458 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7929120475 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.29D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.000032 0.001578 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607934820 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000367957 -0.000176832 -0.000642398 2 7 -0.000083780 0.000208687 0.000642259 3 1 -0.000009796 -0.000104041 -0.000186175 4 1 -0.000019549 -0.000004515 -0.000101954 5 7 0.000069657 0.000125345 -0.000059436 6 1 -0.000064469 -0.000126870 0.000194311 7 1 -0.000015989 0.000033394 -0.000013837 8 8 -0.000453811 0.000001008 0.000608015 9 1 0.000209780 0.000043825 -0.000440784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642398 RMS 0.000272049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414288 RMS 0.000154505 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 7.1243D-01 5.2311D-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 --- 0.02780 0.15965 0.16001 0.16003 0.16087 Eigenvalues --- 0.16899 0.25027 0.25500 0.41235 0.43288 Eigenvalues --- 0.44084 0.44337 0.52281 0.59717 0.63232 Eigenvalues --- 0.70695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.25517636D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37985 -0.27172 -0.10099 -0.00714 Iteration 1 RMS(Cart)= 0.01581811 RMS(Int)= 0.00029922 Iteration 2 RMS(Cart)= 0.00031521 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 (Linear) (Quad) (Total) R1 2.49776 0.00036 0.00072 0.00014 0.00087 2.49862 R2 2.51288 -0.00008 -0.00031 -0.00016 -0.00047 2.51241 R3 2.48359 0.00016 -0.00050 0.00028 -0.00022 2.48337 R4 1.91237 -0.00010 -0.00012 -0.00020 -0.00032 1.91206 R5 1.91650 -0.00003 -0.00012 -0.00002 -0.00014 1.91637 R6 1.91396 -0.00021 -0.00009 -0.00050 -0.00059 1.91337 R7 1.91490 -0.00003 -0.00013 0.00004 -0.00009 1.91481 R8 1.83954 0.00041 0.00089 -0.00055 0.00034 1.83988 A1 2.14424 0.00002 -0.00085 0.00056 -0.00029 2.14396 A2 2.00543 -0.00016 -0.00143 -0.00042 -0.00185 2.00357 A3 2.13352 0.00014 0.00228 -0.00014 0.00214 2.13565 A4 2.14440 -0.00014 0.00098 -0.00118 -0.00025 2.14415 A5 2.07689 -0.00002 -0.00006 -0.00004 -0.00016 2.07673 A6 2.06036 0.00016 -0.00032 0.00133 0.00095 2.06131 A7 2.12567 -0.00004 0.00198 -0.00014 0.00166 2.12733 A8 2.12200 0.00003 0.00076 -0.00015 0.00042 2.12243 A9 2.03132 0.00002 -0.00081 0.00041 -0.00059 2.03073 A10 2.00046 -0.00033 0.00217 -0.00188 0.00028 2.00074 D1 0.13195 -0.00009 -0.02484 -0.00118 -0.02603 0.10592 D2 -3.07045 -0.00001 -0.01518 0.00115 -0.01403 -3.08448 D3 -3.01037 -0.00007 -0.02493 -0.00035 -0.02528 -3.03565 D4 0.07040 0.00001 -0.01526 0.00199 -0.01328 0.05713 D5 -2.98029 -0.00009 -0.03154 -0.00040 -0.03194 -3.01223 D6 0.05953 -0.00001 -0.01305 0.00113 -0.01191 0.04761 D7 0.16209 -0.00010 -0.03144 -0.00129 -0.03274 0.12935 D8 -3.08128 -0.00003 -0.01295 0.00023 -0.01271 -3.09399 D9 -2.95003 -0.00016 -0.03510 -0.00317 -0.03828 -2.98830 D10 0.19083 -0.00015 -0.03519 -0.00234 -0.03753 0.15330 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000155 0.000300 YES Maximum Displacement 0.046086 0.001800 NO RMS Displacement 0.015818 0.001200 NO Predicted change in Energy=-1.290214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003200 -0.014566 -0.000866 2 7 0 -0.000275 -0.001725 1.321283 3 1 0 0.846389 -0.084352 1.869103 4 1 0 -0.875951 0.137775 1.813344 5 7 0 1.087804 -0.253969 -0.721969 6 1 0 1.095994 -0.152576 -1.729360 7 1 0 1.973854 -0.479986 -0.285443 8 8 0 -1.171295 0.228301 -0.551813 9 1 0 -1.203099 0.087102 -1.514617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322215 0.000000 3 H 2.055106 1.011818 0.000000 4 H 2.018975 1.014097 1.737500 0.000000 5 N 1.329509 2.328610 2.607817 3.230729 0.000000 6 H 2.053038 3.245147 3.607755 4.064925 1.012513 7 H 2.050937 2.589882 2.463691 3.592760 1.013274 8 O 1.314143 2.220965 3.166960 2.385244 2.316261 9 H 1.934305 3.081721 3.959718 3.344386 2.448031 6 7 8 9 6 H 0.000000 7 H 1.721259 0.000000 8 O 2.583076 3.234901 0.000000 9 H 2.321505 3.453330 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 -0.000841 2 7 0 1.219700 -0.513862 0.004089 3 1 0 1.393251 -1.507619 -0.074030 4 1 0 2.019001 0.108810 0.046393 5 7 0 -1.097835 -0.740640 0.009285 6 1 0 -2.018696 -0.335647 -0.105513 7 1 0 -1.054527 -1.751590 0.062464 8 8 0 -0.036167 1.317820 -0.016599 9 1 0 -0.922445 1.698815 0.114908 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6937159 10.0632173 5.1887893 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7935012952 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.28D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 0.000009 0.002306 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607951058 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000178260 -0.000004661 0.000086523 2 7 0.000033044 0.000103924 0.000185045 3 1 0.000011574 -0.000066621 -0.000054308 4 1 -0.000010293 -0.000012166 -0.000054166 5 7 0.000056709 0.000041946 -0.000020579 6 1 -0.000053276 -0.000039842 -0.000008732 7 1 -0.000014427 -0.000004568 0.000023940 8 8 -0.000261975 -0.000072582 0.000019336 9 1 0.000060383 0.000054570 -0.000177060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261975 RMS 0.000090078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243811 RMS 0.000074542 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 8.7977D-01 2.5052D-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 0.02643 0.02674 0.02714 0.02723 Eigenvalues --- 0.02769 0.15790 0.15987 0.16001 0.16045 Eigenvalues --- 0.16465 0.25152 0.25869 0.40745 0.42313 Eigenvalues --- 0.43863 0.44085 0.51405 0.59717 0.63576 Eigenvalues --- 0.66547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.63611722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17013 0.05964 -0.32931 0.24154 -0.14201 Iteration 1 RMS(Cart)= 0.00954777 RMS(Int)= 0.00011708 Iteration 2 RMS(Cart)= 0.00011802 RMS(Int)= 0.00004336 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49862 0.00008 0.00056 -0.00021 0.00035 2.49897 R2 2.51241 -0.00001 -0.00030 0.00009 -0.00021 2.51220 R3 2.48337 0.00024 -0.00017 0.00034 0.00017 2.48354 R4 1.91206 -0.00001 -0.00004 -0.00008 -0.00012 1.91194 R5 1.91637 -0.00002 -0.00007 -0.00003 -0.00010 1.91626 R6 1.91337 0.00001 0.00014 -0.00025 -0.00012 1.91325 R7 1.91481 0.00000 -0.00005 0.00001 -0.00004 1.91477 R8 1.83988 0.00016 0.00004 0.00013 0.00018 1.84006 A1 2.14396 -0.00001 -0.00047 0.00023 -0.00024 2.14371 A2 2.00357 0.00011 -0.00074 0.00046 -0.00029 2.00329 A3 2.13565 -0.00010 0.00122 -0.00068 0.00053 2.13618 A4 2.14415 -0.00004 0.00035 -0.00033 -0.00002 2.14413 A5 2.07673 -0.00002 -0.00011 -0.00004 -0.00020 2.07653 A6 2.06131 0.00007 0.00012 0.00044 0.00052 2.06184 A7 2.12733 -0.00004 0.00119 -0.00025 0.00081 2.12814 A8 2.12243 0.00000 0.00028 -0.00004 0.00012 2.12255 A9 2.03073 0.00004 -0.00039 0.00037 -0.00014 2.03059 A10 2.00074 -0.00007 0.00108 -0.00036 0.00072 2.00146 D1 0.10592 -0.00004 -0.01539 -0.00051 -0.01589 0.09003 D2 -3.08448 0.00002 -0.00889 0.00123 -0.00766 -3.09214 D3 -3.03565 -0.00006 -0.01535 -0.00106 -0.01640 -3.05206 D4 0.05713 0.00000 -0.00885 0.00068 -0.00817 0.04896 D5 -3.01223 -0.00005 -0.01938 -0.00046 -0.01985 -3.03208 D6 0.04761 0.00000 -0.00772 0.00075 -0.00697 0.04065 D7 0.12935 -0.00004 -0.01943 0.00013 -0.01930 0.11004 D8 -3.09399 0.00002 -0.00776 0.00134 -0.00642 -3.10041 D9 -2.98830 -0.00007 -0.02206 -0.00104 -0.02310 -3.01140 D10 0.15330 -0.00009 -0.02202 -0.00158 -0.02360 0.12970 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.028040 0.001800 NO RMS Displacement 0.009546 0.001200 NO Predicted change in Energy=-4.718264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003546 -0.015619 -0.000605 2 7 0 -0.000177 -0.001143 1.321711 3 1 0 0.845578 -0.092677 1.869408 4 1 0 -0.875314 0.141696 1.813662 5 7 0 1.088343 -0.250957 -0.721502 6 1 0 1.092187 -0.167414 -1.730492 7 1 0 1.976872 -0.466537 -0.284779 8 8 0 -1.173299 0.220716 -0.551088 9 1 0 -1.200423 0.097941 -1.516652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322400 0.000000 3 H 2.055212 1.011757 0.000000 4 H 2.018983 1.014044 1.737674 0.000000 5 N 1.329397 2.328519 2.607067 3.230663 0.000000 6 H 2.053334 3.246051 3.609111 4.065420 1.012450 7 H 2.050887 2.589618 2.461730 3.592821 1.013255 8 O 1.314233 2.220994 3.167472 2.384760 2.316580 9 H 1.934892 3.083295 3.960789 3.346430 2.447946 6 7 8 9 6 H 0.000000 7 H 1.721113 0.000000 8 O 2.583422 3.235246 0.000000 9 H 2.317801 3.454178 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 -0.000921 2 7 0 1.220358 -0.512538 0.003406 3 1 0 1.394506 -1.506995 -0.062762 4 1 0 2.018922 0.111353 0.040020 5 7 0 -1.096817 -0.742064 0.007874 6 1 0 -2.019617 -0.337067 -0.089456 7 1 0 -1.052110 -1.753304 0.053488 8 8 0 -0.037363 1.317940 -0.014046 9 1 0 -0.926724 1.698315 0.097641 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6925804 10.0644389 5.1876397 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7890230415 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.27D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 -0.000567 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607956385 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000027137 -0.000063507 0.000154398 2 7 -0.000007230 0.000090072 -0.000050248 3 1 0.000011681 -0.000036964 -0.000010525 4 1 -0.000014608 -0.000002285 -0.000005010 5 7 0.000088600 0.000029501 -0.000037269 6 1 -0.000038827 -0.000011003 -0.000022454 7 1 -0.000004164 -0.000003488 0.000020053 8 8 -0.000120320 -0.000047215 -0.000029283 9 1 0.000057729 0.000044887 -0.000019662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154398 RMS 0.000053447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077759 RMS 0.000037106 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 8.7977D-01 1.5286D-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 --- 0.02781 0.14803 0.16001 0.16022 0.16071 Eigenvalues --- 0.16367 0.25188 0.26162 0.37957 0.41844 Eigenvalues --- 0.43816 0.44091 0.50699 0.59915 0.63496 Eigenvalues --- 0.64951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.45300749D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49091 -0.26386 -0.24428 0.06028 -0.04305 Iteration 1 RMS(Cart)= 0.00878208 RMS(Int)= 0.00009680 Iteration 2 RMS(Cart)= 0.00010090 RMS(Int)= 0.00002732 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49897 -0.00006 0.00023 -0.00015 0.00008 2.49905 R2 2.51220 0.00006 -0.00020 0.00016 -0.00004 2.51216 R3 2.48354 0.00008 -0.00004 0.00009 0.00005 2.48359 R4 1.91194 0.00001 -0.00011 0.00006 -0.00005 1.91189 R5 1.91626 0.00001 -0.00006 0.00003 -0.00004 1.91623 R6 1.91325 0.00002 -0.00020 0.00017 -0.00003 1.91322 R7 1.91477 0.00000 -0.00002 0.00000 -0.00002 1.91475 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 2.00329 0.00004 -0.00061 0.00025 -0.00036 2.00293 A3 2.13618 -0.00007 0.00071 -0.00031 0.00040 2.13659 A4 2.14413 -0.00002 0.00000 0.00003 0.00000 2.14414 A5 2.07653 0.00001 -0.00010 0.00009 -0.00005 2.07649 A6 2.06184 0.00002 0.00039 -0.00009 0.00027 2.06211 A7 2.12814 -0.00004 0.00092 -0.00032 0.00052 2.12866 A8 2.12255 0.00000 0.00013 0.00009 0.00013 2.12268 A9 2.03059 0.00004 -0.00023 0.00024 -0.00006 2.03053 A10 2.00146 -0.00007 0.00076 -0.00042 0.00034 2.00180 D1 0.09003 -0.00004 -0.01450 -0.00077 -0.01527 0.07476 D2 -3.09214 -0.00001 -0.00758 -0.00015 -0.00773 -3.09986 D3 -3.05206 -0.00002 -0.01457 -0.00001 -0.01459 -3.06664 D4 0.04896 0.00001 -0.00765 0.00060 -0.00704 0.04192 D5 -3.03208 -0.00001 -0.01801 0.00068 -0.01734 -3.04942 D6 0.04065 0.00001 -0.00655 0.00088 -0.00567 0.03498 D7 0.11004 -0.00003 -0.01794 -0.00014 -0.01807 0.09197 D8 -3.10041 0.00000 -0.00647 0.00006 -0.00641 -3.10682 D9 -3.01140 -0.00006 -0.02110 -0.00112 -0.02222 -3.03362 D10 0.12970 -0.00005 -0.02117 -0.00036 -0.02153 0.10816 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.025371 0.001800 NO RMS Displacement 0.008781 0.001200 NO Predicted change in Energy=-2.451148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003923 -0.017158 -0.000351 2 7 0 -0.000176 -0.000626 1.321981 3 1 0 0.844646 -0.100110 1.869679 4 1 0 -0.874778 0.145512 1.813877 5 7 0 1.088860 -0.248326 -0.721202 6 1 0 1.088769 -0.180840 -1.731383 7 1 0 1.979669 -0.454164 -0.284450 8 8 0 -1.175045 0.213519 -0.550386 9 1 0 -1.197800 0.108197 -1.518103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322441 0.000000 3 H 2.055229 1.011729 0.000000 4 H 2.018979 1.014025 1.737776 0.000000 5 N 1.329376 2.328509 2.606583 3.230730 0.000000 6 H 2.053592 3.246739 3.610230 4.065820 1.012432 7 H 2.050932 2.589615 2.460469 3.593113 1.013243 8 O 1.314259 2.220796 3.167685 2.384224 2.316840 9 H 1.935104 3.084189 3.961319 3.347810 2.447647 6 7 8 9 6 H 0.000000 7 H 1.721052 0.000000 8 O 2.583626 3.235543 0.000000 9 H 2.314612 3.454628 0.973698 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 1.220301 -0.512681 0.002697 3 1 0 1.393954 -1.507858 -0.052649 4 1 0 2.018993 0.111312 0.033840 5 7 0 -1.096884 -0.742026 0.006556 6 1 0 -2.020688 -0.335904 -0.075110 7 1 0 -1.052264 -1.753551 0.045112 8 8 0 -0.036821 1.317994 -0.011710 9 1 0 -0.928194 1.698660 0.081208 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6936318 10.0645016 5.1869626 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7882673113 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.27D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000002 0.000089 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607958990 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000005767 0.000041844 0.000132007 2 7 -0.000001193 0.000027441 -0.000090369 3 1 0.000000335 -0.000024839 0.000012711 4 1 -0.000008423 -0.000000397 0.000012160 5 7 0.000053744 0.000000332 -0.000034653 6 1 -0.000023377 -0.000007252 -0.000007250 7 1 -0.000000547 -0.000002746 0.000016848 8 8 -0.000037960 -0.000055781 -0.000058945 9 1 0.000023189 0.000021397 0.000017490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132007 RMS 0.000040134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063823 RMS 0.000024173 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 8.7977D-01 1.4116D-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 --- 0.02856 0.13695 0.16001 0.16029 0.16129 Eigenvalues --- 0.16292 0.25208 0.26169 0.39417 0.41981 Eigenvalues --- 0.43831 0.44095 0.49868 0.59816 0.63134 Eigenvalues --- 0.64702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.72465808D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38744 0.05967 -0.44806 0.00114 -0.00020 Iteration 1 RMS(Cart)= 0.00794743 RMS(Int)= 0.00007735 Iteration 2 RMS(Cart)= 0.00008197 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49905 -0.00006 0.00019 -0.00020 -0.00001 2.49904 R2 2.51216 0.00004 -0.00011 0.00010 -0.00001 2.51214 R3 2.48359 0.00003 0.00010 -0.00013 -0.00003 2.48356 R4 1.91189 0.00001 -0.00007 0.00003 -0.00004 1.91185 R5 1.91623 0.00001 -0.00006 0.00005 -0.00001 1.91622 R6 1.91322 0.00001 -0.00007 -0.00003 -0.00009 1.91313 R7 1.91475 0.00000 -0.00002 0.00001 -0.00002 1.91473 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 2.00293 0.00004 -0.00027 -0.00003 -0.00030 2.00263 A3 2.13659 -0.00005 0.00039 -0.00006 0.00033 2.13691 A4 2.14414 0.00000 -0.00001 0.00013 0.00010 2.14424 A5 2.07649 0.00001 -0.00011 0.00017 0.00004 2.07653 A6 2.06211 -0.00001 0.00034 -0.00029 0.00003 2.06214 A7 2.12866 -0.00002 0.00056 -0.00007 0.00045 2.12911 A8 2.12268 0.00000 0.00011 0.00003 0.00009 2.12277 A9 2.03053 0.00002 -0.00009 0.00005 -0.00009 2.03044 A10 2.00180 -0.00002 0.00045 0.00002 0.00048 2.00228 D1 0.07476 -0.00001 -0.01301 -0.00057 -0.01358 0.06118 D2 -3.09986 0.00001 -0.00641 -0.00023 -0.00664 -3.10651 D3 -3.06664 -0.00003 -0.01297 -0.00098 -0.01396 -3.08060 D4 0.04192 -0.00001 -0.00637 -0.00065 -0.00703 0.03489 D5 -3.04942 -0.00002 -0.01558 -0.00079 -0.01636 -3.06578 D6 0.03498 0.00000 -0.00531 -0.00039 -0.00569 0.02928 D7 0.09197 0.00000 -0.01562 -0.00033 -0.01595 0.07602 D8 -3.10682 0.00001 -0.00535 0.00006 -0.00528 -3.11210 D9 -3.03362 -0.00002 -0.01891 -0.00038 -0.01929 -3.05291 D10 0.10816 -0.00003 -0.01888 -0.00079 -0.01967 0.08849 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.023283 0.001800 NO RMS Displacement 0.007947 0.001200 NO Predicted change in Energy=-1.048411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004139 -0.018093 -0.000198 2 7 0 -0.000159 -0.000111 1.322109 3 1 0 0.843615 -0.107161 1.869957 4 1 0 -0.874257 0.148990 1.813997 5 7 0 1.089385 -0.245813 -0.721011 6 1 0 1.085912 -0.193161 -1.732018 7 1 0 1.982140 -0.442928 -0.284232 8 8 0 -1.176503 0.207038 -0.549846 9 1 0 -1.195773 0.117243 -1.519095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322436 0.000000 3 H 2.055262 1.011707 0.000000 4 H 2.018992 1.014018 1.737766 0.000000 5 N 1.329369 2.328479 2.606289 3.230793 0.000000 6 H 2.053792 3.247232 3.611140 4.066148 1.012384 7 H 2.050967 2.589581 2.459576 3.593319 1.013234 8 O 1.314243 2.220566 3.167814 2.383795 2.317028 9 H 1.935292 3.084754 3.961709 3.348714 2.447590 6 7 8 9 6 H 0.000000 7 H 1.720957 0.000000 8 O 2.583836 3.235743 0.000000 9 H 2.312525 3.455114 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 -0.000631 2 7 0 1.220043 -0.513175 0.002105 3 1 0 1.393107 -1.508948 -0.043032 4 1 0 2.019085 0.110588 0.028289 5 7 0 -1.097199 -0.741630 0.005371 6 1 0 -2.021634 -0.334416 -0.061842 7 1 0 -1.052962 -1.753383 0.037667 8 8 0 -0.035949 1.318016 -0.009549 9 1 0 -0.928489 1.699366 0.066759 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6949194 10.0645584 5.1865721 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7895926440 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.27D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000239 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -225.607960058 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000032112 -0.000022582 0.000080990 2 7 0.000008429 0.000014736 -0.000055382 3 1 0.000004021 -0.000007290 0.000018564 4 1 -0.000005730 0.000004253 0.000009206 5 7 0.000035464 0.000003152 -0.000000440 6 1 -0.000018561 0.000002757 -0.000026581 7 1 0.000003077 0.000006660 0.000016995 8 8 -0.000011111 -0.000005402 -0.000004038 9 1 0.000016524 0.000003714 -0.000039314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080990 RMS 0.000024852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051108 RMS 0.000019749 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 Swapping 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 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 8.7977D-01 1.2780D-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 --- 0.02956 0.12590 0.16002 0.16031 0.16170 Eigenvalues --- 0.16259 0.25179 0.26087 0.40363 0.42190 Eigenvalues --- 0.43852 0.44095 0.49298 0.59600 0.62873 Eigenvalues --- 0.64651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.74141298D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02893 0.53573 -0.45564 -0.18053 0.07150 Iteration 1 RMS(Cart)= 0.00520893 RMS(Int)= 0.00003373 Iteration 2 RMS(Cart)= 0.00003490 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 (Linear) (Quad) (Total) R1 2.49904 -0.00003 0.00002 -0.00003 -0.00001 2.49903 R2 2.51214 0.00002 -0.00001 0.00001 0.00000 2.51215 R3 2.48356 0.00002 0.00006 -0.00006 0.00000 2.48356 R4 1.91185 0.00002 -0.00002 0.00003 0.00001 1.91186 R5 1.91622 0.00001 -0.00002 0.00002 0.00000 1.91622 R6 1.91313 0.00003 0.00001 0.00001 0.00002 1.91315 R7 1.91473 0.00001 -0.00001 0.00001 0.00000 1.91473 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 2.00263 0.00005 -0.00011 0.00008 -0.00003 2.00260 A3 2.13691 -0.00005 0.00014 -0.00007 0.00007 2.13698 A4 2.14424 0.00000 0.00002 0.00008 0.00008 2.14432 A5 2.07653 0.00001 -0.00003 0.00009 0.00004 2.07656 A6 2.06214 -0.00001 0.00014 -0.00017 -0.00004 2.06210 A7 2.12911 -0.00002 0.00028 -0.00009 0.00016 2.12927 A8 2.12277 0.00000 0.00006 0.00002 0.00005 2.12281 A9 2.03044 0.00002 -0.00001 0.00006 0.00002 2.03046 A10 2.00228 -0.00002 0.00026 -0.00005 0.00021 2.00249 D1 0.06118 -0.00001 -0.00889 -0.00016 -0.00905 0.05213 D2 -3.10651 -0.00001 -0.00439 -0.00028 -0.00467 -3.11118 D3 -3.08060 0.00000 -0.00862 -0.00019 -0.00881 -3.08941 D4 0.03489 0.00000 -0.00412 -0.00031 -0.00443 0.03046 D5 -3.06578 0.00000 -0.01014 -0.00018 -0.01032 -3.07610 D6 0.02928 0.00000 -0.00327 -0.00033 -0.00361 0.02568 D7 0.07602 -0.00001 -0.01043 -0.00015 -0.01058 0.06544 D8 -3.11210 -0.00001 -0.00356 -0.00030 -0.00386 -3.11597 D9 -3.05291 -0.00002 -0.01289 -0.00001 -0.01289 -3.06580 D10 0.08849 -0.00001 -0.01262 -0.00004 -0.01266 0.07584 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.015050 0.001800 NO RMS Displacement 0.005208 0.001200 NO Predicted change in Energy=-3.272180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004354 -0.018940 -0.000068 2 7 0 -0.000133 0.000165 1.322217 3 1 0 0.842963 -0.111708 1.870155 4 1 0 -0.873849 0.151355 1.814148 5 7 0 1.089661 -0.244256 -0.720893 6 1 0 1.083983 -0.201125 -1.732352 7 1 0 1.983702 -0.435497 -0.284132 8 8 0 -1.177418 0.202778 -0.549611 9 1 0 -1.194333 0.123231 -1.519802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322431 0.000000 3 H 2.055308 1.011713 0.000000 4 H 2.019010 1.014019 1.737753 0.000000 5 N 1.329370 2.328453 2.606139 3.230838 0.000000 6 H 2.053893 3.247494 3.611668 4.066326 1.012394 7 H 2.050995 2.589548 2.459080 3.593434 1.013234 8 O 1.314242 2.220539 3.167982 2.383727 2.317072 9 H 1.935420 3.085180 3.962018 3.349437 2.447433 6 7 8 9 6 H 0.000000 7 H 1.720978 0.000000 8 O 2.583785 3.235823 0.000000 9 H 2.311083 3.455280 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 1.220332 -0.512520 0.001706 3 1 0 1.393848 -1.508494 -0.036893 4 1 0 2.019116 0.111708 0.024508 5 7 0 -1.096757 -0.742255 0.004605 6 1 0 -2.021842 -0.335067 -0.053334 7 1 0 -1.051948 -1.754109 0.032620 8 8 0 -0.036588 1.318012 -0.008167 9 1 0 -0.930183 1.698937 0.057173 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6950182 10.0649700 5.1863158 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7893676165 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.26D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000268 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -225.607960459 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 -0.000019194 0.000006314 0.000026804 2 7 -0.000002337 -0.000006772 -0.000026247 3 1 -0.000004503 -0.000001056 0.000008527 4 1 -0.000003360 0.000004686 0.000004158 5 7 0.000023414 -0.000005956 -0.000003592 6 1 -0.000006379 -0.000001064 -0.000003316 7 1 0.000002171 0.000009683 0.000008794 8 8 -0.000000782 -0.000003020 -0.000005486 9 1 0.000010971 -0.000002815 -0.000009643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026804 RMS 0.000010712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017180 RMS 0.000007559 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 Swapping 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 --- 0.03026 0.11930 0.16003 0.16016 0.16144 Eigenvalues --- 0.16263 0.24723 0.25635 0.40809 0.42328 Eigenvalues --- 0.43839 0.44096 0.48905 0.59370 0.62648 Eigenvalues --- 0.63966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.67715595D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.28384 -0.15482 -0.08256 -0.02499 -0.02148 Iteration 1 RMS(Cart)= 0.00324033 RMS(Int)= 0.00001306 Iteration 2 RMS(Cart)= 0.00001306 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 (Linear) (Quad) (Total) R1 2.49903 -0.00001 0.00001 -0.00001 0.00000 2.49903 R2 2.51215 0.00001 -0.00001 0.00001 0.00001 2.51215 R3 2.48356 0.00000 0.00000 -0.00003 -0.00003 2.48353 R4 1.91186 0.00000 -0.00001 0.00000 0.00000 1.91186 R5 1.91622 0.00000 -0.00001 0.00000 0.00000 1.91622 R6 1.91315 0.00001 -0.00001 0.00000 -0.00001 1.91314 R7 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 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 2.00260 0.00002 -0.00007 0.00002 -0.00005 2.00255 A3 2.13698 -0.00002 0.00009 -0.00001 0.00008 2.13706 A4 2.14432 0.00000 0.00004 0.00003 0.00006 2.14438 A5 2.07656 0.00001 0.00001 0.00003 0.00004 2.07660 A6 2.06210 -0.00001 0.00002 -0.00006 -0.00005 2.06205 A7 2.12927 -0.00001 0.00015 -0.00003 0.00010 2.12937 A8 2.12281 0.00000 0.00003 0.00001 0.00003 2.12285 A9 2.03046 0.00001 -0.00001 0.00001 -0.00001 2.03045 A10 2.00249 -0.00001 0.00015 -0.00001 0.00014 2.00263 D1 0.05213 0.00000 -0.00537 -0.00007 -0.00544 0.04670 D2 -3.11118 0.00000 -0.00271 -0.00029 -0.00299 -3.11417 D3 -3.08941 0.00000 -0.00533 -0.00008 -0.00542 -3.09483 D4 0.03046 0.00000 -0.00267 -0.00030 -0.00297 0.02749 D5 -3.07610 0.00000 -0.00627 -0.00023 -0.00651 -3.08261 D6 0.02568 -0.00001 -0.00217 -0.00038 -0.00255 0.02312 D7 0.06544 0.00000 -0.00631 -0.00022 -0.00653 0.05891 D8 -3.11597 -0.00001 -0.00221 -0.00036 -0.00258 -3.11854 D9 -3.06580 0.00000 -0.00768 -0.00002 -0.00769 -3.07350 D10 0.07584 0.00000 -0.00764 -0.00004 -0.00767 0.06816 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009415 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-1.005844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004469 -0.019425 -0.000021 2 7 0 -0.000133 0.000261 1.322255 3 1 0 0.842510 -0.114602 1.870267 4 1 0 -0.873586 0.152891 1.814206 5 7 0 1.089846 -0.243319 -0.720838 6 1 0 1.082866 -0.206107 -1.732519 7 1 0 1.984686 -0.430792 -0.284085 8 8 0 -1.177955 0.200217 -0.549460 9 1 0 -1.193542 0.126880 -1.520143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322429 0.000000 3 H 2.055337 1.011711 0.000000 4 H 2.019029 1.014018 1.737723 0.000000 5 N 1.329373 2.328436 2.606064 3.230866 0.000000 6 H 2.053947 3.247633 3.611954 4.066429 1.012389 7 H 2.051013 2.589525 2.458816 3.593498 1.013231 8 O 1.314228 2.220487 3.168039 2.383652 2.317114 9 H 1.935477 3.085366 3.962159 3.349767 2.447406 6 7 8 9 6 H 0.000000 7 H 1.720966 0.000000 8 O 2.583804 3.235876 0.000000 9 H 2.310415 3.455426 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 1.220345 -0.512464 0.001504 3 1 0 1.393874 -1.508581 -0.033079 4 1 0 2.019152 0.111809 0.022075 5 7 0 -1.096716 -0.742325 0.004147 6 1 0 -2.022054 -0.334942 -0.048010 7 1 0 -1.051842 -1.754248 0.029342 8 8 0 -0.036574 1.318012 -0.007336 9 1 0 -0.930588 1.698980 0.051400 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6952820 10.0650954 5.1862005 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7896914490 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.26D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -225.607960549 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000005911 0.000005942 0.000011810 2 7 -0.000004099 -0.000010380 -0.000007022 3 1 -0.000003598 0.000001724 0.000003748 4 1 -0.000004771 0.000004105 -0.000000925 5 7 0.000012704 -0.000005372 -0.000000859 6 1 -0.000002338 -0.000001141 -0.000000592 7 1 0.000002214 0.000008808 0.000007712 8 8 -0.000003678 0.000001306 0.000000621 9 1 0.000009477 -0.000004992 -0.000014493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014493 RMS 0.000006482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012146 RMS 0.000005184 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -9.04D-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 0.10840 0.15987 0.16004 0.16120 Eigenvalues --- 0.16261 0.24025 0.25534 0.40921 0.42300 Eigenvalues --- 0.43812 0.44096 0.48504 0.58980 0.62231 Eigenvalues --- 0.63819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.21516343D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.28099 -1.30054 -0.03375 0.06242 -0.00912 Iteration 1 RMS(Cart)= 0.00375007 RMS(Int)= 0.00001589 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49903 0.00000 0.00000 0.00001 0.00001 2.49904 R2 2.51215 0.00001 0.00001 0.00000 0.00000 2.51215 R3 2.48353 0.00000 -0.00003 0.00001 -0.00002 2.48351 R4 1.91186 0.00000 0.00000 0.00000 0.00000 1.91185 R5 1.91622 0.00000 0.00000 0.00000 0.00000 1.91621 R6 1.91314 0.00000 -0.00001 0.00000 -0.00001 1.91313 R7 1.91473 0.00000 -0.00001 0.00000 0.00000 1.91473 R8 1.83979 0.00001 -0.00004 0.00003 0.00000 1.83979 A1 2.14357 0.00000 -0.00003 0.00001 -0.00002 2.14355 A2 2.00255 0.00001 -0.00006 0.00002 -0.00003 2.00251 A3 2.13706 -0.00001 0.00009 -0.00003 0.00006 2.13712 A4 2.14438 0.00000 0.00007 -0.00002 0.00004 2.14442 A5 2.07660 0.00000 0.00004 -0.00001 0.00003 2.07663 A6 2.06205 0.00000 -0.00007 0.00004 -0.00003 2.06202 A7 2.12937 -0.00001 0.00011 -0.00002 0.00008 2.12945 A8 2.12285 0.00000 0.00004 0.00000 0.00003 2.12288 A9 2.03045 0.00001 -0.00001 0.00002 0.00000 2.03045 A10 2.00263 -0.00001 0.00015 -0.00006 0.00010 2.00272 D1 0.04670 0.00000 -0.00620 0.00009 -0.00611 0.04058 D2 -3.11417 0.00000 -0.00346 -0.00007 -0.00353 -3.11770 D3 -3.09483 0.00000 -0.00615 0.00000 -0.00615 -3.10098 D4 0.02749 0.00000 -0.00341 -0.00016 -0.00357 0.02392 D5 -3.08261 0.00000 -0.00742 -0.00015 -0.00758 -3.09018 D6 0.02312 -0.00001 -0.00295 -0.00021 -0.00316 0.01996 D7 0.05891 0.00000 -0.00747 -0.00006 -0.00753 0.05138 D8 -3.11854 -0.00001 -0.00300 -0.00012 -0.00312 -3.12166 D9 -3.07350 0.00000 -0.00878 0.00006 -0.00872 -3.08222 D10 0.06816 0.00000 -0.00873 -0.00003 -0.00876 0.05940 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010905 0.001800 NO RMS Displacement 0.003750 0.001200 NO Predicted change in Energy=-4.303073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004601 -0.019973 0.000040 2 7 0 -0.000142 0.000306 1.322310 3 1 0 0.841985 -0.117962 1.870389 4 1 0 -0.873276 0.154700 1.814274 5 7 0 1.090039 -0.242263 -0.720783 6 1 0 1.081560 -0.211878 -1.732678 7 1 0 1.985809 -0.425293 -0.284056 8 8 0 -1.178557 0.197313 -0.549310 9 1 0 -1.192597 0.131053 -1.520524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322433 0.000000 3 H 2.055363 1.011710 0.000000 4 H 2.019048 1.014017 1.737704 0.000000 5 N 1.329374 2.328425 2.605984 3.230898 0.000000 6 H 2.053992 3.247776 3.612244 4.066526 1.012387 7 H 2.051031 2.589507 2.458540 3.593570 1.013229 8 O 1.314218 2.220459 3.168112 2.383599 2.317144 9 H 1.935525 3.085571 3.962301 3.350135 2.447320 6 7 8 9 6 H 0.000000 7 H 1.720964 0.000000 8 O 2.583780 3.235924 0.000000 9 H 2.309632 3.455522 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 1.220451 -0.512220 0.001305 3 1 0 1.394134 -1.508457 -0.028718 4 1 0 2.019181 0.112232 0.019209 5 7 0 -1.096551 -0.742562 0.003631 6 1 0 -2.022205 -0.335101 -0.041835 7 1 0 -1.051459 -1.754552 0.025448 8 8 0 -0.036785 1.318008 -0.006395 9 1 0 -0.931322 1.698827 0.044824 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6954506 10.0652618 5.1860695 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7897690076 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.26D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000097 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -225.607960604 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 0.000003656 -0.000001204 -0.000000547 2 7 -0.000005782 -0.000007911 0.000002857 3 1 -0.000004890 0.000004108 0.000000167 4 1 -0.000005335 0.000002762 -0.000004581 5 7 0.000003359 -0.000001249 0.000001641 6 1 0.000004659 -0.000001091 0.000004298 7 1 0.000001994 0.000005776 0.000005126 8 8 -0.000002475 0.000002140 -0.000005847 9 1 0.000004815 -0.000003332 -0.000003114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007911 RMS 0.000003975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003778 RMS 0.000001599 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 Swapping 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 0.02693 0.02759 Eigenvalues --- 0.03105 0.09004 0.16002 0.16005 0.16144 Eigenvalues --- 0.16264 0.23406 0.25499 0.41153 0.42569 Eigenvalues --- 0.43820 0.44097 0.48384 0.58726 0.62017 Eigenvalues --- 0.64077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.81573330D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.15354 0.59548 -0.90291 0.09524 0.05864 Iteration 1 RMS(Cart)= 0.00179361 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000385 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 (Linear) (Quad) (Total) R1 2.49904 0.00000 0.00000 0.00001 0.00001 2.49904 R2 2.51215 0.00000 0.00000 -0.00001 0.00000 2.51215 R3 2.48351 0.00000 -0.00002 0.00001 -0.00001 2.48350 R4 1.91185 0.00000 0.00000 0.00000 -0.00001 1.91185 R5 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621 R6 1.91313 0.00000 -0.00001 0.00000 -0.00001 1.91312 R7 1.91473 0.00000 0.00000 0.00000 0.00000 1.91472 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 2.00251 0.00000 -0.00002 -0.00002 -0.00004 2.00247 A3 2.13712 0.00000 0.00004 0.00001 0.00005 2.13718 A4 2.14442 0.00000 0.00003 -0.00001 0.00002 2.14444 A5 2.07663 0.00000 0.00002 -0.00002 0.00000 2.07663 A6 2.06202 0.00000 -0.00004 0.00003 -0.00001 2.06201 A7 2.12945 0.00000 0.00004 0.00002 0.00006 2.12951 A8 2.12288 0.00000 0.00002 0.00000 0.00001 2.12289 A9 2.03045 0.00000 -0.00001 -0.00002 -0.00002 2.03043 A10 2.00272 0.00000 0.00006 0.00002 0.00008 2.00280 D1 0.04058 0.00000 -0.00282 0.00000 -0.00282 0.03777 D2 -3.11770 0.00000 -0.00167 -0.00012 -0.00180 -3.11949 D3 -3.10098 0.00000 -0.00283 0.00003 -0.00280 -3.10378 D4 0.02392 0.00000 -0.00168 -0.00010 -0.00178 0.02214 D5 -3.09018 0.00000 -0.00349 -0.00012 -0.00361 -3.09379 D6 0.01996 0.00000 -0.00151 -0.00009 -0.00160 0.01836 D7 0.05138 0.00000 -0.00348 -0.00014 -0.00363 0.04775 D8 -3.12166 0.00000 -0.00150 -0.00011 -0.00162 -3.12327 D9 -3.08222 0.00000 -0.00399 -0.00012 -0.00410 -3.08632 D10 0.05940 0.00000 -0.00399 -0.00009 -0.00409 0.05531 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005219 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-3.013804D-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) 1.3224 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3294 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3142 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0117 -DE/DX = 0.0 ! ! R5 R(2,4) 1.014 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0124 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0132 -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) 114.7356 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.4481 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8665 -DE/DX = 0.0 ! ! A5 A(1,2,4) 118.982 -DE/DX = 0.0 ! ! A6 A(3,2,4) 118.1448 -DE/DX = 0.0 ! ! A7 A(1,5,6) 122.0087 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.632 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.3365 -DE/DX = 0.0 ! ! A10 A(1,8,9) 114.7476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 2.3253 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -178.6308 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -177.6733 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 1.3706 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -177.0545 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 1.1436 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) 2.9439 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) -178.8579 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) -176.5981 -DE/DX = 0.0 ! ! D10 D(5,1,8,9) 3.4034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004601 -0.019973 0.000040 2 7 0 -0.000142 0.000306 1.322310 3 1 0 0.841985 -0.117962 1.870389 4 1 0 -0.873276 0.154700 1.814274 5 7 0 1.090039 -0.242263 -0.720783 6 1 0 1.081560 -0.211878 -1.732678 7 1 0 1.985809 -0.425293 -0.284056 8 8 0 -1.178557 0.197313 -0.549310 9 1 0 -1.192597 0.131053 -1.520524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322433 0.000000 3 H 2.055363 1.011710 0.000000 4 H 2.019048 1.014017 1.737704 0.000000 5 N 1.329374 2.328425 2.605984 3.230898 0.000000 6 H 2.053992 3.247776 3.612244 4.066526 1.012387 7 H 2.051031 2.589507 2.458540 3.593570 1.013229 8 O 1.314218 2.220459 3.168112 2.383599 2.317144 9 H 1.935525 3.085571 3.962301 3.350135 2.447320 6 7 8 9 6 H 0.000000 7 H 1.720964 0.000000 8 O 2.583780 3.235924 0.000000 9 H 2.309632 3.455522 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 1.220451 -0.512220 0.001305 3 1 0 1.394134 -1.508457 -0.028718 4 1 0 2.019181 0.112232 0.019209 5 7 0 -1.096551 -0.742562 0.003631 6 1 0 -2.022205 -0.335101 -0.041835 7 1 0 -1.051459 -1.754552 0.025448 8 8 0 -0.036785 1.318008 -0.006395 9 1 0 -0.931322 1.698827 0.044824 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6954506 10.0652618 5.1860695 ********************************************************************** 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 1.03387 1.07375 1.10400 1.14361 Alpha virt. eigenvalues -- 1.26210 1.41071 1.42424 1.48765 1.50413 Alpha virt. eigenvalues -- 1.55355 1.62090 1.80103 1.83000 1.91479 Alpha virt. eigenvalues -- 2.05374 2.08216 2.21284 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 4.018567 0.423502 -0.018993 -0.012980 0.395506 -0.016864 2 N 0.423502 6.815712 0.318017 0.309069 -0.092379 0.003128 3 H -0.018993 0.318017 0.306698 -0.013379 -0.002177 -0.000020 4 H -0.012980 0.309069 -0.013379 0.289194 0.003368 -0.000087 5 N 0.395506 -0.092379 -0.002177 0.003368 6.863703 0.315419 6 H -0.016864 0.003128 -0.000020 -0.000087 0.315419 0.305471 7 H -0.011549 -0.001215 0.001751 -0.000067 0.310097 -0.014463 8 O 0.417774 -0.080818 0.002219 0.000892 -0.067455 -0.001368 9 H -0.013172 0.005347 -0.000127 -0.000097 -0.005210 0.003015 7 8 9 1 C -0.011549 0.417774 -0.013172 2 N -0.001215 -0.080818 0.005347 3 H 0.001751 0.002219 -0.000127 4 H -0.000067 0.000892 -0.000097 5 N 0.310097 -0.067455 -0.005210 6 H -0.014463 -0.001368 0.003015 7 H 0.303687 0.002059 0.000040 8 O 0.002059 7.993194 0.248194 9 H 0.000040 0.248194 0.289818 Mulliken charges: 1 1 C 0.818208 2 N -0.700365 3 H 0.406011 4 H 0.424087 5 N -0.720871 6 H 0.405771 7 H 0.409659 8 O -0.514692 9 H 0.472193 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.818208 2 N 0.129733 5 N 0.094558 8 O -0.042499 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= 0.2308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8349 YY= 2.5018 ZZ= -9.3367 XY= -2.9113 XZ= 0.0353 YZ= 0.2308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7988 YYY= -6.1846 ZZZ= -0.0156 XYY= -6.0905 XXY= -1.0870 XXZ= -0.2061 XZZ= -0.3310 YZZ= 1.6426 YYZ= 0.3499 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7861 YYYY= -78.9067 ZZZZ= -20.0397 XXXY= -1.8620 XXXZ= 0.8491 YYYX= -11.9259 YYYZ= 0.5857 ZZZX= 0.0360 ZZZY= 0.1255 XXYY= -24.6147 XXZZ= -28.6182 YYZZ= -24.4585 XXYZ= 0.4369 YYXZ= -0.6606 ZZXY= -0.7666 N-N= 1.327897690076D+02 E-N=-7.847547899943D+02 KE= 2.234876011438D+02 B after Tr= 0.009851 0.035146 0.000477 Rot= 0.999764 -0.004704 0.001216 0.021172 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=1.32243302 B2=1.01170954 B3=1.01401704 B4=1.3293741 B5=1.01238653 B6=1.01322923 B7=1.31421845 B8=0.97357263 A1=122.86649923 A2=118.98202131 A3=122.81632141 A4=122.00873417 A5=121.63197669 A6=114.73556039 A7=114.74763736 D1=179.04389329 D2=2.32530383 D3=-177.05451288 D4=1.14363611 D5=-177.67326111 D6=-176.5980554 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-31G(d)\C1H5N2O1(1+)\BESSELMAN\22-J an-2017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH5ON2(+1) O- protonated urea C1\\1,1\C,-0.0055022289,-0.0199643148,-0.0001607634\N, -0.0010425387,0.0003153932,1.3221092259\H,0.8410843704,-0.1179535024,1 .8701885312\H,-0.8741771811,0.1547093288,1.814073626\N,1.0891381527,-0 .242253807,-0.7209834261\H,1.0806588659,-0.2118687654,-1.7328783475\H, 1.9849077361,-0.4252838079,-0.2842565658\O,-1.1794575338,0.1973216661, -0.5495111747\H,-1.1934975768,0.1310621933,-1.5207249661\\Version=EM64 L-G09RevD.01\State=1-A\HF=-225.6079606\RMSD=8.261e-09\RMSF=3.975e-06\D ipole=0.839492,-0.1763645,-0.2445144\Quadrupole=0.5946553,-6.7357919,6 .1411366,-1.2414766,0.387886,0.1965808\PG=C01 [X(C1H5N2O1)]\\@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 3 minutes 59.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:45:29 2017. 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=1,140=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: "/scratch/webmo-13362/54328/Gau-21213.chk" ------------------------------- CH5ON2(+1) O-protonated urea C1 ------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0046012317,-0.0199732086,0.000039946 N,0,-0.0001415415,0.0003064994,1.3223099354 H,0,0.8419853676,-0.1179623962,1.8703892406 H,0,-0.8732761839,0.154700435,1.8142743355 N,0,1.0900391499,-0.2422627008,-0.7207827167 H,0,1.0815598631,-0.2118776592,-1.7326776381 H,0,1.9858087333,-0.4252927017,-0.2840558564 O,0,-1.1785565366,0.1973127724,-0.5493104653 H,0,-1.1925965797,0.1310532995,-1.5205242567 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3224 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3294 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3142 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0117 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.014 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0124 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0132 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) 114.7356 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 122.4481 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.8665 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 118.982 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 118.1448 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 122.0087 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.632 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 116.3365 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 114.7476 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 2.3253 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -178.6308 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -177.6733 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 1.3706 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -177.0545 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 1.1436 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,6) 2.9439 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,7) -178.8579 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,9) -176.5981 calculate D2E/DX2 analytically ! ! D10 D(5,1,8,9) 3.4034 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 -0.004601 -0.019973 0.000040 2 7 0 -0.000142 0.000306 1.322310 3 1 0 0.841985 -0.117962 1.870389 4 1 0 -0.873276 0.154700 1.814274 5 7 0 1.090039 -0.242263 -0.720783 6 1 0 1.081560 -0.211878 -1.732678 7 1 0 1.985809 -0.425293 -0.284056 8 8 0 -1.178557 0.197313 -0.549310 9 1 0 -1.192597 0.131053 -1.520524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322433 0.000000 3 H 2.055363 1.011710 0.000000 4 H 2.019048 1.014017 1.737704 0.000000 5 N 1.329374 2.328425 2.605984 3.230898 0.000000 6 H 2.053992 3.247776 3.612244 4.066526 1.012387 7 H 2.051031 2.589507 2.458540 3.593570 1.013229 8 O 1.314218 2.220459 3.168112 2.383599 2.317144 9 H 1.935525 3.085571 3.962301 3.350135 2.447320 6 7 8 9 6 H 0.000000 7 H 1.720964 0.000000 8 O 2.583780 3.235924 0.000000 9 H 2.309632 3.455522 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 1.220451 -0.512220 0.001305 3 1 0 1.394134 -1.508457 -0.028718 4 1 0 2.019181 0.112232 0.019209 5 7 0 -1.096551 -0.742562 0.003631 6 1 0 -2.022205 -0.335101 -0.041835 7 1 0 -1.051459 -1.754552 0.025448 8 8 0 -0.036785 1.318008 -0.006395 9 1 0 -0.931322 1.698827 0.044824 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6954506 10.0652618 5.1860695 Standard basis: 6-31G(d) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 132 primitive gaussians, 70 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7897690076 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.26D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "/scratch/webmo-13362/54328/Gau-21213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4013399. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -225.607960604 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=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=3979968. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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= 1.23D+00 3.07D-01. 27 vectors produced by pass 2 Test12= 2.88D-15 3.33D-09 XBig12= 9.45D-03 2.52D-02. 27 vectors produced by pass 3 Test12= 2.88D-15 3.33D-09 XBig12= 1.08D-05 5.29D-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= 3.06D-12 3.36D-07. 2 vectors produced by pass 6 Test12= 2.88D-15 3.33D-09 XBig12= 1.28D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 146 with 30 vectors. Isotropic polarizability for W= 0.000000 24.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 1.03387 1.07375 1.10400 1.14361 Alpha virt. eigenvalues -- 1.26210 1.41071 1.42424 1.48765 1.50413 Alpha virt. eigenvalues -- 1.55355 1.62090 1.80103 1.83000 1.91479 Alpha virt. eigenvalues -- 2.05374 2.08216 2.21284 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 0.423502 -0.018993 -0.012980 0.395506 -0.016864 2 N 0.423502 6.815713 0.318017 0.309069 -0.092379 0.003128 3 H -0.018993 0.318017 0.306698 -0.013379 -0.002177 -0.000020 4 H -0.012980 0.309069 -0.013379 0.289194 0.003368 -0.000087 5 N 0.395506 -0.092379 -0.002177 0.003368 6.863703 0.315419 6 H -0.016864 0.003128 -0.000020 -0.000087 0.315419 0.305471 7 H -0.011549 -0.001215 0.001751 -0.000067 0.310097 -0.014463 8 O 0.417774 -0.080818 0.002219 0.000892 -0.067455 -0.001368 9 H -0.013172 0.005347 -0.000127 -0.000097 -0.005210 0.003015 7 8 9 1 C -0.011549 0.417774 -0.013172 2 N -0.001215 -0.080818 0.005347 3 H 0.001751 0.002219 -0.000127 4 H -0.000067 0.000892 -0.000097 5 N 0.310097 -0.067455 -0.005210 6 H -0.014463 -0.001368 0.003015 7 H 0.303687 0.002059 0.000040 8 O 0.002059 7.993195 0.248194 9 H 0.000040 0.248194 0.289818 Mulliken charges: 1 1 C 0.818209 2 N -0.700365 3 H 0.406011 4 H 0.424087 5 N -0.720871 6 H 0.405771 7 H 0.409659 8 O -0.514693 9 H 0.472193 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.818209 2 N 0.129733 5 N 0.094558 8 O -0.042499 APT charges: 1 1 C 1.447268 2 N -0.720338 3 H 0.308043 4 H 0.332481 5 N -0.727443 6 H 0.311258 7 H 0.303617 8 O -0.640140 9 H 0.385254 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.447268 2 N -0.079814 5 N -0.112567 8 O -0.254886 Electronic spatial extent (au): = 243.7100 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4235 Y= -1.7643 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= 0.2308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8349 YY= 2.5018 ZZ= -9.3367 XY= -2.9113 XZ= 0.0353 YZ= 0.2308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7988 YYY= -6.1846 ZZZ= -0.0156 XYY= -6.0905 XXY= -1.0870 XXZ= -0.2061 XZZ= -0.3310 YZZ= 1.6426 YYZ= 0.3499 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7861 YYYY= -78.9067 ZZZZ= -20.0397 XXXY= -1.8620 XXXZ= 0.8491 YYYX= -11.9259 YYYZ= 0.5857 ZZZX= 0.0360 ZZZY= 0.1255 XXYY= -24.6147 XXZZ= -28.6182 YYZZ= -24.4585 XXYZ= 0.4369 YYXZ= -0.6606 ZZXY= -0.7666 N-N= 1.327897690076D+02 E-N=-7.847547962389D+02 KE= 2.234876041570D+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 --- -13.0394 -10.6550 -0.0005 0.0010 0.0013 3.7748 Low frequencies --- 52.8989 391.6849 480.2062 Diagonal vibrational polarizability: 14.3332280 9.2970805 151.8946914 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 -- 52.5380 391.6842 480.2057 Red. masses -- 1.0548 1.2590 1.1879 Frc consts -- 0.0017 0.1138 0.1614 IR Inten -- 7.9361 26.0858 80.7247 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 -0.01 0.00 0.00 -0.08 0.02 0.02 0.09 3 1 0.00 -0.01 0.40 0.00 -0.02 0.52 0.08 0.03 -0.10 4 1 0.00 0.01 -0.26 0.00 -0.01 0.28 -0.02 0.08 -0.52 5 7 0.00 0.00 -0.03 0.00 0.01 0.11 -0.02 0.01 0.02 6 1 -0.02 0.01 0.55 0.02 -0.01 -0.58 0.00 0.08 0.11 7 1 0.00 -0.01 -0.28 0.00 -0.01 -0.54 -0.07 0.00 -0.68 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 -- 501.2220 506.6943 544.5778 Red. masses -- 1.6208 1.3882 2.9474 Frc consts -- 0.2399 0.2100 0.5150 IR Inten -- 308.8174 350.3454 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 0.08 0.08 -0.06 -0.06 -0.06 -0.03 0.11 -0.14 0.00 3 1 0.31 0.11 0.45 -0.24 -0.11 0.49 -0.14 -0.19 0.00 4 1 -0.08 0.27 0.32 0.06 -0.22 0.20 0.27 -0.35 -0.05 5 7 -0.09 0.05 -0.05 0.07 -0.04 -0.05 0.06 0.17 0.00 6 1 -0.01 0.27 0.31 0.00 -0.17 0.39 0.17 0.41 -0.01 7 1 -0.32 0.05 0.21 0.22 -0.03 -0.04 -0.22 0.16 0.03 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 -- 619.6172 725.8251 1029.9554 Red. masses -- 1.0507 7.1576 4.0670 Frc consts -- 0.2377 2.2217 2.5419 IR Inten -- 0.5516 1.4521 9.1949 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 0.01 0.00 0.01 -0.17 -0.22 0.06 0.00 3 1 0.01 0.01 -0.45 -0.03 0.01 -0.38 -0.09 0.10 0.01 4 1 0.00 -0.01 0.69 0.02 -0.02 -0.03 -0.37 0.24 0.00 5 7 0.00 0.00 0.04 0.00 -0.01 -0.14 0.20 0.22 0.00 6 1 -0.01 0.02 0.40 0.03 0.03 -0.27 0.08 -0.10 0.01 7 1 0.00 0.00 -0.39 -0.03 -0.01 -0.32 0.65 0.25 0.00 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 -- 1058.7307 1118.3666 1211.9974 Red. masses -- 1.3765 1.6176 1.2682 Frc consts -- 0.9091 1.1921 1.0976 IR Inten -- 17.4505 3.2227 169.0583 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 -0.05 0.11 0.00 0.11 0.08 0.00 0.06 -0.05 0.00 3 1 -0.56 0.03 -0.01 -0.42 -0.01 0.00 0.16 -0.04 0.01 4 1 0.23 -0.25 0.00 0.47 -0.37 0.00 0.03 -0.01 0.00 5 7 0.06 -0.07 0.00 -0.12 0.04 0.00 0.02 0.03 0.00 6 1 0.28 0.42 -0.01 -0.34 -0.43 0.01 0.02 0.02 -0.01 7 1 -0.47 -0.09 0.00 0.34 0.06 0.00 0.13 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 -- 1613.9461 1620.1847 1716.1875 Red. masses -- 2.3509 1.3072 1.4512 Frc consts -- 3.6080 2.0217 2.5184 IR Inten -- 109.1431 41.2308 174.5015 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 -0.03 -0.04 0.00 -0.01 0.03 0.00 0.05 -0.04 0.00 3 1 0.73 0.08 0.01 0.40 0.10 0.00 -0.27 -0.10 0.00 4 1 0.17 -0.29 -0.01 0.37 -0.46 -0.01 -0.24 0.34 0.01 5 7 0.00 -0.07 0.00 0.01 0.00 0.00 -0.09 -0.08 0.00 6 1 -0.01 -0.06 0.00 0.21 0.44 -0.01 0.21 0.60 -0.01 7 1 -0.44 -0.09 -0.01 0.44 0.03 0.01 0.54 -0.05 0.02 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 -- 1766.7210 3571.2132 3586.4870 Red. masses -- 3.9734 1.0467 1.0504 Frc consts -- 7.3071 7.8648 7.9604 IR Inten -- 527.0696 301.4145 52.1370 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 -0.22 0.07 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 3 1 0.46 0.20 0.01 -0.08 0.45 0.01 -0.07 0.42 0.01 4 1 0.12 -0.38 -0.01 -0.43 -0.34 -0.01 -0.44 -0.34 -0.01 5 7 -0.15 -0.05 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 6 1 -0.07 0.14 0.00 -0.42 0.19 -0.02 0.44 -0.20 0.02 7 1 0.41 -0.03 0.01 0.03 -0.52 0.01 -0.03 0.52 -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 -- 3679.9661 3690.1813 3730.2664 Red. masses -- 1.1063 1.1073 1.0679 Frc consts -- 8.8271 8.8837 8.7552 IR Inten -- 87.8056 170.4971 194.7622 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 0.00 -0.01 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 3 1 -0.02 0.11 0.00 -0.13 0.76 0.02 0.00 -0.02 0.00 4 1 0.08 0.06 0.00 0.48 0.37 0.01 0.01 0.01 0.00 5 7 -0.05 0.07 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.66 -0.30 0.03 -0.09 0.04 0.00 -0.06 0.03 0.00 7 1 0.03 -0.66 0.01 -0.01 0.12 0.00 0.00 0.01 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 179.30395 347.99788 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 198679.2 (Joules/Mol) 47.48547 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.59 563.55 690.91 721.15 729.02 (Kelvin) 783.53 891.49 1044.30 1481.87 1523.28 1609.08 1743.79 2322.11 2331.08 2469.21 2541.91 5138.17 5160.15 5294.64 5309.34 5367.01 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= -225.560032 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.759 17.412 71.361 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 9.246 Vibration 1 0.596 1.977 4.720 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 0.900471D-22 -22.045530 -50.761709 Total V=0 0.577454D+13 12.761518 29.384480 Vib (Bot) 0.130784D-33 -33.883447 -78.019519 Vib (Bot) 1 0.393374D+01 0.594806 1.369592 Vib (Bot) 2 0.457804D+00 -0.339321 -0.781315 Vib (Bot) 3 0.348220D+00 -0.458147 -1.054921 Vib (Bot) 4 0.327549D+00 -0.484724 -1.116117 Vib (Bot) 5 0.322431D+00 -0.491563 -1.131865 Vib (Bot) 6 0.289671D+00 -0.538096 -1.239011 Vib (Bot) 7 0.236113D+00 -0.626880 -1.443444 Vib (V=0) 0.838689D+01 0.923601 2.126670 Vib (V=0) 1 0.446539D+01 0.649860 1.496357 Vib (V=0) 2 0.117793D+01 0.071118 0.163756 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 0.090706 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 0.000003682 -0.000001200 -0.000000541 2 7 -0.000005783 -0.000007916 0.000002840 3 1 -0.000004884 0.000004106 0.000000176 4 1 -0.000005348 0.000002767 -0.000004573 5 7 0.000003330 -0.000001249 0.000001646 6 1 0.000004662 -0.000001095 0.000004294 7 1 0.000002004 0.000005779 0.000005129 8 8 -0.000002463 0.000002138 -0.000005859 9 1 0.000004800 -0.000003330 -0.000003111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007916 RMS 0.000003975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003784 RMS 0.000001598 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 0.11421 0.11872 0.12332 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= 78.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00126593 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000189 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 2.49904 0.00000 0.00000 0.00001 0.00001 2.49904 R2 2.51215 0.00000 0.00000 -0.00001 -0.00001 2.51215 R3 2.48351 0.00000 0.00000 0.00000 0.00000 2.48352 R4 1.91185 0.00000 0.00000 0.00000 0.00000 1.91185 R5 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621 R6 1.91313 0.00000 0.00000 -0.00001 -0.00001 1.91313 R7 1.91473 0.00000 0.00000 0.00000 0.00000 1.91472 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 2.00251 0.00000 0.00000 -0.00003 -0.00003 2.00248 A3 2.13712 0.00000 0.00000 0.00003 0.00003 2.13716 A4 2.14442 0.00000 0.00000 0.00000 0.00000 2.14443 A5 2.07663 0.00000 0.00000 -0.00001 -0.00001 2.07662 A6 2.06202 0.00000 0.00000 0.00001 0.00001 2.06203 A7 2.12945 0.00000 0.00000 0.00004 0.00004 2.12949 A8 2.12288 0.00000 0.00000 0.00001 0.00001 2.12289 A9 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03044 A10 2.00272 0.00000 0.00000 0.00004 0.00004 2.00276 D1 0.04058 0.00000 0.00000 -0.00173 -0.00173 0.03885 D2 -3.11770 0.00000 0.00000 -0.00143 -0.00143 -3.11912 D3 -3.10098 0.00000 0.00000 -0.00176 -0.00176 -3.10274 D4 0.02392 0.00000 0.00000 -0.00145 -0.00145 0.02247 D5 -3.09018 0.00000 0.00000 -0.00264 -0.00264 -3.09282 D6 0.01996 0.00000 0.00000 -0.00122 -0.00122 0.01874 D7 0.05138 0.00000 0.00000 -0.00261 -0.00261 0.04877 D8 -3.12166 0.00000 0.00000 -0.00120 -0.00120 -3.12286 D9 -3.08222 0.00000 0.00000 -0.00279 -0.00279 -3.08500 D10 0.05940 0.00000 0.00000 -0.00281 -0.00281 0.05659 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003692 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-5.471894D-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) 1.3224 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3294 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3142 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0117 -DE/DX = 0.0 ! ! R5 R(2,4) 1.014 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0124 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0132 -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) 114.7356 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.4481 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8665 -DE/DX = 0.0 ! ! A5 A(1,2,4) 118.982 -DE/DX = 0.0 ! ! A6 A(3,2,4) 118.1448 -DE/DX = 0.0 ! ! A7 A(1,5,6) 122.0087 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.632 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.3365 -DE/DX = 0.0 ! ! A10 A(1,8,9) 114.7476 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 2.3253 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -178.6308 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -177.6733 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 1.3706 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -177.0545 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 1.1436 -DE/DX = 0.0 ! ! D7 D(8,1,5,6) 2.9439 -DE/DX = 0.0 ! ! D8 D(8,1,5,7) -178.8579 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) -176.5981 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 22 07:45:36 2017.