Entering Gaussian System, Link 0=g09 Input=NSC_1317.com Output=NSC_1317.log Initial command: /afs/ics.muni.cz/software/g09-C01/amd64_linux26.emt64/g09/l1.exe /scratch/standag/job_2938882.arien.ics.muni.cz/Gau-18967.inp -scrdir=/scratch/standag/job_2938882.arien.ics.muni.cz/ Entering Link 1 = /afs/ics.muni.cz/software/g09-C01/amd64_linux26.emt64/g09/l1.exe PID= 18968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-Aug-2013 ****************************************** %NProcShared=1 Will use up to 1 processors via shared memory. %mem=320MB %rwf=/scratch/standag/job_2938882.arien.ics.muni.cz/,380MB ------------------- # HF/STO-3G pop=npa ------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7; 99/5=1,9=1/99; ------------ NSC_1317.mol ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.0576 -1.1981 -0.0071 C 0.6325 0. -0.0034 C -1.439 -1.2008 -0.0146 C -0.0576 1.1981 -0.0073 C -2.1339 0. -0.0186 C -1.439 1.2008 -0.0144 O -3.4928 0. -0.0265 N 2.1125 0. 0.0052 O 2.7215 -1.0548 0.009 O 2.7215 1.0548 0.0084 H 0.4838 -2.1326 -0.0085 H -1.9777 -2.1369 -0.0179 H 0.4837 2.1326 -0.0044 H -1.9777 2.1369 -0.0167 H -3.7777 -0.0001 0.8976 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057600 -1.198100 -0.007100 2 6 0 0.632500 0.000000 -0.003400 3 6 0 -1.439000 -1.200800 -0.014600 4 6 0 -0.057600 1.198100 -0.007300 5 6 0 -2.133900 0.000000 -0.018600 6 6 0 -1.439000 1.200800 -0.014400 7 8 0 -3.492800 0.000000 -0.026500 8 7 0 2.112500 0.000000 0.005200 9 8 0 2.721500 -1.054800 0.009000 10 8 0 2.721500 1.054800 0.008400 11 1 0 0.483800 -2.132600 -0.008500 12 1 0 -1.977700 -2.136900 -0.017900 13 1 0 0.483700 2.132600 -0.004400 14 1 0 -1.977700 2.136900 -0.016700 15 1 0 -3.777700 -0.000100 0.897600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382641 0.000000 3 C 1.381423 2.394401 0.000000 4 C 2.396200 1.382641 2.768220 0.000000 5 C 2.397206 2.766442 1.387380 2.397205 0.000000 6 C 2.768220 2.394401 2.401600 1.381421 1.387380 7 O 3.638189 4.125365 2.379108 3.638188 1.358923 8 N 2.478897 1.480025 3.749062 2.478898 4.246467 9 O 2.782839 2.340230 4.163128 3.577600 4.968730 10 O 3.577596 2.340227 4.732655 2.782836 4.968726 11 H 1.080003 2.137784 2.136691 3.374415 3.376453 12 H 2.137346 3.373380 1.080042 3.848262 2.142601 13 H 3.374400 2.137785 3.848173 1.079956 3.376391 14 H 3.848259 3.373376 3.380894 2.137339 2.142602 15 H 4.011587 4.501296 2.782680 4.011692 1.881888 6 7 8 9 10 6 C 0.000000 7 O 2.379109 0.000000 8 N 3.749061 5.605390 0.000000 9 O 4.732657 6.303284 1.217990 0.000000 10 O 4.163123 6.303281 1.217988 2.109600 0.000000 11 H 3.848214 4.512389 2.683437 2.483800 3.894497 12 H 3.380895 2.619531 4.614825 4.822255 5.680680 13 H 2.136616 4.512319 2.683480 3.894541 2.483861 14 H 1.080040 2.619535 4.614819 5.680677 4.822245 15 H 2.782701 0.967021 5.957418 6.643915 6.644027 11 12 13 14 15 11 H 0.000000 12 H 2.461522 0.000000 13 H 4.265202 4.928215 0.000000 14 H 4.928253 4.273800 2.461434 0.000000 15 H 4.850665 2.940077 4.849901 2.939849 0.000000 Stoichiometry C6H5NO3 Framework group C1[X(C6H5NO3)] Deg. of freedom 39 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 -0.011089 -1.198100 -0.012902 2 6 0 0.678984 0.000001 -0.005826 3 6 0 -1.392434 -1.200800 -0.027370 4 6 0 -0.011087 1.198100 -0.013313 5 6 0 -2.087304 -0.000001 -0.034982 6 6 0 -1.392434 1.200800 -0.027383 7 8 0 -3.446147 -0.000001 -0.049738 8 7 0 2.158922 0.000001 0.010240 9 8 0 2.767894 -1.054799 0.017206 10 8 0 2.767898 1.054801 0.016420 11 1 0 0.530310 -2.132600 -0.011488 12 1 0 -1.931111 -2.136901 -0.033305 13 1 0 0.530192 2.132600 -0.007765 14 1 0 -1.931115 2.136900 -0.032483 15 1 0 -3.735705 -0.000020 0.872913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0803323 0.8055731 0.6742557 Standard basis: STO-3G (5D, 7F) There are 55 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 55 basis functions, 165 primitive gaussians, 55 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.9791205436 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2014575. SCF Done: E(RHF) = -502.415066304 A.U. after 13 cycles Convg = 0.7220D-08 -V/T = 2.0086 ********************************************************************** 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) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.30455 -20.25147 -20.25144 -15.65737 -11.12492 Alpha occ. eigenvalues -- -11.11029 -11.08046 -11.08040 -11.06190 -11.06185 Alpha occ. eigenvalues -- -1.52118 -1.34664 -1.28766 -1.14176 -1.01863 Alpha occ. eigenvalues -- -1.00139 -0.87852 -0.82011 -0.76046 -0.69387 Alpha occ. eigenvalues -- -0.65757 -0.64644 -0.63619 -0.60359 -0.57475 Alpha occ. eigenvalues -- -0.57394 -0.57334 -0.51042 -0.48979 -0.46446 Alpha occ. eigenvalues -- -0.39494 -0.35004 -0.34565 -0.32292 -0.30599 Alpha occ. eigenvalues -- -0.27528 Alpha virt. eigenvalues -- 0.17918 0.23446 0.28692 0.47315 0.47817 Alpha virt. eigenvalues -- 0.54862 0.61360 0.63132 0.67127 0.70713 Alpha virt. eigenvalues -- 0.71263 0.79447 0.80125 0.84061 0.86168 Alpha virt. eigenvalues -- 0.88186 0.93547 1.07890 1.12106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.748344 0.509055 0.512856 -0.033471 -0.029410 -0.010740 2 C 0.509055 4.796915 -0.030122 0.509058 -0.012257 -0.030121 3 C 0.512856 -0.030122 4.796311 -0.010740 0.498879 -0.038051 4 C -0.033471 0.509058 -0.010740 4.748335 -0.029410 0.512856 5 C -0.029410 -0.012257 0.498879 -0.029410 4.731182 0.498882 6 C -0.010740 -0.030121 -0.038051 0.512856 0.498882 4.796301 7 O 0.000362 0.000009 -0.024656 0.000362 0.294143 -0.024656 8 N -0.022395 0.300290 0.000505 -0.022395 0.000006 0.000505 9 O -0.001611 -0.031583 -0.000002 0.000338 0.000000 -0.000002 10 O 0.000338 -0.031583 -0.000002 -0.001611 0.000000 -0.000002 11 H 0.393894 -0.025317 -0.023840 0.001370 0.001393 0.000023 12 H -0.024682 0.001414 0.395501 0.000038 -0.025478 0.001374 13 H 0.001370 -0.025316 0.000023 0.393904 0.001394 -0.023844 14 H 0.000038 0.001414 0.001374 -0.024682 -0.025478 0.395502 15 H -0.000052 0.000009 -0.000595 -0.000052 -0.045754 -0.000594 7 8 9 10 11 12 1 C 0.000362 -0.022395 -0.001611 0.000338 0.393894 -0.024682 2 C 0.000009 0.300290 -0.031583 -0.031583 -0.025317 0.001414 3 C -0.024656 0.000505 -0.000002 -0.000002 -0.023840 0.395501 4 C 0.000362 -0.022395 0.000338 -0.001611 0.001370 0.000038 5 C 0.294143 0.000006 0.000000 0.000000 0.001393 -0.025478 6 C -0.024656 0.000505 -0.000002 -0.000002 0.000023 0.001374 7 O 7.794131 0.000000 0.000000 0.000000 -0.000005 -0.001012 8 N 0.000000 6.008829 0.285749 0.285750 -0.002503 -0.000008 9 O 0.000000 0.285749 7.987486 -0.035229 0.001203 0.000000 10 O 0.000000 0.285750 -0.035229 7.987482 0.000016 0.000000 11 H -0.000005 -0.002503 0.001203 0.000016 0.558617 -0.004035 12 H -0.001012 -0.000008 0.000000 0.000000 -0.004035 0.574600 13 H -0.000005 -0.002503 0.000016 0.001202 -0.000038 0.000002 14 H -0.001012 -0.000008 0.000000 0.000000 0.000002 -0.000036 15 H 0.263554 0.000000 0.000000 0.000000 0.000001 0.000182 13 14 15 1 C 0.001370 0.000038 -0.000052 2 C -0.025316 0.001414 0.000009 3 C 0.000023 0.001374 -0.000595 4 C 0.393904 -0.024682 -0.000052 5 C 0.001394 -0.025478 -0.045754 6 C -0.023844 0.395502 -0.000594 7 O -0.000005 -0.001012 0.263554 8 N -0.002503 -0.000008 0.000000 9 O 0.000016 0.000000 0.000000 10 O 0.001202 0.000000 0.000000 11 H -0.000038 0.000002 0.000001 12 H 0.000002 -0.000036 0.000182 13 H 0.558612 -0.004036 0.000001 14 H -0.004036 0.574604 0.000182 15 H 0.000001 0.000182 0.567432 Mulliken atomic charges: 1 1 C -0.043896 2 C 0.068133 3 C -0.077443 4 C -0.043899 5 C 0.141907 6 C -0.077434 7 O -0.301215 8 N 0.168176 9 O -0.206366 10 O -0.206363 11 H 0.099218 12 H 0.082140 13 H 0.099217 14 H 0.082136 15 H 0.215687 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055322 2 C 0.068133 3 C 0.004697 4 C 0.055319 5 C 0.141907 6 C 0.004702 7 O -0.085528 8 N 0.168176 9 O -0.206366 10 O -0.206363 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1535.1557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7591 Y= 0.0000 Z= 1.3441 Tot= 3.9922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5664 YY= -50.3838 ZZ= -50.1052 XY= 0.0000 XZ= -5.3979 YZ= 0.0074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8812 YY= 4.3013 ZZ= 4.5799 XY= 0.0000 XZ= -5.3979 YZ= 0.0074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.9748 YYY= -0.0001 ZZZ= 1.4357 XYY= -7.4696 XXY= -0.0007 XXZ= 19.8058 XZZ= 3.4078 YZZ= -0.0001 YYZ= -0.0516 XYZ= 0.0067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1402.9401 YYYY= -319.0735 ZZZZ= -38.1125 XXXY= 0.0018 XXXZ= -76.6484 YYYX= -0.0009 YYYZ= 0.0345 ZZZX= -3.7541 ZZZY= -0.0038 XXYY= -285.6952 XXZZ= -194.9626 YYZZ= -65.5290 XXYZ= 0.0180 YYXZ= -0.1441 ZZXY= 0.0003 N-N= 4.959791205436D+02 E-N=-2.172579173693D+03 KE= 4.981511487846D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NSC_1317.mol Storage needed: 9820 in NPA ( 41941795 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99993 -11.00189 2 C 1 S Val( 2S) 1.07519 -0.22110 3 C 1 px Val( 2p) 0.98996 0.10587 4 C 1 py Val( 2p) 0.99547 0.10074 5 C 1 pz Val( 2p) 0.96013 -0.02866 6 C 2 S Cor( 1S) 1.99976 -11.04302 7 C 2 S Val( 2S) 1.05719 -0.24306 8 C 2 px Val( 2p) 0.80246 0.12870 9 C 2 py Val( 2p) 0.99231 0.09934 10 C 2 pz Val( 2p) 1.09125 -0.07417 11 C 3 S Cor( 1S) 1.99994 -10.98479 12 C 3 S Val( 2S) 1.07532 -0.21529 13 C 3 px Val( 2p) 0.97914 0.11685 14 C 3 py Val( 2p) 0.99631 0.10694 15 C 3 pz Val( 2p) 1.02878 -0.03876 16 C 4 S Cor( 1S) 1.99993 -11.00189 17 C 4 S Val( 2S) 1.07517 -0.22109 18 C 4 px Val( 2p) 0.98996 0.10586 19 C 4 py Val( 2p) 0.99548 0.10075 20 C 4 pz Val( 2p) 0.96013 -0.02866 21 C 5 S Cor( 1S) 1.99978 -11.05743 22 C 5 S Val( 2S) 1.04679 -0.22567 23 C 5 px Val( 2p) 0.81882 0.15036 24 C 5 py Val( 2p) 0.97675 0.11159 25 C 5 pz Val( 2p) 0.96223 -0.04078 26 C 6 S Cor( 1S) 1.99994 -10.98479 27 C 6 S Val( 2S) 1.07532 -0.21529 28 C 6 px Val( 2p) 0.97914 0.11685 29 C 6 py Val( 2p) 0.99631 0.10693 30 C 6 pz Val( 2p) 1.02878 -0.03876 31 O 7 S Cor( 1S) 1.99999 -20.19802 32 O 7 S Val( 2S) 1.72524 -1.03981 33 O 7 px Val( 2p) 1.25445 -0.12161 34 O 7 py Val( 2p) 1.96954 -0.42032 35 O 7 pz Val( 2p) 1.37392 -0.19492 36 N 8 S Cor( 1S) 1.99999 -15.57970 37 N 8 S Val( 2S) 1.31091 -0.68655 38 N 8 px Val( 2p) 1.12419 -0.15916 39 N 8 py Val( 2p) 1.05702 -0.10902 40 N 8 pz Val( 2p) 1.21193 -0.28518 41 O 9 S Cor( 1S) 1.99999 -20.14039 42 O 9 S Val( 2S) 1.84360 -1.05719 43 O 9 px Val( 2p) 1.70163 -0.26297 44 O 9 py Val( 2p) 1.29984 -0.08923 45 O 9 pz Val( 2p) 1.40471 -0.18936 46 O 10 S Cor( 1S) 1.99999 -20.14040 47 O 10 S Val( 2S) 1.84359 -1.05720 48 O 10 px Val( 2p) 1.70163 -0.26297 49 O 10 py Val( 2p) 1.29984 -0.08923 50 O 10 pz Val( 2p) 1.40471 -0.18936 51 H 11 S Val( 1S) 0.93228 0.05473 52 H 12 S Val( 1S) 0.94517 0.05047 53 H 13 S Val( 1S) 0.93229 0.05473 54 H 14 S Val( 1S) 0.94517 0.05046 55 H 15 S Val( 1S) 0.77069 0.04808 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.02068 1.99993 4.02075 0.00000 6.02068 C 2 0.05703 1.99976 3.94322 0.00000 5.94297 C 3 -0.07950 1.99994 4.07956 0.00000 6.07950 C 4 -0.02067 1.99993 4.02075 0.00000 6.02067 C 5 0.19564 1.99978 3.80459 0.00000 5.80436 C 6 -0.07948 1.99994 4.07955 0.00000 6.07948 O 7 -0.32315 1.99999 6.32315 0.00000 8.32315 N 8 0.29596 1.99999 4.70404 0.00000 6.70404 O 9 -0.24977 1.99999 6.24978 0.00000 8.24977 O 10 -0.24977 1.99999 6.24978 0.00000 8.24977 H 11 0.06772 0.00000 0.93228 0.00000 0.93228 H 12 0.05483 0.00000 0.94517 0.00000 0.94517 H 13 0.06771 0.00000 0.93229 0.00000 0.93229 H 14 0.05483 0.00000 0.94517 0.00000 0.94517 H 15 0.22931 0.00000 0.77069 0.00000 0.77069 ======================================================================= * Total * 0.00000 19.99923 52.00077 0.00000 72.00000 Natural Population -------------------------------------------------------- Core 19.99923 ( 99.9962% of 20) Valence 52.00077 (100.0015% of 52) Natural Minimal Basis 72.00000 (100.0000% of 72) Natural Rydberg Basis 0.00000 ( 0.0000% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 2.95) C 2 [core]2S( 1.06)2p( 2.89) C 3 [core]2S( 1.08)2p( 3.00) C 4 [core]2S( 1.08)2p( 2.95) C 5 [core]2S( 1.05)2p( 2.76) C 6 [core]2S( 1.08)2p( 3.00) O 7 [core]2S( 1.73)2p( 4.60) N 8 [core]2S( 1.31)2p( 3.39) O 9 [core]2S( 1.84)2p( 4.41) O 10 [core]2S( 1.84)2p( 4.41) H 11 1S( 0.93) H 12 1S( 0.95) H 13 1S( 0.93) H 14 1S( 0.95) H 15 1S( 0.77) NBO analysis skipped by request. 1\1\GINC-PERIAN4-1\SP\RHF\STO-3G\C6H5N1O3\STANDAG\03-Aug-2013\0\\# HF/ STO-3G pop=npa\\NSC_1317.mol\\0,1\C,0,-0.0576,-1.1981,-0.0071\C,0,0.63 25,0.,-0.0034\C,0,-1.439,-1.2008,-0.0146\C,0,-0.0576,1.1981,-0.0073\C, 0,-2.1339,0.,-0.0186\C,0,-1.439,1.2008,-0.0144\O,0,-3.4928,0.,-0.0265\ N,0,2.1125,0.,0.0052\O,0,2.7215,-1.0548,0.009\O,0,2.7215,1.0548,0.0084 \H,0,0.4838,-2.1326,-0.0085\H,0,-1.9777,-2.1369,-0.0179\H,0,0.4837,2.1 326,-0.0044\H,0,-1.9777,2.1369,-0.0167\H,0,-3.7777,-0.0001,0.8976\\Ver sion=EM64L-G09RevC.01\State=1-A\HF=-502.4150663\RMSD=7.220e-09\Dipole= -1.4762653,-0.0000542,0.53626\Quadrupole=-6.6432293,3.1979116,3.445317 7,0.0003503,-3.9624972,0.005508\PG=C01 [X(C6H5N1O3)]\\@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 3 23:46:39 2013.