Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/298331/Gau-30264.inp" -scrdir="/scratch/webmo-13362/298331/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30265. 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 24-Sep-2018 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----- NHCl2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N Cl 1 B1 Cl 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.77855 B2 1.77855 B3 1.02223 A1 110.41308 A2 101.45791 D1 -106.95977 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.778550 3 17 0 1.666861 0.000000 -0.620334 4 1 0 -0.292241 0.958285 -0.203064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 Cl 1.778550 0.000000 3 Cl 1.778550 2.921142 0.000000 4 H 1.022228 2.220475 2.220475 0.000000 Stoichiometry Cl2HN Framework group CS[SG(HN),X(Cl2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022816 0.813093 0.000000 2 17 0 -0.022816 -0.201783 1.460571 3 17 0 -0.022816 -0.201783 -1.460571 4 1 0 0.935469 1.168958 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 35.1720291 3.3690499 3.1051695 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 59 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 103 basis functions, 168 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 134.8928760969 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 103 RedAO= T EigKep= 1.75D-03 NBF= 59 44 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 59 44 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. 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') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=21594663. 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) = -975.745177033 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0024 ********************************************************************** 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') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59167-101.59167 -14.44517 -9.50372 -9.50372 Alpha occ. eigenvalues -- -7.27081 -7.27081 -7.25772 -7.25772 -7.25701 Alpha occ. eigenvalues -- -7.25701 -0.99531 -0.85077 -0.74912 -0.52664 Alpha occ. eigenvalues -- -0.48908 -0.43027 -0.34844 -0.34656 -0.32928 Alpha occ. eigenvalues -- -0.28849 Alpha virt. eigenvalues -- -0.10130 -0.04351 0.00286 0.04494 0.04881 Alpha virt. eigenvalues -- 0.06024 0.08504 0.08755 0.09176 0.11591 Alpha virt. eigenvalues -- 0.12249 0.13406 0.17440 0.20547 0.25335 Alpha virt. eigenvalues -- 0.33797 0.38100 0.39112 0.39905 0.41264 Alpha virt. eigenvalues -- 0.42887 0.43294 0.43990 0.44289 0.46034 Alpha virt. eigenvalues -- 0.46239 0.46391 0.49222 0.56764 0.58104 Alpha virt. eigenvalues -- 0.63135 0.66162 0.72997 0.86485 0.87279 Alpha virt. eigenvalues -- 1.03685 1.04833 1.08505 1.09602 1.22012 Alpha virt. eigenvalues -- 1.32329 1.56852 1.63749 1.82321 1.88566 Alpha virt. eigenvalues -- 2.21883 2.22701 2.25896 2.26032 2.30874 Alpha virt. eigenvalues -- 2.32892 2.34303 2.34727 2.35252 2.40227 Alpha virt. eigenvalues -- 2.40546 2.42781 2.48431 2.51122 2.52386 Alpha virt. eigenvalues -- 2.62139 2.66555 2.89226 3.81301 3.92216 Alpha virt. eigenvalues -- 4.26193 4.79430 4.81105 4.85003 5.03610 Alpha virt. eigenvalues -- 5.12677 9.65214 9.68941 25.77867 25.78876 Alpha virt. eigenvalues -- 25.82392 25.86914 26.54937 26.96369 35.37049 Alpha virt. eigenvalues -- 215.61733 215.68092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59167-101.59167 -14.44517 -9.50372 -9.50372 1 1 N 1S 0.00000 0.00000 0.55743 -0.00001 0.00000 2 2S 0.00000 0.00000 0.46597 -0.00003 0.00000 3 2PX 0.00000 0.00000 0.00123 0.00006 0.00000 4 2PY 0.00000 0.00000 -0.00169 -0.00014 0.00000 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.00020 6 3S -0.00002 0.00000 0.01517 -0.00024 0.00000 7 3PX -0.00001 0.00000 0.00087 -0.00029 0.00000 8 3PY 0.00000 0.00000 0.00094 0.00004 0.00000 9 3PZ 0.00000 0.00001 0.00000 0.00000 0.00013 10 4S 0.00024 0.00000 -0.01090 0.00429 0.00000 11 4PX 0.00016 0.00000 0.00126 0.00292 0.00000 12 4PY -0.00010 0.00000 0.00279 -0.00194 0.00000 13 4PZ 0.00000 0.00005 0.00000 0.00000 0.00156 14 5S 0.00196 0.00000 0.00809 0.03847 0.00000 15 5PX 0.00036 0.00000 -0.00072 0.00714 0.00000 16 5PY -0.00041 0.00000 -0.00155 -0.00804 0.00000 17 5PZ 0.00000 0.00004 0.00000 0.00000 0.00039 18 6D 0 0.00001 0.00000 0.00010 0.00009 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003 20 6D-1 0.00000 -0.00002 0.00000 0.00000 -0.00026 21 6D+2 0.00000 0.00000 0.00001 -0.00006 0.00000 22 6D-2 0.00000 0.00000 0.00013 -0.00006 0.00000 23 7D 0 -0.00002 0.00000 -0.00135 -0.00027 0.00000 24 7D+1 0.00000 -0.00001 0.00000 0.00000 -0.00020 25 7D-1 0.00000 0.00005 0.00000 0.00000 0.00077 26 7D+2 0.00002 0.00000 0.00120 0.00035 0.00000 27 7D-2 0.00002 0.00000 0.00059 0.00040 0.00000 28 2 Cl 1S 0.29105 0.29105 0.00000 -0.08613 -0.08613 29 2S 0.46250 0.46250 0.00000 -0.23121 -0.23120 30 3S 0.01060 0.01060 0.00001 0.35193 0.35185 31 4S -0.00281 -0.00279 -0.00003 0.43165 0.43188 32 5S 0.00109 0.00102 -0.00048 0.04209 0.04091 33 6S -0.00093 -0.00064 0.00228 -0.02020 -0.01506 34 7S -0.00042 0.00032 -0.00275 -0.00796 0.00722 35 7PX -0.00004 0.00000 0.00015 -0.00090 0.00002 36 7PY -0.00004 0.00002 -0.00108 -0.00080 0.00038 37 7PZ 0.00007 -0.00021 0.00150 0.00153 -0.00434 38 8PX 0.00000 0.00000 0.00000 0.00014 0.00016 39 8PY 0.00003 0.00003 0.00000 0.00184 0.00186 40 8PZ -0.00004 -0.00005 -0.00005 -0.00267 -0.00275 41 9PX 0.00000 0.00000 0.00000 -0.00006 -0.00005 42 9PY 0.00000 0.00000 0.00000 -0.00067 -0.00066 43 9PZ -0.00001 -0.00001 -0.00002 0.00097 0.00095 44 10PX 0.00000 -0.00001 0.00001 0.00007 -0.00001 45 10PY -0.00002 -0.00003 -0.00011 0.00041 0.00032 46 10PZ 0.00003 0.00006 0.00034 -0.00063 -0.00022 47 11PX 0.00000 0.00001 -0.00005 -0.00007 0.00006 48 11PY 0.00001 0.00003 0.00068 -0.00017 0.00009 49 11PZ 0.00000 -0.00008 -0.00134 0.00043 -0.00087 50 12PX -0.00004 0.00000 -0.00004 -0.00072 -0.00003 51 12PY -0.00013 -0.00007 0.00083 -0.00237 -0.00118 52 12PZ 0.00026 0.00019 -0.00108 0.00486 0.00355 53 13D 0 0.00001 0.00001 -0.00003 0.00046 0.00055 54 13D+1 0.00000 0.00000 0.00000 -0.00008 0.00000 55 13D-1 -0.00001 -0.00001 0.00000 -0.00069 -0.00063 56 13D+2 0.00000 -0.00001 -0.00001 -0.00017 -0.00027 57 13D-2 0.00000 0.00000 0.00000 0.00005 0.00002 58 14D 0 -0.00003 -0.00002 0.00057 -0.00058 -0.00057 59 14D+1 0.00002 0.00000 0.00002 0.00032 -0.00003 60 14D-1 0.00004 0.00002 -0.00066 0.00086 0.00046 61 14D+2 0.00000 0.00001 -0.00021 0.00001 0.00032 62 14D-2 -0.00001 0.00000 -0.00003 -0.00011 0.00002 63 3 Cl 1S 0.29105 -0.29105 0.00000 -0.08613 0.08613 64 2S 0.46250 -0.46250 0.00000 -0.23121 0.23120 65 3S 0.01060 -0.01060 0.00001 0.35193 -0.35185 66 4S -0.00281 0.00279 -0.00003 0.43165 -0.43188 67 5S 0.00109 -0.00102 -0.00048 0.04209 -0.04091 68 6S -0.00093 0.00064 0.00228 -0.02020 0.01506 69 7S -0.00042 -0.00032 -0.00275 -0.00796 -0.00722 70 7PX -0.00004 0.00000 0.00015 -0.00090 -0.00002 71 7PY -0.00004 -0.00002 -0.00108 -0.00080 -0.00038 72 7PZ -0.00007 -0.00021 -0.00150 -0.00153 -0.00434 73 8PX 0.00000 0.00000 0.00000 0.00014 -0.00016 74 8PY 0.00003 -0.00003 0.00000 0.00184 -0.00186 75 8PZ 0.00004 -0.00005 0.00005 0.00267 -0.00275 76 9PX 0.00000 0.00000 0.00000 -0.00006 0.00005 77 9PY 0.00000 0.00000 0.00000 -0.00067 0.00066 78 9PZ 0.00001 -0.00001 0.00002 -0.00097 0.00095 79 10PX 0.00000 0.00001 0.00001 0.00007 0.00001 80 10PY -0.00002 0.00003 -0.00011 0.00041 -0.00032 81 10PZ -0.00003 0.00006 -0.00034 0.00063 -0.00022 82 11PX 0.00000 -0.00001 -0.00005 -0.00007 -0.00006 83 11PY 0.00001 -0.00003 0.00068 -0.00017 -0.00009 84 11PZ 0.00000 -0.00008 0.00134 -0.00043 -0.00087 85 12PX -0.00004 0.00000 -0.00004 -0.00072 0.00003 86 12PY -0.00013 0.00007 0.00083 -0.00237 0.00118 87 12PZ -0.00026 0.00019 0.00108 -0.00486 0.00355 88 13D 0 0.00001 -0.00001 -0.00003 0.00046 -0.00055 89 13D+1 0.00000 0.00000 0.00000 0.00008 0.00000 90 13D-1 0.00001 -0.00001 0.00000 0.00069 -0.00063 91 13D+2 0.00000 0.00001 -0.00001 -0.00017 0.00027 92 13D-2 0.00000 0.00000 0.00000 0.00005 -0.00002 93 14D 0 -0.00003 0.00002 0.00057 -0.00058 0.00057 94 14D+1 -0.00002 0.00000 -0.00002 -0.00032 -0.00003 95 14D-1 -0.00004 0.00002 0.00066 -0.00086 0.00046 96 14D+2 0.00000 -0.00001 -0.00021 0.00001 -0.00032 97 14D-2 -0.00001 0.00000 -0.00003 -0.00011 -0.00002 98 4 H 1S -0.00002 0.00000 -0.00028 -0.00042 0.00000 99 2S -0.00006 0.00000 -0.00264 -0.00104 0.00000 100 3S -0.00069 0.00000 0.00092 -0.01357 0.00000 101 4PX 0.00002 0.00000 0.00182 0.00026 0.00000 102 4PY 0.00002 0.00000 0.00049 0.00026 0.00000 103 4PZ 0.00000 0.00002 0.00000 0.00000 0.00034 6 7 8 9 10 O O O O O Eigenvalues -- -7.27081 -7.27081 -7.25772 -7.25772 -7.25701 1 1 N 1S 0.00000 0.00003 0.00000 0.00000 0.00000 2 2S 0.00000 0.00007 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00007 0.00000 0.00000 0.00000 5 2PZ -0.00010 0.00000 0.00001 0.00000 0.00000 6 3S 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1.01460 34 7S 0.05872 35 7PX -0.01867 36 7PY -0.00193 37 7PZ 0.00518 38 8PX 1.54170 39 8PY 1.54629 40 8PZ 1.55215 41 9PX 0.43190 42 9PY 0.42340 43 9PZ 0.41250 44 10PX 0.41380 45 10PY 0.36492 46 10PZ 0.30290 47 11PX 1.09302 48 11PY 0.95087 49 11PZ 0.76438 50 12PX 0.52910 51 12PY 0.41021 52 12PZ 0.25612 53 13D 0 0.00212 54 13D+1 0.00110 55 13D-1 0.00342 56 13D+2 0.00064 57 13D-2 0.00061 58 14D 0 0.01425 59 14D+1 0.01084 60 14D-1 0.01954 61 14D+2 0.00450 62 14D-2 0.00647 63 3 Cl 1S 0.77734 64 2S 1.18760 65 3S 0.89342 66 4S 1.09021 67 5S 1.03691 68 6S 1.01460 69 7S 0.05872 70 7PX -0.01867 71 7PY -0.00193 72 7PZ 0.00518 73 8PX 1.54170 74 8PY 1.54629 75 8PZ 1.55215 76 9PX 0.43190 77 9PY 0.42340 78 9PZ 0.41250 79 10PX 0.41380 80 10PY 0.36492 81 10PZ 0.30290 82 11PX 1.09302 83 11PY 0.95087 84 11PZ 0.76438 85 12PX 0.52910 86 12PY 0.41021 87 12PZ 0.25612 88 13D 0 0.00212 89 13D+1 0.00110 90 13D-1 0.00342 91 13D+2 0.00064 92 13D-2 0.00061 93 14D 0 0.01425 94 14D+1 0.01084 95 14D-1 0.01954 96 14D+2 0.00450 97 14D-2 0.00647 98 4 H 1S 0.27417 99 2S 0.41190 100 3S 0.04276 101 4PX 0.02497 102 4PY 0.01188 103 4PZ 0.00574 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.721729 -0.007606 -0.007606 0.321754 2 Cl -0.007606 17.104961 0.018815 -0.016016 3 Cl -0.007606 0.018815 17.104961 -0.016016 4 H 0.321754 -0.016016 -0.016016 0.481700 Mulliken charges: 1 1 N -0.028271 2 Cl -0.100154 3 Cl -0.100154 4 H 0.228579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.200308 2 Cl -0.100154 3 Cl -0.100154 Electronic spatial extent (au): = 357.6951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3692 Y= 0.4888 Z= 0.0000 Tot= 1.4539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1320 YY= -30.8612 ZZ= -30.9903 XY= 2.3780 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1375 YY= 0.1333 ZZ= 0.0042 XY= 2.3780 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0727 YYY= 0.2105 ZZZ= 0.0000 XYY= 2.9560 XXY= 1.7686 XXZ= 0.0000 XZZ= -0.5407 YZZ= -4.7860 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.0247 YYYY= -68.3388 ZZZZ= -337.7465 XXXY= 0.8999 XXXZ= 0.0000 YYYX= 2.6904 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.5452 XXZZ= -69.2142 YYZZ= -67.5743 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1453 N-N= 1.348928760969D+02 E-N=-2.587014721966D+03 KE= 9.733729963417D+02 Symmetry A' KE= 5.120448618816D+02 Symmetry A" KE= 4.613281344601D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591669 137.005921 2 O -101.591669 137.005979 3 O -14.445167 22.060583 4 O -9.503723 21.500112 5 O -9.503716 21.500016 6 O -7.270809 20.532457 7 O -7.270809 20.532498 8 O -7.257723 20.554258 9 O -7.257723 20.554271 10 O -7.257008 20.555501 11 O -7.257008 20.555434 12 O -0.995312 2.274885 13 O -0.850766 3.205890 14 O -0.749116 2.990909 15 O -0.526643 1.829698 16 O -0.489083 2.299555 17 O -0.430269 1.900069 18 O -0.348435 2.395054 19 O -0.346555 2.438195 20 O -0.329282 2.572215 21 O -0.288492 2.422997 22 V -0.101296 2.475397 23 V -0.043512 2.472759 24 V 0.002858 0.594410 25 V 0.044941 0.483264 26 V 0.048811 0.530787 27 V 0.060237 0.344883 28 V 0.085038 0.455262 29 V 0.087548 0.577271 30 V 0.091759 0.358927 31 V 0.115908 0.375729 32 V 0.122486 0.555065 33 V 0.134058 0.426600 34 V 0.174404 0.617235 35 V 0.205468 0.496216 36 V 0.253353 0.837667 37 V 0.337968 1.450744 38 V 0.381003 1.482296 39 V 0.391124 1.530112 40 V 0.399051 1.520765 41 V 0.412643 1.533945 42 V 0.428870 1.632948 43 V 0.432940 1.651130 44 V 0.439901 1.819481 45 V 0.442893 1.603552 46 V 0.460339 1.637270 47 V 0.462388 1.642134 48 V 0.463911 1.740909 49 V 0.492220 1.757988 50 V 0.567643 1.942553 51 V 0.581040 1.884785 52 V 0.631347 2.296890 53 V 0.661619 2.408116 54 V 0.729973 1.865209 55 V 0.864850 2.016689 56 V 0.872793 2.210072 57 V 1.036851 4.005776 58 V 1.048334 2.373269 59 V 1.085047 3.771706 60 V 1.096015 2.130814 61 V 1.220120 2.688186 62 V 1.323293 2.545098 63 V 1.568524 3.574472 64 V 1.637491 3.246810 65 V 1.823211 2.975331 66 V 1.885660 3.774508 67 V 2.218825 8.419586 68 V 2.227007 7.853516 69 V 2.258960 7.913288 70 V 2.260322 7.942862 71 V 2.308738 5.596307 72 V 2.328919 5.738747 73 V 2.343035 5.607460 74 V 2.347273 5.762994 75 V 2.352524 5.766928 76 V 2.402269 5.547157 77 V 2.405458 5.675242 78 V 2.427811 6.543175 79 V 2.484313 5.725849 80 V 2.511217 5.823783 81 V 2.523861 5.751355 82 V 2.621392 4.543299 83 V 2.665547 6.917320 84 V 2.892257 6.949561 85 V 3.813007 8.973633 86 V 3.922163 9.162813 87 V 4.261926 9.040784 88 V 4.794301 7.342556 89 V 4.811046 7.338007 90 V 4.850030 7.388388 91 V 5.036097 7.651282 92 V 5.126765 7.696750 93 V 9.652138 37.160711 94 V 9.689407 37.233464 95 V 25.778670 43.970239 96 V 25.788762 43.996133 97 V 25.823923 44.073960 98 V 25.869136 44.179578 99 V 26.549369 45.795528 100 V 26.963686 46.706482 101 V 35.370487 89.002678 102 V 215.617326 553.001393 103 V 215.680922 553.073285 Total kinetic energy from orbitals= 9.733729963417D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/298331/Gau-30265.EIn" output file "/scratch/webmo-13362/298331/Gau-30265.EOu" message file "/scratch/webmo-13362/298331/Gau-30265.EMs" fchk file "/scratch/webmo-13362/298331/Gau-30265.EFC" mat. el file "/scratch/webmo-13362/298331/Gau-30265.EUF" Writing Wrt12E file "/scratch/webmo-13362/298331/Gau-30265.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 5356 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: NHCl2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99999 -14.44506 2 N 1 s Val( 2s) 1.65328 -0.66922 3 N 1 s Ryd( 3s) 0.00608 0.71932 4 N 1 s Ryd( 4s) 0.00028 1.95057 5 N 1 s Ryd( 5s) 0.00000 33.97470 6 N 1 px Val( 2p) 1.58842 -0.29534 7 N 1 px Ryd( 3p) 0.00282 0.54964 8 N 1 px Ryd( 4p) 0.00091 0.93487 9 N 1 px Ryd( 5p) 0.00003 3.89602 10 N 1 py Val( 2p) 1.28002 -0.30214 11 N 1 py Ryd( 3p) 0.00177 0.48864 12 N 1 py Ryd( 4p) 0.00064 0.79680 13 N 1 py Ryd( 5p) 0.00004 3.90741 14 N 1 pz Val( 2p) 1.04636 -0.29608 15 N 1 pz Ryd( 3p) 0.00243 0.58543 16 N 1 pz Ryd( 4p) 0.00050 1.35601 17 N 1 pz Ryd( 5p) 0.00002 3.90029 18 N 1 dxy Ryd( 3d) 0.00419 1.14901 19 N 1 dxy Ryd( 4d) 0.00003 4.76968 20 N 1 dxz Ryd( 3d) 0.00290 1.06797 21 N 1 dxz Ryd( 4d) 0.00000 4.78308 22 N 1 dyz Ryd( 3d) 0.00828 1.36632 23 N 1 dyz Ryd( 4d) 0.00001 5.10691 24 N 1 dx2y2 Ryd( 3d) 0.00731 1.29633 25 N 1 dx2y2 Ryd( 4d) 0.00002 4.89870 26 N 1 dz2 Ryd( 3d) 0.00506 1.22546 27 N 1 dz2 Ryd( 4d) 0.00003 4.89983 28 Cl 2 s Cor( 1s) 2.00000 -101.41013 29 Cl 2 s Cor( 2s) 1.99999 -9.68510 30 Cl 2 s Val( 3s) 1.90620 -0.78022 31 Cl 2 s Ryd( 4s) 0.00274 0.90412 32 Cl 2 s Ryd( 5s) 0.00046 2.14125 33 Cl 2 s Ryd( 6s) 0.00000 17.46739 34 Cl 2 s Ryd( 7s) 0.00000 207.50584 35 Cl 2 px Cor( 2p) 2.00000 -7.25706 36 Cl 2 px Val( 3p) 1.99212 -0.34548 37 Cl 2 px Ryd( 4p) 0.00131 0.41487 38 Cl 2 px Ryd( 5p) 0.00011 0.50432 39 Cl 2 px Ryd( 6p) 0.00003 7.90208 40 Cl 2 px Ryd( 7p) 0.00000 19.55630 41 Cl 2 py Cor( 2p) 2.00000 -7.26151 42 Cl 2 py Val( 3p) 1.67312 -0.32455 43 Cl 2 py Ryd( 4p) 0.00255 0.43908 44 Cl 2 py Ryd( 5p) 0.00004 0.46756 45 Cl 2 py Ryd( 6p) 0.00001 8.22812 46 Cl 2 py Ryd( 7p) 0.00000 18.77515 47 Cl 2 pz Cor( 2p) 2.00000 -7.26703 48 Cl 2 pz Val( 3p) 1.28580 -0.30500 49 Cl 2 pz Ryd( 4p) 0.00329 0.48482 50 Cl 2 pz Ryd( 5p) 0.00008 0.50375 51 Cl 2 pz Ryd( 6p) 0.00004 8.84695 52 Cl 2 pz Ryd( 7p) 0.00000 18.04762 53 Cl 2 dxy Ryd( 3d) 0.00144 0.56966 54 Cl 2 dxy Ryd( 4d) 0.00002 2.30734 55 Cl 2 dxz Ryd( 3d) 0.00204 0.63740 56 Cl 2 dxz Ryd( 4d) 0.00001 2.36944 57 Cl 2 dyz Ryd( 3d) 0.00503 0.94136 58 Cl 2 dyz Ryd( 4d) 0.00001 2.62011 59 Cl 2 dx2y2 Ryd( 3d) 0.00112 0.60250 60 Cl 2 dx2y2 Ryd( 4d) 0.00001 2.33872 61 Cl 2 dz2 Ryd( 3d) 0.00348 0.78119 62 Cl 2 dz2 Ryd( 4d) 0.00002 2.51439 63 Cl 3 s Cor( 1s) 2.00000 -101.41013 64 Cl 3 s Cor( 2s) 1.99999 -9.68510 65 Cl 3 s Val( 3s) 1.90620 -0.78022 66 Cl 3 s Ryd( 4s) 0.00274 0.90412 67 Cl 3 s Ryd( 5s) 0.00046 2.14125 68 Cl 3 s Ryd( 6s) 0.00000 17.46739 69 Cl 3 s Ryd( 7s) 0.00000 207.50584 70 Cl 3 px Cor( 2p) 2.00000 -7.25706 71 Cl 3 px Val( 3p) 1.99212 -0.34548 72 Cl 3 px Ryd( 4p) 0.00131 0.41487 73 Cl 3 px Ryd( 5p) 0.00011 0.50432 74 Cl 3 px Ryd( 6p) 0.00003 7.90208 75 Cl 3 px Ryd( 7p) 0.00000 19.55630 76 Cl 3 py Cor( 2p) 2.00000 -7.26151 77 Cl 3 py Val( 3p) 1.67312 -0.32455 78 Cl 3 py Ryd( 4p) 0.00255 0.43908 79 Cl 3 py Ryd( 5p) 0.00004 0.46756 80 Cl 3 py Ryd( 6p) 0.00001 8.22812 81 Cl 3 py Ryd( 7p) 0.00000 18.77515 82 Cl 3 pz Cor( 2p) 2.00000 -7.26703 83 Cl 3 pz Val( 3p) 1.28580 -0.30500 84 Cl 3 pz Ryd( 4p) 0.00329 0.48482 85 Cl 3 pz Ryd( 5p) 0.00008 0.50375 86 Cl 3 pz Ryd( 6p) 0.00004 8.84695 87 Cl 3 pz Ryd( 7p) 0.00000 18.04762 88 Cl 3 dxy Ryd( 3d) 0.00144 0.56966 89 Cl 3 dxy Ryd( 4d) 0.00002 2.30734 90 Cl 3 dxz Ryd( 3d) 0.00204 0.63740 91 Cl 3 dxz Ryd( 4d) 0.00001 2.36944 92 Cl 3 dyz Ryd( 3d) 0.00503 0.94136 93 Cl 3 dyz Ryd( 4d) 0.00001 2.62011 94 Cl 3 dx2y2 Ryd( 3d) 0.00112 0.60250 95 Cl 3 dx2y2 Ryd( 4d) 0.00001 2.33872 96 Cl 3 dz2 Ryd( 3d) 0.00348 0.78119 97 Cl 3 dz2 Ryd( 4d) 0.00002 2.51439 98 H 4 s Val( 1s) 0.62324 0.03055 99 H 4 s Ryd( 2s) 0.00180 0.63363 100 H 4 s Ryd( 3s) 0.00025 2.18894 101 H 4 px Ryd( 2p) 0.00068 2.37098 102 H 4 py Ryd( 2p) 0.00029 1.82533 103 H 4 pz Ryd( 2p) 0.00026 1.74397 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.61141 1.99999 5.56807 0.04334 7.61141 Cl 2 0.11896 9.99998 6.85723 0.02382 16.88104 Cl 3 0.11896 9.99998 6.85723 0.02382 16.88104 H 4 0.37348 0.00000 0.62324 0.00328 0.62652 ==================================================================== * Total * 0.00000 21.99996 19.90578 0.09426 42.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 19.90578 ( 99.5289% of 20) Natural Minimal Basis 41.90574 ( 99.7756% of 42) Natural Rydberg Basis 0.09426 ( 0.2244% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.65)2p( 3.91)3s( 0.01)3p( 0.01)3d( 0.03) Cl 2 [core]3s( 1.91)3p( 4.95)3d( 0.01)4p( 0.01) Cl 3 [core]3s( 1.91)3p( 4.95)3d( 0.01)4p( 0.01) H 4 1s( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 41.87380 0.12620 11 3 0 7 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 19.87384 ( 99.369% of 20) ================== ============================= Total Lewis 41.87380 ( 99.700% of 42) ----------------------------------------------------- Valence non-Lewis 0.09463 ( 0.225% of 42) Rydberg non-Lewis 0.03157 ( 0.075% of 42) ================== ============================= Total non-Lewis 0.12620 ( 0.300% of 42) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99078) LP ( 1) N 1 s( 49.27%)p 1.02( 50.45%)d 0.01( 0.28%) 0.0000 0.7016 0.0203 0.0013 -0.0002 -0.5876 -0.0251 0.0070 0.0005 0.3975 0.0233 -0.0085 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0395 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0001 0.0322 -0.0022 13. (1.99907) LP ( 1)Cl 2 s( 84.54%)p 0.18( 15.45%)d 0.00( 0.00%) 0.0000 0.0000 0.9194 -0.0075 -0.0007 0.0000 0.0000 0.0000 0.1624 -0.0032 -0.0005 -0.0004 0.0000 0.0000 -0.3403 -0.0032 0.0001 0.0006 0.0002 0.0000 0.1105 0.0099 -0.0012 -0.0007 -0.0001 0.0009 -0.0001 -0.0013 0.0003 0.0047 0.0012 0.0028 0.0001 0.0004 -0.0013 14. (1.99306) LP ( 2)Cl 2 s( 2.88%)p33.77( 97.11%)d 0.00( 0.01%) 0.0000 0.0000 0.1695 0.0034 -0.0020 -0.0002 0.0000 0.0000 -0.9834 0.0162 0.0007 0.0003 0.0001 0.0000 0.0085 -0.0013 -0.0015 0.0002 0.0000 0.0000 0.0616 0.0003 0.0006 -0.0005 0.0002 -0.0045 0.0003 0.0092 -0.0013 0.0026 -0.0002 -0.0017 0.0010 0.0018 -0.0007 15. (1.95689) LP ( 3)Cl 2 s( 4.19%)p22.88( 95.78%)d 0.01( 0.03%) 0.0000 0.0000 0.2046 -0.0024 0.0030 0.0000 0.0000 0.0000 0.0786 -0.0016 0.0000 0.0002 0.0000 0.0000 0.7801 -0.0126 -0.0005 -0.0002 0.0001 0.0000 0.5856 -0.0048 0.0021 0.0012 -0.0007 0.0049 -0.0012 -0.0004 -0.0004 -0.0034 0.0007 -0.0078 0.0009 -0.0139 0.0013 16. (1.99907) LP ( 1)Cl 3 s( 84.54%)p 0.18( 15.45%)d 0.00( 0.00%) 0.0000 0.0000 0.9194 -0.0075 -0.0007 0.0000 0.0000 0.0000 0.1624 -0.0032 -0.0005 -0.0004 0.0000 0.0000 -0.3403 -0.0032 0.0001 0.0006 0.0002 0.0000 -0.1105 -0.0099 0.0012 0.0007 0.0001 0.0009 -0.0001 0.0013 -0.0003 -0.0047 -0.0012 0.0028 0.0001 0.0004 -0.0013 17. (1.99306) LP ( 2)Cl 3 s( 2.88%)p33.77( 97.11%)d 0.00( 0.01%) 0.0000 0.0000 0.1695 0.0034 -0.0020 -0.0002 0.0000 0.0000 -0.9834 0.0162 0.0007 0.0003 0.0001 0.0000 0.0085 -0.0013 -0.0015 0.0002 0.0000 0.0000 -0.0616 -0.0003 -0.0006 0.0005 -0.0002 -0.0045 0.0003 -0.0092 0.0013 -0.0026 0.0002 -0.0017 0.0010 0.0018 -0.0007 18. (1.95689) LP ( 3)Cl 3 s( 4.19%)p22.88( 95.78%)d 0.01( 0.03%) 0.0000 0.0000 0.2046 -0.0024 0.0030 0.0000 0.0000 0.0000 0.0786 -0.0016 0.0000 0.0002 0.0000 0.0000 0.7801 -0.0126 -0.0005 -0.0002 0.0001 0.0000 -0.5856 0.0048 -0.0021 -0.0012 0.0007 0.0049 -0.0012 0.0004 0.0004 0.0034 -0.0007 -0.0078 0.0009 -0.0139 0.0013 19. (1.99507) BD ( 1) N 1-Cl 2 ( 54.87%) 0.7407* N 1 s( 13.40%)p 6.42( 86.05%)d 0.04( 0.55%) 0.0000 0.3636 -0.0426 0.0031 -0.0002 0.0246 0.0206 0.0075 0.0012 -0.6030 -0.0041 -0.0090 0.0015 0.7035 -0.0247 0.0124 -0.0012 -0.0126 -0.0016 0.0222 -0.0004 -0.0615 0.0010 -0.0287 0.0000 0.0140 0.0004 ( 45.13%) 0.6718*Cl 2 s( 8.61%)p10.53( 90.62%)d 0.09( 0.77%) 0.0000 0.0000 0.2889 0.0512 0.0053 0.0002 0.0000 0.0000 0.0045 0.0012 0.0011 0.0008 0.0000 0.0000 0.5208 0.0356 -0.0018 -0.0015 0.0005 0.0000 -0.7943 -0.0535 -0.0021 -0.0006 -0.0009 0.0069 -0.0011 -0.0080 0.0006 -0.0674 -0.0019 -0.0202 -0.0006 0.0508 0.0016 20. (1.99507) BD ( 1) N 1-Cl 3 ( 54.87%) 0.7407* N 1 s( 13.40%)p 6.42( 86.05%)d 0.04( 0.55%) 0.0000 0.3636 -0.0426 0.0031 -0.0002 0.0246 0.0206 0.0075 0.0012 -0.6030 -0.0041 -0.0090 0.0015 -0.7035 0.0247 -0.0124 0.0012 -0.0126 -0.0016 -0.0222 0.0004 0.0615 -0.0010 -0.0287 0.0000 0.0140 0.0004 ( 45.13%) 0.6718*Cl 3 s( 8.61%)p10.53( 90.62%)d 0.09( 0.77%) 0.0000 0.0000 0.2889 0.0512 0.0053 0.0002 0.0000 0.0000 0.0045 0.0012 0.0011 0.0008 0.0000 0.0000 0.5208 0.0356 -0.0018 -0.0015 0.0005 0.0000 0.7943 0.0535 0.0021 0.0006 0.0009 0.0069 -0.0011 0.0080 -0.0006 0.0674 0.0019 -0.0202 -0.0006 0.0508 0.0016 21. (1.99488) BD ( 1) N 1- H 4 ( 69.17%) 0.8317* N 1 s( 24.20%)p 3.12( 75.40%)d 0.02( 0.39%) 0.0000 0.4918 0.0111 -0.0075 0.0006 0.8049 -0.0164 -0.0157 0.0033 0.3245 -0.0187 -0.0027 0.0029 0.0000 0.0000 0.0000 0.0000 0.0077 0.0032 0.0000 0.0000 0.0000 0.0000 0.0576 0.0027 -0.0225 -0.0038 ( 30.83%) 0.5553* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0054 -0.0014 -0.0287 -0.0111 0.0000 ---------------- non-Lewis ---------------------------------------------------- 22. (0.04098) BD*( 1) N 1-Cl 2 ( 45.13%) 0.6718* N 1 s( 13.40%)p 6.42( 86.05%)d 0.04( 0.55%) 0.0000 0.3636 -0.0426 0.0031 -0.0002 0.0246 0.0206 0.0075 0.0012 -0.6030 -0.0041 -0.0090 0.0015 0.7035 -0.0247 0.0124 -0.0012 -0.0126 -0.0016 0.0222 -0.0004 -0.0615 0.0010 -0.0287 0.0000 0.0140 0.0004 ( 54.87%) -0.7407*Cl 2 s( 8.61%)p10.53( 90.62%)d 0.09( 0.77%) 0.0000 0.0000 0.2889 0.0512 0.0053 0.0002 0.0000 0.0000 0.0045 0.0012 0.0011 0.0008 0.0000 0.0000 0.5208 0.0356 -0.0018 -0.0015 0.0005 0.0000 -0.7943 -0.0535 -0.0021 -0.0006 -0.0009 0.0069 -0.0011 -0.0080 0.0006 -0.0674 -0.0019 -0.0202 -0.0006 0.0508 0.0016 23. (0.04098) BD*( 1) N 1-Cl 3 ( 45.13%) 0.6718* N 1 s( 13.40%)p 6.42( 86.05%)d 0.04( 0.55%) 0.0000 0.3636 -0.0426 0.0031 -0.0002 0.0246 0.0206 0.0075 0.0012 -0.6030 -0.0041 -0.0090 0.0015 -0.7035 0.0247 -0.0124 0.0012 -0.0126 -0.0016 -0.0222 0.0004 0.0615 -0.0010 -0.0287 0.0000 0.0140 0.0004 ( 54.87%) -0.7407*Cl 3 s( 8.61%)p10.53( 90.62%)d 0.09( 0.77%) 0.0000 0.0000 0.2889 0.0512 0.0053 0.0002 0.0000 0.0000 0.0045 0.0012 0.0011 0.0008 0.0000 0.0000 0.5208 0.0356 -0.0018 -0.0015 0.0005 0.0000 0.7943 0.0535 0.0021 0.0006 0.0009 0.0069 -0.0011 0.0080 -0.0006 0.0674 0.0019 -0.0202 -0.0006 0.0508 0.0016 24. (0.01267) BD*( 1) N 1- H 4 ( 30.83%) 0.5553* N 1 s( 24.20%)p 3.12( 75.40%)d 0.02( 0.39%) 0.0000 -0.4918 -0.0111 0.0075 -0.0006 -0.8049 0.0164 0.0157 -0.0033 -0.3245 0.0187 0.0027 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0027 0.0225 0.0038 ( 69.17%) -0.8317* H 4 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0054 0.0014 0.0287 0.0111 0.0000 25. (0.00420) RY ( 1) N 1 s( 26.83%)p 0.51( 13.75%)d 2.22( 59.43%) 0.0000 0.0157 0.4989 0.1383 0.0044 -0.0093 -0.3071 -0.0738 0.0059 -0.0353 -0.1288 -0.1394 -0.0170 0.0000 0.0000 0.0000 0.0000 0.0010 0.0202 0.0000 0.0000 0.0000 0.0000 -0.3162 0.0341 -0.7017 -0.0188 26. (0.00246) RY ( 2) N 1 s( 0.00%)p 1.00( 46.50%)d 1.15( 53.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0491 0.6793 0.0123 0.0321 0.0000 0.0000 0.5450 -0.0122 0.4876 0.0077 0.0000 0.0000 0.0000 0.0000 27. (0.00162) RY ( 3) N 1 s( 0.00%)p 1.00( 15.57%)d 5.42( 84.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0723 -0.3771 -0.0798 -0.0438 0.0000 0.0000 0.8313 0.0036 -0.3915 -0.0015 0.0000 0.0000 0.0000 0.0000 28. (0.00147) RY ( 4) N 1 s( 19.33%)p 1.67( 32.23%)d 2.51( 48.44%) 0.0000 0.0151 0.3734 0.2316 -0.0040 0.0153 0.0869 0.5150 -0.0259 0.0117 0.2073 0.0682 -0.0280 0.0000 0.0000 0.0000 0.0000 -0.6663 -0.0257 0.0000 0.0000 0.0000 0.0000 -0.0444 -0.0621 0.1819 0.0307 29. (0.00049) RY ( 5) N 1 s( 0.00%)p 1.00( 58.28%)d 0.72( 41.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 -0.4697 -0.5786 -0.1581 0.0000 0.0000 0.0292 0.0016 0.6408 0.0756 0.0000 0.0000 0.0000 0.0000 30. (0.00043) RY ( 6) N 1 s( 20.59%)p 2.76( 56.91%)d 1.09( 22.50%) 0.0000 -0.0171 0.4162 -0.1544 -0.0925 0.0125 -0.0214 0.0596 0.1317 -0.0258 -0.2519 -0.6644 -0.2053 0.0000 0.0000 0.0000 0.0000 0.1960 0.0126 0.0000 0.0000 0.0000 0.0000 0.0614 -0.0277 0.4233 0.0515 31. (0.00001) RY ( 7) N 1 s( 7.64%)p11.82( 90.36%)d 0.26( 1.99%) 32. (0.00000) RY ( 8) N 1 s( 18.85%)p 3.48( 65.66%)d 0.82( 15.50%) 33. (0.00000) RY ( 9) N 1 s( 3.65%)p24.32( 88.75%)d 2.08( 7.61%) 34. (0.00000) RY (10) N 1 s( 36.74%)p 0.60( 21.88%)d 1.13( 41.39%) 35. (0.00000) RY (11) N 1 s( 79.84%)p 0.13( 10.08%)d 0.13( 10.09%) 36. (0.00000) RY (12) N 1 s( 0.00%)p 1.00( 59.52%)d 0.68( 40.48%) 37. (0.00000) RY (13) N 1 s( 0.00%)p 1.00( 77.26%)d 0.29( 22.74%) 38. (0.00000) RY (14) N 1 s( 25.60%)p 0.44( 11.26%)d 2.47( 63.13%) 39. (0.00000) RY (15) N 1 s( 0.07%)p28.23( 1.96%)d99.99( 97.97%) 40. (0.00000) RY (16) N 1 s( 4.65%)p15.79( 73.43%)d 4.71( 21.92%) 41. (0.00000) RY (17) N 1 s( 0.00%)p 1.00( 1.51%)d65.14( 98.49%) 42. (0.00000) RY (18) N 1 s( 9.52%)p 1.61( 15.30%)d 7.90( 75.18%) 43. (0.00000) RY (19) N 1 s( 0.00%)p 1.00( 42.20%)d 1.37( 57.80%) 44. (0.00000) RY (20) N 1 s( 23.07%)p 0.87( 20.01%)d 2.47( 56.92%) 45. (0.00000) RY (21) N 1 s( 12.77%)p 4.11( 52.42%)d 2.73( 34.81%) 46. (0.00000) RY (22) N 1 s( 10.58%)p 4.46( 47.19%)d 3.99( 42.23%) 47. (0.00515) RY ( 1)Cl 2 s( 2.43%)p10.02( 24.30%)d30.20( 73.27%) 0.0000 0.0000 -0.0042 -0.0363 0.1514 -0.0013 -0.0002 0.0000 0.0008 -0.3353 -0.0189 -0.0687 0.0106 0.0000 -0.0160 0.3423 0.0099 -0.0055 -0.0047 0.0000 0.0226 -0.0777 0.0200 0.0297 -0.0041 -0.4551 0.0259 0.5606 -0.0068 -0.3142 -0.0127 -0.3047 0.0158 -0.1367 -0.0018 48. (0.00233) RY ( 2)Cl 2 s( 3.27%)p12.40( 40.59%)d17.15( 56.14%) 0.0000 0.0000 -0.0056 0.1768 -0.0378 -0.0037 -0.0005 0.0000 0.0031 -0.1833 -0.0208 -0.0066 0.0076 0.0000 -0.0133 -0.3490 0.0922 -0.0207 0.0041 0.0000 0.0287 -0.4768 -0.0702 0.0857 0.0201 -0.2372 0.0127 0.2222 0.0105 0.2181 0.0034 0.1685 0.0267 0.6154 0.0003 49. (0.00098) RY ( 3)Cl 2 s( 27.41%)p 1.43( 39.21%)d 1.22( 33.38%) 0.0000 0.0000 -0.0143 -0.1078 0.5121 0.0032 0.0000 0.0000 -0.0005 0.2292 -0.0069 0.0332 -0.0036 0.0000 -0.0397 0.3632 0.0229 -0.0133 0.0015 0.0000 0.0603 -0.4451 0.0006 0.0496 -0.0048 0.2673 -0.0019 -0.2494 -0.0279 -0.2101 -0.0615 -0.2350 0.0067 0.3101 -0.0041 50. (0.00033) RY ( 4)Cl 2 s( 35.67%)p 1.17( 41.62%)d 0.64( 22.71%) 0.0000 0.0000 -0.0061 0.5569 -0.2135 -0.0301 0.0004 0.0000 0.0089 0.3997 -0.1822 0.0537 -0.0162 0.0000 -0.0322 -0.0444 -0.0777 -0.0270 -0.0335 0.0000 0.0362 -0.3784 0.2457 0.0298 0.0584 -0.1502 0.0837 -0.0295 -0.0676 -0.2821 -0.0328 0.0612 -0.0482 -0.3099 0.0968 51. (0.00021) RY ( 5)Cl 2 s( 5.02%)p10.65( 53.45%)d 8.28( 41.54%) 0.0000 0.0000 -0.0003 0.1662 0.1461 -0.0349 -0.0009 0.0000 0.0017 -0.0194 0.6509 -0.1399 -0.0113 0.0000 -0.0071 -0.1165 -0.1085 -0.0094 0.0103 0.0000 0.0000 -0.0765 0.2055 0.1297 -0.0154 0.4423 -0.1454 0.3996 -0.0133 -0.0425 -0.0175 0.1346 -0.0411 -0.1184 0.0534 52. (0.00009) RY ( 6)Cl 2 s( 28.57%)p 1.60( 45.70%)d 0.90( 25.73%) 53. (0.00000) RY ( 7)Cl 2 s( 6.18%)p 3.00( 18.53%)d12.17( 75.28%) 54. (0.00000) RY ( 8)Cl 2 s( 3.57%)p15.61( 55.68%)d11.42( 40.76%) 55. (0.00000) RY ( 9)Cl 2 s( 0.87%)p99.99( 95.45%)d 4.22( 3.68%) 56. (0.00000) RY (10)Cl 2 s( 0.39%)p86.03( 33.19%)d99.99( 66.42%) 57. (0.00000) RY (11)Cl 2 s( 12.00%)p 6.55( 78.66%)d 0.78( 9.34%) 58. (0.00000) RY (12)Cl 2 s( 30.69%)p 1.81( 55.41%)d 0.45( 13.90%) 59. (0.00000) RY (13)Cl 2 s( 14.33%)p 4.40( 63.07%)d 1.58( 22.59%) 60. (0.00000) RY (14)Cl 2 s( 3.49%)p16.09( 56.15%)d11.56( 40.36%) 61. (0.00000) RY (15)Cl 2 s( 14.98%)p 1.19( 17.76%)d 4.49( 67.26%) 62. (0.00000) RY (16)Cl 2 s( 3.99%)p16.32( 65.20%)d 7.71( 30.80%) 63. (0.00000) RY (17)Cl 2 s( 15.72%)p 3.46( 54.35%)d 1.90( 29.93%) 64. (0.00000) RY (18)Cl 2 s( 93.08%)p 0.05( 4.51%)d 0.03( 2.42%) 65. (0.00000) RY (19)Cl 2 s( 4.79%)p11.95( 57.27%)d 7.91( 37.93%) 66. (0.00000) RY (20)Cl 2 s( 4.84%)p10.44( 50.53%)d 9.22( 44.63%) 67. (0.00000) RY (21)Cl 2 s( 6.48%)p11.63( 75.36%)d 2.80( 18.16%) 68. (0.00000) RY (22)Cl 2 s( 8.47%)p 5.25( 44.47%)d 5.56( 47.06%) 69. (0.00000) RY (23)Cl 2 s( 2.30%)p 6.71( 15.44%)d35.77( 82.26%) 70. (0.00000) RY (24)Cl 2 s( 48.51%)p 0.66( 31.92%)d 0.40( 19.57%) 71. (0.00000) RY (25)Cl 2 s( 21.40%)p 2.86( 61.10%)d 0.82( 17.50%) 72. (0.00000) RY (26)Cl 2 s( 1.34%)p16.49( 22.10%)d57.14( 76.56%) 73. (0.00515) RY ( 1)Cl 3 s( 2.43%)p10.02( 24.30%)d30.20( 73.27%) 0.0000 0.0000 -0.0042 -0.0363 0.1514 -0.0013 -0.0002 0.0000 0.0008 -0.3353 -0.0189 -0.0687 0.0106 0.0000 -0.0160 0.3423 0.0099 -0.0055 -0.0047 0.0000 -0.0226 0.0777 -0.0200 -0.0297 0.0041 -0.4551 0.0259 -0.5606 0.0068 0.3142 0.0127 -0.3047 0.0158 -0.1367 -0.0018 74. (0.00233) RY ( 2)Cl 3 s( 3.27%)p12.40( 40.59%)d17.15( 56.14%) 0.0000 0.0000 -0.0056 0.1768 -0.0378 -0.0037 -0.0005 0.0000 0.0031 -0.1833 -0.0208 -0.0066 0.0076 0.0000 -0.0133 -0.3490 0.0922 -0.0207 0.0041 0.0000 -0.0287 0.4768 0.0702 -0.0857 -0.0201 -0.2372 0.0127 -0.2222 -0.0105 -0.2181 -0.0034 0.1685 0.0267 0.6154 0.0003 75. (0.00098) RY ( 3)Cl 3 s( 27.41%)p 1.43( 39.21%)d 1.22( 33.38%) 0.0000 0.0000 -0.0143 -0.1078 0.5121 0.0032 0.0000 0.0000 -0.0005 0.2292 -0.0069 0.0332 -0.0036 0.0000 -0.0397 0.3632 0.0229 -0.0133 0.0015 0.0000 -0.0603 0.4451 -0.0006 -0.0496 0.0048 0.2673 -0.0019 0.2494 0.0279 0.2101 0.0615 -0.2350 0.0067 0.3101 -0.0041 76. (0.00033) RY ( 4)Cl 3 s( 35.67%)p 1.17( 41.62%)d 0.64( 22.71%) 0.0000 0.0000 -0.0061 0.5569 -0.2135 -0.0301 0.0004 0.0000 0.0089 0.3997 -0.1822 0.0537 -0.0162 0.0000 -0.0322 -0.0444 -0.0777 -0.0270 -0.0335 0.0000 -0.0362 0.3784 -0.2457 -0.0298 -0.0584 -0.1502 0.0837 0.0295 0.0676 0.2821 0.0328 0.0612 -0.0482 -0.3099 0.0968 77. (0.00021) RY ( 5)Cl 3 s( 5.02%)p10.65( 53.45%)d 8.28( 41.54%) 0.0000 0.0000 -0.0003 0.1662 0.1461 -0.0349 -0.0009 0.0000 0.0017 -0.0194 0.6509 -0.1399 -0.0113 0.0000 -0.0071 -0.1165 -0.1085 -0.0094 0.0103 0.0000 0.0000 0.0765 -0.2055 -0.1297 0.0154 0.4423 -0.1454 -0.3996 0.0133 0.0425 0.0175 0.1346 -0.0411 -0.1184 0.0534 78. (0.00009) RY ( 6)Cl 3 s( 28.57%)p 1.60( 45.70%)d 0.90( 25.73%) 79. (0.00000) RY ( 7)Cl 3 s( 6.18%)p 3.00( 18.53%)d12.17( 75.28%) 80. (0.00000) RY ( 8)Cl 3 s( 1.04%)p74.85( 78.14%)d19.94( 20.82%) 81. (0.00000) RY ( 9)Cl 3 s( 6.83%)p 9.12( 62.25%)d 4.53( 30.93%) 82. (0.00000) RY (10)Cl 3 s( 0.39%)p86.03( 33.19%)d99.99( 66.42%) 83. (0.00000) RY (11)Cl 3 s( 12.00%)p 6.55( 78.66%)d 0.78( 9.34%) 84. (0.00000) RY (12)Cl 3 s( 42.62%)p 0.78( 33.11%)d 0.57( 24.27%) 85. (0.00000) RY (13)Cl 3 s( 6.37%)p12.79( 81.39%)d 1.92( 12.24%) 86. (0.00000) RY (14)Cl 3 s( 3.49%)p16.09( 56.15%)d11.56( 40.36%) 87. (0.00000) RY (15)Cl 3 s( 36.88%)p 0.38( 13.96%)d 1.33( 49.15%) 88. (0.00000) RY (16)Cl 3 s( 3.99%)p16.32( 65.20%)d 7.71( 30.80%) 89. (0.00000) RY (17)Cl 3 s( 15.72%)p 3.46( 54.35%)d 1.90( 29.93%) 90. (0.00000) RY (18)Cl 3 s( 86.55%)p 0.04( 3.10%)d 0.12( 10.35%) 91. (0.00000) RY (19)Cl 3 s( 4.79%)p11.95( 57.28%)d 7.91( 37.93%) 92. (0.00000) RY (20)Cl 3 s( 2.40%)p19.64( 47.12%)d21.03( 50.48%) 93. (0.00000) RY (21)Cl 3 s( 6.48%)p11.63( 75.36%)d 2.80( 18.16%) 94. (0.00000) RY (22)Cl 3 s( 8.47%)p 5.25( 44.47%)d 5.56( 47.06%) 95. (0.00000) RY (23)Cl 3 s( 0.67%)p49.86( 33.56%)d97.70( 65.76%) 96. (0.00000) RY (24)Cl 3 s( 48.49%)p 0.66( 31.95%)d 0.40( 19.56%) 97. (0.00000) RY (25)Cl 3 s( 2.71%)p24.45( 66.27%)d11.45( 31.02%) 98. (0.00000) RY (26)Cl 3 s( 1.34%)p16.49( 22.10%)d57.14( 76.56%) 99. (0.00184) RY ( 1) H 4 s( 98.59%)p 0.01( 1.41%) 0.0078 0.9928 -0.0154 0.1069 -0.0513 0.0000 100. (0.00058) RY ( 2) H 4 s( 43.08%)p 1.32( 56.92%) -0.0043 0.0889 0.6503 -0.4363 0.6155 0.0000 101. (0.00026) RY ( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 102. (0.00002) RY ( 4) H 4 s( 5.38%)p17.60( 94.62%) 103. (0.00000) RY ( 5) H 4 s( 53.05%)p 0.89( 46.95%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) N 1 -- -- 90.0 146.7 -- -- -- -- 14. LP ( 2)Cl 2 -- -- 87.5 178.9 -- -- -- -- 15. LP ( 3)Cl 2 -- -- 55.4 84.0 -- -- -- -- 17. LP ( 2)Cl 3 -- -- 92.5 178.9 -- -- -- -- 18. LP ( 3)Cl 3 -- -- 124.6 84.0 -- -- -- -- 19. BD ( 1) N 1-Cl 2 34.8 270.0 39.7 271.5 4.9 147.4 87.6 2.6 20. BD ( 1) N 1-Cl 3 145.2 270.0 140.3 271.5 4.9 32.6 87.6 2.6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) N 1 47. RY ( 1)Cl 2 2.43 1.07 0.046 12. LP ( 1) N 1 73. RY ( 1)Cl 3 2.43 1.07 0.046 12. LP ( 1) N 1 99. RY ( 1) H 4 0.99 1.15 0.030 12. LP ( 1) N 1 100. RY ( 2) H 4 0.90 2.38 0.041 14. LP ( 2)Cl 2 24. BD*( 1) N 1- H 4 1.49 0.70 0.029 15. LP ( 3)Cl 2 23. BD*( 1) N 1-Cl 3 6.78 0.36 0.044 15. LP ( 3)Cl 2 25. RY ( 1) N 1 0.92 1.18 0.029 17. LP ( 2)Cl 3 24. BD*( 1) N 1- H 4 1.49 0.70 0.029 18. LP ( 3)Cl 3 22. BD*( 1) N 1-Cl 2 6.78 0.36 0.044 18. LP ( 3)Cl 3 25. RY ( 1) N 1 0.92 1.18 0.029 19. BD ( 1) N 1-Cl 2 74. RY ( 2)Cl 3 0.88 1.25 0.030 20. BD ( 1) N 1-Cl 3 48. RY ( 2)Cl 2 0.88 1.25 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HNCl2) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.99999 -14.44506 2. CR ( 1)Cl 2 2.00000 -101.41013 3. CR ( 2)Cl 2 1.99999 -9.68510 4. CR ( 3)Cl 2 2.00000 -7.25706 5. CR ( 4)Cl 2 2.00000 -7.26151 6. CR ( 5)Cl 2 2.00000 -7.26703 7. CR ( 1)Cl 3 2.00000 -101.41013 8. CR ( 2)Cl 3 1.99999 -9.68510 9. CR ( 3)Cl 3 2.00000 -7.25706 10. CR ( 4)Cl 3 2.00000 -7.26151 11. CR ( 5)Cl 3 2.00000 -7.26703 12. LP ( 1) N 1 1.99078 -0.48195 47(v),73(v),99(v),100(v) 13. LP ( 1)Cl 2 1.99907 -0.73114 14. LP ( 2)Cl 2 1.99306 -0.35779 24(v) 15. LP ( 3)Cl 2 1.95689 -0.36375 23(v),25(v) 16. LP ( 1)Cl 3 1.99907 -0.73114 17. LP ( 2)Cl 3 1.99306 -0.35779 24(v) 18. LP ( 3)Cl 3 1.95689 -0.36375 22(v),25(v) 19. BD ( 1) N 1-Cl 2 1.99507 -0.63083 74(v) 20. BD ( 1) N 1-Cl 3 1.99507 -0.63083 48(v) 21. BD ( 1) N 1- H 4 1.99488 -0.67109 ------ non-Lewis ---------------------------------- 22. BD*( 1) N 1-Cl 2 0.04098 -0.00823 23. BD*( 1) N 1-Cl 3 0.04098 -0.00823 24. BD*( 1) N 1- H 4 0.01267 0.34584 25. RY ( 1) N 1 0.00420 0.81129 26. RY ( 2) N 1 0.00246 0.80604 27. RY ( 3) N 1 0.00162 1.01461 28. RY ( 4) N 1 0.00147 0.96262 29. RY ( 5) N 1 0.00049 1.47930 30. RY ( 6) N 1 0.00043 1.43680 31. RY ( 7) N 1 0.00001 1.68059 32. RY ( 8) N 1 0.00000 2.24333 33. RY ( 9) N 1 0.00000 1.25395 34. RY (10) N 1 0.00000 2.03368 35. RY (11) N 1 0.00000 28.02659 36. RY (12) N 1 0.00000 3.27181 37. RY (13) N 1 0.00000 3.58947 38. RY (14) N 1 0.00000 6.87228 39. RY (15) N 1 0.00000 4.70271 40. RY (16) N 1 0.00000 4.06655 41. RY (17) N 1 0.00000 4.76702 42. RY (18) N 1 0.00000 3.99651 43. RY (19) N 1 0.00000 3.23476 44. RY (20) N 1 0.00000 2.15059 45. RY (21) N 1 0.00000 2.76799 46. RY (22) N 1 0.00000 2.44865 47. RY ( 1)Cl 2 0.00515 0.58859 48. RY ( 2)Cl 2 0.00233 0.62272 49. RY ( 3)Cl 2 0.00098 0.48778 50. RY ( 4)Cl 2 0.00033 0.67762 51. RY ( 5)Cl 2 0.00021 0.52787 52. RY ( 6)Cl 2 0.00009 1.07790 53. RY ( 7)Cl 2 0.00000 2.49142 54. RY ( 8)Cl 2 0.00000 4.48799 55. RY ( 9)Cl 2 0.00000 19.96682 56. RY (10)Cl 2 0.00000 2.00925 57. RY (11)Cl 2 0.00000 2.66026 58. RY (12)Cl 2 0.00000 14.99266 59. RY (13)Cl 2 0.00000 17.15274 60. RY (14)Cl 2 0.00000 1.53384 61. RY (15)Cl 2 0.00000 3.95127 62. RY (16)Cl 2 0.00000 7.17745 63. RY (17)Cl 2 0.00000 3.75341 64. RY (18)Cl 2 0.00000 192.07004 65. RY (19)Cl 2 0.00000 5.08276 66. RY (20)Cl 2 0.00000 6.69372 67. RY (21)Cl 2 0.00000 16.79860 68. RY (22)Cl 2 0.00000 1.57319 69. RY (23)Cl 2 0.00000 5.06846 70. RY (24)Cl 2 0.00000 7.56620 71. RY (25)Cl 2 0.00000 6.78936 72. RY (26)Cl 2 0.00000 2.04965 73. RY ( 1)Cl 3 0.00515 0.58859 74. RY ( 2)Cl 3 0.00233 0.62272 75. RY ( 3)Cl 3 0.00098 0.48778 76. RY ( 4)Cl 3 0.00033 0.67762 77. RY ( 5)Cl 3 0.00021 0.52787 78. RY ( 6)Cl 3 0.00009 1.07790 79. RY ( 7)Cl 3 0.00000 2.49142 80. RY ( 8)Cl 3 0.00000 17.11697 81. RY ( 9)Cl 3 0.00000 5.53496 82. RY (10)Cl 3 0.00000 2.00925 83. RY (11)Cl 3 0.00000 2.66019 84. RY (12)Cl 3 0.00000 4.93926 85. RY (13)Cl 3 0.00000 18.58659 86. RY (14)Cl 3 0.00000 1.53384 87. RY (15)Cl 3 0.00000 47.11487 88. RY (16)Cl 3 0.00000 7.17751 89. RY (17)Cl 3 0.00000 3.75340 90. RY (18)Cl 3 0.00000 167.59951 91. RY (19)Cl 3 0.00000 5.08341 92. RY (20)Cl 3 0.00000 2.17273 93. RY (21)Cl 3 0.00000 16.79859 94. RY (22)Cl 3 0.00000 1.57319 95. RY (23)Cl 3 0.00000 5.61334 96. RY (24)Cl 3 0.00000 7.54996 97. RY (25)Cl 3 0.00000 2.51044 98. RY (26)Cl 3 0.00000 2.04965 99. RY ( 1) H 4 0.00184 0.66537 100. RY ( 2) H 4 0.00058 1.89456 101. RY ( 3) H 4 0.00026 1.74397 102. RY ( 4) H 4 0.00002 2.38207 103. RY ( 5) H 4 0.00000 2.07014 ------------------------------- Total Lewis 41.87380 ( 99.6995%) Valence non-Lewis 0.09463 ( 0.2253%) Rydberg non-Lewis 0.03157 ( 0.0752%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 2 3 3 3 END BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1224297 words of 99956014 available 3 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 7 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.12620, f(w)=0.81404 converged after 4 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.12620 0.00859 0.81404 0.85219 0.85219 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. N 1 1 1 1 2. Cl 1 3 0 0 3. Cl 1 0 3 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 95.12 2 2.12 N 1-Cl 2, ( N 1-Cl 3), (Cl 2), Cl 3 3 2.12 ( N 1-Cl 2), N 1-Cl 3, Cl 2, (Cl 3) 4 0.33 N 1-Cl 2, ( N 1- H 4), (Cl 2), H 4 5 0.33 N 1-Cl 3, ( N 1- H 4), (Cl 3), H 4 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. N t 1.0000 1.0033 1.0033 0.9935 c --- 0.8839 0.8839 0.6126 i --- 0.1193 0.1193 0.3809 2. Cl t 1.0033 2.9967 0.0000 0.0000 c 0.8839 --- 0.0000 0.0000 i 0.1193 --- 0.0000 0.0000 3. Cl t 1.0033 0.0000 2.9967 0.0000 c 0.8839 0.0000 --- 0.0000 i 0.1193 0.0000 --- 0.0000 4. H t 0.9935 0.0000 0.0000 0.0065 c 0.6126 0.0000 0.0000 --- i 0.3809 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 3.0000 2.3805 0.6195 2. Cl 1.0033 0.8839 0.1193 3. Cl 1.0033 0.8839 0.1193 4. H 0.9935 0.6126 0.3809 $NRTSTR STR ! Wgt = 95.12% LONE 1 1 2 3 3 3 END BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 1721184 words (13.13 MB) Maximum scratch memory used by G09NBO was 62183 words (0.47 MB) Read Unf file /scratch/webmo-13362/298331/Gau-30265.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title NHCl2 NAtoms= 4 NBasis= 103 NBsUse= 103 ICharg= 0 Multip= 1 NE= 42 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -975.745177033 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\Cl2H1N1\ZDANOVSKAIA\24-Se p-2018\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=C onnectivity\\NHCl2\\0,1\N\Cl,1,1.778550236\Cl,1,1.778550236,2,110.4130 832\H,1,1.022227978,2,101.4579132,3,-106.9597653,0\\Version=EM64L-G09R evD.01\State=1-A'\HF=-975.745177\RMSD=6.916e-09\Dipole=-0.1579312,0.53 87041,-0.1097383\Quadrupole=0.0678609,-0.1022427,0.0343818,-1.4518979, 0.0449798,-1.0088495\PG=CS [SG(H1N1),X(Cl2)]\\@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 24 19:41:28 2018.