Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66303/Gau-27957.inp -scrdir=/home/scan-user-1/run/66303/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 27958. 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 20-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2962561.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------- NH3 energy ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -3.13736 -0.46429 -0.00001 H -2.73993 -1.40147 0.00003 H -2.73991 0.00427 0.81163 H -2.73996 0.00433 -0.81166 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.137356 -0.464286 -0.000005 2 1 0 -2.739926 -1.401465 0.000033 3 1 0 -2.739907 0.004271 0.811633 4 1 0 -2.739955 0.004325 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623296 1.623293 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7475344 293.7134104 190.3065162 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944651690 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685597 A.U. after 10 cycles Convg = 0.3791D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95071 3.19853 3.42892 3.42897 3.90462 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00001 0.00000 0.07653 2 2S 0.03460 0.41531 -0.00001 0.00000 -0.16190 3 2PX 0.00146 0.10802 0.00002 0.00001 0.55314 4 2PY 0.00000 -0.00001 -0.27583 0.39134 0.00001 5 2PZ 0.00000 0.00001 0.39134 0.27583 -0.00002 6 3S 0.00385 0.41233 -0.00003 0.00000 -0.35250 7 3PX -0.00028 0.04823 0.00001 0.00000 0.45262 8 3PY 0.00000 0.00000 -0.13275 0.18835 0.00000 9 3PZ 0.00000 0.00000 0.18834 0.13276 -0.00002 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 0.00679 -0.00963 -0.00275 12 4ZZ -0.00795 -0.00785 -0.00679 0.00963 -0.00275 13 4XY 0.00000 0.00000 -0.01718 0.02437 0.00000 14 4XZ 0.00000 0.00000 0.02437 0.01718 0.00000 15 4YZ 0.00000 0.00000 0.01112 0.00784 0.00000 16 2 H 1S 0.00011 0.14704 0.16271 -0.23084 0.06579 17 2S -0.00042 0.02021 0.12085 -0.17147 0.06993 18 3PX 0.00007 -0.00522 -0.00396 0.00562 0.01563 19 3PY -0.00024 0.01834 0.00408 -0.00579 0.00422 20 3PZ 0.00000 0.00000 0.01071 0.00755 0.00000 21 3 H 1S 0.00011 0.14703 0.11856 0.25632 0.06579 22 2S -0.00042 0.02021 0.08806 0.19040 0.06993 23 3PX 0.00007 -0.00522 -0.00288 -0.00624 0.01563 24 3PY 0.00012 -0.00917 -0.01179 0.00155 -0.00211 25 3PZ 0.00021 -0.01588 0.00337 -0.00832 -0.00365 26 4 H 1S 0.00011 0.14702 -0.28126 -0.02549 0.06580 27 2S -0.00042 0.02021 -0.20891 -0.01893 0.06994 28 3PX 0.00007 -0.00522 0.00684 0.00062 0.01563 29 3PY 0.00012 -0.00917 0.00250 0.01162 -0.00211 30 3PZ -0.00021 0.01588 -0.00670 0.00597 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.19606 0.00002 0.00000 0.00001 -0.00006 4 2PY 0.00001 -0.11304 0.40032 -0.29077 0.18820 5 2PZ -0.00002 0.40032 0.11304 -0.18820 -0.29076 6 3S 1.81055 0.00011 -0.00006 -0.00002 0.00005 7 3PX 0.47374 0.00005 -0.00001 0.00000 0.00009 8 3PY 0.00002 -0.27239 0.96458 0.91311 -0.59107 9 3PZ -0.00002 0.96459 0.27237 0.59101 0.91317 10 4XX -0.03140 0.00000 0.00000 0.00000 -0.00001 11 4YY -0.04056 -0.00169 0.00600 0.09907 -0.06410 12 4ZZ -0.04056 0.00169 -0.00599 -0.09906 0.06414 13 4XY 0.00000 -0.00394 0.01394 -0.07245 0.04689 14 4XZ 0.00000 0.01394 0.00394 -0.04689 -0.07245 15 4YZ 0.00000 -0.00692 -0.00196 -0.07404 -0.11439 16 2 H 1S -0.05315 -0.02801 0.09925 0.64752 -0.41907 17 2S -0.91766 -0.44352 1.57054 -0.12641 0.08170 18 3PX -0.00265 -0.00146 0.00518 0.01340 -0.00868 19 3PY 0.00815 0.00004 -0.00013 0.00698 -0.00453 20 3PZ 0.00000 0.00775 0.00219 0.02940 0.04544 21 3 H 1S -0.05315 -0.07193 -0.07390 -0.68671 -0.35117 22 2S -0.91769 -1.13839 -1.16930 0.13408 0.06846 23 3PX -0.00265 -0.00376 -0.00386 -0.01421 -0.00727 24 3PY -0.00407 -0.00504 0.00482 0.02504 -0.03983 25 3PZ -0.00706 0.00280 -0.00289 -0.00590 0.02738 26 4 H 1S -0.05317 0.09996 -0.02535 0.03921 0.77039 27 2S -0.91774 1.58176 -0.40116 -0.00766 -0.15036 28 3PX -0.00265 0.00522 -0.00132 0.00081 0.01595 29 3PY -0.00408 0.00178 0.00675 0.04660 -0.00654 30 3PZ 0.00706 0.00088 0.00393 0.02739 0.00582 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 1 1 N 1S -0.01152 -0.00006 0.00002 0.06787 -0.07921 2 2S 0.12800 0.00059 -0.00025 -0.67775 -1.49883 3 2PX -0.96691 0.00004 -0.00003 -0.07971 -0.15967 4 2PY -0.00002 0.30575 -0.83312 0.00056 0.00000 5 2PZ 0.00005 -0.83313 -0.30575 -0.00061 0.00000 6 3S 0.16742 -0.00089 0.00038 1.06762 3.94927 7 3PX 1.13532 0.00011 -0.00002 -0.05476 0.74728 8 3PY 0.00005 -0.53377 1.45438 -0.00094 -0.00005 9 3PZ -0.00007 1.45441 0.53375 0.00098 0.00008 10 4XX 0.04337 0.00019 -0.00007 -0.21488 -0.04254 11 4YY 0.08155 0.05027 -0.13710 0.05909 -0.37782 12 4ZZ 0.08154 -0.05036 0.13713 0.05890 -0.37783 13 4XY 0.00000 -0.04434 0.12082 -0.00010 0.00002 14 4XZ 0.00001 0.12081 0.04434 0.00013 -0.00004 15 4YZ 0.00000 0.15831 0.05811 0.00011 0.00001 16 2 H 1S -0.00342 0.15856 -0.43337 0.64662 -0.30286 17 2S -0.20535 -0.54551 1.48761 -0.58722 -0.77978 18 3PX 0.00869 0.02653 -0.07226 -0.01071 0.08699 19 3PY -0.05280 -0.05087 0.13883 -0.11205 0.01878 20 3PZ 0.00000 -0.03413 -0.01253 -0.00002 -0.00001 21 3 H 1S -0.00344 0.29537 0.35485 0.64647 -0.30287 22 2S -0.20536 -1.01496 -1.21699 -0.58666 -0.77977 23 3PX 0.00869 0.04933 0.05909 -0.01074 0.08699 24 3PY 0.02640 0.07152 0.03662 0.05603 -0.00938 25 3PZ 0.04572 0.06805 0.11003 0.09698 -0.01627 26 4 H 1S -0.00348 -0.45565 0.07922 0.64581 -0.30281 27 2S -0.20535 1.56197 -0.27125 -0.58479 -0.77970 28 3PX 0.00869 -0.07582 0.01316 -0.01085 0.08702 29 3PY 0.02640 -0.07830 -0.01835 0.05591 -0.00939 30 3PZ -0.04572 0.12319 -0.03985 -0.09683 0.01626 16 17 18 19 20 V V V V V Eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 -0.00001 2 2S -0.00004 0.00000 -0.65056 0.00000 -0.00005 3 2PX -0.00002 0.00000 -0.01946 0.00000 -0.00001 4 2PY 0.01035 -0.01632 -0.00001 -0.00006 0.07912 5 2PZ -0.01633 -0.01034 0.00000 -0.00003 -0.13776 6 3S 0.00012 0.00001 1.92968 0.00000 0.00018 7 3PX 0.00001 0.00000 0.68219 0.00000 0.00008 8 3PY 0.08323 -0.13131 -0.00001 0.00021 -0.34460 9 3PZ -0.13130 -0.08323 0.00000 0.00010 0.59995 10 4XX 0.00008 0.00002 -0.87790 0.00000 -0.00004 11 4YY -0.19155 0.30213 0.25681 -0.00013 0.19371 12 4ZZ 0.19145 -0.30215 0.25685 0.00013 -0.19369 13 4XY -0.27725 0.43742 -0.00001 0.00010 -0.11269 14 4XZ 0.43740 0.27725 0.00005 0.00005 0.19622 15 4YZ -0.34887 -0.22114 -0.00004 0.00007 0.38942 16 2 H 1S 0.03978 -0.06279 -0.47182 0.00018 -0.26061 17 2S 0.01480 -0.02339 -0.28016 0.00001 -0.00268 18 3PX 0.14447 -0.22789 -0.22798 -0.00008 0.17666 19 3PY 0.05499 -0.08672 -0.00653 -0.00010 0.23491 20 3PZ 0.23229 0.14723 0.00005 0.58766 -0.29974 21 3 H 1S 0.03446 0.06586 -0.47182 -0.00016 -0.26265 22 2S 0.01282 0.02453 -0.28016 -0.00002 -0.00268 23 3PX 0.12516 0.23905 -0.22797 0.00008 0.17802 24 3PY -0.23484 0.06498 0.00323 0.50888 0.14056 25 3PZ 0.08057 -0.14255 0.00568 -0.29390 -0.35453 26 4 H 1S -0.07429 -0.00307 -0.47184 -0.00002 0.52314 27 2S -0.02768 -0.00115 -0.28012 0.00000 0.00525 28 3PX -0.26956 -0.01114 -0.22801 0.00000 -0.35474 29 3PY 0.04144 0.24009 0.00326 -0.50905 0.23517 30 3PZ -0.09451 0.13372 -0.00564 -0.29389 -0.40888 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 -0.00001 -0.15527 0.00000 3 2PX 0.00000 0.00000 0.00000 0.09996 0.00001 4 2PY -0.13773 0.13894 0.10756 0.00001 0.03160 5 2PZ -0.07911 0.10755 -0.13896 -0.00003 0.01804 6 3S -0.00002 0.00001 0.00005 0.40943 0.00002 7 3PX 0.00000 0.00001 -0.00001 0.50870 0.00001 8 3PY 0.59989 0.04866 0.03768 0.00002 -0.32401 9 3PZ 0.34454 0.03768 -0.04871 -0.00002 -0.18502 10 4XX 0.00001 -0.00001 -0.00004 0.76673 0.00001 11 4YY -0.33723 0.27568 0.21341 -0.29375 -0.57066 12 4ZZ 0.33723 -0.27567 -0.21338 -0.29374 0.57066 13 4XY 0.19618 -0.46629 -0.36092 -0.00002 -0.49193 14 4XZ 0.11269 -0.36093 0.46626 0.00004 -0.28089 15 4YZ 0.22366 -0.24638 0.31830 -0.00005 0.37626 16 2 H 1S 0.45364 -0.27046 -0.20934 -0.07339 -0.00726 17 2S 0.00455 0.21602 0.16721 -0.12522 -0.13500 18 3PX -0.30761 -0.46508 -0.35997 -0.56272 -0.33600 19 3PY -0.40905 0.03065 0.02375 -0.30777 -0.08757 20 3PZ -0.17235 -0.18710 0.24178 0.00000 0.39314 21 3 H 1S -0.45246 0.31651 -0.12952 -0.07340 0.00721 22 2S -0.00452 -0.25283 0.10347 -0.12522 0.13424 23 3PX 0.30680 0.54431 -0.22276 -0.56272 0.33413 24 3PY -0.35443 -0.08232 -0.25238 0.15388 0.30261 25 3PZ -0.26648 0.08894 0.12875 0.26655 -0.27525 26 4 H 1S -0.00117 -0.04606 0.33883 -0.07338 0.00004 27 2S -0.00002 0.03680 -0.27070 -0.12527 0.00073 28 3PX 0.00080 -0.07925 0.58284 -0.56261 0.00185 29 3PY -0.29975 -0.26497 -0.01647 0.15388 0.68637 30 3PZ -0.17184 -0.14696 -0.05387 -0.26655 0.39681 26 27 28 29 30 V V V V V Eigenvalues -- 2.95071 3.19853 3.42892 3.42897 3.90462 1 1 N 1S 0.00000 -0.20401 -0.00001 0.00001 -0.43094 2 2S 0.00008 0.72562 0.00008 -0.00004 0.89695 3 2PX 0.00006 0.41188 0.00009 -0.00001 -0.39009 4 2PY -0.01807 0.00002 -0.39596 0.74139 0.00002 5 2PZ 0.03163 -0.00001 0.74136 0.39596 -0.00002 6 3S 0.00003 2.02298 0.00018 -0.00006 2.56983 7 3PX 0.00001 0.40231 0.00009 0.00000 0.18346 8 3PY 0.18500 0.00004 -0.46196 0.86486 0.00000 9 3PZ -0.32399 0.00000 0.86493 0.46191 0.00001 10 4XX 0.00001 -0.69949 0.00003 0.00004 -1.34710 11 4YY 0.32590 -0.11253 0.38751 -0.72567 -1.76461 12 4ZZ -0.32585 -0.11233 -0.38754 0.72567 -1.76465 13 4XY 0.28089 0.00002 -0.41919 0.78485 0.00002 14 4XZ -0.49192 0.00005 0.78487 0.41918 -0.00004 15 4YZ 0.65901 -0.00018 0.83782 0.44753 0.00007 16 2 H 1S 0.00413 -0.41672 -0.49068 0.91864 0.42438 17 2S 0.07702 -0.45538 -0.30501 0.57100 -0.38183 18 3PX 0.19188 0.28780 0.21869 -0.40952 -0.25282 19 3PY 0.04990 -0.66569 -0.52253 0.97824 0.43628 20 3PZ 0.68851 -0.00005 -0.07438 -0.03978 0.00002 21 3 H 1S 0.00420 -0.41676 -0.55028 -0.88419 0.42436 22 2S 0.07831 -0.45541 -0.34206 -0.54958 -0.38182 23 3PX 0.19507 0.28782 0.24527 0.39418 -0.25282 24 3PY -0.61835 0.33290 0.35500 0.43214 -0.21814 25 3PZ 0.29842 0.57652 0.47169 0.83771 -0.37781 26 4 H 1S -0.00834 -0.41683 1.04074 -0.03440 0.42436 27 2S -0.15543 -0.45543 0.64694 -0.02138 -0.38181 28 3PX -0.38691 0.28788 -0.46388 0.01533 -0.25282 29 3PY 0.05370 0.33290 -0.55658 -0.05464 -0.21814 30 3PZ -0.08544 -0.57663 0.95845 -0.07384 0.37784 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.04429 -0.08928 0.63526 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 -0.00001 0.00001 0.45846 6 3S -0.21145 0.45689 -0.30087 0.00001 0.00000 7 3PX 0.04941 -0.10652 0.51114 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.22065 10 4XX -0.00603 -0.02163 0.03927 0.00000 0.00000 11 4YY -0.01305 -0.00618 -0.00476 -0.01128 0.00000 12 4ZZ -0.01305 -0.00618 -0.00476 0.01128 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02856 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02855 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10455 -0.27043 0.00000 17 2S 0.00179 -0.00589 0.08173 -0.20087 -0.00001 18 3PX 0.00462 -0.00939 0.01617 0.00658 0.00000 19 3PY -0.00717 0.01385 0.00863 -0.00678 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 21 3 H 1S -0.04860 0.10083 0.10456 0.13521 0.23420 22 2S 0.00179 -0.00589 0.08173 0.10044 0.17396 23 3PX 0.00462 -0.00939 0.01617 -0.00329 -0.00570 24 3PY 0.00359 -0.00692 -0.00431 0.00772 -0.00837 25 3PZ 0.00621 -0.01199 -0.00747 -0.00837 -0.00195 26 4 H 1S -0.04860 0.10083 0.10455 0.13521 -0.23420 27 2S 0.00178 -0.00589 0.08173 0.10043 -0.17396 28 3PX 0.00462 -0.00939 0.01617 -0.00329 0.00570 29 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 30 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 6 7 8 9 10 6 3S 0.58857 7 3PX -0.27932 0.41438 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 -0.00001 0.00000 0.10620 10 4XX -0.03540 0.03302 0.00000 0.00000 0.00319 11 4YY -0.00459 -0.00324 -0.00543 0.00000 0.00009 12 4ZZ -0.00459 -0.00324 0.00543 0.00000 0.00009 13 4XY 0.00000 0.00000 0.01374 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01374 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00627 0.00000 16 2 H 1S 0.07486 0.07374 -0.13016 0.00000 0.00180 17 2S -0.03264 0.06525 -0.09668 -0.00001 0.00483 18 3PX -0.01532 0.01365 0.00317 0.00000 0.00129 19 3PY 0.01215 0.00559 -0.00326 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 21 3 H 1S 0.07486 0.07374 0.06508 0.11272 0.00180 22 2S -0.03264 0.06525 0.04834 0.08372 0.00483 23 3PX -0.01532 0.01365 -0.00158 -0.00274 0.00129 24 3PY -0.00607 -0.00279 0.00371 -0.00403 0.00004 25 3PZ -0.01052 -0.00484 -0.00403 -0.00094 0.00006 26 4 H 1S 0.07487 0.07374 0.06508 -0.11272 0.00180 27 2S -0.03263 0.06526 0.04834 -0.08372 0.00483 28 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 29 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 30 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00001 0.00054 13 4XY -0.00070 0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S 0.00398 -0.00933 -0.01684 0.00000 0.00000 17 2S 0.00425 -0.00564 -0.01251 0.00000 0.00000 18 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 19 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 21 3 H 1S -0.00600 0.00066 0.00842 0.01459 0.00665 22 2S -0.00317 0.00178 0.00626 0.01084 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00035 -0.00016 24 3PY -0.00004 0.00034 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00006 26 4 H 1S -0.00600 0.00066 0.00842 -0.01459 -0.00665 27 2S -0.00317 0.00178 0.00626 -0.01083 -0.00494 28 3PX 0.00008 -0.00009 -0.00020 0.00035 0.00016 29 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 30 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX -0.00336 -0.00091 0.00064 19 3PY 0.00995 0.00430 -0.00016 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02786 -0.04410 0.00246 0.00395 0.00641 22 2S -0.04410 -0.03341 0.00342 -0.00015 0.00476 23 3PX 0.00246 0.00342 0.00050 -0.00001 -0.00016 24 3PY -0.00753 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00021 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02787 -0.04410 0.00246 0.00395 -0.00641 27 2S -0.04410 -0.03341 0.00342 -0.00015 -0.00476 28 3PX 0.00246 0.00342 0.00050 -0.00001 0.00016 29 3PY -0.00753 -0.00405 0.00014 -0.00047 0.00023 30 3PZ 0.00021 -0.00251 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX -0.00336 -0.00091 0.00064 24 3PY -0.00497 -0.00215 0.00008 0.00046 25 3PZ -0.00861 -0.00373 0.00014 0.00020 0.00069 26 4 H 1S -0.02787 -0.04410 0.00246 0.00358 -0.00662 27 2S -0.04410 -0.03341 0.00342 0.00420 -0.00225 28 3PX 0.00246 0.00342 0.00050 -0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00662 0.00225 -0.00009 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13363 0.09861 28 3PX -0.00336 -0.00091 0.00064 29 3PY -0.00497 -0.00215 0.00008 0.00046 30 3PZ 0.00861 0.00373 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.63526 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26543 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11458 10 4XX -0.00030 -0.01376 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.00393 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.01324 0.08075 0.00000 17 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 18 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 19 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02604 0.01324 0.02018 0.06056 22 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 23 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 24 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 25 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 26 4 H 1S -0.00165 0.02603 0.01324 0.02019 0.06056 27 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 28 3PX -0.00009 0.00117 0.00108 0.00031 0.00094 29 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 30 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 6 7 8 9 10 6 3S 0.58857 7 3PX 0.00000 0.41438 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.10620 10 4XX -0.02373 0.00000 0.00000 0.00000 0.00319 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00308 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.01593 0.06631 0.00000 0.00036 17 2S -0.02294 0.01370 0.04786 0.00000 0.00188 18 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 19 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 22 2S -0.02293 0.01370 0.01197 0.03590 0.00188 23 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 27 2S -0.02293 0.01370 0.01197 0.03590 0.00188 28 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 30 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 16 2 H 1S 0.00181 -0.00134 0.00386 0.00000 0.00000 17 2S 0.00188 -0.00213 0.00059 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 19 3PY -0.00004 -0.00006 0.00011 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00011 21 3 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 22 2S -0.00125 0.00076 0.00015 0.00044 0.00024 23 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 24 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 25 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 26 4 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 27 2S -0.00125 0.00076 0.00015 0.00044 0.00024 28 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 29 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 30 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 22 2S -0.00844 -0.01565 0.00000 -0.00002 0.00028 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 25 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 26 4 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 27 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 30 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00064 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00000 0.00000 0.00027 27 2S -0.00844 -0.01564 0.00000 0.00000 0.00027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.96721 4 2PY 0.75595 5 2PZ 0.75594 6 3S 0.90994 7 3PX 0.77850 8 3PY 0.39490 9 3PZ 0.39489 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00879 13 4XY 0.00869 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51679 17 2S 0.21969 18 3PX 0.00837 19 3PY 0.01165 20 3PZ 0.00448 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00837 24 3PY 0.00627 25 3PZ 0.00986 26 4 H 1S 0.51678 27 2S 0.21971 28 3PX 0.00837 29 3PY 0.00627 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239012 3 H 0.239010 4 H 0.239013 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 367.5133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8679 YY= -6.1591 ZZ= -6.1590 XY= -0.8572 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1392 YY= 4.5695 ZZ= 4.5697 XY= -0.8572 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 131.0484 YYY= 7.8099 ZZZ= 0.0000 XYY= 19.8365 XXY= 9.2244 XXZ= -0.0005 XZZ= 19.4380 YZZ= 3.6284 YYZ= 0.0002 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.9728 YYYY= -16.2542 ZZZZ= -9.7162 XXXY= -60.8441 XXXZ= 0.0021 YYYX= -25.2508 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7880 XXZZ= -64.5039 YYZZ= -5.2804 XXYZ= -0.0012 YYXZ= -0.0005 ZZXY= -11.0340 N-N= 1.189446516903D+01 E-N=-1.556684602863D+02 KE= 5.604582094482D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305680 21.960789 2 O -0.844655 1.812566 3 O -0.450305 1.310097 4 O -0.450291 1.310120 5 O -0.253172 1.629338 6 V 0.079852 1.024145 7 V 0.169225 1.055075 8 V 0.169228 1.055071 9 V 0.678501 1.653209 10 V 0.678530 1.653227 11 V 0.714370 2.707937 12 V 0.875550 2.900612 13 V 0.875556 2.900605 14 V 0.885521 2.592067 15 V 1.133711 2.047998 16 V 1.418775 2.413196 17 V 1.418803 2.413223 18 V 1.830523 2.869841 19 V 2.093764 2.922617 20 V 2.242159 3.247996 21 V 2.242229 3.248045 22 V 2.346396 3.392900 23 V 2.346426 3.392916 24 V 2.792534 3.726733 25 V 2.950668 3.924503 26 V 2.950715 3.924565 27 V 3.198526 5.751740 28 V 3.428924 5.351872 29 V 3.428971 5.351930 30 V 3.904615 8.821228 Total kinetic energy from orbitals= 5.604582094482D+01 ******************************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: NH3 energy Storage needed: 2904 in NPA, 3721 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20835 4 N 1 S Ryd( 4S) 0.00000 3.73005 5 N 1 px Val( 2p) 1.83298 -0.21388 6 N 1 px Ryd( 3p) 0.00520 0.73498 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.37252 -0.16298 10 N 1 pz Ryd( 3p) 0.00158 0.77569 11 N 1 dxy Ryd( 3d) 0.00163 2.29429 12 N 1 dxz Ryd( 3d) 0.00163 2.29431 13 N 1 dyz Ryd( 3d) 0.00016 2.41119 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16257 15 N 1 dz2 Ryd( 3d) 0.00060 2.32835 16 H 2 S Val( 1S) 0.62250 0.13597 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00066 2.40557 19 H 2 py Ryd( 2p) 0.00053 2.93335 20 H 2 pz Ryd( 2p) 0.00034 2.31981 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00066 2.40557 24 H 3 py Ryd( 2p) 0.00039 2.47317 25 H 3 pz Ryd( 2p) 0.00048 2.77997 26 H 4 S Val( 1S) 0.62249 0.13594 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00066 2.40553 29 H 4 py Ryd( 2p) 0.00039 2.47317 30 H 4 pz Ryd( 2p) 0.00048 2.77994 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11104 0.01429 8.12515 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 -0.2910 0.0052 0.8155 0.0277 0.0000 0.0000 0.0281 0.0000 0.0000 0.0032 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0289 0.0000 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4077 0.0138 0.7062 0.0240 0.0140 0.0243 0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 -0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2909 -0.0052 0.4077 0.0138 -0.7062 -0.0239 0.0140 -0.0243 -0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0250 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 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. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 0.0155 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.42( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.5218 -0.0017 -0.0001 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 -0.1501 -0.0007 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0005 -0.0001 1.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.5218 0.0009 0.0014 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0756 0.1297 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.0005 -0.8660 0.5000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.76%)p 0.37( 27.24%) 0.0038 0.8530 0.5219 0.0009 -0.0015 25. (0.00045) RY*( 2) H 4 s( 26.61%)p 2.76( 73.39%) -0.0017 0.5158 -0.8435 0.0750 -0.1300 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 0.5000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 293.0 90.0 288.7 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 49.7 34.9 55.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 49.7 145.1 55.9 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60416 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31756 24(v),16(v),20(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20799 7. RY*( 2) N 1 0.00000 3.73005 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.77342 11. RY*( 6) N 1 0.00000 2.29040 12. RY*( 7) N 1 0.00000 2.29041 13. RY*( 8) N 1 0.00000 2.40939 14. RY*( 9) N 1 0.00000 2.16324 15. RY*( 10) N 1 0.00000 2.32730 16. RY*( 1) H 2 0.00112 1.11323 17. RY*( 2) H 2 0.00045 1.84851 18. RY*( 3) H 2 0.00034 2.31981 19. RY*( 4) H 2 0.00000 2.94718 20. RY*( 1) H 3 0.00112 1.11322 21. RY*( 2) H 3 0.00045 1.84851 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11347 25. RY*( 2) H 4 0.00045 1.84827 26. RY*( 3) H 4 0.00034 2.31978 27. RY*( 4) H 4 0.00000 2.94712 28. BD*( 1) N 1 - H 2 0.00000 0.48620 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48616 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-14-33-1\SP\RB3LYP\6-31G(d,p)\H3N1\SCAN-USER-1\20-Nov-2012 \0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\NH3 en ergy\\0,1\N,0,-3.137356,-0.464286,-0.000005\H,0,-2.739926,-1.401465,0. 000033\H,0,-2.739907,0.004271,0.811633\H,0,-2.739955,0.004325,-0.81166 \\Version=EM64L-G09RevC.01\HF=-56.5577686\RMSD=3.791e-10\Dipole=0.7264 302,-0.000006,-0.0000002\Quadrupole=-6.794796,3.3973397,3.3974564,-0.6 373362,0.0000744,-0.0001316\PG=C01 [X(H3N1)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 15.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 16:49:44 2012.