Entering Link 1 = C:\G09W\l1.exe PID= 4320. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 18-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\3rdyearlabs\NH3 Optimisation\lana_nh3_freq - Copy.chk ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=connec tivity ---------------------------------------------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------- nh3 frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.2612 0.34426 0.00001 H -0.86375 -0.59292 0. H -0.86373 0.81285 0.81161 H -0.86378 0.81285 -0.81162 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.261198 0.344258 0.000008 2 1 0 -0.863751 -0.592916 -0.000005 3 1 0 -0.863734 0.812850 0.811614 4 1 0 -0.863776 0.812846 -0.811617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623239 0.000000 4 H 1.017965 1.623232 1.623231 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119233 2 1 0 -0.836676 -0.422222 -0.278212 3 1 0 0.783996 -0.513468 -0.278211 4 1 0 0.052681 0.935690 -0.278211 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7341512 293.7315000 190.3136253 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945803942 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 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\3rdyearlabs\NH3 Optimisation\lana_nh3_freq - Copy.chk B after Tr= -0.580775 -0.293137 -2.157999 Rot= 0.602197 -0.370626 -0.602182 0.370638 Ang= 105.95 deg. Initial guess orbital symmetries: Occupied (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) 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=1020786. SCF Done: E(RB3LYP) = -56.5577682654 A.U. after 3 cycles Convg = 0.8437D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13373 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95069 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16191 3 2PX 0.00000 0.00000 0.46182 -0.12630 0.00000 4 2PY 0.00000 0.00000 0.12630 0.46182 0.00000 5 2PZ -0.00146 -0.10802 0.00000 0.00000 0.55313 6 3S 0.00385 0.41232 0.00000 0.00000 0.35251 7 3PX 0.00000 0.00000 0.22227 -0.06079 0.00000 8 3PY 0.00000 0.00000 0.06079 0.22227 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45261 10 4XX -0.00795 -0.00785 -0.00497 -0.01068 0.00275 11 4YY -0.00795 -0.00785 0.00497 0.01068 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01233 0.00574 0.00000 14 4XZ 0.00000 0.00000 -0.02877 0.00787 0.00000 15 4YZ 0.00000 0.00000 -0.00787 -0.02877 0.00000 16 2 H 1S 0.00011 0.14703 -0.27676 -0.05622 -0.06580 17 2S -0.00042 0.02021 -0.20558 -0.04176 -0.06993 18 3PX -0.00021 0.01637 -0.00502 -0.00704 -0.00377 19 3PY -0.00011 0.00826 -0.00546 0.01083 -0.00190 20 3PZ -0.00007 0.00522 -0.00674 -0.00137 0.01563 21 3 H 1S 0.00011 0.14703 0.18707 -0.21158 -0.06580 22 2S -0.00042 0.02021 0.13895 -0.15716 -0.06993 23 3PX 0.00020 -0.01534 0.00146 0.00919 0.00353 24 3PY -0.00013 0.01005 0.01078 0.00436 -0.00231 25 3PZ -0.00007 0.00522 0.00455 -0.00515 0.01563 26 4 H 1S 0.00011 0.14704 0.08970 0.26780 -0.06580 27 2S -0.00042 0.02021 0.06662 0.19891 -0.06993 28 3PX 0.00001 -0.00103 0.01228 -0.00453 0.00024 29 3PY 0.00024 -0.01831 -0.00294 -0.00647 0.00421 30 3PZ -0.00007 0.00522 0.00218 0.00652 0.01563 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 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 0.00000 0.41596 0.00288 -0.10279 -0.33076 4 2PY 0.00000 0.00288 -0.41596 -0.33076 0.10279 5 2PZ -0.19606 0.00000 0.00000 0.00001 -0.00001 6 3S 1.81057 0.00000 -0.00002 0.00001 -0.00001 7 3PX 0.00000 1.00229 0.00693 0.32280 1.03873 8 3PY -0.00001 0.00693 -1.00229 1.03874 -0.32280 9 3PZ -0.47376 0.00000 0.00001 -0.00001 0.00001 10 4XX -0.04056 0.00109 -0.00613 0.11697 -0.01560 11 4YY -0.04056 -0.00109 0.00613 -0.11697 0.01560 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00708 0.00126 0.01801 0.13506 14 4XZ 0.00000 -0.01449 -0.00010 0.02561 0.08242 15 4YZ 0.00000 -0.00010 0.01449 0.08242 -0.02561 16 2 H 1S -0.05315 0.09239 -0.04582 0.53620 0.55446 17 2S -0.91771 1.46197 -0.72513 -0.10465 -0.10821 18 3PX 0.00728 0.00150 0.00330 -0.01236 0.02229 19 3PY 0.00367 -0.00325 -0.00642 0.03734 -0.03089 20 3PZ 0.00265 -0.00482 0.00239 -0.01110 -0.01148 21 3 H 1S -0.05315 -0.08588 -0.05710 0.21208 -0.74159 22 2S -0.91771 -1.35898 -0.90353 -0.04140 0.14473 23 3PX -0.00682 0.00235 -0.00374 0.02659 0.01484 24 3PY 0.00447 0.00379 -0.00557 0.04478 0.00806 25 3PZ 0.00265 0.00448 0.00298 -0.00439 0.01535 26 4 H 1S -0.05315 -0.00651 0.10292 -0.74827 0.18713 27 2S -0.91769 -0.10300 1.62869 0.14603 -0.03652 28 3PX -0.00046 0.00803 0.00052 0.01356 0.05230 29 3PY -0.00814 -0.00046 0.00011 0.00732 -0.00497 30 3PZ 0.00265 0.00034 -0.00537 0.01549 -0.00387 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13373 1 1 N 1S 0.01152 0.00000 0.00001 0.06787 -0.07922 2 2S -0.12801 0.00001 -0.00011 -0.67784 -1.49879 3 2PX 0.00000 -0.88425 0.07537 -0.00002 0.00000 4 2PY -0.00001 0.07537 0.88425 -0.00014 0.00000 5 2PZ -0.96690 0.00000 0.00001 0.07973 0.15967 6 3S -0.16742 -0.00001 0.00017 1.06781 3.94925 7 3PX 0.00000 1.54365 -0.13157 0.00004 0.00000 8 3PY 0.00001 -0.13157 -1.54365 0.00023 0.00001 9 3PZ 1.13534 0.00000 0.00001 0.05471 -0.74733 10 4XX -0.08155 -0.01221 0.14555 0.05895 -0.37783 11 4YY -0.08155 0.01221 -0.14553 0.05900 -0.37783 12 4ZZ -0.04337 0.00000 -0.00003 -0.21488 -0.04251 13 4XY 0.00000 -0.16805 -0.01410 0.00000 0.00000 14 4XZ 0.00000 -0.12824 0.01093 0.00000 0.00000 15 4YZ 0.00000 0.01093 0.12824 -0.00002 0.00000 16 2 H 1S 0.00346 -0.39320 0.24246 0.64624 -0.30288 17 2S 0.20536 1.34915 -0.83169 -0.58610 -0.77973 18 3PX 0.04714 0.10382 -0.08325 -0.09994 0.01677 19 3PY 0.02379 0.07376 -0.00734 -0.05044 0.00846 20 3PZ 0.00869 0.06553 -0.04039 0.01077 -0.08701 21 3 H 1S 0.00347 0.40648 0.21944 0.64625 -0.30289 22 2S 0.20536 -1.39475 -0.75269 -0.58615 -0.77973 23 3PX -0.04417 0.09944 0.07631 0.09365 -0.01572 24 3PY 0.02893 -0.08577 -0.01173 -0.06134 0.01029 25 3PZ 0.00869 -0.06774 -0.03655 0.01077 -0.08701 26 4 H 1S 0.00345 -0.01330 -0.46159 0.64636 -0.30289 27 2S 0.20536 0.04562 1.58410 -0.58650 -0.77975 28 3PX -0.00297 -0.03653 -0.00727 0.00629 -0.00106 29 3PY -0.05272 -0.00221 -0.14767 0.11181 -0.01876 30 3PZ 0.00869 0.00222 0.07695 0.01075 -0.08701 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65058 0.00000 0.00000 3 2PX 0.01930 -0.00120 0.00000 0.00000 -0.15857 4 2PY 0.00120 0.01929 0.00000 0.00000 -0.00921 5 2PZ 0.00000 0.00000 0.01946 0.00000 0.00000 6 3S 0.00000 -0.00001 1.92981 0.00000 0.00000 7 3PX 0.15515 -0.00966 0.00000 0.00001 0.69065 8 3PY 0.00966 0.15515 0.00000 0.00000 0.04013 9 3PZ 0.00000 0.00000 -0.68225 0.00000 0.00000 10 4XX -0.08186 -0.34823 0.25683 0.00000 -0.08743 11 4YY 0.08186 0.34824 0.25682 0.00000 0.08743 12 4ZZ 0.00000 0.00000 -0.87790 0.00000 0.00000 13 4XY -0.40210 0.09452 0.00000 -0.00001 -0.43756 14 4XZ 0.51686 -0.03217 0.00000 -0.00001 -0.22585 15 4YZ 0.03217 0.51686 0.00000 0.00000 -0.01312 16 2 H 1S 0.06832 0.02930 -0.47185 0.00001 0.47992 17 2S 0.02544 0.01092 -0.28017 0.00000 0.00483 18 3PX 0.03540 0.15001 -0.00583 -0.26478 -0.44832 19 3PY 0.13931 -0.20742 -0.00294 0.52468 -0.07215 20 3PZ -0.24796 -0.10636 0.22798 0.00000 0.32546 21 3 H 1S -0.05954 0.04451 -0.47185 -0.00001 -0.42027 22 2S -0.02217 0.01658 -0.28017 0.00000 -0.00423 23 3PX -0.02144 -0.17212 0.00546 -0.32200 -0.42980 24 3PY -0.18283 -0.15058 -0.00358 -0.49164 0.03543 25 3PZ 0.21609 -0.16156 0.22798 -0.00001 -0.28500 26 4 H 1S -0.00878 -0.07381 -0.47185 0.00000 -0.05965 27 2S -0.00327 -0.02749 -0.28018 0.00000 -0.00060 28 3PX -0.27199 0.03817 0.00037 0.58677 -0.34592 29 3PY 0.02746 0.09997 0.00652 -0.03303 -0.03440 30 3PZ 0.03187 0.26792 0.22798 0.00000 -0.04045 21 22 23 24 25 V V V V V Eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95069 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15530 0.00001 3 2PX 0.00921 -0.11366 0.13402 0.00000 0.00167 4 2PY -0.15856 0.13402 0.11366 0.00000 0.03638 5 2PZ 0.00000 0.00000 0.00000 -0.09996 0.00000 6 3S 0.00002 -0.00001 -0.00001 0.40948 -0.00001 7 3PX -0.04012 -0.03979 0.04691 0.00000 -0.01713 8 3PY 0.69065 0.04691 0.03978 0.00000 -0.37269 9 3PZ -0.00001 0.00000 0.00000 -0.50872 0.00000 10 4XX -0.37893 0.22425 0.26694 -0.29376 -0.65224 11 4YY 0.37893 -0.22425 -0.26695 -0.29376 0.65224 12 4ZZ -0.00001 0.00000 0.00000 0.76676 0.00000 13 4XY 0.10096 -0.30824 0.25893 0.00000 0.09295 14 4XZ 0.01312 -0.38139 0.44970 0.00000 0.02601 15 4YZ -0.22585 0.44971 0.38139 0.00000 0.56587 16 2 H 1S 0.20820 0.07998 -0.33254 -0.07341 -0.00409 17 2S 0.00209 -0.06388 0.26560 -0.12524 -0.07631 18 3PX -0.02473 0.12581 0.06587 -0.27477 -0.35535 19 3PY -0.36771 -0.26944 -0.04683 -0.13865 0.59431 20 3PZ 0.14120 -0.13753 0.57182 0.56269 0.18999 21 3 H 1S 0.31151 -0.32798 0.09700 -0.07341 -0.00424 22 2S 0.00313 0.26196 -0.07748 -0.12524 -0.07908 23 3PX 0.08283 -0.07861 -0.15141 0.25747 0.41684 24 3PY -0.38623 -0.05216 -0.25126 -0.16863 0.54284 25 3PZ 0.21126 0.56397 -0.16681 0.56269 0.19690 26 4 H 1S -0.51972 0.24801 0.23554 -0.07341 0.00834 27 2S -0.00524 -0.19808 -0.18812 -0.12524 0.15539 28 3PX 0.01302 0.21177 -0.21981 0.01730 -0.01382 29 3PY -0.47012 0.01624 0.03913 0.30729 -0.10015 30 3PZ -0.35246 -0.42644 -0.40500 0.56270 -0.38691 26 27 28 29 30 V V V V V Eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72566 0.00000 0.00002 0.89692 3 2PX 0.03639 0.00000 0.84016 -0.02435 0.00000 4 2PY -0.00167 -0.00001 0.02435 0.84017 -0.00001 5 2PZ 0.00000 -0.41191 0.00000 -0.00001 0.39012 6 3S 0.00000 2.02299 0.00000 0.00004 2.56988 7 3PX -0.37269 0.00000 0.98013 -0.02841 0.00000 8 3PY 0.01713 -0.00001 0.02841 0.98012 0.00000 9 3PZ 0.00000 -0.40234 0.00000 -0.00001 -0.18348 10 4XX -0.08050 -0.11243 -0.16157 -0.80659 -1.76463 11 4YY 0.08049 -0.11247 0.16158 0.80658 -1.76463 12 4ZZ 0.00000 -0.69944 0.00000 -0.00001 -1.34712 13 4XY -0.75315 0.00000 -0.93135 0.18657 0.00000 14 4XZ 0.56586 0.00000 -0.88947 0.02578 0.00000 15 4YZ -0.02601 0.00001 -0.02578 -0.88947 0.00000 16 2 H 1S -0.00726 -0.41679 0.94296 0.44205 0.42437 17 2S -0.13537 -0.45541 0.58612 0.27477 -0.38183 18 3PX 0.09703 -0.59437 0.88032 0.45466 0.38949 19 3PY -0.38712 -0.29994 0.48436 0.14388 0.19656 20 3PZ 0.33706 -0.28784 0.42034 0.19706 0.25283 21 3 H 1S 0.00717 -0.41679 -0.85432 0.59559 0.42437 22 2S 0.13376 -0.45541 -0.53102 0.37020 -0.38183 23 3PX 0.14849 0.55694 0.73461 -0.56848 -0.36496 24 3PY 0.38505 -0.36477 -0.53879 0.28959 0.23903 25 3PZ -0.33307 -0.28784 -0.38083 0.26550 0.25283 26 4 H 1S 0.00009 -0.41677 -0.08865 -1.03768 0.42438 27 2S 0.00160 -0.45540 -0.05510 -0.64499 -0.38183 28 3PX 0.79149 0.03742 -0.07862 0.06928 -0.02452 29 3PY -0.04560 0.66469 0.09897 1.10284 -0.43559 30 3PZ -0.00398 -0.28783 -0.03952 -0.46257 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63525 6 3S -0.21145 0.45689 0.00000 0.00000 0.30088 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51113 10 4XX -0.01305 -0.00618 -0.00189 -0.01112 0.00476 11 4YY -0.01305 -0.00618 0.00189 0.01112 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01284 0.00219 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10083 -0.24143 -0.12184 -0.10456 17 2S 0.00179 -0.00589 -0.17933 -0.09050 -0.08173 18 3PX -0.00641 0.01236 -0.00286 -0.00777 -0.00770 19 3PY -0.00323 0.00624 -0.00777 0.00863 -0.00389 20 3PZ -0.00462 0.00939 -0.00588 -0.00297 0.01617 21 3 H 1S -0.04860 0.10083 0.22623 -0.14817 -0.10456 22 2S 0.00179 -0.00589 0.16804 -0.11006 -0.08173 23 3PX 0.00600 -0.01159 -0.00098 0.00886 0.00722 24 3PY -0.00393 0.00759 0.00886 0.00675 -0.00473 25 3PZ -0.00462 0.00939 0.00551 -0.00361 0.01617 26 4 H 1S -0.04860 0.10083 0.01520 0.27001 -0.10456 27 2S 0.00179 -0.00589 0.01129 0.20056 -0.08173 28 3PX 0.00040 -0.00078 0.01249 -0.00108 0.00048 29 3PY 0.00716 -0.01383 -0.00108 -0.00672 0.00861 30 3PZ -0.00462 0.00939 0.00037 0.00657 0.01617 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27933 0.00000 0.00000 0.41437 10 4XX -0.00459 -0.00091 -0.00535 0.00324 0.00054 11 4YY -0.00459 0.00091 0.00535 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00618 0.00105 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00012 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00069 16 2 H 1S 0.07486 -0.11620 -0.05864 -0.07374 0.00128 17 2S -0.03264 -0.08631 -0.04356 -0.06525 0.00224 18 3PX 0.01084 -0.00137 -0.00374 -0.00499 -0.00007 19 3PY 0.00547 -0.00374 0.00415 -0.00252 -0.00032 20 3PZ 0.01533 -0.00283 -0.00143 0.01365 0.00010 21 3 H 1S 0.07486 0.10888 -0.07131 -0.07374 -0.00001 22 2S -0.03264 0.08088 -0.05297 -0.06525 0.00128 23 3PX -0.01016 -0.00047 0.00426 0.00467 0.00005 24 3PY 0.00666 0.00426 0.00325 -0.00306 -0.00037 25 3PZ 0.01532 0.00265 -0.00174 0.01365 0.00007 26 4 H 1S 0.07486 0.00732 0.12995 -0.07374 -0.00928 27 2S -0.03264 0.00543 0.09652 -0.06525 -0.00561 28 3PX -0.00068 0.00601 -0.00052 0.00031 -0.00001 29 3PY -0.01213 -0.00052 -0.00323 0.00558 0.00047 30 3PZ 0.01533 0.00018 0.00316 0.01365 -0.00016 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ -0.00012 0.00000 0.00080 0.00178 15 4YZ -0.00069 0.00000 -0.00014 0.00000 0.00178 16 2 H 1S -0.00663 0.00180 0.00618 0.01504 0.00759 17 2S -0.00363 0.00483 0.00459 0.01117 0.00564 18 3PX -0.00047 -0.00006 0.00004 0.00018 0.00048 19 3PY 0.00004 -0.00003 0.00026 0.00048 -0.00054 20 3PZ -0.00009 -0.00129 0.00015 0.00037 0.00018 21 3 H 1S -0.00533 0.00180 -0.00704 -0.01409 0.00923 22 2S -0.00267 0.00483 -0.00523 -0.01047 0.00686 23 3PX 0.00047 0.00006 0.00007 0.00006 -0.00055 24 3PY 0.00003 -0.00004 -0.00022 -0.00055 -0.00042 25 3PZ -0.00006 -0.00129 -0.00017 -0.00034 0.00022 26 4 H 1S 0.00394 0.00180 0.00086 -0.00095 -0.01682 27 2S 0.00422 0.00483 0.00064 -0.00070 -0.01249 28 3PX 0.00004 0.00000 -0.00035 -0.00078 0.00007 29 3PY 0.00014 0.00007 0.00000 0.00007 0.00042 30 3PZ 0.00017 -0.00129 0.00002 -0.00002 -0.00041 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX 0.00888 0.00384 0.00071 19 3PY 0.00448 0.00194 0.00019 0.00044 20 3PZ 0.00336 0.00091 0.00014 0.00007 0.00064 21 3 H 1S -0.02786 -0.04410 0.00641 -0.00394 -0.00246 22 2S -0.04410 -0.03341 0.00201 -0.00432 -0.00342 23 3PX -0.00682 -0.00248 -0.00067 -0.00008 -0.00009 24 3PY -0.00320 -0.00407 0.00018 0.00015 -0.00012 25 3PZ -0.00246 -0.00342 0.00008 -0.00013 0.00050 26 4 H 1S -0.02786 -0.04410 0.00064 0.00750 -0.00246 27 2S -0.04410 -0.03341 -0.00228 0.00418 -0.00342 28 3PX -0.00662 -0.00475 -0.00009 -0.00025 -0.00016 29 3PY -0.00358 0.00042 -0.00051 -0.00043 0.00000 30 3PZ -0.00246 -0.00342 -0.00006 0.00014 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13363 0.09861 23 3PX -0.00832 -0.00360 0.00067 24 3PY 0.00545 0.00236 -0.00021 0.00048 25 3PZ 0.00336 0.00091 -0.00013 0.00009 0.00064 26 4 H 1S -0.02786 -0.04410 0.00021 0.00753 -0.00246 27 2S -0.04410 -0.03341 0.00274 0.00390 -0.00342 28 3PX 0.00618 0.00476 -0.00001 0.00020 0.00016 29 3PY -0.00430 -0.00011 0.00046 -0.00051 -0.00002 30 3PZ -0.00246 -0.00342 0.00008 0.00014 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09861 28 3PX -0.00056 -0.00024 0.00034 29 3PY -0.00993 -0.00429 0.00003 0.00081 30 3PZ 0.00336 0.00091 -0.00001 -0.00016 0.00064 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 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63525 6 3S -0.03634 0.35432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 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 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 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 0.06436 0.01639 0.01324 17 2S 0.00014 -0.00249 0.02872 0.00731 0.00622 18 3PX -0.00027 0.00325 0.00060 0.00141 0.00131 19 3PY -0.00007 0.00083 0.00141 0.00048 0.00033 20 3PZ -0.00009 0.00117 0.00100 0.00025 0.00107 21 3 H 1S -0.00165 0.02604 0.05651 0.02424 0.01324 22 2S 0.00014 -0.00249 0.02522 0.01082 0.00622 23 3PX -0.00024 0.00286 0.00016 0.00182 0.00115 24 3PY -0.00010 0.00123 0.00182 0.00008 0.00049 25 3PZ -0.00009 0.00117 0.00088 0.00038 0.00107 26 4 H 1S -0.00165 0.02604 0.00026 0.08049 0.01324 27 2S 0.00014 -0.00249 0.00011 0.03592 0.00622 28 3PX 0.00000 0.00001 0.00182 0.00003 0.00001 29 3PY -0.00034 0.00407 0.00003 0.00202 0.00164 30 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41437 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 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 0.05285 0.01346 0.01593 0.00050 17 2S -0.02293 0.03815 0.00971 0.01370 0.00096 18 3PX 0.00190 -0.00004 0.00040 0.00051 -0.00001 19 3PY 0.00048 0.00040 0.00077 0.00013 -0.00008 20 3PZ 0.00128 0.00029 0.00007 0.00263 0.00002 21 3 H 1S 0.03036 0.04640 0.01990 0.01593 0.00000 22 2S -0.02294 0.03349 0.01437 0.01370 0.00054 23 3PX 0.00167 -0.00002 0.00052 0.00045 -0.00001 24 3PY 0.00072 0.00052 0.00052 0.00019 -0.00010 25 3PZ 0.00128 0.00025 0.00011 0.00263 0.00002 26 4 H 1S 0.03036 0.00021 0.06610 0.01593 -0.00134 27 2S -0.02294 0.00015 0.04771 0.01370 -0.00212 28 3PX 0.00001 0.00144 0.00001 0.00000 0.00000 29 3PY 0.00238 0.00001 0.00009 0.00063 -0.00006 30 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S -0.00137 0.00036 0.00134 0.00308 0.00078 17 2S -0.00142 0.00188 0.00021 0.00047 0.00012 18 3PX -0.00010 -0.00001 0.00001 0.00003 0.00008 19 3PY 0.00000 0.00000 -0.00003 0.00008 0.00003 20 3PZ -0.00001 0.00008 0.00002 -0.00005 -0.00001 21 3 H 1S -0.00126 0.00036 0.00175 0.00270 0.00116 22 2S -0.00106 0.00188 0.00027 0.00041 0.00018 23 3PX -0.00012 -0.00001 0.00001 0.00001 0.00010 24 3PY 0.00000 0.00000 -0.00001 0.00010 0.00001 25 3PZ -0.00001 0.00008 0.00003 -0.00004 -0.00002 26 4 H 1S 0.00179 0.00036 0.00003 0.00001 0.00385 27 2S 0.00186 0.00188 0.00000 0.00000 0.00059 28 3PX 0.00000 0.00000 -0.00011 0.00010 0.00000 29 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 30 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00071 19 3PY 0.00000 0.00000 0.00000 0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00026 0.00001 0.00000 22 2S -0.00844 -0.01564 0.00024 0.00003 0.00000 23 3PX 0.00028 0.00030 0.00004 0.00000 0.00000 24 3PY -0.00001 -0.00003 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00001 0.00026 0.00000 27 2S -0.00844 -0.01564 -0.00015 0.00042 0.00000 28 3PX 0.00015 0.00031 0.00000 0.00001 0.00000 29 3PY 0.00012 -0.00004 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00067 24 3PY 0.00000 0.00000 0.00000 0.00048 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00000 0.00028 0.00000 27 2S -0.00844 -0.01564 -0.00015 0.00042 0.00000 28 3PX 0.00011 0.00026 0.00000 0.00000 0.00000 29 3PY 0.00016 0.00001 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00034 29 3PY 0.00000 0.00000 0.00000 0.00081 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96721 6 3S 0.90994 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77849 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.01019 19 3PY 0.00594 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00950 24 3PY 0.00663 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21969 28 3PX 0.00451 29 3PY 0.01163 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703102 0.337976 0.337975 0.337976 2 H 0.337976 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337976 -0.032369 -0.032369 0.487753 Mulliken atomic charges: 1 1 N -0.717029 2 H 0.239009 3 H 0.239010 4 H 0.239010 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): = 26.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8544 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1291 YYY= 0.7579 ZZZ= -1.6140 XYY= 0.1291 XXY= -0.7579 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.0523 YYYX= 0.0000 YYYZ= -0.3071 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3071 YYXZ= -0.0523 ZZXY= 0.0000 N-N= 1.189458039417D+01 E-N=-1.556687107810D+02 KE= 5.604587276544D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305679 21.960788 2 O -0.844662 1.812565 3 O -0.450299 1.310117 4 O -0.450299 1.310121 5 O -0.253177 1.629344 6 V 0.079854 1.024131 7 V 0.169228 1.055069 8 V 0.169229 1.055067 9 V 0.678510 1.653211 10 V 0.678511 1.653213 11 V 0.714369 2.707921 12 V 0.875557 2.900608 13 V 0.875558 2.900609 14 V 0.885540 2.592123 15 V 1.133726 2.048003 16 V 1.418783 2.413208 17 V 1.418785 2.413210 18 V 1.830508 2.869828 19 V 2.093780 2.922639 20 V 2.242221 3.248028 21 V 2.242227 3.248028 22 V 2.346401 3.392927 23 V 2.346402 3.392928 24 V 2.792581 3.726790 25 V 2.950695 3.924539 26 V 2.950699 3.924544 27 V 3.198542 5.751808 28 V 3.428967 5.351954 29 V 3.428972 5.351967 30 V 3.904614 8.821245 Total kinetic energy from orbitals= 5.604587276544D+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 frequency Storage needed: 2904 in NPA, 3721 in NBO ( 33554320 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 1.20837 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 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) 1.83297 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41119 12 N 1 dxz Ryd( 3d) 0.00163 2.29434 13 N 1 dyz Ryd( 3d) 0.00163 2.29434 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41119 15 N 1 dz2 Ryd( 3d) 0.00194 2.07970 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00049 2.80881 19 H 2 py Ryd( 2p) 0.00038 2.44433 20 H 2 pz Ryd( 2p) 0.00066 2.40558 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) 0.00047 2.74917 24 H 3 py Ryd( 2p) 0.00040 2.50397 25 H 3 pz Ryd( 2p) 0.00066 2.40558 26 H 4 S Val( 1S) 0.62250 0.13597 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00034 2.32174 29 H 4 py Ryd( 2p) 0.00053 2.93141 30 H 4 pz Ryd( 2p) 0.00066 2.40558 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11103 0.01429 8.12514 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 0.62250 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 ( 99.7315% 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 9.99428 0.00572 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 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7280 -0.0247 -0.3674 -0.0125 -0.2910 0.0052 0.0070 0.0251 0.0126 0.0052 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0258 0.0130 0.0072 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 0.6822 0.0231 -0.4468 -0.0152 -0.2910 0.0052 -0.0080 -0.0235 0.0154 0.0035 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0242 0.0158 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 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 0.0458 0.0016 0.8142 0.0276 -0.2910 0.0052 0.0010 -0.0016 -0.0280 -0.0087 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0016 -0.0289 0.0072 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 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 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( 0.00%)p 1.00(100.00%)d 0.00( 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( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 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( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0008 -0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1340 -0.0677 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4505 0.8928 0.0000 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 0.8530 0.0014 -0.0009 -0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1255 -0.0823 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5479 0.8365 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.0001 0.0017 -0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.0084 0.1499 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9984 -0.0562 0.0000 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( 24.86%)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( 24.86%)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 2 113.0 206.8 108.7 206.8 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 326.8 108.7 326.8 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 86.8 108.7 86.8 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- 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 -0.60417 4. CR ( 1) N 1 1.99982 -14.16767 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20801 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40916 12. RY*( 7) N 1 0.00000 2.29067 13. RY*( 8) N 1 0.00000 2.29045 14. RY*( 9) N 1 0.00000 2.40939 15. RY*( 10) N 1 0.00000 2.08111 16. RY*( 1) H 2 0.00112 1.11325 17. RY*( 2) H 2 0.00045 1.84850 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94718 20. RY*( 1) H 3 0.00112 1.11325 21. RY*( 2) H 3 0.00045 1.84850 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94718 24. RY*( 1) H 4 0.00112 1.11323 25. RY*( 2) H 4 0.00045 1.84852 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94719 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48620 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-117|SP|RB3LYP|6-31G(d,p)|H3N1|LL4310|18-Nov-2012|0||# rb 3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=connectivi ty||nh3 frequency||0,1|N,0,-1.26119841,0.34425814,0.00000784|H,0,-0.86 375073,-0.59291646,-0.00000457|H,0,-0.86373422,0.81284955,0.81161437|H ,0,-0.86377593,0.81284588,-0.81161664||Version=EM64W-G09RevC.01|State= 1-A|HF=-56.5577683|RMSD=8.437e-009|Dipole=0.7264588,0.0000027,-0.00001 93|Quadrupole=-1.2705232,0.6352665,0.6352567,-0.0000044,0.0000474,0.00 00078|PG=C01 [X(H3N1)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 19:27:12 2012.