Entering Link 1 = C:\G09W\l1.exe PID= 400. 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: EM64W-G09RevC.01 23-Sep-2011 20-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3\NH3_MOs.chk -------------------------------------------------------- # hf/6-311g(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=4,6=6,7=101,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------ NH3_MO ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.73487 -1.24193 0.81657 H -1.36891 -2.1734 0.81641 H -1.36889 -0.77607 1.62316 H -1.36888 -0.77618 0.00985 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.734870 -1.241932 0.816566 2 1 0 -1.368911 -2.173404 0.816412 3 1 0 -1.368894 -0.776068 1.623164 4 1 0 -1.368878 -0.776176 0.009845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000783 0.000000 3 H 1.000784 1.613504 0.000000 4 H 1.000838 1.613318 1.613319 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): 307.3090708 307.2338429 192.6452750 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 56 primitive gaussians, 37 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0877986058 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=1090175. SCF Done: E(RHF) = -56.2103968037 A.U. after 10 cycles Convg = 0.8368D-08 -V/T = 1.9993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.52381 -1.14011 -0.62771 -0.62762 -0.42122 Alpha virt. eigenvalues -- 0.15809 0.23094 0.23095 0.52293 0.52300 Alpha virt. eigenvalues -- 0.66687 0.82007 0.95957 0.95957 1.11428 Alpha virt. eigenvalues -- 1.35941 1.35956 1.80524 1.83766 1.90788 Alpha virt. eigenvalues -- 1.90797 2.19511 2.19523 2.44896 2.66798 Alpha virt. eigenvalues -- 2.66816 2.84785 3.01256 3.01262 3.16762 Alpha virt. eigenvalues -- 3.47570 3.47578 4.41467 5.26827 5.26864 Alpha virt. eigenvalues -- 37.07366 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.52381 -1.14011 -0.62771 -0.62762 -0.42122 1 1 N 1S 0.55762 -0.10742 0.00000 -0.00001 0.03346 2 2S 0.46826 -0.17760 0.00000 -0.00001 0.05677 3 2PX 0.00188 0.03451 0.00000 0.00000 0.25246 4 2PY 0.00000 0.00000 0.17952 -0.10322 -0.00001 5 2PZ 0.00000 0.00000 0.10322 0.17952 0.00000 6 3S 0.00503 0.47173 0.00000 0.00002 -0.17046 7 3PX -0.00070 0.05491 0.00000 0.00000 0.37848 8 3PY 0.00000 0.00000 0.27978 -0.16086 -0.00001 9 3PZ 0.00000 0.00000 0.16086 0.27978 0.00001 10 4S -0.00075 0.32119 0.00000 0.00003 -0.22188 11 4PX 0.00004 0.01795 0.00000 0.00000 0.46420 12 4PY 0.00000 0.00000 0.17840 -0.10260 -0.00001 13 4PZ 0.00000 0.00000 0.10258 0.17844 0.00000 14 5D 0 -0.00005 0.00235 0.01433 -0.00825 -0.00775 15 5D+1 0.00000 0.00000 0.01356 0.02358 0.00000 16 5D-1 0.00000 0.00000 0.00952 0.01656 0.00000 17 5D+2 0.00009 -0.00408 0.00828 -0.00476 0.01342 18 5D-2 0.00000 0.00000 0.02358 -0.01356 0.00000 19 2 H 1S 0.00027 0.09162 -0.14661 0.08429 0.04277 20 2S 0.00018 0.09665 -0.21711 0.12481 0.03574 21 3S 0.00011 0.00202 -0.07694 0.04425 0.02625 22 4PX 0.00003 -0.00599 0.00981 -0.00564 0.01966 23 4PY 0.00009 0.02280 -0.01847 0.01061 0.00835 24 4PZ 0.00000 0.00000 0.00810 0.01410 0.00000 25 3 H 1S 0.00027 0.09162 0.14631 0.08481 0.04277 26 2S 0.00018 0.09665 0.21666 0.12559 0.03574 27 3S 0.00011 0.00202 0.07678 0.04453 0.02625 28 4PX 0.00003 -0.00599 -0.00979 -0.00567 0.01966 29 4PY -0.00004 -0.01140 -0.00216 -0.01753 -0.00417 30 4PZ -0.00008 -0.01975 -0.02004 -0.00221 -0.00723 31 4 H 1S 0.00027 0.09162 0.00030 -0.16912 0.04276 32 2S 0.00018 0.09664 0.00045 -0.25045 0.03572 33 3S 0.00011 0.00203 0.00016 -0.08879 0.02624 34 4PX 0.00003 -0.00599 -0.00002 0.01131 0.01966 35 4PY -0.00004 -0.01140 0.01406 0.01068 -0.00417 36 4PZ 0.00008 0.01975 0.00816 -0.01844 0.00723 6 7 8 9 10 V V V V V Eigenvalues -- 0.15809 0.23094 0.23095 0.52293 0.52300 1 1 N 1S -0.04174 0.00000 0.00000 -0.00001 0.00000 2 2S -0.06748 0.00000 -0.00001 -0.00001 0.00000 3 2PX 0.05073 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00001 -0.10973 -0.06374 -0.03627 0.06305 5 2PZ -0.00001 -0.06374 0.10974 0.06306 0.03626 6 3S 0.09683 0.00000 0.00001 0.00002 0.00000 7 3PX 0.08682 0.00000 0.00000 0.00001 0.00000 8 3PY 0.00001 -0.09412 -0.05468 -0.06582 0.11448 9 3PZ -0.00002 -0.05467 0.09414 0.11444 0.06584 10 4S 1.31355 0.00000 0.00014 0.00042 0.00000 11 4PX 0.22529 -0.00001 0.00001 0.00016 0.00001 12 4PY 0.00003 -0.60688 -0.35250 -0.70151 1.22025 13 4PZ -0.00006 -0.35250 0.60689 1.21967 0.70184 14 5D 0 0.00165 0.00371 0.00215 0.00213 -0.00370 15 5D+1 0.00000 -0.00260 0.00448 0.01083 0.00624 16 5D-1 0.00000 0.00248 -0.00428 -0.00428 -0.00245 17 5D+2 -0.00287 0.00214 0.00124 0.00123 -0.00213 18 5D-2 0.00000 -0.00448 -0.00260 -0.00623 0.01084 19 2 H 1S -0.02043 -0.01552 -0.00903 -0.03948 0.06860 20 2S 0.00940 0.14173 0.08232 -0.79093 1.37508 21 3S -0.70692 -1.66907 -0.96958 0.21448 -0.37252 22 4PX 0.00383 -0.00686 -0.00399 0.00571 -0.00991 23 4PY -0.00482 0.01418 0.00824 -0.02402 0.04178 24 4PZ 0.00000 -0.00021 0.00038 0.01411 0.00814 25 3 H 1S -0.02043 0.01557 -0.00895 -0.03971 -0.06847 26 2S 0.00940 -0.14216 0.08158 -0.79545 -1.37248 27 3S -0.70692 1.67410 -0.96086 0.21571 0.37182 28 4PX 0.00383 0.00688 -0.00395 0.00574 0.00989 29 4PY 0.00241 0.00693 -0.00441 -0.00012 0.02794 30 4PZ 0.00418 0.01242 -0.00688 0.02796 0.03202 31 4 H 1S -0.02043 -0.00005 0.01797 0.07916 -0.00013 32 2S 0.00943 0.00043 -0.16389 1.58573 -0.00261 33 3S -0.70698 -0.00503 1.93026 -0.43010 0.00071 34 4PX 0.00382 -0.00002 0.00794 -0.01143 0.00002 35 4PY 0.00241 -0.00039 0.00820 -0.02405 0.01413 36 4PZ -0.00418 -0.00018 -0.01420 0.04171 0.00807 11 12 13 14 15 V V V V V Eigenvalues -- 0.66687 0.82007 0.95957 0.95957 1.11428 1 1 N 1S -0.04743 0.00235 0.00000 0.00000 0.10291 2 2S -0.08658 0.00381 -0.00001 0.00000 0.21025 3 2PX 0.00834 -0.24001 -0.00001 0.00000 -0.03262 4 2PY 0.00002 -0.00001 0.12554 -0.22740 0.00001 5 2PZ -0.00003 0.00001 -0.22739 -0.12554 -0.00002 6 3S 0.18435 -0.07260 0.00012 0.00000 -1.64874 7 3PX 0.01539 -0.84246 -0.00007 -0.00001 0.19409 8 3PY 0.00004 -0.00001 0.39776 -0.72042 0.00004 9 3PZ -0.00006 0.00003 -0.72047 -0.39773 -0.00008 10 4S 2.26468 0.60688 -0.00054 0.00001 4.31942 11 4PX 1.09918 1.25849 -0.00009 0.00002 0.62114 12 4PY 0.00026 0.00005 -0.83134 1.50593 0.00009 13 4PZ -0.00047 -0.00011 1.50583 0.83140 -0.00017 14 5D 0 -0.00784 0.01556 -0.02348 0.04252 0.01299 15 5D+1 0.00000 -0.00001 0.03073 0.01698 0.00002 16 5D-1 0.00000 0.00000 0.04911 0.02711 0.00003 17 5D+2 0.01357 -0.02695 -0.01355 0.02455 -0.02253 18 5D-2 0.00000 0.00000 -0.01697 0.03075 -0.00001 19 2 H 1S -0.04050 0.01257 0.01185 -0.02146 0.01755 20 2S -1.60544 -0.06174 0.00587 -0.01021 -0.91202 21 3S 0.31572 -0.19140 -0.60849 1.10220 -0.44221 22 4PX 0.03419 -0.02073 0.03791 -0.06870 0.16175 23 4PY -0.04150 -0.08989 -0.07864 0.14255 -0.25445 24 4PZ 0.00003 -0.00001 -0.05300 -0.02922 0.00004 25 3 H 1S -0.04050 0.01257 0.01267 0.02099 0.01755 26 2S -1.60544 -0.06174 0.00626 0.00997 -0.91202 27 3S 0.31573 -0.19140 -0.65027 -1.07808 -0.44221 28 4PX 0.03419 -0.02073 0.04051 0.06720 0.16175 29 4PY 0.02073 0.04495 0.08691 0.04267 0.12718 30 4PZ 0.03596 0.07784 0.04686 0.13637 0.22037 31 4 H 1S -0.04050 0.01257 -0.02453 0.00047 0.01756 32 2S -1.60603 -0.06179 -0.01149 0.00022 -0.91227 33 3S 0.31585 -0.19146 1.25880 -0.02412 -0.44192 34 4PX 0.03416 -0.02071 -0.07848 0.00150 0.16162 35 4PY 0.02077 0.04495 -0.08241 -0.05085 0.12723 36 4PZ -0.03597 -0.07786 0.14041 -0.03296 -0.22037 16 17 18 19 20 V V V V V Eigenvalues -- 1.35941 1.35956 1.80524 1.83766 1.90788 1 1 N 1S 0.00000 0.00002 0.00000 0.03601 0.00000 2 2S 0.00000 0.00004 0.00000 0.08272 0.00000 3 2PX 0.00000 -0.00002 0.00000 0.07300 0.00000 4 2PY -0.01731 -0.00999 0.00000 -0.00001 -0.00128 5 2PZ -0.00999 0.01731 0.00000 0.00001 -0.00074 6 3S 0.00000 -0.00031 0.00000 -0.77530 0.00000 7 3PX 0.00000 -0.00004 0.00000 0.08522 0.00000 8 3PY -0.07506 -0.04327 0.00017 0.00001 0.01730 9 3PZ -0.04332 0.07498 0.00010 -0.00001 0.01002 10 4S 0.00000 0.00059 0.00000 2.24592 0.00000 11 4PX 0.00000 0.00001 0.00000 1.08077 -0.00001 12 4PY -0.30509 -0.17603 -0.00075 -0.00003 -0.97389 13 4PZ -0.17608 0.30500 -0.00043 0.00004 -0.56372 14 5D 0 -0.11636 -0.06718 -0.00010 0.16645 -0.17204 15 5D+1 0.08031 -0.13925 -0.00003 0.00000 -0.05732 16 5D-1 -0.07755 0.13434 -0.00006 0.00007 -0.11499 17 5D+2 -0.06718 -0.03870 -0.00006 -0.28837 -0.09933 18 5D-2 0.13916 0.08037 -0.00006 0.00001 -0.09903 19 2 H 1S 0.03464 0.01996 0.00012 0.05433 0.27414 20 2S -0.27748 -0.16015 -0.00059 -0.92735 -0.98629 21 3S 0.01800 0.01032 0.00002 -0.01612 0.12705 22 4PX -0.39437 -0.22757 0.00035 -0.53888 0.44808 23 4PY -0.17931 -0.10331 0.00027 -0.14869 0.27171 24 4PZ 0.24971 -0.43255 0.62184 -0.00017 0.29386 25 3 H 1S -0.03464 0.01997 -0.00012 0.05433 -0.27449 26 2S 0.27743 -0.16024 0.00058 -0.92735 0.98756 27 3S -0.01800 0.01032 -0.00002 -0.01612 -0.12721 28 4PX 0.39430 -0.22769 -0.00035 -0.53888 -0.44865 29 4PY 0.12674 0.42622 0.53866 0.07450 0.38955 30 4PZ -0.28019 -0.12671 -0.31069 0.12869 0.08925 31 4 H 1S -0.00001 -0.04001 0.00000 0.05425 0.00035 32 2S 0.00005 0.32014 0.00000 -0.92710 -0.00127 33 3S 0.00000 -0.02083 0.00000 -0.01613 0.00016 34 4PX 0.00008 0.45563 -0.00001 -0.53875 0.00058 35 4PY 0.43255 -0.10359 -0.53799 0.07437 0.50916 36 4PZ 0.24977 0.17924 -0.31061 -0.12880 0.29437 21 22 23 24 25 V V V V V Eigenvalues -- 1.90797 2.19511 2.19523 2.44896 2.66798 1 1 N 1S 0.00000 -0.00001 0.00000 -0.02066 0.00000 2 2S -0.00001 -0.00002 0.00000 -0.02463 0.00000 3 2PX -0.00001 -0.00001 0.00000 0.16775 0.00000 4 2PY -0.00074 0.07649 -0.13303 0.00002 -0.01229 5 2PZ 0.00128 -0.13299 -0.07651 -0.00004 -0.00708 6 3S 0.00010 0.00013 0.00000 -0.03595 0.00000 7 3PX -0.00005 0.00009 0.00000 -0.03131 0.00001 8 3PY 0.00998 0.16338 -0.28387 0.00015 1.17458 9 3PZ -0.01725 -0.28407 -0.16326 -0.00025 0.67611 10 4S -0.00039 0.00044 -0.00001 -0.80047 0.00000 11 4PX -0.00018 0.00012 0.00000 -0.11671 0.00001 12 4PY -0.56348 0.05174 -0.08959 -0.00002 0.51378 13 4PZ 0.97346 -0.08996 -0.05153 0.00004 0.29574 14 5D 0 -0.09965 -0.13372 0.23259 -0.21376 0.28332 15 5D+1 0.09902 0.33015 0.18996 0.00010 0.12076 16 5D-1 0.19876 0.26845 0.15446 -0.00019 0.18831 17 5D+2 -0.05750 -0.07719 0.13429 0.37046 0.16358 18 5D-2 -0.05731 -0.18988 0.33027 -0.00007 0.20978 19 2 H 1S 0.15879 0.30077 -0.52294 -0.76536 -0.68022 20 2S -0.57071 -0.36326 0.63152 1.20475 2.12766 21 3S 0.07369 0.26412 -0.45917 -0.28648 -0.44022 22 4PX 0.25935 -0.22574 0.39246 -0.22227 -0.49216 23 4PY 0.15741 0.10463 -0.18200 -0.07490 1.13181 24 4PZ -0.50857 0.31179 0.17918 -0.00006 -0.01539 25 3 H 1S 0.15817 0.30250 0.52194 -0.76535 0.67920 26 2S -0.56851 -0.36534 -0.63031 1.20474 -2.12447 27 3S 0.07341 0.26564 0.45829 -0.28648 0.43957 28 4PX 0.25835 -0.22704 -0.39171 -0.22227 0.49144 29 4PY 0.36259 -0.32211 0.06525 0.03751 0.55166 30 4PZ -0.39041 0.06447 -0.24742 0.06484 0.98643 31 4 H 1S -0.31698 -0.60288 0.00100 -0.76530 0.00102 32 2S 1.13978 0.72748 -0.00120 1.20426 -0.00319 33 3S -0.14711 -0.52962 0.00088 -0.28643 0.00066 34 4PX -0.51747 0.45293 -0.00074 -0.22193 0.00074 35 4PY 0.15754 0.10565 0.31111 0.03768 -0.02587 36 4PZ -0.27154 -0.18181 0.18002 -0.06526 -0.01690 26 27 28 29 30 V V V V V Eigenvalues -- 2.66816 2.84785 3.01256 3.01262 3.16762 1 1 N 1S 0.00001 -0.03689 -0.00007 0.00000 -0.07486 2 2S 0.00004 -0.10461 -0.00019 0.00000 -0.17429 3 2PX 0.00000 0.09065 0.00015 0.00000 0.24460 4 2PY 0.00708 -0.00001 -0.04189 0.07223 0.00012 5 2PZ -0.01231 0.00001 0.07229 0.04185 -0.00021 6 3S -0.00020 0.75039 0.00131 0.00000 1.05991 7 3PX -0.00021 0.48312 0.00072 0.00000 0.47326 8 3PY -0.67584 -0.00028 -0.05473 0.09414 0.00003 9 3PZ 1.17410 0.00047 0.09446 0.05455 -0.00006 10 4S -0.00131 2.63524 0.00378 0.00000 3.03993 11 4PX -0.00048 1.09737 0.00122 0.00000 0.71001 12 4PY -0.29547 0.00006 -0.28173 0.48602 0.00039 13 4PZ 0.51331 -0.00012 0.48621 0.28163 -0.00069 14 5D 0 -0.16314 -0.26712 0.30237 -0.52201 0.47281 15 5D+1 0.20956 -0.00057 0.79436 0.46017 -0.00071 16 5D-1 0.32738 0.00074 -0.60237 -0.34928 0.00029 17 5D+2 -0.09434 0.46181 0.17434 -0.30136 -0.81926 18 5D-2 -0.12062 0.00032 -0.46030 0.79417 0.00043 19 2 H 1S 0.39131 0.47824 -0.00934 0.01704 -0.14452 20 2S -1.22363 -1.79696 -0.18992 0.32312 -1.42824 21 3S 0.25343 0.10783 -0.05501 0.09512 -0.09335 22 4PX 0.28320 -0.19360 -0.13100 0.22642 0.44004 23 4PY -0.65107 -0.80014 -0.14450 0.24721 -0.88267 24 4PZ -0.02672 0.00014 -0.51436 -0.29803 0.00011 25 3 H 1S 0.39308 0.47824 -0.00929 -0.01707 -0.14452 26 2S -1.22915 -1.79696 -0.18891 -0.32370 -1.42824 27 3S 0.25457 0.10783 -0.05471 -0.09529 -0.09335 28 4PX 0.28448 -0.19358 -0.13028 -0.22683 0.44005 29 4PY 0.35011 0.39995 0.51812 -0.13286 0.44124 30 4PZ 0.55304 0.69301 -0.13318 0.36269 0.76447 31 4 H 1S -0.78554 0.47787 0.02005 0.00003 -0.14483 32 2S 2.45578 -1.79556 0.37164 0.00059 -1.42854 33 3S -0.50830 0.10752 0.10997 0.00017 -0.09371 34 4PX -0.56764 -0.19434 0.26167 0.00041 0.43991 35 4PY -0.65306 0.39965 -0.14167 -0.51496 0.44152 36 4PZ 1.13106 -0.69222 0.24725 -0.29679 -0.76475 31 32 33 34 35 V V V V V Eigenvalues -- 3.47570 3.47578 4.41467 5.26827 5.26864 1 1 N 1S 0.00000 -0.00003 -0.03502 0.00000 0.00000 2 2S 0.00000 -0.00006 -0.07229 -0.00001 0.00000 3 2PX 0.00001 0.00012 -1.28682 0.00006 -0.00001 4 2PY 0.53175 -0.31079 0.00002 0.62807 -1.09428 5 2PZ 0.31080 0.53173 -0.00001 -1.09424 -0.62809 6 3S 0.00000 0.00039 0.43451 0.00014 0.00000 7 3PX 0.00000 0.00008 1.77981 -0.00005 0.00003 8 3PY 0.03418 -0.01991 -0.00006 -1.29794 2.26173 9 3PZ 0.01998 0.03406 0.00007 2.26131 1.29818 10 4S 0.00000 0.00061 1.48517 -0.00018 0.00000 11 4PX 0.00001 0.00007 -0.05133 -0.00004 0.00000 12 4PY 0.67415 -0.39395 0.00004 0.03345 -0.05819 13 4PZ 0.39403 0.67402 -0.00007 -0.05828 -0.03340 14 5D 0 0.71555 -0.41822 0.07755 -0.32776 0.57086 15 5D+1 0.32886 0.56237 -0.00001 0.59527 0.34178 16 5D-1 0.48293 0.82655 0.00016 0.65935 0.37835 17 5D+2 0.41314 -0.24184 -0.13450 -0.18922 0.32960 18 5D-2 0.56263 -0.32869 0.00001 -0.34166 0.59544 19 2 H 1S 0.57769 -0.33779 -0.13420 -0.33323 0.58076 20 2S 0.29198 -0.17085 -0.69403 -0.47719 0.83151 21 3S 0.38554 -0.22538 -0.01316 0.11591 -0.20188 22 4PX -0.22222 0.13014 -0.00118 0.22220 -0.38715 23 4PY 0.59712 -0.34924 -0.47078 -0.51217 0.89253 24 4PZ 0.05299 0.09039 -0.00008 -0.13158 -0.07528 25 3 H 1S -0.58125 -0.33161 -0.13420 -0.33616 -0.57907 26 2S -0.29378 -0.16773 -0.69403 -0.48139 -0.82908 27 3S -0.38792 -0.22125 -0.01316 0.11693 0.20129 28 4PX 0.22360 0.12777 -0.00117 0.22417 0.38603 29 4PY 0.34545 0.09266 0.23546 0.37196 0.37919 30 4PZ 0.49430 0.34239 0.40767 0.38187 0.80866 31 4 H 1S 0.00357 0.66883 -0.13412 0.66936 -0.00170 32 2S 0.00180 0.33805 -0.69387 0.95871 -0.00243 33 3S 0.00238 0.44645 -0.01318 -0.23281 0.00059 34 4PX -0.00137 -0.25737 -0.00121 -0.44637 0.00113 35 4PY 0.08877 -0.34620 0.23530 -0.51483 -0.12999 36 4PZ 0.05551 0.59852 -0.40756 0.89095 -0.07806 36 V Eigenvalues -- 37.07366 1 1 N 1S -2.15016 2 2S 2.28639 3 2PX 0.02937 4 2PY 0.00000 5 2PZ 0.00000 6 3S -0.45240 7 3PX -0.13807 8 3PY 0.00001 9 3PZ -0.00001 10 4S -0.11933 11 4PX -0.05974 12 4PY 0.00000 13 4PZ 0.00001 14 5D 0 -0.02520 15 5D+1 0.00000 16 5D-1 -0.00003 17 5D+2 0.04368 18 5D-2 0.00000 19 2 H 1S 0.00723 20 2S 0.19213 21 3S -0.03281 22 4PX -0.03864 23 4PY 0.13065 24 4PZ 0.00002 25 3 H 1S 0.00722 26 2S 0.19213 27 3S -0.03281 28 4PX -0.03865 29 4PY -0.06534 30 4PZ -0.11313 31 4 H 1S 0.00721 32 2S 0.19207 33 3S -0.03279 34 4PX -0.03863 35 4PY -0.06530 36 4PZ 0.11310 Density Matrix: 1 2 3 4 5 1 1 N 1S 0.64719 2 2S 0.56417 0.50806 3 2PX 0.01158 0.01817 0.12986 4 2PY 0.00000 0.00000 0.00000 0.08577 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.08577 6 3S -0.10714 -0.18220 -0.05349 0.00000 0.00001 7 3PX 0.01276 0.02282 0.19489 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13366 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13366 10 4S -0.08469 -0.13998 -0.08986 0.00000 0.00001 11 4PX 0.02725 0.04637 0.23562 0.00000 0.00001 12 4PY 0.00000 0.00000 0.00000 0.08524 -0.00001 13 4PZ 0.00000 0.00000 0.00000 -0.00001 0.08524 14 5D 0 -0.00108 -0.00176 -0.00375 0.00685 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.01126 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00791 17 5D+2 0.00187 0.00305 0.00649 0.00395 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.01127 0.00000 19 2 H 1S -0.01652 -0.02744 0.02792 -0.07004 0.00000 20 2S -0.01817 -0.03011 0.02472 -0.10372 -0.00001 21 3S 0.00144 0.00236 0.01339 -0.03676 0.00001 22 4PX 0.00264 0.00439 0.00951 0.00469 0.00000 23 4PY -0.00424 -0.00707 0.00579 -0.00882 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00674 25 3 H 1S -0.01652 -0.02744 0.02792 0.03502 0.06066 26 2S -0.01817 -0.03011 0.02472 0.05186 0.08982 27 3S 0.00144 0.00236 0.01339 0.01837 0.03184 28 4PX 0.00264 0.00439 0.00951 -0.00234 -0.00406 29 4PY 0.00212 0.00354 -0.00290 0.00284 -0.00674 30 4PZ 0.00367 0.00612 -0.00501 -0.00674 -0.00493 31 4 H 1S -0.01652 -0.02743 0.02792 0.03502 -0.06066 32 2S -0.01817 -0.03010 0.02471 0.05186 -0.08983 33 3S 0.00144 0.00236 0.01339 0.01839 -0.03185 34 4PX 0.00264 0.00439 0.00951 -0.00234 0.00406 35 4PY 0.00212 0.00353 -0.00289 0.00284 0.00674 36 4PZ -0.00367 -0.00612 0.00501 0.00674 -0.00494 6 7 8 9 10 6 3S 0.50321 7 3PX -0.07723 0.29253 8 3PY 0.00000 0.00000 0.20830 9 3PZ 0.00001 0.00001 0.00000 0.20831 10 4S 0.37866 -0.13268 -0.00001 0.00001 0.30479 11 4PX -0.14132 0.35335 -0.00001 0.00001 -0.19447 12 4PY 0.00000 0.00000 0.13284 -0.00001 0.00000 13 4PZ 0.00001 0.00000 -0.00001 0.13285 0.00001 14 5D 0 0.00486 -0.00561 0.01067 0.00000 0.00495 15 5D+1 0.00000 0.00000 0.00000 0.01756 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.01233 0.00000 17 5D+2 -0.00842 0.00971 0.00616 0.00000 -0.00857 18 5D-2 0.00000 0.00000 0.01756 0.00000 0.00000 19 2 H 1S 0.07187 0.04244 -0.10916 -0.00001 0.03988 20 2S 0.07901 0.03766 -0.16164 -0.00001 0.04623 21 3S -0.00704 0.02009 -0.05729 0.00001 -0.01035 22 4PX -0.01235 0.01422 0.00730 0.00000 -0.01257 23 4PY 0.01867 0.00882 -0.01375 0.00000 0.01094 24 4PZ 0.00000 0.00000 0.00000 0.01050 0.00000 25 3 H 1S 0.07187 0.04244 0.05458 0.09453 0.03988 26 2S 0.07901 0.03767 0.08083 0.13998 0.04623 27 3S -0.00704 0.02009 0.02863 0.04962 -0.01035 28 4PX -0.01235 0.01422 -0.00365 -0.00632 -0.01257 29 4PY -0.00934 -0.00441 0.00443 -0.01050 -0.00547 30 4PZ -0.01617 -0.00764 -0.01050 -0.00769 -0.00948 31 4 H 1S 0.07185 0.04243 0.05458 -0.09453 0.03986 32 2S 0.07899 0.03766 0.08083 -0.14000 0.04621 33 3S -0.00704 0.02009 0.02865 -0.04963 -0.01035 34 4PX -0.01235 0.01422 -0.00365 0.00632 -0.01257 35 4PY -0.00933 -0.00441 0.00443 0.01050 -0.00547 36 4PZ 0.01617 0.00764 0.01050 -0.00769 0.00948 11 12 13 14 15 11 4PX 0.43161 12 4PY -0.00001 0.08471 13 4PZ 0.00000 -0.00002 0.08473 14 5D 0 -0.00711 0.00681 0.00000 0.00068 15 5D+1 0.00000 0.00000 0.01120 0.00000 0.00148 16 5D-1 0.00000 0.00000 0.00786 0.00000 0.00104 17 5D+2 0.01231 0.00393 0.00000 0.00009 0.00000 18 5D-2 0.00000 0.01120 0.00000 0.00090 0.00000 19 2 H 1S 0.04300 -0.06961 0.00000 -0.00583 0.00000 20 2S 0.03665 -0.10308 0.00000 -0.00838 0.00000 21 3S 0.02444 -0.03653 0.00001 -0.00333 0.00000 22 4PX 0.01804 0.00466 0.00000 0.00004 0.00000 23 4PY 0.00857 -0.00877 0.00000 -0.00073 0.00000 24 4PZ 0.00000 0.00000 0.00669 0.00000 0.00088 25 3 H 1S 0.04300 0.03480 0.06028 0.00256 0.00797 26 2S 0.03665 0.05154 0.08927 0.00404 0.01180 27 3S 0.02444 0.01826 0.03164 0.00107 0.00418 28 4PX 0.01804 -0.00233 -0.00403 -0.00052 -0.00053 29 4PY -0.00429 0.00283 -0.00670 0.00024 -0.00088 30 4PZ -0.00742 -0.00670 -0.00490 -0.00052 -0.00065 31 4 H 1S 0.04299 0.03481 -0.06029 0.00257 -0.00797 32 2S 0.03663 0.05155 -0.08929 0.00404 -0.01180 33 3S 0.02444 0.01828 -0.03165 0.00107 -0.00418 34 4PX 0.01804 -0.00233 0.00403 -0.00052 0.00053 35 4PY -0.00428 0.00283 0.00670 0.00024 0.00088 36 4PZ 0.00742 0.00670 -0.00491 0.00052 -0.00065 16 17 18 19 20 16 5D-1 0.00073 17 5D+2 0.00000 0.00058 18 5D-2 0.00000 0.00052 0.00148 19 2 H 1S 0.00000 -0.00283 -0.00920 0.07765 20 2S 0.00000 -0.00461 -0.01362 0.10547 0.14666 21 3S 0.00000 -0.00101 -0.00483 0.03264 0.04672 22 4PX 0.00000 0.00079 0.00062 -0.00324 -0.00542 23 4PY 0.00000 -0.00037 -0.00116 0.01210 0.01567 24 4PZ 0.00062 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00559 0.00202 0.00460 -0.00816 -0.02159 26 2S 0.00828 0.00256 0.00681 -0.02159 -0.04149 27 3S 0.00294 0.00153 0.00241 -0.01239 -0.01996 28 4PX -0.00037 0.00047 -0.00031 0.00250 0.00308 29 4PY -0.00062 0.00011 0.00037 -0.00477 -0.00594 30 4PZ -0.00045 -0.00034 -0.00089 0.00127 0.00382 31 4 H 1S -0.00559 0.00202 0.00460 -0.00815 -0.02158 32 2S -0.00829 0.00256 0.00681 -0.02159 -0.04148 33 3S -0.00294 0.00154 0.00241 -0.01240 -0.01996 34 4PX 0.00037 0.00047 -0.00031 0.00250 0.00308 35 4PY 0.00062 0.00011 0.00037 -0.00477 -0.00594 36 4PZ -0.00046 0.00034 0.00088 -0.00126 -0.00381 21 22 23 24 25 21 3S 0.01714 22 4PX -0.00100 0.00110 23 4PY 0.00431 -0.00043 0.00209 24 4PZ 0.00000 0.00000 0.00000 0.00053 25 3 H 1S -0.01239 0.00250 0.00129 0.00476 0.07765 26 2S -0.01996 0.00308 -0.00033 0.00705 0.10547 27 3S -0.00649 0.00201 -0.00136 0.00250 0.03264 28 4PX 0.00201 0.00072 0.00030 -0.00032 -0.00324 29 4PY -0.00148 0.00013 -0.00088 -0.00053 -0.00605 30 4PZ 0.00243 -0.00042 -0.00033 -0.00039 -0.01048 31 4 H 1S -0.01240 0.00250 0.00129 -0.00476 -0.00815 32 2S -0.01997 0.00308 -0.00033 -0.00706 -0.02159 33 3S -0.00650 0.00201 -0.00136 -0.00250 -0.01240 34 4PX 0.00201 0.00072 0.00030 0.00032 0.00250 35 4PY -0.00148 0.00013 -0.00088 0.00053 0.00348 36 4PZ -0.00243 0.00042 0.00033 -0.00039 0.00350 26 27 28 29 30 26 2S 0.14666 27 3S 0.04672 0.01714 28 4PX -0.00542 -0.00100 0.00110 29 4PY -0.00784 -0.00216 0.00021 0.00092 30 4PZ -0.01357 -0.00373 0.00037 0.00067 0.00170 31 4 H 1S -0.02158 -0.01240 0.00250 0.00348 -0.00350 32 2S -0.04148 -0.01997 0.00308 0.00627 -0.00324 33 3S -0.01996 -0.00650 0.00201 0.00285 -0.00007 34 4PX 0.00308 0.00201 0.00072 -0.00042 -0.00010 35 4PY 0.00627 0.00285 -0.00042 -0.00014 -0.00010 36 4PZ 0.00324 0.00007 0.00010 0.00010 -0.00113 31 32 33 34 35 31 4 H 1S 0.07764 32 2S 0.10548 0.14669 33 3S 0.03265 0.04674 0.01715 34 4PX -0.00324 -0.00542 -0.00100 0.00110 35 4PY -0.00605 -0.00784 -0.00216 0.00021 0.00092 36 4PZ 0.01048 0.01358 0.00374 -0.00037 -0.00067 36 36 4PZ 0.00170 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 0.64719 2 2S 0.50340 0.50806 3 2PX 0.00000 0.00000 0.12986 4 2PY 0.00000 0.00000 0.00000 0.08577 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.08577 6 3S -0.03688 -0.07486 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12083 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08287 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08287 10 4S -0.01342 -0.02518 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.04942 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.01788 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01788 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00024 -0.00036 0.00097 0.00618 0.00000 20 2S -0.00134 -0.00249 0.00120 0.01277 0.00000 21 3S 0.00010 0.00018 0.00021 0.00147 0.00000 22 4PX -0.00010 -0.00018 0.00039 0.00056 0.00000 23 4PY -0.00040 -0.00075 0.00069 0.00192 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00059 25 3 H 1S -0.00024 -0.00036 0.00097 0.00155 0.00463 26 2S -0.00134 -0.00249 0.00120 0.00319 0.00957 27 3S 0.00010 0.00018 0.00021 0.00037 0.00110 28 4PX -0.00010 -0.00018 0.00039 0.00014 0.00042 29 4PY -0.00010 -0.00019 0.00017 0.00003 0.00089 30 4PZ -0.00030 -0.00056 0.00052 0.00089 0.00070 31 4 H 1S -0.00024 -0.00036 0.00097 0.00154 0.00463 32 2S -0.00134 -0.00249 0.00120 0.00319 0.00958 33 3S 0.00010 0.00018 0.00021 0.00037 0.00110 34 4PX -0.00010 -0.00018 0.00039 0.00014 0.00042 35 4PY -0.00010 -0.00019 0.00017 0.00003 0.00089 36 4PZ -0.00030 -0.00056 0.00052 0.00089 0.00070 6 7 8 9 10 6 3S 0.50321 7 3PX 0.00000 0.29253 8 3PY 0.00000 0.00000 0.20830 9 3PZ 0.00000 0.00000 0.00000 0.20831 10 4S 0.29038 0.00000 0.00000 0.00000 0.30479 11 4PX 0.00000 0.22702 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.08534 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.08535 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.01334 0.00581 0.03804 0.00000 0.01194 20 2S 0.03244 0.00571 0.06235 0.00000 0.02838 21 3S -0.00283 0.00121 0.00875 0.00000 -0.00747 22 4PX 0.00196 0.00260 0.00176 0.00000 0.00133 23 4PY 0.00754 0.00213 0.00464 0.00000 0.00295 24 4PZ 0.00000 0.00000 0.00000 0.00291 0.00000 25 3 H 1S 0.01334 0.00581 0.00951 0.02853 0.01194 26 2S 0.03244 0.00571 0.01559 0.04675 0.02838 27 3S -0.00283 0.00121 0.00219 0.00657 -0.00747 28 4PX 0.00196 0.00260 0.00044 0.00132 0.00133 29 4PY 0.00189 0.00053 0.00055 0.00280 0.00074 30 4PZ 0.00565 0.00160 0.00280 0.00141 0.00221 31 4 H 1S 0.01333 0.00581 0.00951 0.02853 0.01194 32 2S 0.03243 0.00571 0.01559 0.04676 0.02837 33 3S -0.00283 0.00121 0.00219 0.00657 -0.00747 34 4PX 0.00196 0.00260 0.00044 0.00132 0.00133 35 4PY 0.00188 0.00053 0.00055 0.00280 0.00074 36 4PZ 0.00565 0.00160 0.00280 0.00141 0.00221 11 12 13 14 15 11 4PX 0.43161 12 4PY 0.00000 0.08471 13 4PZ 0.00000 0.00000 0.08473 14 5D 0 0.00000 0.00000 0.00000 0.00068 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00148 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00687 0.02831 0.00000 0.00105 0.00000 20 2S 0.00863 0.06177 0.00000 0.00077 0.00000 21 3S 0.00370 0.01408 0.00000 0.00004 0.00000 22 4PX 0.00523 0.00061 0.00000 0.00000 0.00000 23 4PY 0.00113 -0.00005 0.00000 0.00007 0.00000 24 4PZ 0.00000 0.00000 0.00229 0.00000 0.00012 25 3 H 1S 0.00687 0.00708 0.02123 0.00044 0.00147 26 2S 0.00863 0.01544 0.04632 0.00035 0.00110 27 3S 0.00370 0.00352 0.01056 0.00001 0.00006 28 4PX 0.00523 0.00015 0.00046 0.00010 -0.00010 29 4PY 0.00028 0.00073 0.00097 -0.00006 0.00013 30 4PZ 0.00085 0.00097 -0.00044 -0.00005 0.00008 31 4 H 1S 0.00687 0.00708 0.02124 0.00044 0.00147 32 2S 0.00862 0.01545 0.04634 0.00035 0.00110 33 3S 0.00370 0.00352 0.01057 0.00001 0.00006 34 4PX 0.00523 0.00015 0.00046 0.00010 -0.00010 35 4PY 0.00028 0.00073 0.00097 -0.00006 0.00013 36 4PZ 0.00085 0.00097 -0.00044 -0.00005 0.00008 16 17 18 19 20 16 5D-1 0.00073 17 5D+2 0.00000 0.00058 18 5D-2 0.00000 0.00000 0.00148 19 2 H 1S 0.00000 0.00065 0.00196 0.07765 20 2S 0.00000 0.00053 0.00147 0.07450 0.14666 21 3S 0.00000 0.00002 0.00007 0.01219 0.03686 22 4PX 0.00000 0.00022 -0.00013 0.00000 0.00000 23 4PY 0.00000 0.00001 0.00024 0.00000 0.00000 24 4PZ -0.00021 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00131 -0.00005 0.00049 -0.00003 -0.00138 26 2S 0.00098 -0.00003 0.00037 -0.00138 -0.00912 27 3S 0.00005 0.00000 0.00002 -0.00192 -0.00762 28 4PX 0.00006 0.00007 -0.00003 0.00000 0.00000 29 4PY -0.00007 -0.00002 0.00002 0.00016 0.00088 30 4PZ 0.00007 -0.00001 0.00013 -0.00002 -0.00033 31 4 H 1S 0.00131 -0.00005 0.00049 -0.00003 -0.00138 32 2S 0.00098 -0.00003 0.00037 -0.00138 -0.00912 33 3S 0.00005 0.00000 0.00002 -0.00192 -0.00762 34 4PX 0.00006 0.00007 -0.00003 0.00000 0.00000 35 4PY -0.00007 -0.00002 0.00002 0.00016 0.00088 36 4PZ 0.00007 -0.00001 0.00013 -0.00002 -0.00033 21 22 23 24 25 21 3S 0.01714 22 4PX 0.00000 0.00110 23 4PY 0.00000 0.00000 0.00209 24 4PZ 0.00000 0.00000 0.00000 0.00053 25 3 H 1S -0.00192 0.00000 0.00004 0.00009 0.07765 26 2S -0.00762 0.00000 -0.00005 0.00060 0.07450 27 3S -0.00402 0.00000 -0.00017 0.00018 0.01219 28 4PX 0.00000 0.00002 0.00000 0.00000 0.00000 29 4PY 0.00019 0.00000 0.00011 0.00005 0.00000 30 4PZ -0.00018 0.00000 0.00003 0.00001 0.00000 31 4 H 1S -0.00192 0.00000 0.00004 0.00009 -0.00003 32 2S -0.00762 0.00000 -0.00005 0.00060 -0.00138 33 3S -0.00403 0.00000 -0.00017 0.00018 -0.00192 34 4PX 0.00000 0.00002 0.00000 0.00000 0.00000 35 4PY 0.00019 0.00000 0.00011 0.00005 0.00000 36 4PZ -0.00018 0.00000 0.00003 0.00001 0.00014 26 27 28 29 30 26 2S 0.14666 27 3S 0.03686 0.01714 28 4PX 0.00000 0.00000 0.00110 29 4PY 0.00000 0.00000 0.00000 0.00092 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00170 31 4 H 1S -0.00138 -0.00192 0.00000 0.00000 0.00014 32 2S -0.00912 -0.00762 0.00000 0.00000 0.00055 33 3S -0.00762 -0.00403 0.00000 0.00000 0.00001 34 4PX 0.00000 0.00000 0.00002 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00055 0.00001 0.00000 0.00000 0.00021 31 32 33 34 35 31 4 H 1S 0.07764 32 2S 0.07451 0.14669 33 3S 0.01220 0.03688 0.01715 34 4PX 0.00000 0.00000 0.00000 0.00110 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00092 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 36 4PZ 0.00170 Gross orbital populations: 1 1 1 N 1S 1.09436 2 2S 0.90062 3 2PX 0.31048 4 2PY 0.22175 5 2PZ 0.22175 6 3S 0.83916 7 3PX 0.69274 8 3PY 0.55422 9 3PZ 0.55422 10 4S 0.66796 11 4PX 0.78473 12 4PY 0.34845 13 4PZ 0.34849 14 5D 0 0.00419 15 5D+1 0.00708 16 5D-1 0.00533 17 5D+2 0.00191 18 5D-2 0.00708 19 2 H 1S 0.27249 20 2S 0.43505 21 3S 0.05863 22 4PX 0.01540 23 4PY 0.02216 24 4PZ 0.00809 25 3 H 1S 0.27249 26 2S 0.43505 27 3S 0.05863 28 4PX 0.01540 29 4PY 0.01161 30 4PZ 0.01864 31 4 H 1S 0.27247 32 2S 0.43508 33 3S 0.05866 34 4PX 0.01540 35 4PY 0.01161 36 4PZ 0.01864 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.405573 0.386317 0.386317 0.386298 2 H 0.386317 0.492284 -0.033382 -0.033401 3 H 0.386317 -0.033382 0.492284 -0.033401 4 H 0.386298 -0.033401 -0.033401 0.492362 Mulliken atomic charges: 1 1 N -0.564506 2 H 0.188182 3 H 0.188182 4 H 0.188142 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): = 203.2445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7261 Y= 0.0001 Z= -0.0002 Tot= 1.7261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4719 YY= -6.0453 ZZ= -6.0460 XY= -2.1437 XZ= 1.4097 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6175 YY= 2.8091 ZZ= 2.8084 XY= -2.1437 XZ= 1.4097 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.3892 YYY= 21.6615 ZZZ= -14.8100 XYY= 13.3419 XXY= 17.9729 XXZ= -11.8171 XZZ= 11.8315 YZZ= 8.3709 YYZ= -4.9378 XYZ= -1.7514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.6260 YYYY= -60.9134 ZZZZ= -33.4362 XXXY= -72.5146 XXXZ= 47.6777 YYYX= -42.0305 YYYZ= 17.6905 ZZZX= 27.1030 ZZZY= 20.5041 XXYY= -44.3079 XXZZ= -31.6377 YYZZ= -18.5807 XXYZ= 14.6769 YYXZ= 10.8963 ZZXY= -15.7601 N-N= 1.208779860576D+01 E-N=-1.561626297577D+02 KE= 5.624718253015D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.523809 22.122229 2 O -1.140113 1.789042 3 O -0.627705 1.308653 4 O -0.627624 1.308626 5 O -0.421220 1.595041 6 V 0.158089 0.523727 7 V 0.230944 0.532029 8 V 0.230951 0.532091 9 V 0.522932 0.966921 10 V 0.523004 0.966908 11 V 0.666871 1.366938 12 V 0.820073 2.003065 13 V 0.959567 2.249821 14 V 0.959572 2.249856 15 V 1.114276 2.738547 16 V 1.359409 1.886037 17 V 1.359555 1.886180 18 V 1.805243 2.198587 19 V 1.837661 2.525873 20 V 1.907884 2.411841 21 V 1.907966 2.412067 22 V 2.195107 3.237955 23 V 2.195231 3.238372 24 V 2.448957 3.844689 25 V 2.667977 3.319859 26 V 2.668156 3.320207 27 V 2.847850 3.851903 28 V 3.012561 3.888079 29 V 3.012625 3.888148 30 V 3.167620 4.828050 31 V 3.475703 5.782949 32 V 3.475782 5.782840 33 V 4.414672 8.958098 34 V 5.268272 9.234771 35 V 5.268636 9.235228 36 V 37.073655 89.125592 Total kinetic energy from orbitals= 5.624718253015D+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_MO Storage needed: 4116 in NPA, 5326 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99970 -15.32768 2 N 1 S Val( 2S) 1.47583 -0.73335 3 N 1 S Ryd( 3S) 0.00054 1.14732 4 N 1 S Ryd( 4S) 0.00000 36.72010 5 N 1 px Val( 2p) 1.84670 -0.34418 6 N 1 px Ryd( 3p) 0.00446 0.84050 7 N 1 px Ryd( 4p) 0.00006 4.29932 8 N 1 py Val( 2p) 1.32738 -0.19189 9 N 1 py Ryd( 3p) 0.00143 0.82164 10 N 1 py Ryd( 4p) 0.00000 4.74824 11 N 1 pz Val( 2p) 1.32738 -0.19190 12 N 1 pz Ryd( 3p) 0.00143 0.82164 13 N 1 pz Ryd( 4p) 0.00000 4.74810 14 N 1 dxy Ryd( 3d) 0.00195 2.93408 15 N 1 dxz Ryd( 3d) 0.00195 2.93396 16 N 1 dyz Ryd( 3d) 0.00069 3.09669 17 N 1 dx2y2 Ryd( 3d) 0.00086 2.79848 18 N 1 dz2 Ryd( 3d) 0.00075 2.99715 19 H 2 S Val( 1S) 0.66685 0.19517 20 H 2 S Ryd( 2S) 0.00096 0.65559 21 H 2 S Ryd( 3S) 0.00011 2.19894 22 H 2 px Ryd( 2p) 0.00076 1.97749 23 H 2 py Ryd( 2p) 0.00073 2.79301 24 H 2 pz Ryd( 2p) 0.00023 1.87925 25 H 3 S Val( 1S) 0.66685 0.19517 26 H 3 S Ryd( 2S) 0.00096 0.65559 27 H 3 S Ryd( 3S) 0.00011 2.19894 28 H 3 px Ryd( 2p) 0.00076 1.97750 29 H 3 py Ryd( 2p) 0.00035 2.10785 30 H 3 pz Ryd( 2p) 0.00060 2.56440 31 H 4 S Val( 1S) 0.66687 0.19510 32 H 4 S Ryd( 2S) 0.00096 0.65550 33 H 4 S Ryd( 3S) 0.00011 2.19913 34 H 4 px Ryd( 2p) 0.00076 1.97741 35 H 4 py Ryd( 2p) 0.00035 2.10762 36 H 4 pz Ryd( 2p) 0.00060 2.56445 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.99110 1.99970 5.97729 0.01411 7.99110 H 2 0.33037 0.00000 0.66685 0.00278 0.66963 H 3 0.33037 0.00000 0.66685 0.00278 0.66963 H 4 0.33035 0.00000 0.66687 0.00278 0.66965 ======================================================================= * Total * 0.00000 1.99970 7.97785 0.02245 10.00000 Natural Population -------------------------------------------------------- Core 1.99970 ( 99.9850% of 2) Valence 7.97785 ( 99.7231% of 8) Natural Minimal Basis 9.97755 ( 99.7755% of 10) Natural Rydberg Basis 0.02245 ( 0.2245% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.48)2p( 4.50)3p( 0.01)3d( 0.01) H 2 1S( 0.67) H 3 1S( 0.67) H 4 1S( 0.67) 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 9.99385 0.00615 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99970 ( 99.985% of 2) Valence Lewis 7.99415 ( 99.927% of 8) ================== ============================ Total Lewis 9.99385 ( 99.939% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00615 ( 0.061% of 10) ================== ============================ Total non-Lewis 0.00615 ( 0.061% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99932) BD ( 1) N 1 - H 2 ( 66.61%) 0.8161* N 1 s( 26.08%)p 2.83( 73.79%)d 0.01( 0.13%) 0.0000 -0.5106 0.0063 0.0000 -0.2694 0.0040 -0.0035 0.8152 0.0267 -0.0005 0.0000 0.0000 0.0000 0.0312 0.0000 0.0000 0.0120 0.0146 ( 33.39%) 0.5778* H 2 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0000 0.0000 0.0061 -0.0326 0.0000 2. (1.99932) BD ( 1) N 1 - H 3 ( 66.61%) 0.8161* N 1 s( 26.08%)p 2.83( 73.79%)d 0.01( 0.13%) 0.0000 0.5106 -0.0063 0.0000 0.2694 -0.0040 0.0035 0.4076 0.0134 -0.0003 0.7060 0.0231 -0.0005 0.0156 0.0270 0.0161 0.0019 0.0096 ( 33.39%) 0.5778* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0000 0.0000 -0.0061 -0.0163 -0.0282 3. (1.99932) BD ( 1) N 1 - H 4 ( 66.61%) 0.8161* N 1 s( 26.07%)p 2.83( 73.80%)d 0.01( 0.13%) 0.0000 0.5105 -0.0063 0.0000 0.2694 -0.0040 0.0035 0.4076 0.0134 -0.0003 -0.7061 -0.0231 0.0005 0.0156 -0.0271 -0.0161 0.0020 0.0096 ( 33.39%) 0.5779* H 4 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0000 0.0000 -0.0061 -0.0163 0.0282 4. (1.99970) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 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. (1.99618) LP ( 1) N 1 s( 21.76%)p 3.59( 78.19%)d 0.00( 0.04%) 0.0001 0.4663 0.0138 0.0000 -0.8830 0.0469 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0181 0.0104 6. (0.00000) RY*( 1) N 1 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.02%)p99.99( 99.98%)d 0.00( 0.00%) 9. (0.00001) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 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(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 17. (0.00000) RY*(12) N 1 s( 0.02%)p 2.03( 0.03%)d99.99( 99.95%) 18. (0.00000) RY*(13) N 1 s( 0.01%)p 1.00( 0.05%)d99.99( 99.95%) 19. (0.00141) RY*( 1) H 2 s( 59.15%)p 0.69( 40.85%) 0.0065 0.7675 -0.0480 0.6341 -0.0804 0.0000 20. (0.00033) RY*( 2) H 2 s( 48.44%)p 1.06( 51.56%) -0.0095 0.6154 0.3251 -0.6998 0.1608 0.0014 21. (0.00023) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0013 -0.0007 0.0005 -1.0000 22. (0.00008) RY*( 4) H 2 s( 89.80%)p 0.11( 10.20%) 23. (0.00000) RY*( 5) H 2 s( 2.72%)p35.82( 97.28%) 24. (0.00141) RY*( 1) H 3 s( 59.15%)p 0.69( 40.85%) 0.0065 0.7675 -0.0480 0.6341 0.0402 0.0696 25. (0.00033) RY*( 2) H 3 s( 48.44%)p 1.06( 51.56%) -0.0095 0.6154 0.3251 -0.6998 -0.0816 -0.1386 26. (0.00023) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0013 -0.0006 0.8658 -0.5004 27. (0.00008) RY*( 4) H 3 s( 89.80%)p 0.11( 10.20%) 28. (0.00000) RY*( 5) H 3 s( 2.72%)p35.82( 97.28%) 29. (0.00141) RY*( 1) H 4 s( 59.14%)p 0.69( 40.86%) 0.0065 0.7675 -0.0479 0.6341 0.0402 -0.0696 30. (0.00033) RY*( 2) H 4 s( 48.42%)p 1.07( 51.58%) -0.0095 0.6155 0.3246 -0.7000 -0.0804 0.1392 31. (0.00023) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.8660 0.5000 32. (0.00008) RY*( 4) H 4 s( 89.83%)p 0.11( 10.17%) 33. (0.00000) RY*( 5) H 4 s( 2.72%)p35.81( 97.28%) 34. (0.00000) BD*( 1) N 1 - H 2 ( 33.39%) 0.5778* N 1 s( 26.08%)p 2.83( 73.79%)d 0.01( 0.13%) ( 66.61%) -0.8161* H 2 s( 99.89%)p 0.00( 0.11%) 35. (0.00000) BD*( 1) N 1 - H 3 ( 33.39%) 0.5778* N 1 s( 26.08%)p 2.83( 73.79%)d 0.01( 0.13%) ( 66.61%) -0.8161* H 3 s( 99.89%)p 0.00( 0.11%) 36. (0.00000) BD*( 1) N 1 - H 4 ( 33.39%) 0.5779* N 1 s( 26.07%)p 2.83( 73.80%)d 0.01( 0.13%) ( 66.61%) -0.8161* H 4 s( 99.89%)p 0.00( 0.11%) 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 90.0 291.4 90.0 287.7 3.7 -- -- -- 2. BD ( 1) N 1 - H 3 36.3 51.8 34.4 57.4 3.7 -- -- -- 3. BD ( 1) N 1 - H 4 143.7 51.8 145.6 57.4 3.7 -- -- -- 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 4. CR ( 1) N 1 / 22. RY*( 4) H 2 0.80 17.22 0.105 4. CR ( 1) N 1 / 27. RY*( 4) H 3 0.80 17.22 0.105 4. CR ( 1) N 1 / 32. RY*( 4) H 4 0.80 17.22 0.105 5. LP ( 1) N 1 / 19. RY*( 1) H 2 1.79 1.71 0.049 5. LP ( 1) N 1 / 24. RY*( 1) H 3 1.79 1.71 0.049 5. LP ( 1) N 1 / 29. RY*( 1) H 4 1.79 1.71 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99932 -0.83380 2. BD ( 1) N 1 - H 3 1.99932 -0.83380 3. BD ( 1) N 1 - H 4 1.99932 -0.83372 4. CR ( 1) N 1 1.99970 -15.32767 32(v),22(v),27(v) 5. LP ( 1) N 1 1.99618 -0.50251 29(v),19(v),24(v) 6. RY*( 1) N 1 0.00000 1.14910 7. RY*( 2) N 1 0.00000 36.72010 8. RY*( 3) N 1 0.00000 0.84409 9. RY*( 4) N 1 0.00001 4.29965 10. RY*( 5) N 1 0.00000 0.81453 11. RY*( 6) N 1 0.00000 4.74819 12. RY*( 7) N 1 0.00000 0.81453 13. RY*( 8) N 1 0.00000 4.74805 14. RY*( 9) N 1 0.00000 2.93195 15. RY*( 10) N 1 0.00000 2.93183 16. RY*( 11) N 1 0.00000 3.09417 17. RY*( 12) N 1 0.00000 2.79802 18. RY*( 13) N 1 0.00000 2.99532 19. RY*( 1) H 2 0.00141 1.20511 20. RY*( 2) H 2 0.00033 1.82573 21. RY*( 3) H 2 0.00023 1.87925 22. RY*( 4) H 2 0.00008 1.88933 23. RY*( 5) H 2 0.00000 2.69955 24. RY*( 1) H 3 0.00141 1.20511 25. RY*( 2) H 3 0.00033 1.82573 26. RY*( 3) H 3 0.00023 1.87925 27. RY*( 4) H 3 0.00008 1.88933 28. RY*( 5) H 3 0.00000 2.69955 29. RY*( 1) H 4 0.00141 1.20511 30. RY*( 2) H 4 0.00033 1.82496 31. RY*( 3) H 4 0.00023 1.87920 32. RY*( 4) H 4 0.00008 1.89010 33. RY*( 5) H 4 0.00000 2.69945 34. BD*( 1) N 1 - H 2 0.00000 0.72055 35. BD*( 1) N 1 - H 3 0.00000 0.72055 36. BD*( 1) N 1 - H 4 0.00000 0.72043 ------------------------------- Total Lewis 9.99385 ( 99.9385%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00615 ( 0.0615%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-265|SP|RHF|6-311G(d,p)|H3N1|AJG110|20-Feb-2013|0||# hf/6 -311g(d,p) nosymm pop=(nbo,full) geom=connectivity||NH3_MO||0,1|N,0,-1 .73487,-1.241932,0.816566|H,0,-1.368911,-2.173404,0.816412|H,0,-1.3688 94,-0.776068,1.623164|H,0,-1.368878,-0.776176,0.009845||Version=EM64W- G09RevC.01|HF=-56.2103968|RMSD=8.368e-009|Dipole=0.679101,0.0000373,-0 .0000785|Quadrupole=-4.1764596,2.088468,2.0879916,-1.5938211,1.0480492 ,0.0005965|PG=C01 [X(H3N1)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 16:45:05 2013.