Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------- NPA_PH3_MO ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. 0.12849 H 0. 1.19663 -0.64247 H -1.03632 -0.59832 -0.64247 H 1.03632 -0.59832 -0.64247 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128493 2 1 0 0.000000 1.196634 -0.642466 3 1 0 -1.036316 -0.598317 -0.642466 4 1 0 1.036316 -0.598317 -0.642466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.423485 0.000000 3 H 1.423485 2.072631 0.000000 4 H 1.423485 2.072631 2.072631 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128493 2 1 0 0.000000 1.196634 -0.642466 3 1 0 -1.036316 -0.598317 -0.642466 4 1 0 1.036316 -0.598317 -0.642466 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9254862 132.9254862 116.7314699 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.4945895952 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.39D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1061666. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.145067717 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.08208 -6.55595 -4.71778 -4.71778 -4.71349 Alpha occ. eigenvalues -- -0.64723 -0.38650 -0.38650 -0.27508 Alpha virt. eigenvalues -- 0.03268 0.03268 0.11624 0.28023 0.28023 Alpha virt. eigenvalues -- 0.29969 0.38088 0.63511 0.63511 0.66525 Alpha virt. eigenvalues -- 0.67590 0.67590 0.93518 1.13514 1.13514 Alpha virt. eigenvalues -- 1.96382 2.01529 2.01529 2.16493 2.16493 Alpha virt. eigenvalues -- 2.21994 2.62093 2.77280 2.77280 3.57949 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -77.08208 -6.55595 -4.71778 -4.71778 -4.71349 1 1 P 1S 0.99625 -0.27413 0.00000 0.00000 -0.00239 2 2S 0.01416 1.02335 0.00000 0.00000 0.00920 3 2PX 0.00000 0.00000 0.99180 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99180 0.00000 5 2PZ -0.00006 -0.00840 0.00000 0.00000 0.99203 6 3S -0.02695 0.07869 0.00000 0.00000 -0.00018 7 3PX 0.00000 0.00000 0.02874 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02874 0.00000 9 3PZ -0.00004 -0.00087 0.00000 0.00000 0.02777 10 4S 0.00504 -0.02292 0.00000 0.00000 0.00041 11 4PX 0.00000 0.00000 -0.00817 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00817 0.00000 13 4PZ -0.00061 0.00404 0.00000 0.00000 -0.00780 14 5XX 0.00946 -0.01916 0.00000 -0.00053 0.00017 15 5YY 0.00946 -0.01916 0.00000 0.00053 0.00017 16 5ZZ 0.00944 -0.01946 0.00000 0.00000 -0.00107 17 5XY 0.00000 0.00000 -0.00061 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00156 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00156 0.00000 20 2 H 1S 0.00022 -0.00115 0.00000 -0.00159 0.00076 21 2S -0.00073 0.00429 0.00000 0.00100 -0.00054 22 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000 23 3PY 0.00014 -0.00017 0.00000 0.00036 -0.00032 24 3PZ -0.00007 0.00002 0.00000 -0.00044 -0.00024 25 3 H 1S 0.00022 -0.00115 0.00138 0.00080 0.00076 26 2S -0.00073 0.00429 -0.00087 -0.00050 -0.00054 27 3PX -0.00012 0.00015 0.00016 0.00035 0.00028 28 3PY -0.00007 0.00009 0.00035 -0.00024 0.00016 29 3PZ -0.00007 0.00002 0.00038 0.00022 -0.00024 30 4 H 1S 0.00022 -0.00115 -0.00138 0.00080 0.00076 31 2S -0.00073 0.00429 0.00087 -0.00050 -0.00054 32 3PX 0.00012 -0.00015 0.00016 -0.00035 -0.00028 33 3PY -0.00007 0.00009 -0.00035 -0.00024 0.00016 34 3PZ -0.00007 0.00002 -0.00038 0.00022 -0.00024 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (E)--V Eigenvalues -- -0.64723 -0.38650 -0.38650 -0.27508 0.03268 1 1 P 1S 0.06467 0.00000 0.00000 0.03227 0.00000 2 2S -0.29596 0.00000 0.00000 -0.14551 0.00000 3 2PX 0.00000 -0.18480 0.00000 0.00000 -0.14646 4 2PY 0.00000 0.00000 -0.18480 0.00000 0.00000 5 2PZ 0.05308 0.00000 0.00000 -0.20832 0.00000 6 3S 0.60724 0.00000 0.00000 0.35155 0.00000 7 3PX 0.00000 0.45796 0.00000 0.00000 0.41641 8 3PY 0.00000 0.00000 0.45796 0.00000 0.00000 9 3PZ -0.12432 0.00000 0.00000 0.52967 0.00000 10 4S 0.20181 0.00000 0.00000 0.29802 0.00000 11 4PX 0.00000 0.10758 0.00000 0.00000 1.07254 12 4PY 0.00000 0.00000 0.10758 0.00000 0.00000 13 4PZ -0.00892 0.00000 0.00000 0.30416 0.00000 14 5XX -0.00447 0.00000 -0.03889 0.00239 0.00000 15 5YY -0.00447 0.00000 0.03889 0.00239 0.00000 16 5ZZ -0.01088 0.00000 0.00000 -0.02418 0.00000 17 5XY 0.00000 -0.04491 0.00000 0.00000 0.09489 18 5XZ 0.00000 -0.06842 0.00000 0.00000 0.09896 19 5YZ 0.00000 0.00000 -0.06842 0.00000 0.00000 20 2 H 1S 0.13412 0.00000 0.27925 -0.10416 0.00000 21 2S 0.06663 0.00000 0.30153 -0.12083 0.00000 22 3PX 0.00000 0.00585 0.00000 0.00000 0.01262 23 3PY -0.00989 0.00000 -0.00811 0.00574 0.00000 24 3PZ 0.00610 0.00000 0.00885 0.00568 0.00000 25 3 H 1S 0.13412 -0.24184 -0.13962 -0.10416 0.16681 26 2S 0.06663 -0.26114 -0.15077 -0.12083 0.90650 27 3PX 0.00857 -0.00462 -0.00605 -0.00497 0.00521 28 3PY 0.00495 -0.00605 0.00236 -0.00287 -0.00428 29 3PZ 0.00610 -0.00767 -0.00443 0.00568 -0.00515 30 4 H 1S 0.13412 0.24184 -0.13962 -0.10416 -0.16681 31 2S 0.06663 0.26114 -0.15077 -0.12083 -0.90650 32 3PX -0.00857 -0.00462 0.00605 0.00497 0.00521 33 3PY 0.00495 0.00605 0.00236 -0.00287 0.00428 34 3PZ 0.00610 0.00767 -0.00443 0.00568 0.00515 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.03268 0.11624 0.28023 0.28023 0.29969 1 1 P 1S 0.00000 -0.05581 0.00000 0.00000 -0.00484 2 2S 0.00000 0.18389 0.00000 0.00000 0.06920 3 2PX 0.00000 0.00000 0.00000 0.27665 0.00000 4 2PY -0.14646 0.00000 0.27665 0.00000 0.00000 5 2PZ 0.00000 -0.11520 0.00000 0.00000 0.26256 6 3S 0.00000 -0.90455 0.00000 0.00000 0.09218 7 3PX 0.00000 0.00000 0.00000 -1.18847 0.00000 8 3PY 0.41641 0.00000 -1.18847 0.00000 0.00000 9 3PZ 0.00000 0.39293 0.00000 0.00000 -1.14398 10 4S 0.00000 -1.00460 0.00000 0.00000 -1.14826 11 4PX 0.00000 0.00000 0.00000 1.19560 0.00000 12 4PY 1.07254 0.00000 1.19560 0.00000 0.00000 13 4PZ 0.00000 0.95837 0.00000 0.00000 1.79698 14 5XX 0.08218 0.01157 0.03916 0.00000 0.01556 15 5YY -0.08218 0.01157 -0.03916 0.00000 0.01556 16 5ZZ 0.00000 -0.03443 0.00000 0.00000 -0.00017 17 5XY 0.00000 0.00000 0.00000 0.04522 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.07298 0.00000 19 5YZ 0.09896 0.00000 0.07298 0.00000 0.00000 20 2 H 1S -0.19261 0.06359 -0.09431 0.00000 0.07221 21 2S -1.04673 1.03990 0.10144 0.00000 0.52527 22 3PX 0.00000 0.00000 0.00000 -0.00333 0.00000 23 3PY 0.00274 0.01544 0.02516 0.00000 -0.01523 24 3PZ 0.00595 -0.00053 -0.01779 0.00000 0.01143 25 3 H 1S 0.09631 0.06359 0.04716 0.08168 0.07221 26 2S 0.52337 1.03990 -0.05072 -0.08785 0.52527 27 3PX -0.00428 -0.01337 0.01233 0.01804 0.01319 28 3PY 0.01015 -0.00772 0.00379 0.01233 0.00762 29 3PZ -0.00297 -0.00053 0.00889 0.01541 0.01143 30 4 H 1S 0.09631 0.06359 0.04716 -0.08168 0.07221 31 2S 0.52337 1.03990 -0.05072 0.08785 0.52527 32 3PX 0.00428 0.01337 -0.01233 0.01804 -0.01319 33 3PY 0.01015 -0.00772 0.00379 -0.01233 0.00762 34 3PZ -0.00297 -0.00053 0.00889 -0.01541 0.01143 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.38088 0.63511 0.63511 0.66525 0.67590 1 1 P 1S -0.04894 0.00000 0.00000 -0.01030 0.00000 2 2S -0.09979 0.00000 0.00000 -0.03040 0.00000 3 2PX 0.00000 -0.00695 0.00000 0.00000 0.09759 4 2PY 0.00000 0.00000 -0.00695 0.00000 0.00000 5 2PZ 0.09092 0.00000 0.00000 0.01991 0.00000 6 3S -1.70458 0.00000 0.00000 -0.39405 0.00000 7 3PX 0.00000 0.02794 0.00000 0.00000 -0.35796 8 3PY 0.00000 0.00000 0.02794 0.00000 0.00000 9 3PZ -0.33102 0.00000 0.00000 -0.06091 0.00000 10 4S 4.82057 0.00000 0.00000 1.36696 0.00000 11 4PX 0.00000 -0.18591 0.00000 0.00000 1.09926 12 4PY 0.00000 0.00000 -0.18591 0.00000 0.00000 13 4PZ -1.53474 0.00000 0.00000 -0.57483 0.00000 14 5XX -0.09500 0.00000 0.69734 0.47402 0.00000 15 5YY -0.09500 0.00000 -0.69734 0.47402 0.00000 16 5ZZ 0.12784 0.00000 0.00000 -0.95637 0.00000 17 5XY 0.00000 0.80522 0.00000 0.00000 -0.32876 18 5XZ 0.00000 -0.50384 0.00000 0.00000 -0.65325 19 5YZ 0.00000 0.00000 -0.50384 0.00000 0.00000 20 2 H 1S -0.15413 0.00000 -0.08771 -0.01394 0.00000 21 2S -1.59813 0.00000 0.24558 -0.53874 0.00000 22 3PX 0.00000 0.10171 0.00000 0.00000 0.00208 23 3PY -0.00154 0.00000 -0.02819 0.03429 0.00000 24 3PZ -0.03021 0.00000 -0.05680 0.06307 0.00000 25 3 H 1S -0.15413 0.07596 0.04386 -0.01394 -0.47589 26 2S -1.59813 -0.21268 -0.12279 -0.53874 1.27075 27 3PX 0.00134 0.00429 -0.05625 -0.02970 -0.02721 28 3PY 0.00077 -0.05625 0.06924 -0.01715 -0.01691 29 3PZ -0.03021 0.04919 0.02840 0.06307 -0.00224 30 4 H 1S -0.15413 -0.07596 0.04386 -0.01394 0.47589 31 2S -1.59813 0.21268 -0.12279 -0.53874 -1.27075 32 3PX -0.00134 0.00429 0.05625 0.02970 -0.02721 33 3PY 0.00077 0.05625 0.06924 -0.01715 0.01691 34 3PZ -0.03021 -0.04919 0.02840 0.06307 0.00224 21 22 23 24 25 (E)--V (A1)--V (E)--V (E)--V (A2)--V Eigenvalues -- 0.67590 0.93518 1.13514 1.13514 1.96382 1 1 P 1S 0.00000 -0.03722 0.00000 0.00000 0.00000 2 2S 0.00000 0.04398 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.07123 0.00000 0.00000 4 2PY -0.09759 0.00000 0.00000 0.07123 0.00000 5 2PZ 0.00000 -0.09740 0.00000 0.00000 0.00000 6 3S 0.00000 -0.97952 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20828 0.00000 0.00000 8 3PY 0.35796 0.00000 0.00000 -0.20828 0.00000 9 3PZ 0.00000 0.31911 0.00000 0.00000 0.00000 10 4S 0.00000 3.31363 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.27346 0.00000 0.00000 12 4PY -1.09926 0.00000 0.00000 0.27346 0.00000 13 4PZ 0.00000 -1.47133 0.00000 0.00000 0.00000 14 5XX 0.28471 0.04196 0.00000 0.40069 0.00000 15 5YY -0.28471 0.04196 0.00000 -0.40069 0.00000 16 5ZZ 0.00000 0.08634 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.46268 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.56375 0.00000 0.00000 19 5YZ 0.65325 0.00000 0.00000 0.56375 0.00000 20 2 H 1S -0.54950 0.78835 0.00000 0.99496 0.00000 21 2S 1.46733 -1.80778 0.00000 -0.87844 0.00000 22 3PX 0.00000 0.00000 0.04370 0.00000 0.57794 23 3PY 0.03697 0.01457 0.00000 0.04957 0.00000 24 3PZ -0.00259 -0.00179 0.00000 -0.06632 0.00000 25 3 H 1S 0.27475 0.78835 0.86166 -0.49748 0.00000 26 2S -0.73366 -1.80778 -0.76075 0.43922 0.00000 27 3PX 0.01691 -0.01262 -0.02625 0.04039 -0.28897 28 3PY 0.00769 -0.00728 -0.04039 -0.02038 0.50051 29 3PZ 0.00129 -0.00179 -0.05744 0.03316 0.00000 30 4 H 1S 0.27475 0.78835 -0.86166 -0.49748 0.00000 31 2S -0.73366 -1.80778 0.76075 0.43922 0.00000 32 3PX -0.01691 0.01262 -0.02625 -0.04039 -0.28897 33 3PY 0.00769 -0.00728 0.04039 -0.02038 -0.50051 34 3PZ 0.00129 -0.00179 0.05744 0.03316 0.00000 26 27 28 29 30 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.01529 2.01529 2.16493 2.16493 2.21994 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.01669 2 2S 0.00000 0.00000 0.00000 0.00000 0.03401 3 2PX 0.00000 -0.01437 0.00000 0.00741 0.00000 4 2PY 0.01437 0.00000 0.00741 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00243 6 3S 0.00000 0.00000 0.00000 0.00000 -0.47906 7 3PX 0.00000 0.01207 0.00000 0.01525 0.00000 8 3PY -0.01207 0.00000 0.01525 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08428 10 4S 0.00000 0.00000 0.00000 0.00000 0.52669 11 4PX 0.00000 0.12585 0.00000 -0.11651 0.00000 12 4PY -0.12585 0.00000 -0.11651 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.39469 14 5XX 0.03800 0.00000 -0.28474 0.00000 -0.10943 15 5YY -0.03800 0.00000 0.28474 0.00000 -0.10943 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.40606 17 5XY 0.00000 -0.04388 0.00000 -0.32879 0.00000 18 5XZ 0.00000 0.08710 0.00000 0.17327 0.00000 19 5YZ -0.08710 0.00000 0.17327 0.00000 0.00000 20 2 H 1S 0.06862 0.00000 0.04942 0.00000 -0.01011 21 2S -0.03540 0.00000 -0.04031 0.00000 -0.16201 22 3PX 0.00000 -0.26052 0.00000 0.77839 0.00000 23 3PY 0.51406 0.00000 -0.03319 0.00000 0.12318 24 3PZ 0.58959 0.00000 -0.30360 0.00000 0.58650 25 3 H 1S -0.03431 0.05942 -0.02471 -0.04280 -0.01011 26 2S 0.01770 -0.03066 0.02015 0.03491 -0.16201 27 3PX 0.10978 -0.45067 -0.35142 0.16970 -0.10668 28 3PY 0.32391 -0.10978 0.57549 -0.35142 -0.06159 29 3PZ -0.29479 0.51060 0.15180 0.26292 0.58650 30 4 H 1S -0.03431 -0.05942 -0.02471 0.04280 -0.01011 31 2S 0.01770 0.03066 0.02015 -0.03491 -0.16201 32 3PX -0.10978 -0.45067 0.35142 0.16970 0.10668 33 3PY 0.32391 0.10978 0.57549 0.35142 -0.06159 34 3PZ -0.29479 -0.51060 0.15180 -0.26292 0.58650 31 32 33 34 (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.62093 2.77280 2.77280 3.57949 1 1 P 1S 0.05340 0.00000 0.00000 0.16199 2 2S -0.25796 0.00000 0.00000 -0.63259 3 2PX 0.00000 -0.14007 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.14007 0.00000 5 2PZ 0.11072 0.00000 0.00000 -0.05113 6 3S 1.50710 0.00000 0.00000 7.09867 7 3PX 0.00000 0.66154 0.00000 0.00000 8 3PY 0.00000 0.00000 0.66154 0.00000 9 3PZ -0.51601 0.00000 0.00000 0.24462 10 4S 1.31737 0.00000 0.00000 -0.73781 11 4PX 0.00000 0.14467 0.00000 0.00000 12 4PY 0.00000 0.00000 0.14467 0.00000 13 4PZ -0.57315 0.00000 0.00000 0.04045 14 5XX -0.55249 0.00000 -0.34785 -3.03086 15 5YY -0.55249 0.00000 0.34785 -3.03086 16 5ZZ -0.45961 0.00000 0.00000 -3.01908 17 5XY 0.00000 -0.40167 0.00000 0.00000 18 5XZ 0.00000 -0.58814 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.58814 0.00000 20 2 H 1S -0.01211 0.00000 -0.19296 0.06964 21 2S -0.75577 0.00000 -0.47272 0.11600 22 3PX 0.00000 -0.17143 0.00000 0.00000 23 3PY 0.63048 0.00000 0.79697 -0.26594 24 3PZ -0.13305 0.00000 -0.59376 0.13088 25 3 H 1S -0.01211 0.16711 0.09648 0.06964 26 2S -0.75577 0.40939 0.23636 0.11600 27 3PX -0.54601 0.55487 0.41933 0.23031 28 3PY -0.31524 0.41933 0.07067 0.13297 29 3PZ -0.13305 0.51421 0.29688 0.13088 30 4 H 1S -0.01211 -0.16711 0.09648 0.06964 31 2S -0.75577 -0.40939 0.23636 0.11600 32 3PX 0.54601 0.55487 -0.41933 -0.23031 33 3PY -0.31524 -0.41933 0.07067 0.13297 34 3PZ -0.13305 -0.51421 0.29688 0.13088 Density Matrix: 1 2 3 4 5 1 1 P 1S 2.14580 2 2S -0.58057 2.31261 3 2PX 0.00000 0.00000 2.03564 4 2PY 0.00000 0.00000 0.00000 2.03564 5 2PZ -0.00684 0.03027 0.00000 0.00000 2.06081 6 3S 0.00438 -0.30145 0.00000 0.00000 -0.08369 7 3PX 0.00000 0.00000 -0.11224 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11224 0.00000 9 3PZ 0.01838 -0.08184 0.00000 0.00000 -0.17878 10 4S 0.06794 -0.25295 0.00000 0.00000 -0.10155 11 4PX 0.00000 0.00000 -0.05597 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.05597 0.00000 13 4PZ 0.01509 -0.07512 0.00000 0.00000 -0.14321 14 5XX 0.02892 -0.03700 0.00000 0.01332 -0.00081 15 5YY 0.02892 -0.03700 0.00000 -0.01332 -0.00081 16 5ZZ 0.02651 -0.02611 0.00000 0.00000 0.00711 17 5XY 0.00000 0.00000 0.01538 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02220 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02220 0.00000 20 2 H 1S 0.01168 -0.05141 0.00000 -0.10637 0.05917 21 2S -0.00299 0.00447 0.00000 -0.10946 0.05626 22 3PX 0.00000 0.00000 -0.00303 0.00000 0.00000 23 3PY -0.00053 0.00383 0.00000 0.00372 -0.00408 24 3PZ 0.00100 -0.00523 0.00000 -0.00415 -0.00220 25 3 H 1S 0.01168 -0.05141 0.09212 0.05319 0.05917 26 2S -0.00299 0.00447 0.09479 0.05473 0.05626 27 3PX 0.00046 -0.00332 0.00203 0.00292 0.00353 28 3PY 0.00027 -0.00192 0.00292 -0.00135 0.00204 29 3PZ 0.00100 -0.00523 0.00359 0.00207 -0.00220 30 4 H 1S 0.01168 -0.05141 -0.09212 0.05319 0.05917 31 2S -0.00299 0.00447 -0.09479 0.05473 0.05626 32 3PX -0.00046 0.00332 0.00203 -0.00292 -0.00353 33 3PY 0.00027 -0.00192 -0.00292 -0.00135 0.00204 34 3PZ 0.00100 -0.00523 -0.00359 0.00207 -0.00220 6 7 8 9 10 6 3S 0.99848 7 3PX 0.00000 0.42110 8 3PY 0.00000 0.00000 0.42110 9 3PZ 0.22128 0.00000 0.00000 0.59356 10 4S 0.45075 0.00000 0.00000 0.26559 0.26019 11 4PX 0.00000 0.09806 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09806 0.00000 0.00000 13 4PZ 0.20369 0.00000 0.00000 0.32399 0.17749 14 5XX -0.00727 0.00000 -0.03565 0.00369 0.00060 15 5YY -0.00727 0.00000 0.03565 0.00369 0.00060 16 5ZZ -0.03379 0.00000 0.00000 -0.02293 -0.01782 17 5XY 0.00000 -0.04117 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06275 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.06275 0.00000 0.00000 20 2 H 1S 0.08946 0.00000 0.25568 -0.14364 -0.00790 21 2S -0.00332 0.00000 0.27624 -0.14461 -0.04533 22 3PX 0.00000 0.00533 0.00000 0.00000 0.00000 23 3PY -0.00801 0.00000 -0.00741 0.00852 -0.00056 24 3PZ 0.01141 0.00000 0.00808 0.00448 0.00584 25 3 H 1S 0.08946 -0.22142 -0.12784 -0.14364 -0.00790 26 2S -0.00332 -0.23923 -0.13812 -0.14461 -0.04533 27 3PX 0.00694 -0.00423 -0.00552 -0.00738 0.00049 28 3PY 0.00401 -0.00552 0.00215 -0.00426 0.00028 29 3PZ 0.01141 -0.00700 -0.00404 0.00448 0.00584 30 4 H 1S 0.08946 0.22142 -0.12784 -0.14364 -0.00790 31 2S -0.00332 0.23923 -0.13812 -0.14461 -0.04533 32 3PX -0.00694 -0.00423 0.00552 0.00738 -0.00049 33 3PY 0.00401 0.00552 0.00215 -0.00426 0.00028 34 3PZ 0.01141 0.00700 -0.00404 0.00448 0.00584 11 12 13 14 15 11 4PX 0.02328 12 4PY 0.00000 0.02328 13 4PZ 0.00000 0.00000 0.18534 14 5XX 0.00000 -0.00836 0.00137 0.00399 15 5YY 0.00000 0.00836 0.00137 -0.00206 0.00399 16 5ZZ 0.00000 0.00000 -0.01467 0.00091 0.00091 17 5XY -0.00965 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01470 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01470 0.00000 0.00532 -0.00532 20 2 H 1S 0.00000 0.06011 -0.06577 -0.02337 0.02007 21 2S 0.00000 0.06486 -0.07465 -0.02481 0.02211 22 3PX 0.00127 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00175 0.00367 0.00076 -0.00051 24 3PZ 0.00000 0.00191 0.00335 -0.00072 0.00066 25 3 H 1S -0.05206 -0.03005 -0.06577 0.00921 -0.01251 26 2S -0.05617 -0.03243 -0.07465 0.01038 -0.01308 27 3PX -0.00100 -0.00131 -0.00318 0.00036 -0.00058 28 3PY -0.00131 0.00051 -0.00184 -0.00025 0.00012 29 3PZ -0.00166 -0.00096 0.00335 0.00031 -0.00037 30 4 H 1S 0.05206 -0.03005 -0.06577 0.00921 -0.01251 31 2S 0.05617 -0.03243 -0.07465 0.01038 -0.01308 32 3PX -0.00100 0.00131 0.00318 -0.00036 0.00058 33 3PY 0.00131 0.00051 -0.00184 -0.00025 0.00012 34 3PZ 0.00166 -0.00096 0.00335 0.00031 -0.00037 16 17 18 19 20 16 5ZZ 0.00234 17 5XY 0.00000 0.00403 18 5XZ 0.00000 0.00615 0.00937 19 5YZ 0.00000 0.00000 0.00000 0.00937 20 2 H 1S 0.00217 0.00000 0.00000 -0.03821 0.21364 21 2S 0.00421 0.00000 0.00000 -0.04126 0.21143 22 3PX 0.00000 -0.00052 -0.00080 0.00000 0.00000 23 3PY -0.00005 0.00000 0.00000 0.00111 -0.00838 24 3PZ -0.00041 0.00000 0.00000 -0.00121 0.00540 25 3 H 1S 0.00217 0.02172 0.03309 0.01910 -0.02030 26 2S 0.00421 0.02346 0.03574 0.02063 -0.04117 27 3PX 0.00005 0.00042 0.00063 0.00083 -0.00004 28 3PY 0.00003 0.00054 0.00083 -0.00032 0.00324 29 3PZ -0.00041 0.00069 0.00105 0.00060 -0.00202 30 4 H 1S 0.00217 -0.02172 -0.03309 0.01910 -0.02030 31 2S 0.00421 -0.02346 -0.03574 0.02063 -0.04117 32 3PX -0.00005 0.00042 0.00063 -0.00083 0.00004 33 3PY 0.00003 -0.00054 -0.00083 -0.00032 0.00324 34 3PZ -0.00041 -0.00069 -0.00105 0.00060 -0.00202 21 22 23 24 25 21 2S 0.21997 22 3PX 0.00000 0.00007 23 3PY -0.00760 0.00000 0.00039 24 3PZ 0.00478 0.00000 -0.00020 0.00030 25 3 H 1S -0.04117 -0.00283 -0.00158 -0.00202 0.21364 26 2S -0.05281 -0.00305 -0.00026 -0.00323 0.21143 27 3PX -0.00130 -0.00005 -0.00013 -0.00006 0.00726 28 3PY 0.00277 -0.00007 -0.00017 0.00007 0.00419 29 3PZ -0.00323 -0.00009 0.00002 0.00006 0.00540 30 4 H 1S -0.04117 0.00283 -0.00158 -0.00202 -0.02030 31 2S -0.05281 0.00305 -0.00026 -0.00323 -0.04117 32 3PX 0.00130 -0.00005 0.00013 0.00006 -0.00279 33 3PY 0.00277 0.00007 -0.00017 0.00007 -0.00166 34 3PZ -0.00323 0.00009 0.00002 0.00006 -0.00202 26 27 28 29 30 26 2S 0.21997 27 3PX 0.00658 0.00031 28 3PY 0.00380 0.00014 0.00015 29 3PZ 0.00478 0.00017 0.00010 0.00030 30 4 H 1S -0.04117 0.00279 -0.00166 -0.00202 0.21364 31 2S -0.05281 0.00175 -0.00251 -0.00323 0.21143 32 3PX -0.00175 -0.00023 -0.00003 -0.00003 -0.00726 33 3PY -0.00251 0.00003 0.00000 -0.00009 0.00419 34 3PZ -0.00323 0.00003 -0.00009 0.00006 0.00540 31 32 33 34 31 2S 0.21997 32 3PX -0.00658 0.00031 33 3PY 0.00380 -0.00014 0.00015 34 3PZ 0.00478 -0.00017 0.00010 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.14580 2 2S -0.14948 2.31261 3 2PX 0.00000 0.00000 2.03564 4 2PY 0.00000 0.00000 0.00000 2.03564 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06081 6 3S 0.00003 -0.09172 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.03340 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03340 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05320 10 4S 0.00215 -0.06396 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01050 14 5XX 0.00007 -0.00590 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00590 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00416 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00090 0.00000 -0.00194 -0.00069 21 2S -0.00004 0.00053 0.00000 -0.00419 -0.00139 22 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00006 0.00000 -0.00007 -0.00006 24 3PZ 0.00000 -0.00005 0.00000 -0.00006 0.00001 25 3 H 1S 0.00001 -0.00090 -0.00145 -0.00048 -0.00069 26 2S -0.00004 0.00053 -0.00314 -0.00105 -0.00139 27 3PX 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 28 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 29 3PZ 0.00000 -0.00005 -0.00004 -0.00001 0.00001 30 4 H 1S 0.00001 -0.00090 -0.00145 -0.00048 -0.00069 31 2S -0.00004 0.00053 -0.00314 -0.00105 -0.00139 32 3PX 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 33 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 34 3PZ 0.00000 -0.00005 -0.00004 -0.00001 0.00001 6 7 8 9 10 6 3S 0.99848 7 3PX 0.00000 0.42110 8 3PY 0.00000 0.00000 0.42110 9 3PZ 0.00000 0.00000 0.00000 0.59356 10 4S 0.37855 0.00000 0.00000 0.00000 0.26019 11 4PX 0.00000 0.06440 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06440 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.21277 0.00000 14 5XX -0.00533 0.00000 0.00000 0.00000 0.00036 15 5YY -0.00533 0.00000 0.00000 0.00000 0.00036 16 5ZZ -0.02476 0.00000 0.00000 0.00000 -0.01066 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01824 0.00000 0.07441 0.02693 -0.00215 21 2S -0.00154 0.00000 0.09809 0.03308 -0.02780 22 3PX 0.00000 0.00054 0.00000 0.00000 0.00000 23 3PY 0.00118 0.00000 0.00114 0.00140 0.00005 24 3PZ 0.00109 0.00000 0.00132 -0.00002 0.00031 25 3 H 1S 0.01824 0.05581 0.01860 0.02693 -0.00215 26 2S -0.00154 0.07357 0.02452 0.03308 -0.02780 27 3PX 0.00089 0.00038 0.00061 0.00105 0.00004 28 3PY 0.00030 0.00061 0.00008 0.00035 0.00001 29 3PZ 0.00109 0.00099 0.00033 -0.00002 0.00031 30 4 H 1S 0.01824 0.05581 0.01860 0.02693 -0.00215 31 2S -0.00154 0.07357 0.02452 0.03308 -0.02780 32 3PX 0.00089 0.00038 0.00061 0.00105 0.00004 33 3PY 0.00030 0.00061 0.00008 0.00035 0.00001 34 3PZ 0.00109 0.00099 0.00033 -0.00002 0.00031 11 12 13 14 15 11 4PX 0.02328 12 4PY 0.00000 0.02328 13 4PZ 0.00000 0.00000 0.18534 14 5XX 0.00000 0.00000 0.00000 0.00399 15 5YY 0.00000 0.00000 0.00000 -0.00069 0.00399 16 5ZZ 0.00000 0.00000 0.00000 0.00030 0.00030 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.02048 0.01444 -0.00121 0.00514 21 2S 0.00000 0.03511 0.02603 -0.00689 0.00843 22 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00001 0.00026 -0.00003 0.00009 24 3PZ 0.00000 0.00013 0.00024 -0.00002 0.00014 25 3 H 1S 0.01536 0.00512 0.01444 0.00189 -0.00129 26 2S 0.02633 0.00878 0.02603 0.00369 -0.00397 27 3PX -0.00003 0.00006 0.00019 0.00003 -0.00006 28 3PY 0.00006 0.00005 0.00006 -0.00003 0.00000 29 3PZ 0.00010 0.00003 0.00024 0.00005 -0.00003 30 4 H 1S 0.01536 0.00512 0.01444 0.00189 -0.00129 31 2S 0.02633 0.00878 0.02603 0.00369 -0.00397 32 3PX -0.00003 0.00006 0.00019 0.00003 -0.00006 33 3PY 0.00006 0.00005 0.00006 -0.00003 0.00000 34 3PZ 0.00010 0.00003 0.00024 0.00005 -0.00003 16 17 18 19 20 16 5ZZ 0.00234 17 5XY 0.00000 0.00403 18 5XZ 0.00000 0.00000 0.00937 19 5YZ 0.00000 0.00000 0.00000 0.00937 20 2 H 1S 0.00030 0.00000 0.00000 0.00870 0.21364 21 2S 0.00135 0.00000 0.00000 0.00478 0.13919 22 3PX 0.00000 -0.00007 0.00007 0.00000 0.00000 23 3PY 0.00001 0.00000 0.00000 0.00027 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 25 3 H 1S 0.00030 0.00332 0.00653 0.00218 -0.00010 26 2S 0.00135 0.00183 0.00358 0.00119 -0.00363 27 3PX 0.00001 0.00005 0.00010 0.00012 0.00000 28 3PY 0.00000 0.00000 0.00012 0.00000 0.00001 29 3PZ 0.00000 0.00010 0.00007 0.00002 0.00000 30 4 H 1S 0.00030 0.00332 0.00653 0.00218 -0.00010 31 2S 0.00135 0.00183 0.00358 0.00119 -0.00363 32 3PX 0.00001 0.00005 0.00010 0.00012 0.00000 33 3PY 0.00000 0.00000 0.00012 0.00000 0.00001 34 3PZ 0.00000 0.00010 0.00007 0.00002 0.00000 21 22 23 24 25 21 2S 0.21997 22 3PX 0.00000 0.00007 23 3PY 0.00000 0.00000 0.00039 24 3PZ 0.00000 0.00000 0.00000 0.00030 25 3 H 1S -0.00363 0.00001 0.00001 0.00000 0.21364 26 2S -0.01533 0.00010 0.00001 0.00000 0.13919 27 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00016 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00363 0.00001 0.00001 0.00000 -0.00010 31 2S -0.01533 0.00010 0.00001 0.00000 -0.00363 32 3PX -0.00004 0.00000 0.00000 0.00000 0.00001 33 3PY 0.00016 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.21997 27 3PX 0.00000 0.00031 28 3PY 0.00000 0.00000 0.00015 29 3PZ 0.00000 0.00000 0.00000 0.00030 30 4 H 1S -0.00363 0.00001 0.00000 0.00000 0.21364 31 2S -0.01533 0.00012 0.00000 0.00000 0.13919 32 3PX 0.00012 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.21997 32 3PX 0.00000 0.00031 33 3PY 0.00000 0.00000 0.00015 34 3PZ 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 P 1S 1.99861 2 2S 1.99001 3 2PX 1.98874 4 2PY 1.98874 5 2PZ 1.99073 6 3S 1.30683 7 3PX 0.71535 8 3PY 0.71535 9 3PZ 0.93730 10 4S 0.47820 11 4PX 0.16737 12 4PY 0.16737 13 4PZ 0.51052 14 5XX -0.00409 15 5YY -0.00409 16 5ZZ -0.03162 17 5XY 0.01455 18 5XZ 0.03023 19 5YZ 0.03023 20 2 H 1S 0.50714 21 2S 0.48703 22 3PX 0.00096 23 3PY 0.00460 24 3PZ 0.00349 25 3 H 1S 0.50714 26 2S 0.48703 27 3PX 0.00369 28 3PY 0.00187 29 3PZ 0.00349 30 4 H 1S 0.50714 31 2S 0.48703 32 3PX 0.00369 33 3PY 0.00187 34 3PZ 0.00349 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.984337 0.335329 0.335329 0.335329 2 H 0.335329 0.712737 -0.022420 -0.022420 3 H 0.335329 -0.022420 0.712737 -0.022420 4 H 0.335329 -0.022420 -0.022420 0.712737 Mulliken charges: 1 1 P 0.009677 2 H -0.003226 3 H -0.003226 4 H -0.003226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 54.9068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9605 Tot= 0.9605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5654 YY= -14.5654 ZZ= -16.9499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7948 YY= 0.7948 ZZ= -1.5897 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0715 ZZZ= -2.0142 XYY= 0.0000 XXY= 0.0715 XXZ= -0.3432 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3432 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9491 YYYY= -29.9491 ZZZZ= -34.5236 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3989 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9830 XXZZ= -10.4254 YYZZ= -10.4254 XXYZ= 0.3989 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.749458959517D+01 E-N=-8.502539436110D+02 KE= 3.419041085327D+02 Symmetry A' KE= 3.103743911118D+02 Symmetry A" KE= 3.152971742089D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.082078 106.046378 2 (A1)--O -6.555953 15.684559 3 (E)--O -4.717776 14.710442 4 (E)--O -4.717776 14.710442 5 (A1)--O -4.713486 14.717246 6 (A1)--O -0.647229 1.585880 7 (E)--O -0.386500 1.054416 8 (E)--O -0.386500 1.054416 9 (A1)--O -0.275079 1.388273 10 (E)--V 0.032676 0.904413 11 (E)--V 0.032676 0.904413 12 (A1)--V 0.116239 1.594849 13 (E)--V 0.280226 1.779031 14 (E)--V 0.280226 1.779031 15 (A1)--V 0.299693 1.653395 16 (A1)--V 0.380882 1.193928 17 (E)--V 0.635114 1.850092 18 (E)--V 0.635114 1.850092 19 (A1)--V 0.665253 1.860900 20 (E)--V 0.675900 1.745236 21 (E)--V 0.675900 1.745236 22 (A1)--V 0.935180 2.524614 23 (E)--V 1.135142 2.615377 24 (E)--V 1.135142 2.615377 25 (A2)--V 1.963822 2.766998 26 (E)--V 2.015295 2.823996 27 (E)--V 2.015295 2.823996 28 (E)--V 2.164931 3.023930 29 (E)--V 2.164931 3.023930 30 (A1)--V 2.219944 3.128830 31 (A1)--V 2.620933 4.439183 32 (E)--V 2.772795 4.050285 33 (E)--V 2.772795 4.050285 34 (A1)--V 3.579487 10.388145 Total kinetic energy from orbitals= 3.419041085327D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NPA_PH3_MO Storage needed: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.41014 2 P 1 S Cor( 2S) 1.99929 -7.04390 3 P 1 S Val( 3S) 1.58676 -0.52543 4 P 1 S Ryd( 4S) 0.00177 0.47515 5 P 1 S Ryd( 5S) 0.00000 3.45640 6 P 1 px Cor( 2p) 1.99994 -4.71244 7 P 1 px Val( 3p) 0.93291 -0.11627 8 P 1 px Ryd( 4p) 0.00330 0.28267 9 P 1 py Cor( 2p) 1.99994 -4.71244 10 P 1 py Val( 3p) 0.93291 -0.11627 11 P 1 py Ryd( 4p) 0.00330 0.28267 12 P 1 pz Cor( 2p) 1.99990 -4.70879 13 P 1 pz Val( 3p) 1.49766 -0.14432 14 P 1 pz Ryd( 4p) 0.00962 0.29702 15 P 1 dxy Ryd( 3d) 0.00331 0.86430 16 P 1 dxz Ryd( 3d) 0.00810 0.97084 17 P 1 dyz Ryd( 3d) 0.00810 0.97084 18 P 1 dx2y2 Ryd( 3d) 0.00331 0.86430 19 P 1 dz2 Ryd( 3d) 0.00076 0.74255 20 H 2 S Val( 1S) 1.00040 -0.12530 21 H 2 S Ryd( 2S) 0.00085 0.77011 22 H 2 px Ryd( 2p) 0.00009 2.04947 23 H 2 py Ryd( 2p) 0.00100 2.44289 24 H 2 pz Ryd( 2p) 0.00069 2.19833 25 H 3 S Val( 1S) 1.00040 -0.12530 26 H 3 S Ryd( 2S) 0.00085 0.77011 27 H 3 px Ryd( 2p) 0.00078 2.34454 28 H 3 py Ryd( 2p) 0.00032 2.14783 29 H 3 pz Ryd( 2p) 0.00069 2.19833 30 H 4 S Val( 1S) 1.00040 -0.12530 31 H 4 S Ryd( 2S) 0.00085 0.77011 32 H 4 px Ryd( 2p) 0.00078 2.34454 33 H 4 py Ryd( 2p) 0.00032 2.14783 34 H 4 pz Ryd( 2p) 0.00069 2.19833 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00912 9.99907 4.95023 0.04158 14.99088 H 2 -0.00304 0.00000 1.00040 0.00264 1.00304 H 3 -0.00304 0.00000 1.00040 0.00264 1.00304 H 4 -0.00304 0.00000 1.00040 0.00264 1.00304 ======================================================================= * Total * 0.00000 9.99907 7.95142 0.04951 18.00000 Natural Population -------------------------------------------------------- Core 9.99907 ( 99.9907% of 10) Valence 7.95142 ( 99.3928% of 8) Natural Minimal Basis 17.95049 ( 99.7250% of 18) Natural Rydberg Basis 0.04951 ( 0.2750% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.59)3p( 3.36)3d( 0.02)4p( 0.02) H 2 1S( 1.00) H 3 1S( 1.00) H 4 1S( 1.00) 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 17.98871 0.01129 5 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.98964 ( 99.870% of 8) ================== ============================ Total Lewis 17.98871 ( 99.937% of 18) ----------------------------------------------------- Valence non-Lewis 0.00754 ( 0.042% of 18) Rydberg non-Lewis 0.00375 ( 0.021% of 18) ================== ============================ Total non-Lewis 0.01129 ( 0.063% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99669) BD ( 1) P 1 - H 2 ( 49.89%) 0.7063* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3894 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.8101 -0.0481 0.0000 -0.4255 -0.0155 0.0000 0.0000 -0.0755 -0.0482 0.0037 ( 50.11%) 0.7079* H 2 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0000 -0.0308 0.0200 2. (1.99669) BD ( 1) P 1 - H 3 ( 49.89%) 0.7063* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3894 -0.0192 0.0000 0.0000 -0.7016 0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4255 -0.0155 0.0418 0.0654 0.0377 0.0241 0.0037 ( 50.11%) 0.7079* H 3 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0267 0.0154 0.0200 3. (1.99669) BD ( 1) P 1 - H 4 ( 49.89%) 0.7063* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3894 -0.0192 0.0000 0.0000 0.7016 -0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4255 -0.0155 -0.0418 -0.0654 0.0377 0.0241 0.0037 ( 50.11%) 0.7079* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 -0.0267 0.0154 0.0200 4. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99929) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99994) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99990) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) LP ( 1) P 1 s( 54.43%)p 0.84( 45.54%)d 0.00( 0.04%) 0.0000 0.0000 0.7376 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6715 0.0664 0.0000 0.0000 0.0000 0.0000 -0.0189 10. (0.00002) RY*( 1) P 1 s( 0.65%)p99.99( 89.39%)d15.38( 9.96%) 11. (0.00000) RY*( 2) P 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) P 1 s( 99.25%)p 0.01( 0.75%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) P 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 16. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 17. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 18. (0.00000) RY*( 9) P 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 19. (0.00000) RY*(10) P 1 s( 0.08%)p99.99( 9.92%)d99.99( 89.99%) 20. (0.00093) RY*( 1) H 2 s( 90.31%)p 0.11( 9.69%) 0.0075 0.9503 0.0000 0.1069 -0.2923 21. (0.00020) RY*( 2) H 2 s( 8.66%)p10.54( 91.34%) -0.0195 0.2937 0.0000 0.0045 0.9557 22. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00002) RY*( 4) H 2 s( 1.16%)p85.00( 98.84%) 24. (0.00093) RY*( 1) H 3 s( 90.31%)p 0.11( 9.69%) 0.0075 0.9503 -0.0926 -0.0535 -0.2923 25. (0.00020) RY*( 2) H 3 s( 8.66%)p10.54( 91.34%) -0.0195 0.2937 -0.0039 -0.0022 0.9557 26. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00002) RY*( 4) H 3 s( 1.16%)p85.00( 98.84%) 28. (0.00093) RY*( 1) H 4 s( 90.31%)p 0.11( 9.69%) 0.0075 0.9503 0.0926 -0.0535 -0.2923 29. (0.00020) RY*( 2) H 4 s( 8.66%)p10.54( 91.34%) -0.0195 0.2937 0.0039 -0.0022 0.9557 30. (0.00009) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00002) RY*( 4) H 4 s( 1.16%)p85.00( 98.84%) 32. (0.00251) BD*( 1) P 1 - H 2 ( 50.11%) 0.7079* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3894 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.8101 -0.0481 0.0000 -0.4255 -0.0155 0.0000 0.0000 -0.0755 -0.0482 0.0037 ( 49.89%) -0.7063* H 2 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0000 -0.0308 0.0200 33. (0.00251) BD*( 1) P 1 - H 3 ( 50.11%) 0.7079* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3894 -0.0192 0.0000 0.0000 -0.7016 0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4255 -0.0155 0.0418 0.0654 0.0377 0.0241 0.0037 ( 49.89%) -0.7063* H 3 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0267 0.0154 0.0200 34. (0.00251) BD*( 1) P 1 - H 4 ( 50.11%) 0.7079* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3894 -0.0192 0.0000 0.0000 0.7016 -0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4255 -0.0155 -0.0418 -0.0654 0.0377 0.0241 0.0037 ( 49.89%) -0.7063* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 -0.0267 0.0154 0.0200 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) P 1 - H 2 122.8 90.0 120.1 90.0 2.7 -- -- -- 2. BD ( 1) P 1 - H 3 122.8 210.0 120.1 210.0 2.7 -- -- -- 3. BD ( 1) P 1 - H 4 122.8 330.0 120.1 330.0 2.7 -- -- -- 9. LP ( 1) P 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 1. BD ( 1) P 1 - H 2 / 33. BD*( 1) P 1 - H 3 0.55 0.71 0.018 1. BD ( 1) P 1 - H 2 / 34. BD*( 1) P 1 - H 4 0.55 0.71 0.018 2. BD ( 1) P 1 - H 3 / 32. BD*( 1) P 1 - H 2 0.55 0.71 0.018 2. BD ( 1) P 1 - H 3 / 34. BD*( 1) P 1 - H 4 0.55 0.71 0.018 3. BD ( 1) P 1 - H 4 / 32. BD*( 1) P 1 - H 2 0.55 0.71 0.018 3. BD ( 1) P 1 - H 4 / 33. BD*( 1) P 1 - H 3 0.55 0.71 0.018 5. CR ( 2) P 1 / 20. RY*( 1) H 2 0.62 7.98 0.063 5. CR ( 2) P 1 / 24. RY*( 1) H 3 0.62 7.98 0.063 5. CR ( 2) P 1 / 28. RY*( 1) H 4 0.62 7.98 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3P) 1. BD ( 1) P 1 - H 2 1.99669 -0.48145 33(g),34(g) 2. BD ( 1) P 1 - H 3 1.99669 -0.48145 32(g),34(g) 3. BD ( 1) P 1 - H 4 1.99669 -0.48145 32(g),33(g) 4. CR ( 1) P 1 2.00000 -76.41015 5. CR ( 2) P 1 1.99929 -7.04351 20(v),24(v),28(v) 6. CR ( 3) P 1 1.99994 -4.71245 7. CR ( 4) P 1 1.99994 -4.71245 8. CR ( 5) P 1 1.99990 -4.70878 9. LP ( 1) P 1 1.99956 -0.44329 10. RY*( 1) P 1 0.00002 0.34451 11. RY*( 2) P 1 0.00000 3.45624 12. RY*( 3) P 1 0.00000 0.27369 13. RY*( 4) P 1 0.00000 0.27369 14. RY*( 5) P 1 0.00000 0.47474 15. RY*( 6) P 1 0.00000 0.85433 16. RY*( 7) P 1 0.00000 0.95471 17. RY*( 8) P 1 0.00000 0.95294 18. RY*( 9) P 1 0.00000 0.85611 19. RY*( 10) P 1 0.00000 0.69834 20. RY*( 1) H 2 0.00093 0.94109 21. RY*( 2) H 2 0.00020 2.06397 22. RY*( 3) H 2 0.00009 2.04947 23. RY*( 4) H 2 0.00002 2.40313 24. RY*( 1) H 3 0.00093 0.94109 25. RY*( 2) H 3 0.00020 2.06397 26. RY*( 3) H 3 0.00009 2.04947 27. RY*( 4) H 3 0.00002 2.40313 28. RY*( 1) H 4 0.00093 0.94109 29. RY*( 2) H 4 0.00020 2.06397 30. RY*( 3) H 4 0.00009 2.04947 31. RY*( 4) H 4 0.00002 2.40313 32. BD*( 1) P 1 - H 2 0.00251 0.22863 33. BD*( 1) P 1 - H 3 0.00251 0.22863 34. BD*( 1) P 1 - H 4 0.00251 0.22863 ------------------------------- Total Lewis 17.98871 ( 99.9373%) Valence non-Lewis 0.00754 ( 0.0419%) Rydberg non-Lewis 0.00375 ( 0.0208%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-131|SP|RB3LYP|6-31G(d,p)|H3P1|NPA11|14-Oct- 2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NPA_PH3_M O||0,1|P,0,0.,0.,0.1284931|H,0,0.,1.19663423,-0.64246552|H,0,-1.036315 65,-0.59831712,-0.64246552|H,0,1.03631565,-0.59831712,-0.64246552||Ver sion=EM64W-G09RevD.01|State=1-A1|HF=-343.1450677|RMSD=4.032e-009|Dipol e=0.,0.,-0.3778958|Quadrupole=0.5909397,0.5909397,-1.1818793,0.,0.,0.| PG=C03V [C3(P1),3SGV(H1)]||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 12:43:37 2013.