Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265151/Gau-20035.inp" -scrdir="/scratch/webmo-13362/265151/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Jun-2018 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ---------------------- N-protonated formamide ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.56703 B2 1.18757 B3 1.09502 B4 1.03236 B5 1.03265 B6 1.03236 A1 118.03293 A2 111.28154 A3 111.92311 A4 108.0416 A5 111.92311 D1 180. D2 119.5063 D3 0. D4 -119.5063 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.567027 3 8 0 1.048241 0.000000 2.125160 4 1 0 -1.020351 0.000000 1.964467 5 1 0 -0.471690 -0.833496 -0.385445 6 1 0 0.981875 0.000000 -0.319819 7 1 0 -0.471690 0.833496 -0.385445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.567027 0.000000 3 O 2.369623 1.187570 0.000000 4 H 2.213650 1.095023 2.074824 0.000000 5 H 1.032364 2.174709 3.050909 2.553005 0.000000 6 H 1.032648 2.127033 2.445879 3.037576 1.676865 7 H 1.032364 2.174709 3.050909 2.553005 1.666992 6 7 6 H 0.000000 7 H 1.676865 0.000000 Stoichiometry CH4NO(1+) Framework group CS[SG(CH2NO),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.827910 -0.769903 0.000000 2 6 0 0.000000 0.560563 0.000000 3 8 0 1.184876 0.480620 0.000000 4 1 0 -0.656337 1.437088 0.000000 5 1 0 -1.432036 -0.847952 0.833496 6 1 0 -0.163231 -1.560197 0.000000 7 1 0 -1.432036 -0.847952 -0.833496 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4912238 9.8338457 8.7075645 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 75.9103048888 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 8.21D-03 NBF= 39 14 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1896654. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -169.231350086 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0043 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 12 NBE= 12 NFC= 3 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Fully in-core method, ICMem= 8353136. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1844635080D-01 E2= -0.6018304766D-01 alpha-beta T2 = 0.1090434441D+00 E2= -0.3494067749D+00 beta-beta T2 = 0.1844635080D-01 E2= -0.6018304766D-01 ANorm= 0.1070484071D+01 E2 = -0.4697728702D+00 EUMP2 = -0.16970112295642D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.84517 -15.94039 -11.63711 -1.67692 -1.52869 Alpha occ. eigenvalues -- -1.11332 -1.01054 -0.99899 -0.93419 -0.89717 Alpha occ. eigenvalues -- -0.77978 -0.71182 Alpha virt. eigenvalues -- -0.09412 -0.04811 0.02681 0.02919 0.03447 Alpha virt. eigenvalues -- 0.13944 0.19339 0.49561 0.55152 0.57433 Alpha virt. eigenvalues -- 0.65290 0.67686 0.73458 0.77758 0.85408 Alpha virt. eigenvalues -- 0.85455 0.86072 0.88341 0.95014 1.05170 Alpha virt. eigenvalues -- 1.11085 1.33121 1.38545 1.48527 1.55162 Alpha virt. eigenvalues -- 1.67219 1.80231 1.80619 1.88276 2.08409 Alpha virt. eigenvalues -- 2.11671 2.28702 2.38763 2.43794 2.60115 Alpha virt. eigenvalues -- 2.66528 2.93003 3.08413 3.87919 3.97901 Alpha virt. eigenvalues -- 4.28490 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.84517 -15.94039 -11.63711 -1.67692 -1.52869 1 1 N 1S -0.00001 0.99493 -0.00011 -0.04410 -0.19416 2 2S 0.00000 0.02519 0.00037 0.09235 0.41443 3 2PX -0.00003 -0.00015 0.00002 0.01951 -0.01360 4 2PY -0.00002 -0.00013 -0.00001 0.01761 -0.01400 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00199 0.00068 0.08800 0.43956 7 3PX -0.00001 -0.00013 -0.00014 0.01425 -0.00793 8 3PY -0.00012 -0.00019 0.00051 0.00560 -0.00270 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00352 -0.00021 0.00531 0.01344 11 4YY -0.00001 -0.00358 -0.00046 0.00618 0.00923 12 4ZZ -0.00003 -0.00349 0.00013 0.00161 0.01600 13 4XY -0.00003 -0.00007 -0.00040 0.00410 -0.00401 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 -0.00001 0.99574 -0.11874 -0.01272 17 2S 0.00040 0.00007 0.02597 0.23191 0.02421 18 2PX -0.00025 -0.00013 0.00016 0.17441 -0.11232 19 2PY 0.00000 -0.00023 -0.00098 -0.03025 -0.06082 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00030 0.00081 -0.00635 0.06349 0.01246 22 3PX -0.00061 -0.00016 0.00221 -0.02478 -0.00165 23 3PY 0.00001 -0.00055 -0.00017 0.01129 0.00069 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00093 0.00000 -0.00098 0.03202 -0.00653 26 4YY -0.00004 0.00006 -0.00199 -0.01360 0.01936 27 4ZZ 0.00000 -0.00008 -0.00245 -0.01810 -0.00070 28 4XY 0.00009 0.00006 -0.00028 -0.00446 0.01331 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99473 0.00001 -0.00044 -0.18811 0.05989 32 2S 0.02093 0.00001 0.00035 0.42094 -0.13441 33 2PX -0.00179 0.00003 -0.00040 -0.14468 0.02795 34 2PY 0.00004 0.00001 0.00009 0.00380 -0.01500 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00455 -0.00018 -0.00150 0.35562 -0.12389 37 3PX -0.00005 0.00007 0.00114 -0.05299 0.01234 38 3PY 0.00004 0.00015 0.00003 -0.00403 -0.00546 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00339 -0.00001 0.00014 0.01957 -0.00479 41 4YY -0.00387 0.00001 -0.00005 -0.00176 -0.00038 42 4ZZ -0.00420 -0.00002 0.00012 -0.00203 0.00139 43 4XY -0.00004 -0.00003 -0.00019 -0.00002 0.00235 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00002 -0.00005 -0.00010 0.02498 0.01135 47 2S -0.00019 0.00005 0.00231 -0.01554 0.00095 48 5 H 1S 0.00002 0.00031 -0.00011 0.01926 0.11351 49 2S -0.00005 0.00034 0.00030 -0.00208 -0.00764 50 6 H 1S -0.00001 0.00033 0.00002 0.02247 0.10962 51 2S -0.00006 0.00034 0.00035 -0.00343 -0.00849 52 7 H 1S 0.00002 0.00031 -0.00011 0.01926 0.11351 53 2S -0.00005 0.00034 0.00030 -0.00208 -0.00764 6 7 8 9 10 O O O O O Eigenvalues -- -1.11332 -1.01054 -0.99899 -0.93419 -0.89717 1 1 N 1S 0.02637 -0.00012 0.00000 -0.00733 -0.00253 2 2S -0.05783 0.00007 0.00000 0.01482 0.00704 3 2PX 0.07600 0.45558 0.00000 -0.03590 0.16451 4 2PY 0.26297 -0.08159 0.00000 0.36952 -0.02860 5 2PZ 0.00000 0.00000 0.50110 0.00000 0.00000 6 3S -0.09000 0.01271 0.00000 0.04195 0.00176 7 3PX 0.04596 0.30788 0.00000 -0.02698 0.11543 8 3PY 0.14880 -0.05706 0.00000 0.27126 -0.01815 9 3PZ 0.00000 0.00000 0.33398 0.00000 0.00000 10 4XX -0.00590 0.00068 0.00000 -0.00204 -0.00434 11 4YY 0.00973 0.02278 0.00000 -0.00545 0.01281 12 4ZZ -0.00805 -0.02546 0.00000 0.00283 -0.00899 13 4XY 0.01604 -0.01221 0.00000 0.02133 -0.00983 14 4XZ 0.00000 0.00000 -0.03504 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00285 0.00000 0.00000 16 2 C 1S -0.14610 -0.01442 0.00000 0.03610 0.02530 17 2S 0.31787 0.03550 0.00000 -0.08539 -0.07815 18 2PX -0.19082 0.04220 0.00000 -0.07882 -0.34643 19 2PY 0.05886 -0.18331 0.00000 -0.31876 0.12423 20 2PZ 0.00000 0.00000 0.08601 0.00000 0.00000 21 3S 0.26320 -0.02031 0.00000 -0.10941 0.01758 22 3PX -0.08617 -0.00244 0.00000 0.04775 -0.09418 23 3PY 0.03839 -0.02898 0.00000 -0.09906 0.05774 24 3PZ 0.00000 0.00000 0.01907 0.00000 0.00000 25 4XX 0.00586 -0.00942 0.00000 -0.00509 -0.01433 26 4YY 0.01895 0.01209 0.00000 0.00795 0.02385 27 4ZZ -0.01171 -0.00211 0.00000 0.00258 0.00573 28 4XY -0.00697 0.00031 0.00000 0.01566 -0.00239 29 4XZ 0.00000 0.00000 -0.00203 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00847 0.00000 0.00000 31 3 O 1S 0.07370 0.03203 0.00000 -0.03227 -0.07330 32 2S -0.17476 -0.08054 0.00000 0.08131 0.16907 33 2PX -0.11717 -0.09799 0.00000 0.14305 0.48734 34 2PY 0.02601 -0.13655 0.00000 -0.27012 0.03096 35 2PZ 0.00000 0.00000 0.05792 0.00000 0.00000 36 3S -0.20220 -0.08919 0.00000 0.10095 0.34328 37 3PX -0.05244 -0.05142 0.00000 0.07369 0.24103 38 3PY 0.01076 -0.07393 0.00000 -0.15200 0.01465 39 3PZ 0.00000 0.00000 0.03457 0.00000 0.00000 40 4XX 0.00375 0.00577 0.00000 -0.00593 -0.03439 41 4YY -0.00499 -0.00497 0.00000 0.00356 0.00953 42 4ZZ -0.00072 -0.00378 0.00000 0.00381 0.00709 43 4XY -0.00303 0.01065 0.00000 0.02277 -0.00476 44 4XZ 0.00000 0.00000 -0.00722 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00023 0.00000 0.00000 46 4 H 1S 0.18870 -0.06500 0.00000 -0.13897 0.12813 47 2S 0.04165 -0.03540 0.00000 -0.05240 0.06756 48 5 H 1S -0.04915 -0.13678 0.21651 0.00326 -0.05265 49 2S -0.00982 -0.03133 0.05408 0.00252 -0.01928 50 6 H 1S -0.09314 0.18302 0.00000 -0.16071 0.07734 51 2S -0.01495 0.03358 0.00000 -0.03947 0.04055 52 7 H 1S -0.04915 -0.13678 -0.21651 0.00326 -0.05265 53 2S -0.00982 -0.03133 -0.05408 0.00252 -0.01928 11 12 13 14 15 O O V V V Eigenvalues -- -0.77978 -0.71182 -0.09412 -0.04811 0.02681 1 1 N 1S 0.00000 -0.03634 0.00000 -0.12799 0.00000 2 2S 0.00000 0.07556 0.00000 0.17654 0.00000 3 2PX 0.00000 0.15484 0.00000 -0.09105 0.00000 4 2PY 0.00000 0.22443 0.00000 -0.06736 0.00000 5 2PZ -0.09913 0.00000 -0.02148 0.00000 -0.35463 6 3S 0.00000 0.23530 0.00000 1.85260 0.00000 7 3PX 0.00000 0.13779 0.00000 -0.21916 0.00000 8 3PY 0.00000 0.20974 0.00000 -0.19032 0.00000 9 3PZ -0.06772 0.00000 0.02835 0.00000 -1.06908 10 4XX 0.00000 -0.00472 0.00000 -0.02351 0.00000 11 4YY 0.00000 0.00438 0.00000 -0.02560 0.00000 12 4ZZ 0.00000 -0.00301 0.00000 -0.02917 0.00000 13 4XY 0.00000 0.00493 0.00000 0.00007 0.00000 14 4XZ 0.01464 0.00000 0.02443 0.00000 -0.01449 15 4YZ 0.00812 0.00000 0.02858 0.00000 0.00391 16 2 C 1S 0.00000 0.02427 0.00000 0.01517 0.00000 17 2S 0.00000 -0.04440 0.00000 0.01357 0.00000 18 2PX 0.00000 0.05614 0.00000 0.02496 0.00000 19 2PY 0.00000 -0.09282 0.00000 0.09145 0.00000 20 2PZ 0.35033 0.00000 0.44413 0.00000 0.03016 21 3S 0.00000 -0.14479 0.00000 -0.24046 0.00000 22 3PX 0.00000 0.06704 0.00000 0.01498 0.00000 23 3PY 0.00000 0.03199 0.00000 0.18402 0.00000 24 3PZ 0.19795 0.00000 0.66907 0.00000 0.23452 25 4XX 0.00000 0.00155 0.00000 0.00289 0.00000 26 4YY 0.00000 -0.00032 0.00000 0.01057 0.00000 27 4ZZ 0.00000 0.00026 0.00000 -0.00610 0.00000 28 4XY 0.00000 0.06566 0.00000 -0.00417 0.00000 29 4XZ 0.03899 0.00000 -0.03917 0.00000 -0.00278 30 4YZ -0.00462 0.00000 -0.00093 0.00000 0.01502 31 3 O 1S 0.00000 -0.00250 0.00000 -0.01054 0.00000 32 2S 0.00000 0.01652 0.00000 0.02239 0.00000 33 2PX 0.00000 0.03216 0.00000 -0.02305 0.00000 34 2PY 0.00000 0.56373 0.00000 -0.08573 0.00000 35 2PZ 0.49063 0.00000 -0.39998 0.00000 -0.02982 36 3S 0.00000 -0.01617 0.00000 0.10658 0.00000 37 3PX 0.00000 0.02841 0.00000 -0.06425 0.00000 38 3PY 0.00000 0.40118 0.00000 -0.11244 0.00000 39 3PZ 0.32931 0.00000 -0.52304 0.00000 -0.09020 40 4XX 0.00000 0.00184 0.00000 0.00565 0.00000 41 4YY 0.00000 0.00282 0.00000 -0.00227 0.00000 42 4ZZ 0.00000 0.00396 0.00000 -0.00408 0.00000 43 4XY 0.00000 -0.02713 0.00000 0.00167 0.00000 44 4XZ -0.04532 0.00000 0.00361 0.00000 0.00370 45 4YZ 0.00027 0.00000 0.00119 0.00000 0.00460 46 4 H 1S 0.00000 -0.15738 0.00000 0.05732 0.00000 47 2S 0.00000 -0.15163 0.00000 0.01006 0.00000 48 5 H 1S -0.05670 -0.03823 -0.08620 -0.05826 0.09569 49 2S -0.03691 -0.02463 -0.17045 -0.96710 1.40540 50 6 H 1S 0.00000 -0.02261 0.00000 -0.04985 0.00000 51 2S 0.00000 -0.04988 0.00000 -0.68590 0.00000 52 7 H 1S 0.05670 -0.03823 0.08620 -0.05826 -0.09569 53 2S 0.03691 -0.02463 0.17045 -0.96710 -1.40540 16 17 18 19 20 V V V V V Eigenvalues -- 0.02919 0.03447 0.13944 0.19339 0.49561 1 1 N 1S 0.02837 0.02481 -0.03698 -0.01851 0.00000 2 2S -0.05436 -0.05209 0.06515 0.04736 0.00000 3 2PX -0.28599 0.04266 0.09773 0.18593 0.00000 4 2PY 0.06237 -0.28600 0.21585 0.06945 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00788 6 3S -0.33297 -0.18627 0.53447 0.03557 0.00000 7 3PX -0.80107 0.22049 0.51209 0.66742 0.00000 8 3PY 0.13922 -0.87866 0.71888 0.11846 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09116 10 4XX -0.00182 -0.01044 -0.00200 -0.01090 0.00000 11 4YY 0.02592 0.01513 -0.03878 0.01339 0.00000 12 4ZZ -0.01475 0.00046 0.02434 -0.00311 0.00000 13 4XY -0.00169 0.03149 -0.01747 -0.04537 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.05022 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00771 16 2 C 1S -0.06965 -0.11801 0.00715 0.04260 0.00000 17 2S 0.11980 0.17774 -0.05270 0.01471 0.00000 18 2PX -0.15954 -0.21020 0.12077 -0.03908 0.00000 19 2PY 0.01846 -0.08411 0.48681 0.31626 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -1.02023 21 3S 0.92957 1.68806 0.62936 -1.53845 0.00000 22 3PX -0.51446 -0.47578 1.02387 -2.10778 0.00000 23 3PY 0.16532 0.02751 1.25393 0.94074 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 1.08010 25 4XX 0.01482 -0.01399 -0.01454 0.00216 0.00000 26 4YY -0.01553 -0.00525 0.01541 -0.00060 0.00000 27 4ZZ 0.00205 0.01476 -0.00421 -0.01703 0.00000 28 4XY 0.00638 -0.00181 0.00285 -0.00374 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01474 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 31 3 O 1S -0.00068 0.01635 0.04733 -0.10337 0.00000 32 2S -0.03000 -0.02866 -0.01470 0.03521 0.00000 33 2PX 0.00849 0.11311 0.04521 -0.13013 0.00000 34 2PY 0.02510 0.01076 -0.18388 -0.07901 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01905 36 3S 0.15973 -0.15351 -0.99548 2.33389 0.00000 37 3PX -0.01298 0.17285 0.34694 -0.89801 0.00000 38 3PY -0.00565 0.01194 -0.44706 -0.15882 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07613 40 4XX -0.01292 -0.00036 0.00179 -0.00081 0.00000 41 4YY -0.00980 -0.00268 0.04348 -0.07216 0.00000 42 4ZZ -0.00666 0.01303 0.03363 -0.08094 0.00000 43 4XY -0.00096 0.00584 -0.00802 -0.01309 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.08473 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00840 46 4 H 1S -0.06709 -0.06892 0.01185 0.07608 0.00000 47 2S -1.11240 -1.28173 -1.03132 -1.26578 0.00000 48 5 H 1S -0.05398 0.02394 0.06875 -0.00221 -0.20760 49 2S -0.62014 0.25049 0.27563 0.33405 -0.01544 50 6 H 1S 0.10409 -0.11055 -0.03440 0.10161 0.00000 51 2S 1.33525 -1.09035 0.13105 -0.24653 0.00000 52 7 H 1S -0.05398 0.02394 0.06875 -0.00221 0.20760 53 2S -0.62014 0.25049 0.27563 0.33405 0.01544 21 22 23 24 25 V V V V V Eigenvalues -- 0.55152 0.57433 0.65290 0.67686 0.73458 1 1 N 1S 0.00449 -0.00663 0.00000 -0.01467 -0.00793 2 2S 0.02134 -0.05786 0.00000 0.36861 0.08236 3 2PX -0.11962 0.12955 0.00000 0.38714 0.16673 4 2PY -0.37441 -0.13887 0.00000 0.53791 -0.04444 5 2PZ 0.00000 0.00000 -0.37473 0.00000 0.00000 6 3S -0.75636 0.54274 0.00000 -1.12768 -0.13188 7 3PX -0.34138 -0.26221 0.00000 -1.29410 -0.60895 8 3PY 0.12263 0.51004 0.00000 -1.49817 0.01430 9 3PZ 0.00000 0.00000 1.25258 0.00000 0.00000 10 4XX -0.00563 -0.01868 0.00000 0.05138 0.00537 11 4YY -0.08002 0.12140 0.00000 0.09985 0.06216 12 4ZZ 0.04393 -0.12006 0.00000 0.00634 -0.04058 13 4XY -0.14229 -0.05218 0.00000 0.01410 -0.02221 14 4XZ 0.00000 0.00000 0.21313 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01138 0.00000 0.00000 16 2 C 1S -0.04899 -0.02331 0.00000 -0.00242 0.06105 17 2S -0.67734 -0.13054 0.00000 -0.16333 -0.61375 18 2PX 0.34571 0.03777 0.00000 0.35068 -0.88028 19 2PY 0.57401 -0.42500 0.00000 0.33455 0.20970 20 2PZ 0.00000 0.00000 0.23294 0.00000 0.00000 21 3S 1.70439 0.40195 0.00000 1.83693 0.39564 22 3PX -0.25852 0.00708 0.00000 -0.20019 1.19027 23 3PY -1.46580 1.43104 0.00000 -1.62359 -0.79425 24 3PZ 0.00000 0.00000 -0.77743 0.00000 0.00000 25 4XX -0.06767 -0.01101 0.00000 0.02279 0.20877 26 4YY -0.17164 -0.08191 0.00000 0.07608 -0.09646 27 4ZZ 0.02500 0.02791 0.00000 -0.01341 -0.10334 28 4XY -0.02338 0.05180 0.00000 0.11451 -0.00199 29 4XZ 0.00000 0.00000 -0.01084 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.11052 0.00000 0.00000 31 3 O 1S 0.02236 0.00437 0.00000 0.02697 -0.04249 32 2S -0.13880 -0.03195 0.00000 -0.01148 0.14055 33 2PX -0.00557 -0.00190 0.00000 -0.01124 -0.37526 34 2PY 0.06981 -0.26777 0.00000 -0.02672 0.04311 35 2PZ 0.00000 0.00000 0.04703 0.00000 0.00000 36 3S -0.31174 -0.02608 0.00000 -0.64860 -0.50692 37 3PX 0.31218 0.03478 0.00000 0.51428 -0.21105 38 3PY 0.22718 -0.19439 0.00000 0.17760 0.10854 39 3PZ 0.00000 0.00000 0.15367 0.00000 0.00000 40 4XX -0.04022 -0.00018 0.00000 0.00533 -0.22655 41 4YY -0.04444 -0.01852 0.00000 -0.02214 0.06475 42 4ZZ 0.00182 0.00172 0.00000 0.03023 0.08558 43 4XY -0.05126 0.00764 0.00000 -0.06696 0.00429 44 4XZ 0.00000 0.00000 -0.01912 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.03748 0.00000 0.00000 46 4 H 1S -0.25691 -0.53614 0.00000 -0.09442 0.05219 47 2S 0.33373 -0.44231 0.00000 0.50147 0.56967 48 5 H 1S -0.01275 -0.27942 -0.63715 -0.40031 -0.17540 49 2S -0.17917 0.15151 0.15982 -0.16041 0.01017 50 6 H 1S 0.25108 0.46567 0.00000 -0.19009 0.02088 51 2S -0.21217 -0.08940 0.00000 -0.11289 -0.04973 52 7 H 1S -0.01275 -0.27942 0.63715 -0.40031 -0.17540 53 2S -0.17917 0.15151 -0.15982 -0.16041 0.01017 26 27 28 29 30 V V V V V Eigenvalues -- 0.77758 0.85408 0.85455 0.86072 0.88341 1 1 N 1S -0.01339 0.00280 0.00000 -0.00477 0.02341 2 2S 0.09795 0.01299 0.00000 0.07691 -0.91985 3 2PX -0.32377 0.12552 0.00000 0.72028 0.43675 4 2PY 0.22748 -0.02574 0.00000 -0.49931 0.44760 5 2PZ 0.00000 0.00000 -0.99667 0.00000 0.00000 6 3S -0.31271 -0.13083 0.00000 -0.10372 1.69423 7 3PX 0.86711 -0.22063 0.00000 -0.84385 -0.88921 8 3PY -0.96931 0.02130 0.00000 0.61149 -0.80544 9 3PZ 0.00000 0.00000 1.48296 0.00000 0.00000 10 4XX -0.12676 0.00797 0.00000 -0.04983 -0.11906 11 4YY -0.00467 -0.01454 0.00000 -0.06228 -0.22585 12 4ZZ 0.14235 -0.00094 0.00000 0.14685 -0.10054 13 4XY 0.03207 -0.04139 0.00000 0.12164 -0.06607 14 4XZ 0.00000 0.00000 -0.12981 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.04125 0.00000 0.00000 16 2 C 1S -0.01229 0.05379 0.00000 -0.00493 -0.02063 17 2S -1.24846 -0.35672 0.00000 -0.04673 -0.41426 18 2PX 0.12734 0.42275 0.00000 0.03839 -0.01407 19 2PY -0.31059 -0.40785 0.00000 -0.05041 0.02060 20 2PZ 0.00000 0.00000 -0.08735 0.00000 0.00000 21 3S 2.30218 1.66458 0.00000 0.04114 1.11827 22 3PX -1.54392 -0.24629 0.00000 -0.29124 -0.02808 23 3PY 1.04907 0.47056 0.00000 0.35656 -0.59252 24 3PZ 0.00000 0.00000 -0.09387 0.00000 0.00000 25 4XX -0.11059 0.18733 0.00000 -0.01660 -0.05771 26 4YY -0.11705 -0.02427 0.00000 -0.01348 -0.02151 27 4ZZ -0.03668 -0.13476 0.00000 0.01016 0.01369 28 4XY 0.01291 -0.12678 0.00000 0.02592 -0.01008 29 4XZ 0.00000 0.00000 0.01457 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00893 0.00000 0.00000 31 3 O 1S -0.01743 0.00113 0.00000 -0.00652 0.00483 32 2S 0.22666 -0.34537 0.00000 -0.02355 0.11907 33 2PX 0.02197 -0.50084 0.00000 -0.05301 0.07799 34 2PY -0.09319 0.02760 0.00000 -0.04233 -0.07672 35 2PZ 0.00000 0.00000 -0.12889 0.00000 0.00000 36 3S 0.18736 0.14898 0.00000 0.24686 -0.43768 37 3PX -0.36323 1.03954 0.00000 -0.02153 -0.09414 38 3PY -0.03471 -0.02734 0.00000 -0.05775 0.18454 39 3PZ 0.00000 0.00000 0.14479 0.00000 0.00000 40 4XX 0.06042 -0.21608 0.00000 -0.01283 0.04361 41 4YY 0.08125 -0.14139 0.00000 -0.00778 0.02518 42 4ZZ 0.09517 -0.11704 0.00000 -0.02138 0.07866 43 4XY 0.03325 0.06797 0.00000 -0.03201 0.00246 44 4XZ 0.00000 0.00000 -0.00149 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.02786 0.00000 0.00000 46 4 H 1S -0.09103 0.64394 0.00000 -0.26069 0.00510 47 2S -1.53280 -1.30745 0.00000 -0.12706 0.06942 48 5 H 1S 0.01850 0.02451 0.43022 0.25251 0.45197 49 2S 0.09644 -0.06690 -1.22812 -0.58923 -0.98781 50 6 H 1S -0.47006 0.10186 0.00000 -0.70639 0.42573 51 2S -0.18399 0.05311 0.00000 1.44797 -0.63702 52 7 H 1S 0.01850 0.02451 -0.43022 0.25251 0.45197 53 2S 0.09644 -0.06690 1.22812 -0.58923 -0.98781 31 32 33 34 35 V V V V V Eigenvalues -- 0.95014 1.05170 1.11085 1.33121 1.38545 1 1 N 1S 0.00928 0.00000 0.00520 -0.12239 0.00000 2 2S -0.14888 0.00000 -0.12517 -1.52331 0.00000 3 2PX -0.25110 0.00000 0.00733 -0.14734 0.00000 4 2PY 0.24872 0.00000 0.03465 -0.16989 0.00000 5 2PZ 0.00000 0.11734 0.00000 0.00000 0.00366 6 3S 0.31062 0.00000 0.66992 4.56675 0.00000 7 3PX 0.88837 0.00000 0.31603 0.60240 0.00000 8 3PY -0.57875 0.00000 0.03099 0.38009 0.00000 9 3PZ 0.00000 -0.12677 0.00000 0.00000 -0.23791 10 4XX -0.24396 0.00000 -0.01721 -0.26387 0.00000 11 4YY 0.06481 0.00000 0.04925 -0.19387 0.00000 12 4ZZ 0.12792 0.00000 -0.05310 -0.31591 0.00000 13 4XY 0.00375 0.00000 0.01170 0.05018 0.00000 14 4XZ 0.00000 0.04237 0.00000 0.00000 -0.06143 15 4YZ 0.00000 -0.03990 0.00000 0.00000 0.69335 16 2 C 1S 0.02366 0.00000 0.00434 0.01672 0.00000 17 2S 0.53903 0.00000 -0.12635 0.07118 0.00000 18 2PX -0.14174 0.00000 0.04360 0.07334 0.00000 19 2PY 0.20626 0.00000 -0.23767 0.16075 0.00000 20 2PZ 0.00000 0.12352 0.00000 0.00000 0.02611 21 3S -0.79720 0.00000 0.43344 -2.17543 0.00000 22 3PX -0.24953 0.00000 -0.24826 -0.42317 0.00000 23 3PY -0.06425 0.00000 1.55247 1.21156 0.00000 24 3PZ 0.00000 -0.53946 0.00000 0.00000 -0.07854 25 4XX 0.25154 0.00000 0.04662 -0.03263 0.00000 26 4YY -0.14736 0.00000 -0.04723 0.16690 0.00000 27 4ZZ 0.02558 0.00000 -0.02297 -0.19562 0.00000 28 4XY 0.09812 0.00000 0.17081 -0.00874 0.00000 29 4XZ 0.00000 -0.06833 0.00000 0.00000 -0.32993 30 4YZ 0.00000 -0.01656 0.00000 0.00000 -0.44548 31 3 O 1S -0.01652 0.00000 -0.00265 -0.03854 0.00000 32 2S -0.22204 0.00000 0.04332 -0.53560 0.00000 33 2PX -0.46654 0.00000 -0.03333 0.04455 0.00000 34 2PY -0.14488 0.00000 0.85359 0.00327 0.00000 35 2PZ 0.00000 -0.95682 0.00000 0.00000 0.05126 36 3S 0.67786 0.00000 0.03549 1.96101 0.00000 37 3PX 0.63468 0.00000 0.03359 -0.56842 0.00000 38 3PY 0.07328 0.00000 -1.51698 -0.21628 0.00000 39 3PZ 0.00000 1.25401 0.00000 0.00000 0.11515 40 4XX -0.18050 0.00000 -0.00997 -0.14331 0.00000 41 4YY -0.08130 0.00000 0.02822 0.04115 0.00000 42 4ZZ -0.10266 0.00000 -0.00578 -0.35744 0.00000 43 4XY -0.03897 0.00000 -0.10017 -0.00133 0.00000 44 4XZ 0.00000 0.04023 0.00000 0.00000 0.15592 45 4YZ 0.00000 -0.00850 0.00000 0.00000 -0.17426 46 4 H 1S -0.66713 0.00000 -0.13925 -0.01835 0.00000 47 2S 0.79510 0.00000 -0.81184 -0.34246 0.00000 48 5 H 1S 0.24133 -0.06055 0.07251 -0.47115 0.11264 49 2S 0.05588 0.22177 0.03608 -0.33721 0.05788 50 6 H 1S -0.10464 0.00000 0.08709 -0.53220 0.00000 51 2S -0.52941 0.00000 -0.26687 -0.53074 0.00000 52 7 H 1S 0.24133 0.06055 0.07251 -0.47115 -0.11264 53 2S 0.05588 -0.22177 0.03608 -0.33721 -0.05788 36 37 38 39 40 V V V V V Eigenvalues -- 1.48527 1.55162 1.67219 1.80231 1.80619 1 1 N 1S 0.04273 0.00000 -0.04227 -0.07555 0.00000 2 2S 0.46570 0.00000 -0.34530 -0.13771 0.00000 3 2PX -0.00984 0.00000 0.09093 0.09121 0.00000 4 2PY 0.12178 0.00000 -0.06471 0.22040 0.00000 5 2PZ 0.00000 0.06455 0.00000 0.00000 -0.09247 6 3S -1.29221 0.00000 1.33874 1.57436 0.00000 7 3PX 0.45765 0.00000 -0.23046 0.42288 0.00000 8 3PY -0.41273 0.00000 0.53021 -0.11268 0.00000 9 3PZ 0.00000 -0.28104 0.00000 0.00000 0.38819 10 4XX 0.01989 0.00000 -0.79236 0.13656 0.00000 11 4YY 0.15852 0.00000 0.31315 -0.39278 0.00000 12 4ZZ 0.06076 0.00000 0.32723 0.04950 0.00000 13 4XY 0.06366 0.00000 -0.23278 -0.29591 0.00000 14 4XZ 0.00000 0.02639 0.00000 0.00000 -0.00790 15 4YZ 0.00000 0.06790 0.00000 0.00000 0.55687 16 2 C 1S -0.04006 0.00000 0.01624 -0.00592 0.00000 17 2S -0.27373 0.00000 0.39338 0.34785 0.00000 18 2PX -0.10946 0.00000 0.05850 -0.21846 0.00000 19 2PY -0.12167 0.00000 -0.06427 -0.03616 0.00000 20 2PZ 0.00000 -0.20580 0.00000 0.00000 -0.08467 21 3S -2.10429 0.00000 -1.15646 -1.55458 0.00000 22 3PX -2.54985 0.00000 1.14853 -0.81962 0.00000 23 3PY 0.44029 0.00000 -0.09279 1.45923 0.00000 24 3PZ 0.00000 0.21034 0.00000 0.00000 -0.21692 25 4XX -0.22096 0.00000 0.08975 -0.13455 0.00000 26 4YY 0.19155 0.00000 -0.33024 -0.10901 0.00000 27 4ZZ 0.04999 0.00000 0.24521 0.25818 0.00000 28 4XY 0.11287 0.00000 0.05855 -0.48836 0.00000 29 4XZ 0.00000 0.54850 0.00000 0.00000 0.21708 30 4YZ 0.00000 -0.47762 0.00000 0.00000 0.19135 31 3 O 1S -0.10608 0.00000 0.02103 -0.03434 0.00000 32 2S -1.72929 0.00000 -0.06814 -0.47054 0.00000 33 2PX 0.23428 0.00000 0.22789 -0.01473 0.00000 34 2PY -0.01862 0.00000 0.02095 0.28945 0.00000 35 2PZ 0.00000 -0.15151 0.00000 0.00000 -0.10023 36 3S 5.64816 0.00000 -0.47839 1.96229 0.00000 37 3PX -1.80397 0.00000 -0.10541 -0.57200 0.00000 38 3PY 0.04147 0.00000 -0.04694 -0.51181 0.00000 39 3PZ 0.00000 -0.11488 0.00000 0.00000 0.12311 40 4XX -0.59315 0.00000 0.00393 -0.08201 0.00000 41 4YY -0.34289 0.00000 -0.27856 -0.20876 0.00000 42 4ZZ -0.37520 0.00000 0.32555 -0.02028 0.00000 43 4XY -0.03926 0.00000 -0.02851 0.40471 0.00000 44 4XZ 0.00000 -0.44336 0.00000 0.00000 -0.17685 45 4YZ 0.00000 -0.23337 0.00000 0.00000 0.75176 46 4 H 1S -0.01062 0.00000 0.54123 -0.51597 0.00000 47 2S -0.56678 0.00000 0.42732 -0.37288 0.00000 48 5 H 1S 0.25051 0.07050 -0.21537 -0.25002 -0.06881 49 2S 0.17881 0.09702 -0.06932 0.00662 -0.11008 50 6 H 1S 0.11197 0.00000 -0.11305 -0.38854 0.00000 51 2S -0.03806 0.00000 0.05550 -0.10924 0.00000 52 7 H 1S 0.25051 -0.07050 -0.21537 -0.25002 0.06881 53 2S 0.17881 -0.09702 -0.06932 0.00662 0.11008 41 42 43 44 45 V V V V V Eigenvalues -- 1.88276 2.08409 2.11671 2.28702 2.38763 1 1 N 1S 0.03131 -0.01583 0.00000 -0.00031 0.00000 2 2S 0.47455 0.09834 0.00000 -0.11572 0.00000 3 2PX 0.15234 0.05496 0.00000 -0.01821 0.00000 4 2PY 0.03332 0.08318 0.00000 -0.03255 0.00000 5 2PZ 0.00000 0.00000 -0.03491 0.00000 -0.05541 6 3S -1.40184 -0.00377 0.00000 0.25716 0.00000 7 3PX -0.63166 -0.24414 0.00000 -0.66024 0.00000 8 3PY -0.16846 -0.30395 0.00000 0.54194 0.00000 9 3PZ 0.00000 0.00000 0.66098 0.00000 -0.60439 10 4XX -0.47239 0.13934 0.00000 -0.30469 0.00000 11 4YY 0.43227 -0.37960 0.00000 -0.35941 0.00000 12 4ZZ 0.13820 0.20150 0.00000 0.67253 0.00000 13 4XY -0.14316 -0.32560 0.00000 0.56457 0.00000 14 4XZ 0.00000 0.00000 -0.35545 0.00000 1.12400 15 4YZ 0.00000 0.00000 0.43410 0.00000 0.22866 16 2 C 1S -0.02725 -0.00211 0.00000 0.06468 0.00000 17 2S -0.11833 0.20128 0.00000 0.02627 0.00000 18 2PX 0.08229 -0.10653 0.00000 -0.09394 0.00000 19 2PY 0.15384 -0.34476 0.00000 0.06160 0.00000 20 2PZ 0.00000 0.00000 -0.02755 0.00000 -0.03769 21 3S 1.45982 -0.17719 0.00000 -0.27297 0.00000 22 3PX 0.63411 0.13415 0.00000 0.33609 0.00000 23 3PY -0.81731 -0.35798 0.00000 -0.09175 0.00000 24 3PZ 0.00000 0.00000 -0.32482 0.00000 0.10502 25 4XX 0.10326 -0.00223 0.00000 -0.60801 0.00000 26 4YY 0.14292 -0.42558 0.00000 0.39470 0.00000 27 4ZZ -0.25646 0.45209 0.00000 0.41658 0.00000 28 4XY -0.10789 0.10555 0.00000 -0.01885 0.00000 29 4XZ 0.00000 0.00000 0.09298 0.00000 0.04514 30 4YZ 0.00000 0.00000 0.73003 0.00000 0.28869 31 3 O 1S 0.03128 0.00152 0.00000 0.01094 0.00000 32 2S 0.25237 -0.05364 0.00000 0.41795 0.00000 33 2PX 0.12239 0.00907 0.00000 -0.43353 0.00000 34 2PY 0.09497 -0.09748 0.00000 0.08384 0.00000 35 2PZ 0.00000 0.00000 -0.06580 0.00000 0.00600 36 3S -1.44436 0.05113 0.00000 -0.56449 0.00000 37 3PX 0.34838 -0.03889 0.00000 0.29295 0.00000 38 3PY 0.01165 0.22273 0.00000 -0.08903 0.00000 39 3PZ 0.00000 0.00000 0.16713 0.00000 -0.03094 40 4XX 0.11116 -0.06384 0.00000 -0.01063 0.00000 41 4YY 0.59571 0.57464 0.00000 0.23757 0.00000 42 4ZZ -0.50421 -0.51909 0.00000 0.09827 0.00000 43 4XY 0.39298 -0.41025 0.00000 0.04220 0.00000 44 4XZ 0.00000 0.00000 -0.21242 0.00000 -0.01460 45 4YZ 0.00000 0.00000 -0.56809 0.00000 -0.19419 46 4 H 1S -0.15778 0.41767 0.00000 0.04071 0.00000 47 2S 0.34045 0.10559 0.00000 0.16044 0.00000 48 5 H 1S 0.17973 -0.16730 -0.35898 -0.39205 0.75521 49 2S -0.04240 -0.01648 -0.09043 -0.04214 -0.05976 50 6 H 1S 0.19749 -0.11481 0.00000 0.77641 0.00000 51 2S 0.11877 -0.04389 0.00000 0.06752 0.00000 52 7 H 1S 0.17973 -0.16730 0.35898 -0.39205 -0.75521 53 2S -0.04240 -0.01648 0.09043 -0.04214 0.05976 46 47 48 49 50 V V V V V Eigenvalues -- 2.43794 2.60115 2.66528 2.93003 3.08413 1 1 N 1S 0.03541 0.06661 0.00000 0.05144 -0.01484 2 2S 0.35217 0.16329 0.00000 -0.05472 0.06141 3 2PX 0.00809 -0.02372 0.00000 -0.03851 0.00859 4 2PY 0.04478 -0.08749 0.00000 -0.08351 0.00142 5 2PZ 0.00000 0.00000 -0.00136 0.00000 0.00000 6 3S -1.28395 -1.39963 0.00000 -0.40572 0.12935 7 3PX -0.91421 -0.40305 0.00000 -0.14475 0.07490 8 3PY -0.55259 -0.82754 0.00000 -0.34323 -0.01426 9 3PZ 0.00000 0.00000 0.05642 0.00000 0.00000 10 4XX -0.07122 0.03639 0.00000 0.32042 -0.09025 11 4YY -0.59314 0.12092 0.00000 -0.39904 -0.03293 12 4ZZ 0.76625 0.13888 0.00000 0.38274 -0.02688 13 4XY -0.08812 -0.89241 0.00000 -0.20870 -0.00210 14 4XZ 0.00000 0.00000 -0.04260 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.11089 0.00000 0.00000 16 2 C 1S -0.11525 -0.01151 0.00000 -0.02380 -0.07148 17 2S 0.05944 0.01475 0.00000 0.09024 -1.43149 18 2PX -0.10553 -0.17298 0.00000 0.02422 -1.41337 19 2PY -0.22609 -0.22186 0.00000 0.02674 0.07347 20 2PZ 0.00000 0.00000 0.30215 0.00000 0.00000 21 3S 1.55244 1.43110 0.00000 0.54165 -1.40530 22 3PX 0.10524 -0.20431 0.00000 -0.25689 -0.88920 23 3PY -0.87101 -0.99261 0.00000 0.21049 0.21676 24 3PZ 0.00000 0.00000 0.25908 0.00000 0.00000 25 4XX 0.39584 -0.63196 0.00000 0.15540 -0.75392 26 4YY 0.16449 0.84967 0.00000 -0.13479 0.28900 27 4ZZ -0.95275 -0.19154 0.00000 -0.12098 0.34878 28 4XY -0.14057 0.21254 0.00000 1.14606 0.15282 29 4XZ 0.00000 0.00000 0.98719 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01722 0.00000 0.00000 31 3 O 1S 0.00562 0.01734 0.00000 0.01520 -0.04488 32 2S -0.20840 0.56517 0.00000 -0.08464 -0.65912 33 2PX 0.33880 -0.41941 0.00000 0.02650 -0.37648 34 2PY -0.01340 -0.03490 0.00000 -0.06498 0.02615 35 2PZ 0.00000 0.00000 -0.02373 0.00000 0.00000 36 3S -0.36588 -0.98949 0.00000 0.01175 3.01986 37 3PX -0.04523 0.50853 0.00000 -0.01221 -1.81327 38 3PY 0.21792 0.29874 0.00000 -0.42553 0.06322 39 3PZ 0.00000 0.00000 -0.47959 0.00000 0.00000 40 4XX 0.03727 0.00861 0.00000 0.08370 1.54681 41 4YY -0.17113 0.06172 0.00000 -0.02494 -0.67217 42 4ZZ -0.00954 0.27111 0.00000 0.05941 -0.67937 43 4XY -0.32242 -0.20429 0.00000 0.90232 -0.11676 44 4XZ 0.00000 0.00000 1.05709 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.08920 0.00000 0.00000 46 4 H 1S -0.27584 -0.12814 0.00000 0.35939 0.07711 47 2S 0.21430 0.21615 0.00000 -0.42722 -0.16630 48 5 H 1S -0.26430 0.12290 -0.03201 -0.14370 0.00784 49 2S -0.05165 -0.09782 -0.04037 0.05413 -0.00845 50 6 H 1S 0.43979 -0.44553 0.00000 0.01713 0.00527 51 2S -0.03998 0.12431 0.00000 -0.06762 -0.00233 52 7 H 1S -0.26430 0.12290 0.03201 -0.14370 0.00784 53 2S -0.05165 -0.09782 0.04037 0.05413 -0.00845 51 52 53 V V V Eigenvalues -- 3.87919 3.97901 4.28490 1 1 N 1S -0.47878 -0.03124 0.12444 2 2S 0.94242 0.06243 -0.32271 3 2PX -0.01518 -0.01809 0.03928 4 2PY -0.02170 0.05004 0.07462 5 2PZ 0.00000 0.00000 0.00000 6 3S 3.80879 0.48842 -1.04873 7 3PX 0.10561 0.37446 0.12769 8 3PY 0.10485 -0.12609 -0.03600 9 3PZ 0.00000 0.00000 0.00000 10 4XX -1.51388 -0.06621 0.45417 11 4YY -1.49358 -0.16194 0.59776 12 4ZZ -1.56796 -0.05151 0.32729 13 4XY 0.03564 0.00834 0.17768 14 4XZ 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 16 2 C 1S -0.11787 0.03220 -0.45216 17 2S 0.86439 -0.46565 2.77207 18 2PX -0.03390 0.06287 -0.28758 19 2PY -0.02271 -0.05296 0.05209 20 2PZ 0.00000 0.00000 0.00000 21 3S -0.24783 -2.27972 0.64252 22 3PX 0.15149 -1.57015 -0.78295 23 3PY 0.41173 0.62204 0.22784 24 3PZ 0.00000 0.00000 0.00000 25 4XX -0.56891 0.32886 -2.10460 26 4YY -0.35906 0.19300 -1.78578 27 4ZZ -0.45852 0.27757 -1.59614 28 4XY 0.21108 0.06168 -0.03955 29 4XZ 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 31 3 O 1S 0.02156 -0.53562 -0.08816 32 2S 0.12706 -0.26050 -0.03041 33 2PX -0.12800 0.28526 -0.24189 34 2PY -0.00273 -0.00192 0.02519 35 2PZ 0.00000 0.00000 0.00000 36 3S -0.24828 6.12595 1.54670 37 3PX 0.05562 -1.28836 -0.68899 38 3PY -0.10250 -0.08130 0.00874 39 3PZ 0.00000 0.00000 0.00000 40 4XX 0.08041 -1.58495 0.09773 41 4YY 0.03901 -1.84868 -0.31976 42 4ZZ 0.14079 -1.81983 -0.37992 43 4XY 0.05577 0.05907 -0.02636 44 4XZ 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 46 4 H 1S 0.12674 -0.00136 0.17189 47 2S -0.18245 -0.34867 -0.60396 48 5 H 1S 0.10173 -0.00462 0.01823 49 2S -0.52450 0.03981 0.11183 50 6 H 1S 0.08247 -0.02458 -0.02032 51 2S -0.53266 -0.18162 0.09786 52 7 H 1S 0.10173 -0.00462 0.01823 53 2S -0.52450 0.03981 0.11183 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06322 2 2S -0.12774 0.38047 3 2PX -0.00439 0.00824 0.53244 4 2PY -0.00408 0.00568 0.00026 0.52808 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52185 6 3S -0.20488 0.42773 0.05981 0.07790 0.00000 7 3PX -0.00630 0.01243 0.37087 0.00997 0.00000 8 3PY -0.01109 0.02105 0.01043 0.38349 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.34814 10 4XX -0.01262 0.01179 -0.00318 -0.00678 0.00000 11 4YY -0.01106 0.00817 0.02819 -0.00143 0.00000 12 4ZZ -0.01350 0.01381 -0.02889 0.00078 0.00000 13 4XY 0.00128 -0.00319 -0.01166 0.02923 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03802 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00447 16 2 C 1S 0.00505 -0.00975 -0.02635 -0.04220 0.00000 17 2S -0.00808 0.01582 0.05572 0.09031 0.00000 18 2PX 0.01673 -0.03754 -0.07163 -0.11120 0.00000 19 2PY 0.03977 -0.08457 -0.12258 -0.22284 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01674 21 3S 0.01711 -0.03324 -0.00756 -0.00323 0.00000 22 3PX -0.00714 0.01424 -0.02990 0.02502 0.00000 23 3PY -0.00148 0.00090 0.01587 -0.03685 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02013 25 4XX 0.00005 -0.00029 -0.01013 0.00369 0.00000 26 4YY -0.00542 0.01187 0.02002 0.01134 0.00000 27 4ZZ 0.00100 -0.00238 -0.00261 -0.00474 0.00000 28 4XY -0.01002 0.02137 0.01711 0.03694 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00976 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00758 31 3 O 1S -0.00175 0.00401 0.00879 0.00442 0.00000 32 2S 0.00264 -0.00617 -0.02496 -0.00235 0.00000 33 2PX -0.01110 0.02594 0.04653 0.04077 0.00000 34 2PY -0.03025 0.06287 0.08424 0.08815 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03922 36 3S 0.00371 -0.00826 0.00594 -0.02808 0.00000 37 3PX -0.00710 0.01637 0.02558 0.03202 0.00000 38 3PY -0.02364 0.04981 0.07423 0.08463 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03064 40 4XX 0.00044 -0.00117 -0.00359 0.00026 0.00000 41 4YY -0.00024 0.00060 -0.00159 0.00149 0.00000 42 4ZZ -0.00081 0.00167 -0.00038 0.00431 0.00000 43 4XY 0.00053 -0.00119 -0.00242 0.00153 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00175 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 4 H 1S 0.01609 -0.03391 -0.02648 -0.07026 0.00000 47 2S 0.01476 -0.03042 -0.04752 -0.08353 0.00000 48 5 H 1S -0.04472 0.09690 -0.16383 -0.01777 0.22823 49 2S 0.00517 -0.00948 -0.04407 -0.00801 0.06151 50 6 H 1S -0.04525 0.09874 0.18048 -0.21447 0.00000 51 2S 0.00747 -0.01405 0.02915 -0.06710 0.00000 52 7 H 1S -0.04472 0.09690 -0.16383 -0.01777 -0.22823 53 2S 0.00517 -0.00948 -0.04407 -0.00801 -0.06151 6 7 8 9 10 6 3S 0.53271 7 3PX 0.05808 0.26041 8 3PY 0.09178 0.01772 0.28668 9 3PZ 0.00000 0.00000 0.00000 0.23226 10 4XX 0.01143 -0.00238 -0.00478 0.00000 0.00060 11 4YY 0.00969 0.01941 -0.00127 0.00000 0.00013 12 4ZZ 0.01395 -0.01968 0.00104 0.00000 0.00063 13 4XY -0.00192 -0.00793 0.02023 0.00000 -0.00032 14 4XZ 0.00000 0.00000 0.00000 -0.02539 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00301 0.00000 16 2 C 1S 0.00975 -0.01519 -0.01323 0.00000 -0.00091 17 2S -0.02251 0.03163 0.03093 0.00000 0.00085 18 2PX -0.01404 -0.04506 -0.06569 0.00000 0.00394 19 2PY -0.14404 -0.08706 -0.17796 0.00000 -0.00180 20 2PZ 0.00000 0.00000 0.00000 0.01000 0.00000 21 3S -0.10304 -0.01664 -0.03945 0.00000 -0.00047 22 3PX 0.04487 -0.01595 0.03181 0.00000 0.00070 23 3PY 0.00190 0.01348 -0.02756 0.00000 -0.00075 24 3PZ 0.00000 0.00000 0.00000 -0.01407 0.00000 25 4XX -0.00114 -0.00685 0.00162 0.00000 0.00021 26 4YY 0.01212 0.01348 0.00731 0.00000 -0.00007 27 4ZZ -0.00139 -0.00163 -0.00215 0.00000 -0.00014 28 4XY 0.04438 0.01591 0.03390 0.00000 -0.00027 29 4XZ 0.00000 0.00000 0.00000 -0.00664 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00503 0.00000 31 3 O 1S 0.00295 0.00430 -0.00028 0.00000 -0.00054 32 2S 0.00053 -0.01233 0.00752 0.00000 0.00085 33 2PX 0.04656 0.03798 0.04795 0.00000 -0.00466 34 2PY 0.22207 0.09573 0.11225 0.00000 -0.00535 35 2PZ 0.00000 0.00000 0.00000 -0.02776 0.00000 36 3S -0.01013 0.00794 -0.00982 0.00000 -0.00053 37 3PX 0.03006 0.02131 0.03275 0.00000 -0.00235 38 3PY 0.16677 0.07758 0.09691 0.00000 -0.00371 39 3PZ 0.00000 0.00000 0.00000 -0.02151 0.00000 40 4XX -0.00105 -0.00258 -0.00049 0.00000 0.00035 41 4YY 0.00179 -0.00078 0.00183 0.00000 -0.00010 42 4ZZ 0.00311 0.00005 0.00366 0.00000 -0.00009 43 4XY -0.00799 -0.00356 -0.00098 0.00000 0.00032 44 4XZ 0.00000 0.00000 0.00000 0.00132 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 46 4 H 1S -0.10651 -0.02844 -0.08227 0.00000 -0.00080 47 2S -0.08581 -0.04179 -0.07822 0.00000 0.00038 48 5 H 1S 0.09065 -0.11286 -0.01177 0.15230 0.00445 49 2S -0.01756 -0.03151 -0.00760 0.04112 0.00023 50 6 H 1S 0.09789 0.12333 -0.14842 0.00000 0.00473 51 2S -0.03116 0.01709 -0.05208 0.00000 0.00024 52 7 H 1S 0.09065 -0.11286 -0.01177 -0.15230 0.00445 53 2S -0.01756 -0.03151 -0.00760 -0.04112 0.00023 11 12 13 14 15 11 4YY 0.00193 12 4ZZ -0.00126 0.00216 13 4XY -0.00071 0.00052 0.00203 14 4XZ 0.00000 0.00000 0.00000 0.00288 15 4YZ 0.00000 0.00000 0.00000 0.00044 0.00015 16 2 C 1S -0.00566 0.00216 -0.00472 0.00000 0.00000 17 2S 0.00963 -0.00420 0.00848 0.00000 0.00000 18 2PX -0.00923 0.00334 -0.00082 0.00000 0.00000 19 2PY -0.00286 0.00287 -0.01035 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00423 0.00520 21 3S 0.00558 -0.00267 0.00293 0.00000 0.00000 22 3PX -0.00447 0.00294 0.00165 0.00000 0.00000 23 3PY 0.00242 -0.00087 -0.00302 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00446 0.00311 25 4XX -0.00034 0.00050 0.00081 0.00000 0.00000 26 4YY 0.00163 -0.00073 -0.00009 0.00000 0.00000 27 4ZZ -0.00044 0.00013 -0.00047 0.00000 0.00000 28 4XY 0.00041 0.00024 0.00099 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00128 0.00064 30 4YZ 0.00000 0.00000 0.00000 0.00046 -0.00003 31 3 O 1S 0.00011 -0.00042 -0.00046 0.00000 0.00000 32 2S -0.00075 0.00129 0.00119 0.00000 0.00000 33 2PX 0.00320 -0.00085 -0.00594 0.00000 0.00000 34 2PY 0.00273 0.00059 -0.00226 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01031 0.00764 36 3S 0.00167 -0.00053 -0.00300 0.00000 0.00000 37 3PX 0.00183 -0.00040 -0.00228 0.00000 0.00000 38 3PY 0.00224 -0.00014 -0.00066 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00722 0.00515 40 4XX -0.00031 0.00013 0.00062 0.00000 0.00000 41 4YY -0.00012 0.00015 -0.00006 0.00000 0.00000 42 4ZZ -0.00001 0.00011 0.00010 0.00000 0.00000 43 4XY -0.00014 -0.00004 0.00042 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00082 -0.00069 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 H 1S 0.00465 -0.00143 -0.00224 0.00000 0.00000 47 2S -0.00001 0.00051 -0.00299 0.00000 0.00000 48 5 H 1S -0.00658 0.01264 0.00181 -0.01683 -0.00216 49 2S -0.00252 0.00201 0.00074 -0.00487 -0.00091 50 6 H 1S 0.01236 -0.00641 -0.01675 0.00000 0.00000 51 2S 0.00207 -0.00241 -0.00423 0.00000 0.00000 52 7 H 1S -0.00658 0.01264 0.00181 0.01683 0.00216 53 2S -0.00252 0.00201 0.00074 0.00487 0.00091 16 17 18 19 20 16 2 C 1S 2.05970 17 2S -0.11016 0.34543 18 2PX -0.00419 0.01977 0.42122 19 2PY -0.02637 0.05064 -0.08107 0.33468 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.26026 21 3S -0.11840 0.22440 -0.09401 0.13409 0.00000 22 3PX 0.03751 -0.06580 0.08966 -0.07384 0.00000 23 3PY -0.01610 0.03267 -0.03411 0.08594 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14198 25 4XX -0.01185 0.02051 0.02051 0.00239 0.00000 26 4YY -0.00534 0.00237 -0.03312 -0.00281 0.00000 27 4ZZ 0.00341 -0.01751 -0.00621 0.00031 0.00000 28 4XY 0.00639 -0.01398 0.00470 -0.02505 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02697 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00470 31 3 O 1S 0.01364 -0.01726 -0.04940 0.00385 0.00000 32 2S -0.02723 0.03016 0.10881 -0.01306 0.00000 33 2PX 0.10646 -0.25068 -0.37690 0.05141 0.00000 34 2PY 0.00541 -0.00088 0.06767 0.12996 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35373 36 3S 0.00124 -0.04548 -0.03406 0.02639 0.00000 37 3PX 0.05024 -0.11369 -0.18101 0.02202 0.00000 38 3PY 0.00938 -0.01250 0.04833 0.05534 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.23668 40 4XX -0.00760 0.01787 0.03193 -0.00738 0.00000 41 4YY 0.00280 -0.00672 -0.00589 0.00096 0.00000 42 4ZZ 0.00184 -0.00371 -0.00613 -0.00015 0.00000 43 4XY 0.00023 -0.00181 -0.00182 -0.01521 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03300 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00023 46 4 H 1S -0.07087 0.14516 -0.15588 0.19280 0.00000 47 2S -0.01061 0.02878 -0.08009 0.09704 0.00000 48 5 H 1S 0.00635 -0.01547 0.02010 0.02133 -0.00249 49 2S 0.00307 -0.00502 0.01229 0.00956 -0.01656 50 6 H 1S 0.00506 -0.01313 0.00342 0.03312 0.00000 51 2S 0.00190 -0.00427 -0.01822 0.03166 0.00000 52 7 H 1S 0.00635 -0.01547 0.02010 0.02133 0.00249 53 2S 0.00307 -0.00502 0.01229 0.00956 0.01656 21 22 23 24 25 21 3S 0.21432 22 3PX -0.08165 0.04740 23 3PY 0.03728 -0.02308 0.03322 24 3PZ 0.00000 0.00000 0.00000 0.07910 25 4XX 0.00754 -0.00011 0.00116 0.00000 0.00285 26 4YY 0.00746 -0.00650 0.00163 0.00000 -0.00189 27 4ZZ -0.00880 0.00212 -0.00102 0.00000 -0.00143 28 4XY -0.02644 0.01212 0.00019 0.00000 -0.00043 29 4XZ 0.00000 0.00000 0.00000 0.01536 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00215 0.00000 31 3 O 1S 0.01972 0.00544 -0.00257 0.00000 -0.01200 32 2S -0.05527 -0.01180 0.00504 0.00000 0.02252 33 2PX -0.09885 -0.04607 0.02345 0.00000 -0.02448 34 2PY -0.08370 0.04001 0.10313 0.00000 0.00693 35 2PZ 0.00000 0.00000 0.00000 0.19645 0.00000 36 3S -0.06607 -0.03913 0.01611 0.00000 0.01278 37 3PX -0.04783 -0.02268 0.01283 0.00000 -0.01077 38 3PY -0.07438 0.03524 0.06249 0.00000 0.00370 39 3PZ 0.00000 0.00000 0.00000 0.13170 0.00000 40 4XX 0.00366 0.00453 -0.00229 0.00000 0.00231 41 4YY -0.00392 -0.00010 0.00044 0.00000 -0.00037 42 4ZZ -0.00218 -0.00020 0.00044 0.00000 -0.00031 43 4XY 0.00074 -0.00010 -0.00764 0.00000 -0.00045 44 4XZ 0.00000 0.00000 0.00000 -0.01822 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 46 4 H 1S 0.18592 -0.09199 0.05110 0.00000 0.00214 47 2S 0.07914 -0.04429 0.01338 0.00000 -0.00173 48 5 H 1S -0.00654 0.01291 -0.00442 -0.01419 0.00311 49 2S 0.00155 0.00254 -0.00330 -0.01255 0.00089 50 6 H 1S -0.00645 -0.01926 0.02222 0.00000 -0.00518 51 2S 0.01462 -0.01548 0.00613 0.00000 -0.00183 52 7 H 1S -0.00654 0.01291 -0.00442 0.01419 0.00311 53 2S 0.00155 0.00254 -0.00330 0.01255 0.00089 26 27 28 29 30 26 4YY 0.00340 27 4ZZ 0.00029 0.00103 28 4XY 0.00047 0.00039 0.00962 29 4XZ 0.00000 0.00000 0.00000 0.00305 30 4YZ 0.00000 0.00000 0.00000 -0.00033 0.00019 31 3 O 1S 0.00693 0.00385 0.00145 0.00000 0.00000 32 2S -0.01588 -0.00825 -0.00104 0.00000 0.00000 33 2PX 0.02371 0.01469 0.00998 0.00000 0.00000 34 2PY -0.00618 -0.00089 0.06454 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.03803 -0.00552 36 3S -0.00629 -0.00313 -0.00431 0.00000 0.00000 37 3PX 0.01134 0.00650 0.00639 0.00000 0.00000 38 3PY -0.00346 -0.00019 0.04755 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.02554 -0.00363 40 4XX -0.00217 -0.00124 -0.00013 0.00000 0.00000 41 4YY 0.00023 0.00033 0.00051 0.00000 0.00000 42 4ZZ 0.00039 0.00021 0.00067 0.00000 0.00000 43 4XY 0.00039 0.00007 -0.00271 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00351 0.00054 45 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 46 4 H 1S 0.00934 -0.00440 -0.02822 0.00000 0.00000 47 2S 0.00366 0.00015 -0.02231 0.00000 0.00000 48 5 H 1S -0.00373 0.00027 -0.00121 -0.00530 -0.00315 49 2S -0.00223 0.00023 -0.00313 -0.00310 -0.00058 50 6 H 1S 0.00568 0.00049 -0.00425 0.00000 0.00000 51 2S 0.00135 0.00058 -0.00795 0.00000 0.00000 52 7 H 1S -0.00373 0.00027 -0.00121 0.00530 0.00315 53 2S -0.00223 0.00023 -0.00313 0.00310 0.00058 31 32 33 34 35 31 3 O 1S 2.08266 32 2S -0.19386 0.53639 33 2PX -0.05017 0.11646 0.60809 34 2PY 0.00202 0.00530 0.00789 0.82255 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.48814 36 3S -0.23184 0.54989 0.31744 -0.03126 0.00000 37 3PX -0.02994 0.07311 0.29623 0.01768 0.00000 38 3PY 0.00344 -0.00028 0.00943 0.55622 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.32714 40 4XX -0.00833 0.00285 -0.04303 0.00206 0.00000 41 4YY -0.00978 0.00490 0.01314 0.00294 0.00000 42 4ZZ -0.00907 0.00175 0.00985 0.00379 0.00000 43 4XY -0.00020 -0.00011 -0.00111 -0.04632 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.04531 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 46 4 H 1S 0.00663 -0.02198 0.03693 -0.06701 0.00000 47 2S 0.00369 -0.01289 0.04283 -0.12677 0.00000 48 5 H 1S -0.00193 0.00638 -0.01375 -0.01658 -0.03056 49 2S -0.00089 0.00186 -0.01104 -0.02207 -0.02995 50 6 H 1S 0.00181 -0.00821 0.01353 0.00818 0.00000 51 2S -0.00305 0.00485 0.02246 -0.04212 0.00000 52 7 H 1S -0.00193 0.00638 -0.01375 -0.01658 0.03056 53 2S -0.00089 0.00186 -0.01104 -0.02207 0.02995 36 37 38 39 40 36 3S 0.63794 37 3PX 0.16907 0.14538 38 3PY -0.02628 0.01422 0.37979 39 3PZ 0.00000 0.00000 0.00000 0.21928 40 4XX -0.01234 -0.02053 0.00139 0.00000 0.00337 41 4YY 0.00888 0.00649 0.00211 0.00000 -0.00082 42 4ZZ 0.00465 0.00492 0.00277 0.00000 -0.00063 43 4XY 0.00094 -0.00120 -0.03050 0.00000 0.00003 44 4XZ 0.00000 0.00000 0.00000 -0.03035 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 46 4 H 1S 0.01523 0.01687 -0.06693 0.00000 -0.00621 47 2S 0.01888 0.01718 -0.09750 0.00000 -0.00529 48 5 H 1S -0.00441 -0.00709 -0.01543 -0.02238 0.00116 49 2S -0.00196 -0.00604 -0.01657 -0.02057 0.00076 50 6 H 1S 0.01521 0.00358 0.00254 0.00000 -0.00225 51 2S 0.02120 0.00916 -0.03200 0.00000 -0.00228 52 7 H 1S -0.00441 -0.00709 -0.01543 0.02238 0.00116 53 2S -0.00196 -0.00604 -0.01657 0.02057 0.00076 41 42 43 44 45 41 4YY 0.00036 42 4ZZ 0.00027 0.00024 43 4XY -0.00016 -0.00018 0.00281 44 4XZ 0.00000 0.00000 0.00000 0.00421 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 H 1S -0.00077 -0.00034 -0.00148 0.00000 0.00000 47 2S 0.00005 -0.00037 0.00420 0.00000 0.00000 48 5 H 1S 0.00050 0.00032 0.00064 0.00201 0.00007 49 2S -0.00007 -0.00021 0.00099 0.00256 0.00000 50 6 H 1S -0.00085 -0.00134 -0.00185 0.00000 0.00000 51 2S 0.00004 -0.00036 0.00129 0.00000 0.00000 52 7 H 1S 0.00050 0.00032 0.00064 -0.00201 -0.00007 53 2S -0.00007 -0.00021 0.00099 -0.00256 0.00000 46 47 48 49 50 46 4 H 1S 0.20217 47 2S 0.09917 0.06707 48 5 H 1S 0.00041 0.00934 0.17743 49 2S 0.00220 0.00605 0.03926 0.01282 50 6 H 1S 0.01627 0.01294 -0.02262 -0.01408 0.17403 51 2S 0.02669 0.02121 -0.01049 -0.00097 0.03427 52 7 H 1S 0.00041 0.00934 -0.02294 -0.01595 -0.02262 53 2S 0.00220 0.00605 -0.01595 -0.00432 -0.01408 51 52 53 51 2S 0.01425 52 7 H 1S -0.01049 0.17743 53 2S -0.00097 0.03926 0.01282 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06322 2 2S -0.02839 0.38047 3 2PX 0.00000 0.00000 0.53244 4 2PY 0.00000 0.00000 0.00000 0.52808 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52185 6 3S -0.03521 0.33170 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19259 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19915 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.18079 10 4XX -0.00064 0.00750 0.00000 0.00000 0.00000 11 4YY -0.00056 0.00519 0.00000 0.00000 0.00000 12 4ZZ -0.00068 0.00878 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00002 -0.00007 -0.00018 0.00000 17 2S -0.00004 0.00117 0.00331 0.00862 0.00000 18 2PX -0.00011 0.00257 0.00169 0.01066 0.00000 19 2PY -0.00040 0.00931 0.01175 0.02628 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00060 21 3S 0.00059 -0.00705 -0.00061 -0.00042 0.00000 22 3PX 0.00031 -0.00315 -0.00118 -0.00348 0.00000 23 3PY 0.00010 -0.00032 -0.00221 0.00361 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00254 25 4XX 0.00000 -0.00002 -0.00020 0.00035 0.00000 26 4YY -0.00004 0.00142 0.00244 0.00150 0.00000 27 4ZZ 0.00000 -0.00005 -0.00005 -0.00015 0.00000 28 4XY -0.00008 0.00226 0.00094 0.00527 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00034 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 33 2PX 0.00000 -0.00001 -0.00004 -0.00003 0.00000 34 2PY 0.00000 -0.00002 -0.00005 -0.00003 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00014 0.00012 -0.00035 0.00000 37 3PX 0.00003 -0.00078 -0.00128 -0.00120 0.00000 38 3PY 0.00006 -0.00147 -0.00277 -0.00110 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 40 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.00007 -0.00001 -0.00031 0.00000 47 2S 0.00013 -0.00208 -0.00024 -0.00546 0.00000 48 5 H 1S -0.00143 0.02409 0.03022 0.00042 0.05809 49 2S 0.00040 -0.00395 0.00502 0.00012 0.00968 50 6 H 1S -0.00144 0.02453 0.03660 0.05172 0.00000 51 2S 0.00058 -0.00585 0.00366 0.01000 0.00000 52 7 H 1S -0.00143 0.02409 0.03022 0.00042 0.05809 53 2S 0.00040 -0.00395 0.00502 0.00012 0.00968 6 7 8 9 10 6 3S 0.53271 7 3PX 0.00000 0.26041 8 3PY 0.00000 0.00000 0.28668 9 3PZ 0.00000 0.00000 0.00000 0.23226 10 4XX 0.00766 0.00000 0.00000 0.00000 0.00060 11 4YY 0.00650 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00935 0.00000 0.00000 0.00000 0.00021 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00036 -0.00076 -0.00107 0.00000 0.00000 17 2S -0.00535 0.00764 0.01201 0.00000 0.00008 18 2PX 0.00169 -0.00175 0.01351 0.00000 -0.00012 19 2PY 0.02782 0.01790 0.02910 0.00000 0.00026 20 2PZ 0.00000 0.00000 0.00000 0.00167 0.00000 21 3S -0.04477 -0.00461 -0.01759 0.00000 -0.00010 22 3PX -0.01395 -0.00372 -0.01015 0.00000 -0.00010 23 3PY -0.00095 -0.00430 0.00223 0.00000 0.00027 24 3PZ 0.00000 0.00000 0.00000 -0.00607 0.00000 25 4XX -0.00021 -0.00083 0.00056 0.00000 0.00001 26 4YY 0.00292 0.00370 0.00213 0.00000 -0.00001 27 4ZZ -0.00021 -0.00029 -0.00061 0.00000 0.00000 28 4XY 0.00414 -0.00037 0.00306 0.00000 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00053 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 31 3 O 1S 0.00001 0.00003 0.00000 0.00000 0.00000 32 2S 0.00001 -0.00075 0.00028 0.00000 0.00000 33 2PX -0.00095 -0.00183 -0.00178 0.00000 0.00001 34 2PY -0.00282 -0.00356 -0.00128 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 36 3S -0.00093 0.00142 -0.00109 0.00000 -0.00002 37 3PX -0.00478 -0.00471 -0.00634 0.00000 0.00019 38 3PY -0.01647 -0.01503 -0.00287 0.00000 0.00025 39 3PZ 0.00000 0.00000 0.00000 -0.00195 0.00000 40 4XX -0.00006 -0.00029 -0.00005 0.00000 0.00000 41 4YY 0.00006 -0.00008 0.00007 0.00000 0.00000 42 4ZZ 0.00007 0.00000 0.00015 0.00000 0.00000 43 4XY -0.00026 -0.00025 -0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00459 -0.00028 -0.01039 0.00000 0.00000 47 2S -0.01703 -0.00107 -0.02577 0.00000 0.00002 48 5 H 1S 0.03613 0.03643 0.00049 0.06782 0.00117 49 2S -0.01222 0.00996 0.00031 0.01793 0.00009 50 6 H 1S 0.03901 0.04378 0.06265 0.00000 0.00136 51 2S -0.02168 0.00594 0.02153 0.00000 0.00010 52 7 H 1S 0.03613 0.03643 0.00049 0.06782 0.00117 53 2S -0.01222 0.00996 0.00031 0.01793 0.00009 11 12 13 14 15 11 4YY 0.00193 12 4ZZ -0.00042 0.00216 13 4XY 0.00000 0.00000 0.00203 14 4XZ 0.00000 0.00000 0.00000 0.00288 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00015 16 2 C 1S -0.00006 0.00000 -0.00005 0.00000 0.00000 17 2S 0.00156 -0.00019 0.00107 0.00000 0.00000 18 2PX 0.00154 -0.00014 0.00004 0.00000 0.00000 19 2PY 0.00050 -0.00019 0.00174 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00021 0.00042 21 3S 0.00142 -0.00050 0.00022 0.00000 0.00000 22 3PX 0.00121 -0.00058 0.00006 0.00000 0.00000 23 3PY -0.00073 0.00028 0.00017 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00032 0.00036 25 4XX -0.00006 0.00001 0.00004 0.00000 0.00000 26 4YY 0.00030 -0.00004 -0.00002 0.00000 0.00000 27 4ZZ -0.00003 0.00000 -0.00003 0.00000 0.00000 28 4XY 0.00009 0.00001 0.00012 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00006 30 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00004 -0.00001 -0.00008 0.00000 0.00000 37 3PX -0.00012 0.00001 0.00014 0.00000 0.00000 38 3PY -0.00005 0.00000 0.00002 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00015 0.00007 40 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00003 -0.00002 0.00000 0.00000 48 5 H 1S -0.00092 0.00473 0.00005 0.00500 0.00008 49 2S -0.00094 0.00085 0.00000 0.00031 0.00001 50 6 H 1S 0.00433 -0.00088 0.00519 0.00000 0.00000 51 2S 0.00086 -0.00090 0.00028 0.00000 0.00000 52 7 H 1S -0.00092 0.00473 0.00005 0.00500 0.00008 53 2S -0.00094 0.00085 0.00000 0.00031 0.00001 16 17 18 19 20 16 2 C 1S 2.05970 17 2S -0.02413 0.34543 18 2PX 0.00000 0.00000 0.42122 19 2PY 0.00000 0.00000 0.00000 0.33468 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.26026 21 3S -0.02182 0.18228 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.05109 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04896 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08089 25 4XX -0.00094 0.01457 0.00000 0.00000 0.00000 26 4YY -0.00042 0.00168 0.00000 0.00000 0.00000 27 4ZZ 0.00027 -0.01244 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 -0.00041 -0.00237 -0.00001 0.00000 32 2S -0.00026 0.00557 0.03145 0.00025 0.00000 33 2PX -0.00242 0.05368 0.10747 0.00133 0.00000 34 2PY 0.00001 -0.00001 0.00175 0.01246 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.03452 36 3S 0.00009 -0.01763 -0.01164 -0.00061 0.00000 37 3PX -0.00776 0.06657 0.04675 0.00082 0.00000 38 3PY 0.00010 -0.00049 0.00180 0.01612 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06955 40 4XX -0.00083 0.00766 0.01461 0.00038 0.00000 41 4YY 0.00001 -0.00099 -0.00121 0.00001 0.00000 42 4ZZ 0.00001 -0.00054 -0.00124 0.00000 0.00000 43 4XY 0.00000 0.00006 0.00009 0.00403 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00889 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00227 0.03927 0.03421 0.05651 0.00000 47 2S -0.00097 0.01364 0.01275 0.02064 0.00000 48 5 H 1S 0.00000 -0.00010 -0.00019 -0.00020 -0.00001 49 2S 0.00004 -0.00051 -0.00086 -0.00066 -0.00068 50 6 H 1S 0.00000 -0.00011 0.00000 -0.00057 0.00000 51 2S 0.00003 -0.00047 0.00016 -0.00361 0.00000 52 7 H 1S 0.00000 -0.00010 -0.00019 -0.00020 -0.00001 53 2S 0.00004 -0.00051 -0.00086 -0.00066 -0.00068 21 22 23 24 25 21 3S 0.21432 22 3PX 0.00000 0.04740 23 3PY 0.00000 0.00000 0.03322 24 3PZ 0.00000 0.00000 0.00000 0.07910 25 4XX 0.00475 0.00000 0.00000 0.00000 0.00285 26 4YY 0.00470 0.00000 0.00000 0.00000 -0.00063 27 4ZZ -0.00554 0.00000 0.00000 0.00000 -0.00048 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00103 0.00051 0.00002 0.00000 -0.00082 32 2S -0.01643 -0.00548 -0.00016 0.00000 0.00835 33 2PX 0.01462 0.00347 0.00037 0.00000 0.00930 34 2PY -0.00084 0.00064 0.01647 0.00000 0.00028 35 2PZ 0.00000 0.00000 0.00000 0.03159 0.00000 36 3S -0.03759 -0.02520 -0.00070 0.00000 0.00544 37 3PX 0.02435 0.00052 0.00050 0.00000 0.00478 38 3PY -0.00255 0.00137 0.03442 0.00000 0.00019 39 3PZ 0.00000 0.00000 0.00000 0.07290 0.00000 40 4XX 0.00148 0.00188 0.00009 0.00000 0.00114 41 4YY -0.00122 -0.00005 -0.00001 0.00000 -0.00008 42 4ZZ -0.00068 -0.00009 -0.00001 0.00000 -0.00007 43 4XY -0.00001 0.00000 0.00132 0.00000 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00316 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.06973 0.02837 0.02105 0.00000 0.00051 47 2S 0.05557 0.01549 0.00625 0.00000 -0.00066 48 5 H 1S -0.00044 -0.00156 0.00053 -0.00100 0.00002 49 2S 0.00038 -0.00069 0.00087 -0.00197 0.00008 50 6 H 1S -0.00048 0.00029 -0.00439 0.00000 -0.00001 51 2S 0.00386 0.00051 -0.00260 0.00000 -0.00013 52 7 H 1S -0.00044 -0.00156 0.00053 -0.00100 0.00002 53 2S 0.00038 -0.00069 0.00087 -0.00197 0.00008 26 27 28 29 30 26 4YY 0.00340 27 4ZZ 0.00010 0.00103 28 4XY 0.00000 0.00000 0.00962 29 4XZ 0.00000 0.00000 0.00000 0.00305 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 31 3 O 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 32 2S -0.00096 -0.00049 0.00004 0.00000 0.00000 33 2PX -0.00194 -0.00117 0.00048 0.00000 0.00000 34 2PY 0.00006 0.00000 0.01203 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00725 0.00007 36 3S -0.00160 -0.00079 0.00009 0.00000 0.00000 37 3PX -0.00500 -0.00286 0.00011 0.00000 0.00000 38 3PY -0.00003 -0.00001 0.01212 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00657 0.00006 40 4XX -0.00049 -0.00028 0.00001 0.00000 0.00000 41 4YY 0.00003 0.00002 0.00001 0.00000 0.00000 42 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 43 4XY 0.00001 0.00000 0.00107 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00141 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00310 -0.00051 0.00788 0.00000 0.00000 47 2S 0.00147 0.00005 0.00150 0.00000 0.00000 48 5 H 1S -0.00002 0.00000 -0.00001 0.00003 0.00002 49 2S -0.00020 0.00002 -0.00014 0.00008 0.00001 50 6 H 1S 0.00010 0.00000 -0.00001 0.00000 0.00000 51 2S 0.00018 0.00004 -0.00007 0.00000 0.00000 52 7 H 1S -0.00002 0.00000 -0.00001 0.00003 0.00002 53 2S -0.00020 0.00002 -0.00014 0.00008 0.00001 31 32 33 34 35 31 3 O 1S 2.08266 32 2S -0.04530 0.53639 33 2PX 0.00000 0.00000 0.60809 34 2PY 0.00000 0.00000 0.00000 0.82255 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.48814 36 3S -0.03878 0.41991 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.14856 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.27896 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.16407 40 4XX -0.00028 0.00156 0.00000 0.00000 0.00000 41 4YY -0.00033 0.00268 0.00000 0.00000 0.00000 42 4ZZ -0.00030 0.00096 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.00005 -0.00014 -0.00013 0.00000 47 2S 0.00004 -0.00092 -0.00222 -0.00341 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00001 0.00007 0.00007 -0.00006 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00001 0.00015 -0.00037 0.00104 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00001 0.00007 0.00007 -0.00006 36 37 38 39 40 36 3S 0.63794 37 3PX 0.00000 0.14538 38 3PY 0.00000 0.00000 0.37979 39 3PZ 0.00000 0.00000 0.00000 0.21928 40 4XX -0.00863 0.00000 0.00000 0.00000 0.00337 41 4YY 0.00621 0.00000 0.00000 0.00000 -0.00027 42 4ZZ 0.00325 0.00000 0.00000 0.00000 -0.00021 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00062 -0.00177 -0.00366 0.00000 -0.00011 47 2S 0.00381 -0.00468 -0.01381 0.00000 -0.00069 48 5 H 1S -0.00001 0.00003 0.00004 -0.00003 0.00000 49 2S -0.00006 0.00039 0.00054 -0.00042 0.00001 50 6 H 1S 0.00020 -0.00009 -0.00009 0.00000 0.00000 51 2S 0.00233 -0.00100 0.00528 0.00000 -0.00011 52 7 H 1S -0.00001 0.00003 0.00004 -0.00003 0.00000 53 2S -0.00006 0.00039 0.00054 -0.00042 0.00001 41 42 43 44 45 41 4YY 0.00036 42 4ZZ 0.00009 0.00024 43 4XY 0.00000 0.00000 0.00281 44 4XZ 0.00000 0.00000 0.00000 0.00421 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00020 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00001 0.00004 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00001 -0.00001 0.00000 46 47 48 49 50 46 4 H 1S 0.20217 47 2S 0.06528 0.06707 48 5 H 1S 0.00000 0.00029 0.17743 49 2S 0.00007 0.00093 0.02584 0.01282 50 6 H 1S 0.00000 0.00011 -0.00063 -0.00248 0.17403 51 2S 0.00024 0.00149 -0.00185 -0.00043 0.02256 52 7 H 1S 0.00000 0.00029 -0.00067 -0.00285 -0.00063 53 2S 0.00007 0.00093 -0.00285 -0.00194 -0.00248 51 52 53 51 2S 0.01425 52 7 H 1S -0.00185 0.17743 53 2S -0.00043 0.02584 0.01282 Gross orbital populations: 1 1 1 N 1S 1.99540 2 2S 0.76578 3 2PX 0.84726 4 2PY 0.83362 5 2PZ 0.83667 6 3S 0.84163 7 3PX 0.58172 8 3PY 0.55569 9 3PZ 0.57903 10 4XX 0.02009 11 4YY 0.01980 12 4ZZ 0.02751 13 4XY 0.01106 14 4XZ 0.01411 15 4YZ 0.00112 16 2 C 1S 1.99661 17 2S 0.70185 18 2PX 0.73437 19 2PY 0.61375 20 2PZ 0.45565 21 3S 0.41598 22 3PX 0.08148 23 3PY 0.15576 24 3PZ 0.25377 25 4XX 0.04822 26 4YY 0.01761 27 4ZZ -0.02440 28 4XY 0.05999 29 4XZ 0.01926 30 4YZ 0.00143 31 3 O 1S 1.99568 32 2S 0.93682 33 2PX 0.93463 34 2PY 1.13423 35 2PZ 0.72520 36 3S 0.93553 37 3PX 0.39720 38 3PY 0.67121 39 3PZ 0.52948 40 4XX 0.01991 41 4YY 0.00530 42 4ZZ 0.00159 43 4XY 0.00874 44 4XZ 0.01762 45 4YZ 0.00000 46 4 H 1S 0.50485 47 2S 0.18853 48 5 H 1S 0.45705 49 2S 0.05584 50 6 H 1S 0.45213 51 2S 0.05374 52 7 H 1S 0.45705 53 2S 0.05584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.115019 0.096430 -0.075130 -0.067087 0.289958 0.281355 2 C 0.096430 4.461244 0.611667 0.383579 -0.007148 -0.007290 3 O -0.075130 0.611667 7.795470 -0.027334 0.000563 0.007351 4 H -0.067087 0.383579 -0.027334 0.399803 0.001287 0.001839 5 H 0.289958 -0.007148 0.000563 0.001287 0.241942 -0.005396 6 H 0.281355 -0.007290 0.007351 0.001839 -0.005396 0.233401 7 H 0.289958 -0.007148 0.000563 0.001287 -0.008318 -0.005396 7 1 N 0.289958 2 C -0.007148 3 O 0.000563 4 H 0.001287 5 H -0.008318 6 H -0.005396 7 H 0.241942 Mulliken charges: 1 1 N -0.930503 2 C 0.468666 3 O -0.313150 4 H 0.306624 5 H 0.487113 6 H 0.494136 7 H 0.487113 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.537860 2 C 0.775290 3 O -0.313150 Electronic spatial extent (au): = 155.1344 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6500 Y= -2.4082 Z= 0.0000 Tot= 6.1418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8409 YY= -9.7744 ZZ= -14.1011 XY= 1.4657 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6021 YY= 2.4644 ZZ= -1.8623 XY= 1.4657 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4364 YYY= -5.6568 ZZZ= 0.0000 XYY= -4.5970 XXY= -5.4751 XXZ= 0.0000 XZZ= -3.8574 YZZ= -2.5151 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.8692 YYYY= -49.0070 ZZZZ= -13.8437 XXXY= -14.7515 XXXZ= 0.0000 YYYX= -21.7908 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0060 XXZZ= -11.6016 YYZZ= -11.9244 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5138 N-N= 7.591030488878D+01 E-N=-5.426432885686D+02 KE= 1.685081585938D+02 Symmetry A' KE= 1.621491711061D+02 Symmetry A" KE= 6.358987487698D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.845173 29.150941 2 O -15.940388 22.076160 3 O -11.637106 16.010134 4 O -1.676915 2.618944 5 O -1.528687 1.927052 6 O -1.113325 1.650636 7 O -1.010545 1.451307 8 O -0.998995 1.375819 9 O -0.934189 1.665095 10 O -0.897174 2.253563 11 O -0.779777 1.803675 12 O -0.711817 2.270753 13 V -0.094122 1.711657 14 V -0.048108 1.035081 15 V 0.026812 0.916067 16 V 0.029195 0.997354 17 V 0.034474 1.351873 18 V 0.139440 1.602476 19 V 0.193387 1.478695 20 V 0.495607 2.116334 21 V 0.551521 1.842958 22 V 0.574329 1.816197 23 V 0.652899 1.778019 24 V 0.676864 2.438571 25 V 0.734576 3.220737 26 V 0.777578 2.060852 27 V 0.854080 2.655989 28 V 0.854552 3.291638 29 V 0.860717 3.111810 30 V 0.883407 2.915954 31 V 0.950136 2.669466 32 V 1.051702 3.629455 33 V 1.110847 3.208109 34 V 1.331211 2.436626 35 V 1.385454 2.587328 36 V 1.485273 2.636604 37 V 1.551621 2.799879 38 V 1.672185 2.995415 39 V 1.802307 3.383904 40 V 1.806191 2.915142 41 V 1.882758 3.061623 42 V 2.084088 3.359183 43 V 2.116711 3.276274 44 V 2.287022 4.025832 45 V 2.387631 3.767023 46 V 2.437942 4.110484 47 V 2.601148 4.378113 48 V 2.665284 3.833638 49 V 2.930030 4.281434 50 V 3.084131 5.145079 51 V 3.879186 9.970355 52 V 3.979007 10.506695 53 V 4.284902 10.079981 Total kinetic energy from orbitals= 1.685081585938D+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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: N-protonated formamide Storage needed: 8723 in NPA, 11459 in NBO ( 33554117 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99969 -15.79093 2 N 1 S Val( 2S) 1.45426 -1.12219 3 N 1 S Ryd( 3S) 0.00062 1.35068 4 N 1 S Ryd( 4S) 0.00001 3.84741 5 N 1 px Val( 2p) 1.49344 -0.64031 6 N 1 px Ryd( 3p) 0.00120 0.79382 7 N 1 py Val( 2p) 1.46033 -0.63575 8 N 1 py Ryd( 3p) 0.00139 0.72048 9 N 1 pz Val( 2p) 1.50002 -0.63972 10 N 1 pz Ryd( 3p) 0.00007 0.74271 11 N 1 dxy Ryd( 3d) 0.00161 2.28377 12 N 1 dxz Ryd( 3d) 0.00195 2.27491 13 N 1 dyz Ryd( 3d) 0.00010 1.64946 14 N 1 dx2y2 Ryd( 3d) 0.00068 1.87091 15 N 1 dz2 Ryd( 3d) 0.00116 2.15278 16 C 2 S Cor( 1S) 1.99959 -11.52837 17 C 2 S Val( 2S) 0.94057 -0.50391 18 C 2 S Ryd( 3S) 0.00856 0.89527 19 C 2 S Ryd( 4S) 0.00027 3.84964 20 C 2 px Val( 2p) 0.79718 -0.17774 21 C 2 px Ryd( 3p) 0.01543 0.59801 22 C 2 py Val( 2p) 0.85482 -0.23966 23 C 2 py Ryd( 3p) 0.00142 0.63242 24 C 2 pz Val( 2p) 0.70442 -0.29475 25 C 2 pz Ryd( 3p) 0.00243 0.48848 26 C 2 dxy Ryd( 3d) 0.00586 2.58870 27 C 2 dxz Ryd( 3d) 0.00207 2.28476 28 C 2 dyz Ryd( 3d) 0.00016 1.82015 29 C 2 dx2y2 Ryd( 3d) 0.00170 2.40677 30 C 2 dz2 Ryd( 3d) 0.00090 2.25590 31 O 3 S Cor( 1S) 1.99979 -20.57010 32 O 3 S Val( 2S) 1.70459 -1.40925 33 O 3 S Ryd( 3S) 0.00100 1.65700 34 O 3 S Ryd( 4S) 0.00002 3.64089 35 O 3 px Val( 2p) 1.59980 -0.68751 36 O 3 px Ryd( 3p) 0.00042 1.23181 37 O 3 py Val( 2p) 1.84624 -0.68836 38 O 3 py Ryd( 3p) 0.00298 1.14449 39 O 3 pz Val( 2p) 1.29056 -0.51341 40 O 3 pz Ryd( 3p) 0.00003 1.04010 41 O 3 dxy Ryd( 3d) 0.00729 2.01320 42 O 3 dxz Ryd( 3d) 0.00856 1.89963 43 O 3 dyz Ryd( 3d) 0.00000 1.84419 44 O 3 dx2y2 Ryd( 3d) 0.00785 2.40989 45 O 3 dz2 Ryd( 3d) 0.00233 2.05242 46 H 4 S Val( 1S) 0.76908 -0.09473 47 H 4 S Ryd( 2S) 0.00160 0.51226 48 H 5 S Val( 1S) 0.50373 0.02416 49 H 5 S Ryd( 2S) 0.00034 0.45549 50 H 6 S Val( 1S) 0.49644 0.03815 51 H 6 S Ryd( 2S) 0.00138 0.47620 52 H 7 S Val( 1S) 0.50373 0.02416 53 H 7 S Ryd( 2S) 0.00034 0.45549 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.91651 1.99969 5.90806 0.00877 7.91651 C 2 0.66461 1.99959 3.29699 0.03881 5.33539 O 3 -0.47145 1.99979 6.44118 0.03048 8.47145 H 4 0.22932 0.00000 0.76908 0.00160 0.77068 H 5 0.49592 0.00000 0.50373 0.00034 0.50408 H 6 0.50218 0.00000 0.49644 0.00138 0.49782 H 7 0.49592 0.00000 0.50373 0.00034 0.50408 ======================================================================= * Total * 1.00000 5.99906 17.91921 0.08173 24.00000 Natural Population -------------------------------------------------------- Core 5.99906 ( 99.9844% of 6) Valence 17.91921 ( 99.5512% of 18) Natural Minimal Basis 23.91827 ( 99.6595% of 24) Natural Rydberg Basis 0.08173 ( 0.3405% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.45)2p( 4.45)3d( 0.01) C 2 [core]2S( 0.94)2p( 2.36)3S( 0.01)3p( 0.02)3d( 0.01) O 3 [core]2S( 1.70)2p( 4.74)3d( 0.03) H 4 1S( 0.77) H 5 1S( 0.50) H 6 1S( 0.50) H 7 1S( 0.50) 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 23.47082 0.52918 3 8 0 1 2 1 0.07 2(2) 1.90 23.47082 0.52918 3 8 0 1 2 1 0.07 3(1) 1.80 23.79099 0.20901 3 7 0 2 0 1 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99906 ( 99.984% of 6) Valence Lewis 17.79192 ( 98.844% of 18) ================== ============================ Total Lewis 23.79099 ( 99.129% of 24) ----------------------------------------------------- Valence non-Lewis 0.17514 ( 0.730% of 24) Rydberg non-Lewis 0.03388 ( 0.141% of 24) ================== ============================ Total non-Lewis 0.20901 ( 0.871% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99617) BD ( 1) N 1 - C 2 ( 69.77%) 0.8353* N 1 s( 26.30%)p 2.80( 73.63%)d 0.00( 0.07%) 0.0000 0.5128 0.0064 -0.0002 0.4352 -0.0064 0.7395 -0.0071 0.0000 0.0000 0.0203 0.0000 0.0000 -0.0120 -0.0124 ( 30.23%) 0.5498* C 2 s( 24.70%)p 3.03( 74.93%)d 0.01( 0.37%) 0.0000 0.4965 -0.0182 -0.0148 -0.4209 -0.0238 -0.7557 -0.0224 0.0000 0.0000 0.0490 0.0000 0.0000 -0.0236 -0.0269 2. (1.99203) BD ( 1) N 1 - H 5 ( 74.84%) 0.8651* N 1 s( 24.58%)p 3.06( 75.32%)d 0.00( 0.09%) -0.0001 0.4958 -0.0041 0.0000 -0.5015 -0.0037 -0.0484 -0.0073 0.7067 0.0029 0.0018 -0.0249 -0.0022 0.0100 0.0144 ( 25.16%) 0.5016* H 5 s(100.00%) 1.0000 -0.0014 3. (1.99556) BD ( 1) N 1 - H 6 ( 75.29%) 0.8677* N 1 s( 24.51%)p 3.08( 75.40%)d 0.00( 0.09%) 0.0000 0.4951 -0.0020 0.0002 0.5536 -0.0053 -0.6689 -0.0058 0.0000 0.0000 -0.0254 0.0000 0.0000 -0.0053 -0.0145 ( 24.71%) 0.4971* H 6 s(100.00%) 1.0000 -0.0038 4. (1.99203) BD ( 1) N 1 - H 7 ( 74.84%) 0.8651* N 1 s( 24.58%)p 3.06( 75.32%)d 0.00( 0.09%) -0.0001 0.4958 -0.0041 0.0000 -0.5015 -0.0037 -0.0484 -0.0073 -0.7067 -0.0029 0.0018 0.0249 0.0022 0.0100 0.0144 ( 25.16%) 0.5016* H 7 s(100.00%) 1.0000 -0.0014 5. (1.99816) BD ( 1) C 2 - O 3 ( 33.44%) 0.5783* C 2 s( 34.96%)p 1.85( 64.83%)d 0.01( 0.21%) 0.0000 0.5877 -0.0645 0.0008 0.7992 0.0747 -0.0617 0.0115 0.0000 0.0000 -0.0109 0.0000 0.0000 0.0423 -0.0155 ( 66.56%) 0.8159* O 3 s( 42.59%)p 1.33( 56.80%)d 0.01( 0.61%) 0.0000 0.6524 -0.0159 -0.0021 -0.7526 0.0099 0.0392 0.0000 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0681 -0.0382 6. (1.99561) BD ( 2) C 2 - O 3 ( 35.09%) 0.5924* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0428 0.0000 0.0530 -0.0106 0.0000 0.0000 ( 64.91%) 0.8057* O 3 s( 0.00%)p 1.00( 99.34%)d 0.01( 0.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 0.0051 0.0000 -0.0812 0.0014 0.0000 0.0000 7. (1.98477) BD ( 1) C 2 - H 4 ( 62.40%) 0.7899* C 2 s( 40.51%)p 1.46( 59.34%)d 0.00( 0.16%) -0.0001 0.6352 0.0391 0.0059 -0.4179 0.0344 0.6462 -0.0043 0.0000 0.0000 -0.0373 0.0000 0.0000 -0.0019 -0.0127 ( 37.60%) 0.6132* H 4 s(100.00%) 1.0000 0.0077 8. (1.99969) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99959) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99978) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98420) LP ( 1) O 3 s( 57.22%)p 0.75( 42.69%)d 0.00( 0.09%) -0.0004 0.7564 0.0092 0.0012 0.6478 -0.0088 -0.0849 -0.0024 0.0000 0.0000 0.0044 0.0000 0.0000 -0.0274 0.0131 12. (1.85338) LP ( 2) O 3 s( 0.15%)p99.99( 99.47%)d 2.53( 0.38%) -0.0001 0.0386 -0.0042 0.0014 0.0854 0.0013 0.9936 0.0076 0.0000 0.0000 -0.0616 0.0000 0.0000 -0.0053 0.0013 13. (0.00164) RY*( 1) N 1 s( 13.14%)p 6.47( 85.00%)d 0.14( 1.86%) 0.0000 -0.0040 0.3623 -0.0080 0.0029 0.5657 -0.0058 -0.7279 0.0000 0.0000 0.1180 0.0000 0.0000 0.0392 0.0562 14. (0.00099) RY*( 2) N 1 s( 23.34%)p 2.86( 66.69%)d 0.43( 9.96%) 0.0000 -0.0110 0.4828 0.0142 -0.0088 -0.7315 -0.0013 -0.3630 0.0000 0.0000 -0.1402 0.0000 0.0000 -0.2799 0.0406 15. (0.00023) RY*( 3) N 1 s( 0.00%)p 1.00( 16.13%)d 5.20( 83.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0248 0.4009 0.0000 0.6986 0.5921 0.0000 0.0000 16. (0.00005) RY*( 4) N 1 s( 13.12%)p 1.31( 17.15%)d 5.32( 69.73%) 17. (0.00001) RY*( 5) N 1 s( 53.86%)p 0.37( 19.97%)d 0.49( 26.17%) 18. (0.00000) RY*( 6) N 1 s( 0.32%)p19.50( 6.33%)d99.99( 93.35%) 19. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 75.29%)d 0.33( 24.71%) 20. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 8.70%)d10.50( 91.30%) 21. (0.00000) RY*( 9) N 1 s( 95.50%)p 0.02( 1.68%)d 0.03( 2.82%) 22. (0.00000) RY*(10) N 1 s( 0.74%)p 4.58( 3.37%)d99.99( 95.89%) 23. (0.01321) RY*( 1) C 2 s( 22.50%)p 3.44( 77.34%)d 0.01( 0.16%) 0.0000 0.0587 0.4650 -0.0734 0.0775 -0.8749 0.0143 0.0421 0.0000 0.0000 0.0390 0.0000 0.0000 -0.0033 0.0075 24. (0.00692) RY*( 2) C 2 s( 16.32%)p 0.38( 6.24%)d 4.75( 77.45%) 0.0000 -0.0015 0.3885 0.1106 -0.0022 0.1653 -0.0812 0.1686 0.0000 0.0000 -0.8765 0.0000 0.0000 -0.0002 0.0783 25. (0.00170) RY*( 3) C 2 s( 0.00%)p 1.00( 83.22%)d 0.20( 16.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0560 0.9105 0.0000 -0.3587 -0.1978 0.0000 0.0000 26. (0.00142) RY*( 4) C 2 s( 16.72%)p 4.13( 69.12%)d 0.85( 14.16%) 0.0000 -0.0044 0.4011 -0.0793 0.0483 0.1875 -0.0033 -0.8085 0.0000 0.0000 0.0418 0.0000 0.0000 -0.3677 -0.0679 27. (0.00009) RY*( 5) C 2 s( 44.34%)p 0.84( 37.30%)d 0.41( 18.37%) 28. (0.00003) RY*( 6) C 2 s( 36.99%)p 0.09( 3.30%)d 1.61( 59.71%) 29. (0.00001) RY*( 7) C 2 s( 59.51%)p 0.06( 3.42%)d 0.62( 37.06%) 30. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 3.40%)d28.37( 96.60%) 31. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 13.67%)d 6.32( 86.33%) 32. (0.00000) RY*(10) C 2 s( 3.45%)p 1.21( 4.19%)d26.74( 92.36%) 33. (0.00337) RY*( 1) O 3 s( 9.76%)p 8.70( 84.93%)d 0.54( 5.31%) 0.0000 0.0014 0.3112 -0.0285 -0.0110 -0.1107 0.0231 -0.9145 0.0000 0.0000 0.2245 0.0000 0.0000 -0.0141 0.0494 34. (0.00037) RY*( 2) O 3 s( 33.53%)p 0.73( 24.63%)d 1.25( 41.85%) 0.0000 0.0206 0.5732 -0.0791 -0.0659 -0.3938 0.0081 0.2946 0.0000 0.0000 0.0945 0.0000 0.0000 -0.5623 0.3055 35. (0.00006) RY*( 3) O 3 s( 40.27%)p 1.12( 45.06%)d 0.36( 14.66%) 36. (0.00002) RY*( 4) O 3 s( 4.11%)p10.56( 43.37%)d12.78( 52.52%) 37. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 38. (0.00000) RY*( 6) O 3 s( 12.71%)p 0.12( 1.46%)d 6.75( 85.82%) 39. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 40. (0.00000) RY*( 8) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*( 9) O 3 s( 98.24%)p 0.01( 1.15%)d 0.01( 0.61%) 42. (0.00000) RY*(10) O 3 s( 1.42%)p 0.31( 0.44%)d69.34( 98.14%) 43. (0.00165) RY*( 1) H 4 s(100.00%) -0.0077 1.0000 44. (0.00034) RY*( 1) H 5 s(100.00%) 0.0014 1.0000 45. (0.00139) RY*( 1) H 6 s(100.00%) 0.0038 1.0000 46. (0.00034) RY*( 1) H 7 s(100.00%) 0.0014 1.0000 47. (0.11360) BD*( 1) N 1 - C 2 ( 30.23%) 0.5498* N 1 s( 26.30%)p 2.80( 73.63%)d 0.00( 0.07%) 0.0000 -0.5128 -0.0064 0.0002 -0.4352 0.0064 -0.7395 0.0071 0.0000 0.0000 -0.0203 0.0000 0.0000 0.0120 0.0124 ( 69.77%) -0.8353* C 2 s( 24.70%)p 3.03( 74.93%)d 0.01( 0.37%) 0.0000 -0.4965 0.0182 0.0148 0.4209 0.0238 0.7557 0.0224 0.0000 0.0000 -0.0490 0.0000 0.0000 0.0236 0.0269 48. (0.00331) BD*( 1) N 1 - H 5 ( 25.16%) 0.5016* N 1 s( 24.58%)p 3.06( 75.32%)d 0.00( 0.09%) 0.0001 -0.4958 0.0041 0.0000 0.5015 0.0037 0.0484 0.0073 -0.7067 -0.0029 -0.0018 0.0249 0.0022 -0.0100 -0.0144 ( 74.84%) -0.8651* H 5 s(100.00%) -1.0000 0.0014 49. (0.00441) BD*( 1) N 1 - H 6 ( 24.71%) 0.4971* N 1 s( 24.51%)p 3.08( 75.40%)d 0.00( 0.09%) 0.0000 -0.4951 0.0020 -0.0002 -0.5536 0.0053 0.6689 0.0058 0.0000 0.0000 0.0254 0.0000 0.0000 0.0053 0.0145 ( 75.29%) -0.8677* H 6 s(100.00%) -1.0000 0.0038 50. (0.00331) BD*( 1) N 1 - H 7 ( 25.16%) 0.5016* N 1 s( 24.58%)p 3.06( 75.32%)d 0.00( 0.09%) 0.0001 -0.4958 0.0041 0.0000 0.5015 0.0037 0.0484 0.0073 0.7067 0.0029 -0.0018 -0.0249 -0.0022 -0.0100 -0.0144 ( 74.84%) -0.8651* H 7 s(100.00%) -1.0000 0.0014 51. (0.00319) BD*( 1) C 2 - O 3 ( 66.56%) 0.8159* C 2 s( 34.96%)p 1.85( 64.83%)d 0.01( 0.21%) 0.0000 0.5877 -0.0645 0.0008 0.7992 0.0747 -0.0617 0.0115 0.0000 0.0000 -0.0109 0.0000 0.0000 0.0423 -0.0155 ( 33.44%) -0.5783* O 3 s( 42.59%)p 1.33( 56.80%)d 0.01( 0.61%) 0.0000 0.6524 -0.0159 -0.0021 -0.7526 0.0099 0.0392 0.0000 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0681 -0.0382 52. (0.01093) BD*( 2) C 2 - O 3 ( 64.91%) 0.8057* C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0428 0.0000 0.0530 -0.0106 0.0000 0.0000 ( 35.09%) -0.5924* O 3 s( 0.00%)p 1.00( 99.34%)d 0.01( 0.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 0.0051 0.0000 -0.0812 0.0014 0.0000 0.0000 53. (0.03638) BD*( 1) C 2 - H 4 ( 37.60%) 0.6132* C 2 s( 40.51%)p 1.46( 59.34%)d 0.00( 0.16%) 0.0001 -0.6352 -0.0391 -0.0059 0.4179 -0.0344 -0.6462 0.0043 0.0000 0.0000 0.0373 0.0000 0.0000 0.0019 0.0127 ( 62.40%) -0.7899* H 4 s(100.00%) -1.0000 -0.0077 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 - C 2 90.0 58.1 90.0 59.7 1.5 90.0 240.3 2.1 6. BD ( 2) C 2 - O 3 90.0 356.1 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - H 4 90.0 126.8 90.0 120.9 6.0 -- -- -- 11. LP ( 1) O 3 -- -- 90.0 352.2 -- -- -- -- 12. LP ( 2) O 3 -- -- 90.0 85.1 -- -- -- -- 47. BD*( 1) N 1 - C 2 90.0 58.1 90.0 59.7 1.5 90.0 240.3 2.1 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) N 1 - C 2 / 33. RY*( 1) O 3 1.24 2.55 0.050 1. BD ( 1) N 1 - C 2 / 47. BD*( 1) N 1 - C 2 0.66 1.36 0.028 1. BD ( 1) N 1 - C 2 / 53. BD*( 1) C 2 - H 4 0.55 1.65 0.027 2. BD ( 1) N 1 - H 5 / 25. RY*( 3) C 2 0.96 1.91 0.038 2. BD ( 1) N 1 - H 5 / 26. RY*( 4) C 2 0.55 2.19 0.031 2. BD ( 1) N 1 - H 5 / 51. BD*( 1) C 2 - O 3 0.75 1.86 0.033 2. BD ( 1) N 1 - H 5 / 52. BD*( 2) C 2 - O 3 2.87 1.13 0.051 3. BD ( 1) N 1 - H 6 / 23. RY*( 1) C 2 1.38 1.80 0.045 3. BD ( 1) N 1 - H 6 / 51. BD*( 1) C 2 - O 3 0.89 1.85 0.036 3. BD ( 1) N 1 - H 6 / 53. BD*( 1) C 2 - H 4 1.33 1.61 0.042 4. BD ( 1) N 1 - H 7 / 25. RY*( 3) C 2 0.96 1.91 0.038 4. BD ( 1) N 1 - H 7 / 26. RY*( 4) C 2 0.55 2.19 0.031 4. BD ( 1) N 1 - H 7 / 51. BD*( 1) C 2 - O 3 0.75 1.86 0.033 4. BD ( 1) N 1 - H 7 / 52. BD*( 2) C 2 - O 3 2.87 1.13 0.051 5. BD ( 1) C 2 - O 3 / 23. RY*( 1) C 2 1.38 2.34 0.051 5. BD ( 1) C 2 - O 3 / 53. BD*( 1) C 2 - H 4 0.62 2.15 0.033 6. BD ( 2) C 2 - O 3 / 48. BD*( 1) N 1 - H 5 1.11 1.21 0.033 6. BD ( 2) C 2 - O 3 / 50. BD*( 1) N 1 - H 7 1.11 1.21 0.033 7. BD ( 1) C 2 - H 4 / 13. RY*( 1) N 1 1.04 1.96 0.040 7. BD ( 1) C 2 - H 4 / 33. RY*( 1) O 3 3.09 2.39 0.077 7. BD ( 1) C 2 - H 4 / 47. BD*( 1) N 1 - C 2 3.96 1.20 0.063 7. BD ( 1) C 2 - H 4 / 49. BD*( 1) N 1 - H 6 2.02 1.46 0.049 7. BD ( 1) C 2 - H 4 / 51. BD*( 1) C 2 - O 3 0.53 1.73 0.027 8. CR ( 1) N 1 / 27. RY*( 5) C 2 0.53 17.70 0.087 8. CR ( 1) N 1 / 44. RY*( 1) H 5 0.59 16.25 0.087 8. CR ( 1) N 1 / 45. RY*( 1) H 6 0.63 16.26 0.091 8. CR ( 1) N 1 / 46. RY*( 1) H 7 0.59 16.25 0.087 9. CR ( 1) C 2 / 34. RY*( 2) O 3 0.56 13.17 0.077 9. CR ( 1) C 2 / 43. RY*( 1) H 4 0.69 12.04 0.081 9. CR ( 1) C 2 / 47. BD*( 1) N 1 - C 2 1.13 11.70 0.106 10. CR ( 1) O 3 / 23. RY*( 1) C 2 6.15 21.22 0.324 10. CR ( 1) O 3 / 53. BD*( 1) C 2 - H 4 0.51 21.03 0.094 11. LP ( 1) O 3 / 23. RY*( 1) C 2 17.11 1.85 0.159 11. LP ( 1) O 3 / 47. BD*( 1) N 1 - C 2 0.58 1.37 0.026 11. LP ( 1) O 3 / 53. BD*( 1) C 2 - H 4 2.49 1.66 0.058 12. LP ( 2) O 3 / 24. RY*( 2) C 2 5.41 2.82 0.114 12. LP ( 2) O 3 / 27. RY*( 5) C 2 0.84 2.60 0.043 12. LP ( 2) O 3 / 38. RY*( 6) O 3 0.70 2.76 0.041 12. LP ( 2) O 3 / 47. BD*( 1) N 1 - C 2 61.86 0.86 0.208 12. LP ( 2) O 3 / 53. BD*( 1) C 2 - H 4 22.28 1.15 0.147 47. BD*( 1) N 1 - C 2 / 14. RY*( 2) N 1 1.83 0.84 0.146 47. BD*( 1) N 1 - C 2 / 16. RY*( 4) N 1 1.04 1.64 0.155 47. BD*( 1) N 1 - C 2 / 24. RY*( 2) C 2 1.68 1.96 0.209 47. BD*( 1) N 1 - C 2 / 53. BD*( 1) C 2 - H 4 0.59 0.29 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4NO) 1. BD ( 1) N 1 - C 2 1.99617 -1.18697 33(v),47(g),53(g) 2. BD ( 1) N 1 - H 5 1.99203 -1.15993 52(v),25(v),51(v),26(v) 3. BD ( 1) N 1 - H 6 1.99556 -1.15290 23(v),53(v),51(v) 4. BD ( 1) N 1 - H 7 1.99203 -1.15993 52(v),25(v),51(v),26(v) 5. BD ( 1) C 2 - O 3 1.99816 -1.68691 23(g),53(g) 6. BD ( 2) C 2 - O 3 1.99561 -0.78428 48(v),50(v) 7. BD ( 1) C 2 - H 4 1.98477 -1.02816 47(g),33(v),49(v),13(v) 51(g) 8. CR ( 1) N 1 1.99969 -15.79107 45(v),44(v),46(v),27(v) 9. CR ( 1) C 2 1.99959 -11.52843 47(g),43(v),34(v) 10. CR ( 1) O 3 1.99978 -20.57140 23(v),53(v) 11. LP ( 1) O 3 1.98420 -1.19978 23(v),53(v),47(v) 12. LP ( 2) O 3 1.85338 -0.69382 47(v),53(v),24(v),27(v) 38(g) 13. RY*( 1) N 1 0.00164 0.92749 14. RY*( 2) N 1 0.00099 1.01137 15. RY*( 3) N 1 0.00023 1.92933 16. RY*( 4) N 1 0.00005 1.80464 17. RY*( 5) N 1 0.00001 1.38520 18. RY*( 6) N 1 0.00000 2.16732 19. RY*( 7) N 1 0.00000 0.99698 20. RY*( 8) N 1 0.00000 1.73487 21. RY*( 9) N 1 0.00000 3.67554 22. RY*( 10) N 1 0.00000 2.04041 23. RY*( 1) C 2 0.01321 0.65021 24. RY*( 2) C 2 0.00692 2.12334 25. RY*( 3) C 2 0.00170 0.75428 26. RY*( 4) C 2 0.00142 1.02619 27. RY*( 5) C 2 0.00009 1.90797 28. RY*( 6) C 2 0.00003 2.03197 29. RY*( 7) C 2 0.00001 3.39350 30. RY*( 8) C 2 0.00000 1.78878 31. RY*( 9) C 2 0.00000 2.05031 32. RY*( 10) C 2 0.00000 2.01441 33. RY*( 1) O 3 0.00337 1.36360 34. RY*( 2) O 3 0.00037 1.64277 35. RY*( 3) O 3 0.00006 1.28893 36. RY*( 4) O 3 0.00002 2.38954 37. RY*( 5) O 3 0.00000 1.04096 38. RY*( 6) O 3 0.00000 2.06354 39. RY*( 7) O 3 0.00000 1.90476 40. RY*( 8) O 3 0.00000 1.84419 41. RY*( 9) O 3 0.00000 3.51395 42. RY*( 10) O 3 0.00000 1.88943 43. RY*( 1) H 4 0.00165 0.50741 44. RY*( 1) H 5 0.00034 0.45443 45. RY*( 1) H 6 0.00139 0.47335 46. RY*( 1) H 7 0.00034 0.45443 47. BD*( 1) N 1 - C 2 0.11360 0.16820 14(g),24(g),16(g) 48. BD*( 1) N 1 - H 5 0.00331 0.42840 49. BD*( 1) N 1 - H 6 0.00441 0.43540 50. BD*( 1) N 1 - H 7 0.00331 0.42840 51. BD*( 1) C 2 - O 3 0.00319 0.69707 52. BD*( 2) C 2 - O 3 0.01093 -0.02986 53. BD*( 1) C 2 - H 4 0.03638 0.46046 ------------------------------- Total Lewis 23.79099 ( 99.1291%) Valence non-Lewis 0.17514 ( 0.7297%) Rydberg non-Lewis 0.03388 ( 0.1412%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-2\SP\RMP2-FC\6-31G(d)\C1H4N1O1(1+)\ZDANOVSKAIA\01-J un-2018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\N-protonated formamide\\1,1\N\C,1,1.567027359\O,2,1.187569795,1, 118.0329256\H,2,1.095022526,1,111.2815431,3,180.,0\H,1,1.032364012,2,1 11.9231054,3,119.5062963,0\H,1,1.03264843,2,108.041598,3,0.,0\H,1,1.03 2364012,2,111.9231054,3,-119.5062963,0\\Version=EM64L-G09RevD.01\State =1-A'\HF=-169.2313501\MP2=-169.701123\RMSD=6.465e-09\PG=CS [SG(C1H2N1O 1),X(H2)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 1.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 16:51:04 2018.