Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/94970/Gau-27762.inp" -scrdir="/scratch/webmo-13362/94970/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27763. 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 11-Mar-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------- C4H4O furan C2v --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.36064 B2 1.43581 B3 1.36064 B4 1.36427 B5 1.07937 B6 1.08108 B7 1.08108 B8 1.07937 A1 106.08793 A2 106.08793 A3 110.53335 A4 133.84582 A5 127.3851 A6 126.52697 A7 133.84582 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360640 3 6 0 1.379584 0.000000 1.758522 4 6 0 2.104152 0.000000 0.606852 5 8 0 1.277595 0.000000 -0.478521 6 1 0 3.161212 0.000000 0.388523 7 1 0 1.772238 0.000000 2.765774 8 1 0 -0.868731 0.000000 2.004100 9 1 0 -0.778450 0.000000 -0.747703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360640 0.000000 3 C 2.235095 1.435814 0.000000 4 C 2.189914 2.235095 1.360640 0.000000 5 O 1.364269 2.239366 2.239366 1.364269 0.000000 6 H 3.184998 3.307306 2.247464 1.079372 2.073591 7 H 3.284865 2.261688 1.081081 2.184288 3.281787 8 H 2.184288 1.081081 2.261688 3.284865 3.281787 9 H 1.079372 2.247464 3.307306 3.184998 2.073591 6 7 8 9 6 H 0.000000 7 H 2.753284 0.000000 8 H 4.341720 2.748612 0.000000 9 H 4.100238 4.341720 2.753284 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.094957 0.347361 2 6 0 0.000000 0.717907 -0.959993 3 6 0 0.000000 -0.717907 -0.959993 4 6 0 0.000000 -1.094957 0.347361 5 8 0 0.000000 0.000000 1.161179 6 1 0 0.000000 -2.050119 0.850064 7 1 0 0.000000 -1.374306 -1.818990 8 1 0 0.000000 1.374306 -1.818990 9 1 0 0.000000 2.050119 0.850064 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4600481 9.2471871 4.6762033 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 0.3047524880D+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 **** 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 0.3047524880D+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 **** 4 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 **** 5 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 **** 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 **** 8 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 **** 9 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 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6952418599 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 1.15D-03 NBF= 34 9 11 29 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 29 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=7765953. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.020581636 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21132 -10.23163 -10.23162 -10.18443 -10.18402 Alpha occ. eigenvalues -- -1.10316 -0.79270 -0.73932 -0.59315 -0.56550 Alpha occ. eigenvalues -- -0.53649 -0.44165 -0.44165 -0.40762 -0.39346 Alpha occ. eigenvalues -- -0.36677 -0.27349 -0.22445 Alpha virt. eigenvalues -- 0.01965 0.07855 0.11752 0.14140 0.15498 Alpha virt. eigenvalues -- 0.16637 0.19594 0.20560 0.31410 0.37869 Alpha virt. eigenvalues -- 0.43327 0.51529 0.53358 0.58137 0.58176 Alpha virt. eigenvalues -- 0.58517 0.59290 0.61488 0.62906 0.67562 Alpha virt. eigenvalues -- 0.67949 0.80100 0.82836 0.84203 0.90755 Alpha virt. eigenvalues -- 0.90840 0.98222 0.98782 1.01649 1.03540 Alpha virt. eigenvalues -- 1.13376 1.13895 1.34886 1.37566 1.38531 Alpha virt. eigenvalues -- 1.39388 1.53587 1.55396 1.56616 1.57387 Alpha virt. eigenvalues -- 1.68075 1.84140 1.93122 2.01361 2.05479 Alpha virt. eigenvalues -- 2.08599 2.19755 2.21959 2.25997 2.26054 Alpha virt. eigenvalues -- 2.32026 2.39868 2.57381 2.62507 2.62924 Alpha virt. eigenvalues -- 2.70314 2.78263 2.93157 2.94841 3.10100 Alpha virt. eigenvalues -- 3.93759 4.14807 4.14922 4.28761 4.46258 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.21132 -10.23163 -10.23162 -10.18443 -10.18402 1 1 C 1S 0.00000 0.70203 0.70194 -0.00547 -0.00548 2 2S 0.00031 0.03495 0.03433 -0.00067 -0.00065 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00032 -0.00083 -0.00085 0.00004 0.00015 5 2PZ 0.00026 0.00048 0.00061 0.00031 0.00018 6 3S -0.00178 -0.01110 -0.00537 0.00432 0.00681 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00109 0.00287 -0.00166 -0.00138 -0.00250 9 3PZ -0.00100 0.00327 -0.00013 -0.00164 -0.00235 10 4XX 0.00000 -0.00671 -0.00696 -0.00007 -0.00007 11 4YY 0.00004 -0.00638 -0.00615 -0.00004 -0.00016 12 4ZZ 0.00013 -0.00643 -0.00641 -0.00015 -0.00023 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 -0.00009 -0.00008 -0.00010 -0.00002 -0.00009 16 2 C 1S 0.00000 0.00514 0.00518 0.70186 0.70212 17 2S 0.00008 -0.00016 -0.00003 0.03491 0.03553 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00007 -0.00004 -0.00016 0.00003 -0.00034 20 2PZ -0.00005 -0.00021 -0.00031 0.00015 0.00028 21 3S -0.00024 0.00711 0.00130 -0.00794 -0.01818 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00047 -0.00016 0.00076 -0.00013 0.00422 24 3PZ 0.00018 0.00350 0.00009 -0.00175 -0.00405 25 4XX -0.00002 -0.00017 -0.00010 -0.00689 -0.00664 26 4YY -0.00005 -0.00030 -0.00010 -0.00692 -0.00625 27 4ZZ -0.00014 -0.00023 -0.00027 -0.00663 -0.00629 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 0.00001 0.00007 -0.00001 -0.00005 -0.00007 31 3 C 1S 0.00000 -0.00514 0.00518 0.70186 -0.70212 32 2S 0.00008 0.00016 -0.00003 0.03491 -0.03553 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00007 -0.00004 0.00016 -0.00003 -0.00034 35 2PZ -0.00005 0.00021 -0.00031 0.00015 -0.00028 36 3S -0.00024 -0.00711 0.00130 -0.00794 0.01818 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00047 -0.00016 -0.00076 0.00013 0.00422 39 3PZ 0.00018 -0.00350 0.00009 -0.00175 0.00405 40 4XX -0.00002 0.00017 -0.00010 -0.00689 0.00664 41 4YY -0.00005 0.00030 -0.00010 -0.00692 0.00625 42 4ZZ -0.00014 0.00023 -0.00027 -0.00663 0.00629 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 -0.00001 0.00007 0.00001 0.00005 -0.00007 46 4 C 1S 0.00000 -0.70203 0.70194 -0.00547 0.00548 47 2S 0.00031 -0.03495 0.03433 -0.00067 0.00065 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00032 -0.00083 0.00085 -0.00004 0.00015 50 2PZ 0.00026 -0.00048 0.00061 0.00031 -0.00018 51 3S -0.00178 0.01110 -0.00537 0.00432 -0.00681 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00109 0.00287 0.00166 0.00138 -0.00250 54 3PZ -0.00100 -0.00327 -0.00013 -0.00164 0.00235 55 4XX 0.00000 0.00671 -0.00696 -0.00007 0.00007 56 4YY 0.00004 0.00638 -0.00615 -0.00004 0.00016 57 4ZZ 0.00013 0.00643 -0.00641 -0.00015 0.00023 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00009 -0.00008 0.00010 0.00002 -0.00009 61 5 O 1S 0.99271 0.00000 0.00001 0.00008 0.00000 62 2S 0.02573 0.00000 0.00074 0.00032 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 65 2PZ -0.00094 0.00000 -0.00005 -0.00010 0.00000 66 3S 0.01335 0.00000 -0.00275 -0.00229 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.00113 0.00000 0.00000 -0.00058 69 3PZ -0.00043 0.00000 0.00217 0.00071 0.00000 70 4XX -0.00819 0.00000 0.00076 0.00022 0.00000 71 4YY -0.00825 0.00000 -0.00041 0.00025 0.00000 72 4ZZ -0.00826 0.00000 -0.00024 0.00029 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00057 0.00000 0.00000 0.00001 76 6 H 1S 0.00009 0.00053 -0.00027 -0.00002 -0.00004 77 2S -0.00005 -0.00002 0.00203 0.00039 -0.00058 78 7 H 1S 0.00009 0.00000 -0.00010 -0.00041 0.00040 79 2S 0.00016 -0.00041 -0.00028 0.00093 -0.00018 80 8 H 1S 0.00009 0.00000 -0.00010 -0.00041 -0.00040 81 2S 0.00016 0.00041 -0.00028 0.00093 0.00018 82 9 H 1S 0.00009 -0.00053 -0.00027 -0.00002 0.00004 83 2S -0.00005 0.00002 0.00203 0.00039 0.00058 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -1.10316 -0.79270 -0.73932 -0.59315 -0.56550 1 1 C 1S -0.07245 -0.05378 -0.13672 -0.01308 -0.10305 2 2S 0.13415 0.10601 0.27839 0.02954 0.21579 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.09756 -0.00807 -0.01882 -0.04443 0.16302 5 2PZ 0.04687 -0.13721 0.01178 0.23404 -0.00031 6 3S 0.02484 0.06428 0.19949 0.00185 0.19263 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.02282 0.00121 0.01816 0.00249 0.06650 9 3PZ 0.00382 -0.01583 -0.00526 0.06516 0.01132 10 4XX -0.01190 -0.00488 -0.01539 -0.00451 -0.00742 11 4YY 0.01410 -0.00305 -0.00198 0.00786 -0.00056 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64 2PY 0.84964 65 2PZ 1.04069 66 3S 0.95902 67 3PX 0.64302 68 3PY 0.37817 69 3PZ 0.57074 70 4XX -0.01082 71 4YY 0.01193 72 4ZZ -0.00321 73 4XY 0.00826 74 4XZ 0.00544 75 4YZ 0.01349 76 6 H 1S 0.52959 77 2S 0.31586 78 7 H 1S 0.52785 79 2S 0.33190 80 8 H 1S 0.52785 81 2S 0.33190 82 9 H 1S 0.52959 83 2S 0.31586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828747 0.593552 -0.054597 -0.115262 0.321118 0.006003 2 C 0.593552 4.909787 0.501270 -0.054597 -0.057787 0.003752 3 C -0.054597 0.501270 4.909787 0.593552 -0.057787 -0.045593 4 C -0.115262 -0.054597 0.593552 4.828747 0.321118 0.375658 5 O 0.321118 -0.057787 -0.057787 0.321118 7.940419 -0.039794 6 H 0.006003 0.003752 -0.045593 0.375658 -0.039794 0.546263 7 H 0.005937 -0.036201 0.362562 -0.040268 0.003411 -0.000547 8 H -0.040268 0.362562 -0.036201 0.005937 0.003411 -0.000120 9 H 0.375658 -0.045593 0.003752 0.006003 -0.039794 -0.000166 7 8 9 1 C 0.005937 -0.040268 0.375658 2 C -0.036201 0.362562 -0.045593 3 C 0.362562 -0.036201 0.003752 4 C -0.040268 0.005937 0.006003 5 O 0.003411 0.003411 -0.039794 6 H -0.000547 -0.000120 -0.000166 7 H 0.567039 -0.002059 -0.000120 8 H -0.002059 0.567039 -0.000547 9 H -0.000120 -0.000547 0.546263 Mulliken charges: 1 1 C 0.079112 2 C -0.176745 3 C -0.176745 4 C 0.079112 5 O -0.394317 6 H 0.154545 7 H 0.140246 8 H 0.140246 9 H 0.154545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233657 2 C -0.036498 3 C -0.036498 4 C 0.233657 5 O -0.394317 Electronic spatial extent (au): = 290.1819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6325 Tot= 0.6325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0426 YY= -23.6951 ZZ= -27.6258 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5881 YY= 3.7594 ZZ= -0.1713 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4050 XYY= 0.0000 XXY= 0.0000 XXZ= 3.0019 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.1111 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.3717 YYYY= -161.2112 ZZZZ= -161.6165 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.9454 XXZZ= -34.6267 YYZZ= -47.5506 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.606952418599D+02 E-N=-8.570098626579D+02 KE= 2.278876319844D+02 Symmetry A1 KE= 1.428614154240D+02 Symmetry A2 KE= 2.435183867367D+00 Symmetry B1 KE= 6.313785316159D+00 Symmetry B2 KE= 7.627724737696D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.211316 29.026431 2 (B2)--O -10.231633 15.882119 3 (A1)--O -10.231618 15.880656 4 (A1)--O -10.184428 15.875435 5 (B2)--O -10.184018 15.884042 6 (A1)--O -1.103157 2.492726 7 (A1)--O -0.792702 1.777336 8 (B2)--O -0.739325 1.788677 9 (B2)--O -0.593152 1.662602 10 (A1)--O -0.565499 1.465618 11 (A1)--O -0.536486 1.289249 12 (B2)--O -0.441650 1.566039 13 (B1)--O -0.441647 1.641324 14 (B2)--O -0.407624 1.355144 15 (A1)--O -0.393457 1.510409 16 (A1)--O -0.366769 2.112848 17 (B1)--O -0.273494 1.515568 18 (A2)--O -0.224455 1.217592 19 (B1)--V 0.019652 1.752154 20 (A2)--V 0.078549 1.454283 21 (A1)--V 0.117518 0.997879 22 (A1)--V 0.141404 1.611018 23 (B2)--V 0.154977 1.087181 24 (B2)--V 0.166367 1.061125 25 (A1)--V 0.195945 1.469358 26 (B2)--V 0.205601 1.981553 27 (A1)--V 0.314100 1.457758 28 (B2)--V 0.378694 1.309971 29 (B2)--V 0.433273 2.549589 30 (A1)--V 0.515287 1.614693 31 (B1)--V 0.533584 1.994362 32 (B2)--V 0.581373 2.394640 33 (A1)--V 0.581765 2.945580 34 (A2)--V 0.585173 1.975261 35 (A1)--V 0.592898 2.126980 36 (B1)--V 0.614876 2.122544 37 (B2)--V 0.629061 2.233153 38 (A1)--V 0.675617 1.980584 39 (A2)--V 0.679488 2.231641 40 (B2)--V 0.801003 2.487565 41 (A1)--V 0.828362 2.700521 42 (B2)--V 0.842030 2.874230 43 (B2)--V 0.907545 2.443321 44 (A1)--V 0.908401 2.492118 45 (B1)--V 0.982220 3.511216 46 (A1)--V 0.987818 2.204514 47 (A1)--V 1.016487 2.669176 48 (B2)--V 1.035396 2.632959 49 (B2)--V 1.133755 2.488008 50 (A1)--V 1.138946 2.285559 51 (B1)--V 1.348859 2.505886 52 (A2)--V 1.375663 2.531455 53 (B2)--V 1.385309 2.780815 54 (B1)--V 1.393884 2.531956 55 (B2)--V 1.535872 2.655241 56 (A2)--V 1.553958 2.780854 57 (B1)--V 1.566156 2.731478 58 (A1)--V 1.573871 2.974962 59 (A1)--V 1.680747 2.857926 60 (A1)--V 1.841404 3.269230 61 (A1)--V 1.931224 3.482066 62 (B2)--V 2.013612 3.619228 63 (A1)--V 2.054787 3.638707 64 (B2)--V 2.085991 3.925281 65 (A2)--V 2.197552 3.403113 66 (A1)--V 2.219585 3.838670 67 (B2)--V 2.259966 3.602157 68 (B1)--V 2.260536 3.490248 69 (A2)--V 2.320261 3.558067 70 (B1)--V 2.398685 3.632529 71 (A2)--V 2.573806 3.824259 72 (A1)--V 2.625068 4.475584 73 (B2)--V 2.629242 4.309057 74 (A1)--V 2.703141 4.736889 75 (B2)--V 2.782632 4.681582 76 (A1)--V 2.931567 4.474291 77 (B2)--V 2.948414 4.731757 78 (B2)--V 3.100996 4.822143 79 (A1)--V 3.937593 10.686982 80 (B2)--V 4.148066 10.159670 81 (A1)--V 4.149223 10.506221 82 (A1)--V 4.287605 9.956202 83 (B2)--V 4.462577 10.219766 Total kinetic energy from orbitals= 2.278876319844D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/94970/Gau-27763.EIn" output file "/scratch/webmo-13362/94970/Gau-27763.EOu" message file "/scratch/webmo-13362/94970/Gau-27763.EMs" fchk file "/scratch/webmo-13362/94970/Gau-27763.EFC" mat. el file "/scratch/webmo-13362/94970/Gau-27763.EUF" Writing Wrt12E file "/scratch/webmo-13362/94970/Gau-27763.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 3486 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C4H4O furan C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.23160 2 C 1 s Val( 2s) 0.94976 -0.12765 3 C 1 s Ryd( 3s) 0.00109 0.92253 4 C 1 s Ryd( 4s) 0.00012 4.11417 5 C 1 px Val( 2p) 1.06397 -0.12097 6 C 1 px Ryd( 3p) 0.00229 0.58174 7 C 1 py Val( 2p) 0.92808 -0.01732 8 C 1 py Ryd( 3p) 0.00451 0.95146 9 C 1 pz Val( 2p) 0.94427 0.00098 10 C 1 pz Ryd( 3p) 0.00668 0.64726 11 C 1 dxy Ryd( 3d) 0.00075 1.88223 12 C 1 dxz Ryd( 3d) 0.00107 1.94491 13 C 1 dyz Ryd( 3d) 0.00221 2.40259 14 C 1 dx2y2 Ryd( 3d) 0.00120 2.21650 15 C 1 dz2 Ryd( 3d) 0.00097 2.35593 16 C 2 s Cor( 1s) 2.00000 -10.18421 17 C 2 s Val( 2s) 0.98816 -0.10134 18 C 2 s Ryd( 3s) 0.00050 1.10410 19 C 2 s Ryd( 4s) 0.00005 4.14553 20 C 2 px Val( 2p) 1.08051 -0.10263 21 C 2 px Ryd( 3p) 0.00094 0.61235 22 C 2 py Val( 2p) 1.09411 -0.02277 23 C 2 py Ryd( 3p) 0.00286 0.80097 24 C 2 pz Val( 2p) 1.16561 -0.03218 25 C 2 pz Ryd( 3p) 0.00418 0.91163 26 C 2 dxy Ryd( 3d) 0.00052 1.86995 27 C 2 dxz Ryd( 3d) 0.00075 1.87981 28 C 2 dyz Ryd( 3d) 0.00095 2.29118 29 C 2 dx2y2 Ryd( 3d) 0.00071 2.26911 30 C 2 dz2 Ryd( 3d) 0.00092 2.38108 31 C 3 s Cor( 1s) 2.00000 -10.18421 32 C 3 s Val( 2s) 0.98816 -0.10134 33 C 3 s Ryd( 3s) 0.00050 1.10410 34 C 3 s Ryd( 4s) 0.00005 4.14553 35 C 3 px Val( 2p) 1.08051 -0.10263 36 C 3 px Ryd( 3p) 0.00094 0.61235 37 C 3 py Val( 2p) 1.09411 -0.02277 38 C 3 py Ryd( 3p) 0.00286 0.80097 39 C 3 pz Val( 2p) 1.16561 -0.03218 40 C 3 pz Ryd( 3p) 0.00418 0.91163 41 C 3 dxy Ryd( 3d) 0.00052 1.86995 42 C 3 dxz Ryd( 3d) 0.00075 1.87981 43 C 3 dyz Ryd( 3d) 0.00095 2.29118 44 C 3 dx2y2 Ryd( 3d) 0.00071 2.26911 45 C 3 dz2 Ryd( 3d) 0.00092 2.38108 46 C 4 s Cor( 1s) 2.00000 -10.23160 47 C 4 s Val( 2s) 0.94976 -0.12765 48 C 4 s Ryd( 3s) 0.00109 0.92253 49 C 4 s Ryd( 4s) 0.00012 4.11417 50 C 4 px Val( 2p) 1.06397 -0.12097 51 C 4 px Ryd( 3p) 0.00229 0.58174 52 C 4 py Val( 2p) 0.92808 -0.01732 53 C 4 py Ryd( 3p) 0.00451 0.95146 54 C 4 pz Val( 2p) 0.94427 0.00098 55 C 4 pz Ryd( 3p) 0.00668 0.64726 56 C 4 dxy Ryd( 3d) 0.00075 1.88223 57 C 4 dxz Ryd( 3d) 0.00107 1.94491 58 C 4 dyz Ryd( 3d) 0.00221 2.40259 59 C 4 dx2y2 Ryd( 3d) 0.00120 2.21650 60 C 4 dz2 Ryd( 3d) 0.00097 2.35593 61 O 5 s Cor( 1s) 2.00000 -19.21129 62 O 5 s Val( 2s) 1.60522 -0.72103 63 O 5 s Ryd( 3s) 0.00033 1.78221 64 O 5 s Ryd( 4s) 0.00002 3.80573 65 O 5 px Val( 2p) 1.69430 -0.31880 66 O 5 px Ryd( 3p) 0.00073 0.99663 67 O 5 py Val( 2p) 1.39399 -0.29751 68 O 5 py Ryd( 3p) 0.00131 1.36032 69 O 5 pz Val( 2p) 1.75035 -0.34422 70 O 5 pz Ryd( 3p) 0.00240 1.13802 71 O 5 dxy Ryd( 3d) 0.00065 1.91128 72 O 5 dxz Ryd( 3d) 0.00269 1.85941 73 O 5 dyz Ryd( 3d) 0.00312 2.60148 74 O 5 dx2y2 Ryd( 3d) 0.00092 2.21603 75 O 5 dz2 Ryd( 3d) 0.00280 2.03812 76 H 6 s Val( 1s) 0.77266 0.09601 77 H 6 s Ryd( 2s) 0.00036 0.54329 78 H 7 s Val( 1s) 0.74946 0.11326 79 H 7 s Ryd( 2s) 0.00034 0.56020 80 H 8 s Val( 1s) 0.74946 0.11326 81 H 8 s Ryd( 2s) 0.00034 0.56020 82 H 9 s Val( 1s) 0.77266 0.09601 83 H 9 s Ryd( 2s) 0.00036 0.54329 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.09302 2.00000 3.88608 0.02090 5.90698 C 2 -0.34078 2.00000 4.32839 0.01239 6.34078 C 3 -0.34078 2.00000 4.32839 0.01239 6.34078 C 4 0.09302 2.00000 3.88608 0.02090 5.90698 O 5 -0.45885 2.00000 6.44387 0.01498 8.45885 H 6 0.22698 0.00000 0.77266 0.00036 0.77302 H 7 0.25020 0.00000 0.74946 0.00034 0.74980 H 8 0.25020 0.00000 0.74946 0.00034 0.74980 H 9 0.22698 0.00000 0.77266 0.00036 0.77302 ==================================================================== * Total * 0.00000 9.99999 25.91704 0.08297 36.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 25.91704 ( 99.6809% of 26) Natural Minimal Basis 35.91703 ( 99.7695% of 36) Natural Rydberg Basis 0.08297 ( 0.2305% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 2.94)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.99)2p( 3.34)3p( 0.01) C 3 [core]2s( 0.99)2p( 3.34)3p( 0.01) C 4 [core]2s( 0.95)2p( 2.94)3p( 0.01)3d( 0.01) O 5 [core]2s( 1.61)2p( 4.84)3d( 0.01) H 6 1s( 0.77) H 7 1s( 0.75) H 8 1s( 0.75) H 9 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.93239 2.06761 5 10 0 3 2 2 2 2 1.88 34.73375 1.26625 5 11 0 2 1 2 3 2 1.78 34.73375 1.26625 5 11 0 2 1 2 4 2 1.69 35.30718 0.69282 5 11 0 2 0 2 5 2 1.59 35.30718 0.69282 5 11 0 2 0 2 6 2 1.43 35.30718 0.69282 5 11 0 2 0 2 7 2 1.40 35.30718 0.69282 5 11 0 2 0 2 8 2 1.69 35.30718 0.69282 5 11 0 2 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 25.30719 ( 97.335% of 26) ================== ============================= Total Lewis 35.30718 ( 98.075% of 36) ----------------------------------------------------- Valence non-Lewis 0.65373 ( 1.816% of 36) Rydberg non-Lewis 0.03909 ( 0.109% of 36) ================== ============================= Total non-Lewis 0.69282 ( 1.925% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.97395) LP ( 1) O 5 s( 37.44%)p 1.67( 62.47%)d 0.00( 0.09%) 0.0000 0.6119 0.0033 -0.0010 0.0000 0.0000 0.0000 0.0000 0.7903 -0.0083 0.0000 0.0000 0.0000 -0.0026 -0.0302 7. (1.69684) LP ( 2) O 5 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9993 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0386 0.0000 0.0000 0.0000 8. (1.98803) BD ( 1) C 1- C 2 ( 49.22%) 0.7016* C 1 s( 41.18%)p 1.43( 58.74%)d 0.00( 0.07%) 0.0000 0.6417 0.0005 -0.0044 0.0000 0.0000 -0.1442 0.0349 -0.7517 -0.0209 0.0000 0.0000 0.0149 -0.0037 0.0220 ( 50.78%) 0.7126* C 2 s( 34.34%)p 1.91( 65.58%)d 0.00( 0.08%) 0.0000 0.5859 -0.0115 -0.0008 0.0000 0.0000 0.3109 0.0393 0.7467 0.0095 0.0000 0.0000 0.0088 -0.0057 0.0262 9. (1.88313) BD ( 2) C 1- C 2 ( 49.49%) 0.7035* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0274 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0224 0.0000 0.0000 0.0000 ( 50.51%) 0.7107* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0234 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0279 0.0000 0.0000 0.0000 10. (1.99030) BD ( 1) C 1- O 5 ( 30.36%) 0.5510* C 1 s( 23.19%)p 3.30( 76.56%)d 0.01( 0.25%) 0.0000 0.4810 -0.0238 0.0020 0.0000 0.0000 -0.6854 -0.0223 0.5384 0.0740 0.0000 0.0000 -0.0409 -0.0291 0.0013 ( 69.64%) 0.8345* O 5 s( 31.25%)p 2.19( 68.58%)d 0.01( 0.17%) 0.0000 0.5590 -0.0033 0.0008 0.0000 0.0000 0.7062 0.0149 -0.4320 0.0155 0.0000 0.0000 -0.0332 -0.0178 0.0171 11. (1.98688) BD ( 1) C 1- H 9 ( 61.55%) 0.7845* C 1 s( 35.55%)p 1.81( 64.37%)d 0.00( 0.08%) 0.0000 0.5961 0.0086 0.0031 0.0000 0.0000 0.7105 -0.0138 0.3724 0.0011 0.0000 0.0000 0.0231 -0.0163 -0.0028 ( 38.45%) 0.6201* H 9 s(100.00%) 1.0000 0.0017 12. (1.97074) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 32.72%)p 2.05( 67.21%)d 0.00( 0.06%) 0.0000 0.5720 -0.0004 -0.0018 0.0000 0.0000 -0.8115 -0.0066 -0.1101 -0.0386 0.0000 0.0000 -0.0034 -0.0240 -0.0065 ( 50.00%) 0.7071* C 3 s( 32.72%)p 2.05( 67.21%)d 0.00( 0.06%) 0.0000 0.5720 -0.0004 -0.0018 0.0000 0.0000 0.8115 0.0066 -0.1101 -0.0386 0.0000 0.0000 0.0034 -0.0240 -0.0065 13. (1.98449) BD ( 1) C 2- H 8 ( 62.61%) 0.7913* C 2 s( 32.82%)p 2.05( 67.12%)d 0.00( 0.07%) 0.0000 0.5728 0.0088 0.0021 0.0000 0.0000 0.4927 -0.0051 -0.6545 0.0044 0.0000 0.0000 -0.0203 -0.0104 0.0116 ( 37.39%) 0.6115* H 8 s(100.00%) 1.0000 0.0007 14. (1.98803) BD ( 1) C 3- C 4 ( 50.78%) 0.7126* C 3 s( 34.34%)p 1.91( 65.58%)d 0.00( 0.08%) 0.0000 0.5859 -0.0115 -0.0008 0.0000 0.0000 -0.3109 -0.0393 0.7467 0.0095 0.0000 0.0000 -0.0088 -0.0057 0.0262 ( 49.22%) 0.7016* C 4 s( 41.18%)p 1.43( 58.74%)d 0.00( 0.07%) 0.0000 0.6417 0.0005 -0.0044 0.0000 0.0000 0.1442 -0.0349 -0.7517 -0.0209 0.0000 0.0000 -0.0149 -0.0037 0.0220 15. (1.88313) BD ( 2) C 3- C 4 ( 50.51%) 0.7107* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0002 0.0279 0.0000 0.0000 0.0000 ( 49.49%) 0.7035* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0274 0.0000 0.0000 0.0000 0.0000 0.0131 -0.0224 0.0000 0.0000 0.0000 16. (1.98449) BD ( 1) C 3- H 7 ( 62.61%) 0.7913* C 3 s( 32.82%)p 2.05( 67.12%)d 0.00( 0.07%) 0.0000 0.5728 0.0088 0.0021 0.0000 0.0000 -0.4927 0.0051 -0.6545 0.0044 0.0000 0.0000 0.0203 -0.0104 0.0116 ( 37.39%) 0.6115* H 7 s(100.00%) 1.0000 0.0007 17. (1.99030) BD ( 1) C 4- O 5 ( 30.36%) 0.5510* C 4 s( 23.19%)p 3.30( 76.56%)d 0.01( 0.25%) 0.0000 0.4810 -0.0238 0.0020 0.0000 0.0000 0.6854 0.0223 0.5384 0.0740 0.0000 0.0000 0.0409 -0.0291 0.0013 ( 69.64%) 0.8345* O 5 s( 31.25%)p 2.19( 68.58%)d 0.01( 0.17%) 0.0000 0.5590 -0.0033 0.0008 0.0000 0.0000 -0.7062 -0.0149 -0.4320 0.0155 0.0000 0.0000 0.0332 -0.0178 0.0171 18. (1.98688) BD ( 1) C 4- H 6 ( 61.55%) 0.7845* C 4 s( 35.55%)p 1.81( 64.37%)d 0.00( 0.08%) 0.0000 0.5961 0.0086 0.0031 0.0000 0.0000 -0.7105 0.0138 0.3724 0.0011 0.0000 0.0000 -0.0231 -0.0163 -0.0028 ( 38.45%) 0.6201* H 6 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 19. (0.01296) BD*( 1) C 1- C 2 ( 50.78%) 0.7126* C 1 s( 41.18%)p 1.43( 58.74%)d 0.00( 0.07%) 0.0000 0.6417 0.0005 -0.0044 0.0000 0.0000 -0.1442 0.0349 -0.7517 -0.0209 0.0000 0.0000 0.0149 -0.0037 0.0220 ( 49.22%) -0.7016* C 2 s( 34.34%)p 1.91( 65.58%)d 0.00( 0.08%) 0.0000 0.5859 -0.0115 -0.0008 0.0000 0.0000 0.3109 0.0393 0.7467 0.0095 0.0000 0.0000 0.0088 -0.0057 0.0262 20. (0.26391) BD*( 2) C 1- C 2 ( 50.51%) 0.7107* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0274 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0224 0.0000 0.0000 0.0000 ( 49.49%) -0.7035* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0234 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0279 0.0000 0.0000 0.0000 21. (0.01854) BD*( 1) C 1- O 5 ( 69.64%) 0.8345* C 1 s( 23.19%)p 3.30( 76.56%)d 0.01( 0.25%) 0.0000 0.4810 -0.0238 0.0020 0.0000 0.0000 -0.6854 -0.0223 0.5384 0.0740 0.0000 0.0000 -0.0409 -0.0291 0.0013 ( 30.36%) -0.5510* O 5 s( 31.25%)p 2.19( 68.58%)d 0.01( 0.17%) 0.0000 0.5590 -0.0033 0.0008 0.0000 0.0000 0.7062 0.0149 -0.4320 0.0155 0.0000 0.0000 -0.0332 -0.0178 0.0171 22. (0.01416) BD*( 1) C 1- H 9 ( 38.45%) 0.6201* C 1 s( 35.55%)p 1.81( 64.37%)d 0.00( 0.08%) 0.0000 -0.5961 -0.0086 -0.0031 0.0000 0.0000 -0.7105 0.0138 -0.3724 -0.0011 0.0000 0.0000 -0.0231 0.0163 0.0028 ( 61.55%) -0.7845* H 9 s(100.00%) -1.0000 -0.0017 23. (0.01091) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 32.72%)p 2.05( 67.21%)d 0.00( 0.06%) 0.0000 0.5720 -0.0004 -0.0018 0.0000 0.0000 -0.8115 -0.0066 -0.1101 -0.0386 0.0000 0.0000 -0.0034 -0.0240 -0.0065 ( 50.00%) -0.7071* C 3 s( 32.72%)p 2.05( 67.21%)d 0.00( 0.06%) 0.0000 0.5720 -0.0004 -0.0018 0.0000 0.0000 0.8115 0.0066 -0.1101 -0.0386 0.0000 0.0000 0.0034 -0.0240 -0.0065 24. (0.01184) BD*( 1) C 2- H 8 ( 37.39%) 0.6115* C 2 s( 32.82%)p 2.05( 67.12%)d 0.00( 0.07%) 0.0000 -0.5728 -0.0088 -0.0021 0.0000 0.0000 -0.4927 0.0051 0.6545 -0.0044 0.0000 0.0000 0.0203 0.0104 -0.0116 ( 62.61%) -0.7913* H 8 s(100.00%) -1.0000 -0.0007 25. (0.01296) BD*( 1) C 3- C 4 ( 49.22%) 0.7016* C 3 s( 34.34%)p 1.91( 65.58%)d 0.00( 0.08%) 0.0000 -0.5859 0.0115 0.0008 0.0000 0.0000 0.3109 0.0393 -0.7467 -0.0095 0.0000 0.0000 0.0088 0.0057 -0.0262 ( 50.78%) -0.7126* C 4 s( 41.18%)p 1.43( 58.74%)d 0.00( 0.07%) 0.0000 -0.6417 -0.0005 0.0044 0.0000 0.0000 -0.1442 0.0349 0.7517 0.0209 0.0000 0.0000 0.0149 0.0037 -0.0220 26. (0.26391) BD*( 2) C 3- C 4 ( 49.49%) 0.7035* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0234 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0279 0.0000 0.0000 0.0000 ( 50.51%) -0.7107* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0274 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0224 0.0000 0.0000 0.0000 27. (0.01184) BD*( 1) C 3- H 7 ( 37.39%) 0.6115* C 3 s( 32.82%)p 2.05( 67.12%)d 0.00( 0.07%) 0.0000 -0.5728 -0.0088 -0.0021 0.0000 0.0000 0.4927 -0.0051 0.6545 -0.0044 0.0000 0.0000 -0.0203 0.0104 -0.0116 ( 62.61%) -0.7913* H 7 s(100.00%) -1.0000 -0.0007 28. (0.01854) BD*( 1) C 4- O 5 ( 69.64%) 0.8345* C 4 s( 23.19%)p 3.30( 76.56%)d 0.01( 0.25%) 0.0000 0.4810 -0.0238 0.0020 0.0000 0.0000 0.6854 0.0223 0.5384 0.0740 0.0000 0.0000 0.0409 -0.0291 0.0013 ( 30.36%) -0.5510* O 5 s( 31.25%)p 2.19( 68.58%)d 0.01( 0.17%) 0.0000 0.5590 -0.0033 0.0008 0.0000 0.0000 -0.7062 -0.0149 -0.4320 0.0155 0.0000 0.0000 0.0332 -0.0178 0.0171 29. (0.01416) BD*( 1) C 4- H 6 ( 38.45%) 0.6201* C 4 s( 35.55%)p 1.81( 64.37%)d 0.00( 0.08%) 0.0000 -0.5961 -0.0086 -0.0031 0.0000 0.0000 0.7105 -0.0138 -0.3724 -0.0011 0.0000 0.0000 0.0231 0.0163 0.0028 ( 61.55%) -0.7845* H 6 s(100.00%) -1.0000 -0.0017 30. (0.00435) RY ( 1) C 1 s( 8.77%)p 8.17( 71.65%)d 2.23( 19.58%) 0.0000 0.0123 0.2920 0.0477 0.0000 0.0000 -0.0166 0.7441 0.0614 -0.3985 0.0000 0.0000 -0.2359 0.2536 0.2754 31. (0.00311) RY ( 2) C 1 s( 1.35%)p66.93( 90.40%)d 6.11( 8.25%) 0.0000 -0.0208 0.0884 -0.0726 0.0000 0.0000 0.0519 0.3182 -0.0394 0.8936 0.0000 0.0000 -0.2638 0.0324 0.1092 32. (0.00162) RY ( 3) C 1 s( 0.00%)p 1.00( 53.53%)d 0.87( 46.47%) 0.0000 0.0000 0.0000 0.0000 0.0228 0.7313 0.0000 0.0000 0.0000 0.0000 -0.5279 0.4313 0.0000 0.0000 0.0000 33. (0.00114) RY ( 4) C 1 s( 0.00%)p 1.00( 33.47%)d 1.99( 66.53%) 0.0000 0.0000 0.0000 0.0000 0.0002 -0.5785 0.0000 0.0000 0.0000 0.0000 -0.1456 0.8026 0.0000 0.0000 0.0000 34. (0.00048) RY ( 5) C 1 s( 48.53%)p 0.14( 6.87%)d 0.92( 44.60%) 0.0000 0.0062 0.6871 -0.1143 0.0000 0.0000 -0.0336 -0.2283 0.0142 0.1237 0.0000 0.0000 0.5300 0.3404 0.2219 35. (0.00025) RY ( 6) C 1 s( 24.48%)p 0.20( 4.82%)d 2.89( 70.71%) 0.0000 0.0035 0.4649 -0.1692 0.0000 0.0000 -0.0134 0.2172 -0.0028 -0.0286 0.0000 0.0000 0.0055 -0.3511 -0.7640 36. (0.00005) RY ( 7) C 1 s( 95.18%)p 0.01( 1.30%)d 0.04( 3.51%) 37. (0.00001) RY ( 8) C 1 s( 17.49%)p 1.43( 25.10%)d 3.28( 57.40%) 38. (0.00000) RY ( 9) C 1 s( 4.27%)p 0.04( 0.19%)d22.36( 95.54%) 39. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 40. (0.00326) RY ( 1) C 2 s( 5.70%)p14.91( 84.95%)d 1.64( 9.35%) 0.0000 -0.0119 0.2383 -0.0040 0.0000 0.0000 0.0302 0.2607 -0.0032 -0.8836 0.0000 0.0000 0.2984 0.0283 -0.0604 41. (0.00104) RY ( 2) C 2 s( 1.06%)p91.11( 96.84%)d 1.97( 2.09%) 0.0000 0.0104 0.0799 -0.0643 0.0000 0.0000 0.0217 -0.9399 0.0351 -0.2886 0.0000 0.0000 -0.0860 0.0639 0.0972 42. (0.00074) RY ( 3) C 2 s( 0.00%)p 1.00( 23.91%)d 3.18( 76.09%) 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.4886 0.0000 0.0000 0.0000 0.0000 0.8231 0.2888 0.0000 0.0000 0.0000 43. (0.00028) RY ( 4) C 2 s( 0.00%)p 1.00( 57.24%)d 0.75( 42.76%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.7566 0.0000 0.0000 0.0000 0.0000 0.2350 0.6103 0.0000 0.0000 0.0000 44. (0.00014) RY ( 5) C 2 s( 51.45%)p 0.23( 11.82%)d 0.71( 36.73%) 0.0000 0.0152 0.5615 -0.4460 0.0000 0.0000 -0.0032 -0.0984 -0.0010 0.3294 0.0000 0.0000 0.5678 -0.0274 -0.2100 45. (0.00007) RY ( 6) C 2 s( 42.34%)p 0.01( 0.37%)d 1.35( 57.29%) 46. (0.00003) RY ( 7) C 2 s( 15.46%)p 0.16( 2.49%)d 5.31( 82.05%) 47. (0.00001) RY ( 8) C 2 s( 80.65%)p 0.04( 3.58%)d 0.20( 15.76%) 48. (0.00000) RY ( 9) C 2 s( 3.46%)p 0.01( 0.02%)d27.93( 96.52%) 49. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 18.93%)d 4.28( 81.07%) 50. (0.00326) RY ( 1) C 3 s( 5.70%)p14.91( 84.95%)d 1.64( 9.35%) 0.0000 -0.0119 0.2383 -0.0040 0.0000 0.0000 -0.0302 -0.2607 -0.0032 -0.8836 0.0000 0.0000 -0.2984 0.0283 -0.0604 51. (0.00104) RY ( 2) C 3 s( 1.06%)p91.11( 96.84%)d 1.97( 2.09%) 0.0000 0.0104 0.0799 -0.0643 0.0000 0.0000 -0.0217 0.9399 0.0351 -0.2886 0.0000 0.0000 0.0860 0.0639 0.0972 52. (0.00074) RY ( 3) C 3 s( 0.00%)p 1.00( 23.91%)d 3.18( 76.09%) 0.0000 0.0000 0.0000 0.0000 0.0193 0.4886 0.0000 0.0000 0.0000 0.0000 0.8231 -0.2888 0.0000 0.0000 0.0000 53. (0.00028) RY ( 4) C 3 s( 0.00%)p 1.00( 57.24%)d 0.75( 42.76%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.7566 0.0000 0.0000 0.0000 0.0000 -0.2350 0.6103 0.0000 0.0000 0.0000 54. (0.00014) RY ( 5) C 3 s( 51.45%)p 0.23( 11.82%)d 0.71( 36.73%) 0.0000 0.0152 0.5615 -0.4460 0.0000 0.0000 0.0032 0.0984 -0.0010 0.3294 0.0000 0.0000 -0.5678 -0.0274 -0.2100 55. (0.00007) RY ( 6) C 3 s( 42.34%)p 0.01( 0.37%)d 1.35( 57.29%) 56. (0.00003) RY ( 7) C 3 s( 15.46%)p 0.16( 2.49%)d 5.31( 82.05%) 57. (0.00001) RY ( 8) C 3 s( 80.65%)p 0.04( 3.58%)d 0.20( 15.76%) 58. (0.00000) RY ( 9) C 3 s( 3.46%)p 0.01( 0.02%)d27.93( 96.52%) 59. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 18.93%)d 4.28( 81.07%) 60. (0.00435) RY ( 1) C 4 s( 8.77%)p 8.17( 71.65%)d 2.23( 19.58%) 0.0000 0.0123 0.2920 0.0477 0.0000 0.0000 0.0166 -0.7441 0.0614 -0.3985 0.0000 0.0000 0.2359 0.2536 0.2754 61. (0.00311) RY ( 2) C 4 s( 1.35%)p66.93( 90.40%)d 6.11( 8.25%) 0.0000 -0.0208 0.0884 -0.0726 0.0000 0.0000 -0.0519 -0.3182 -0.0394 0.8936 0.0000 0.0000 0.2638 0.0324 0.1092 62. (0.00162) RY ( 3) C 4 s( 0.00%)p 1.00( 53.53%)d 0.87( 46.47%) 0.0000 0.0000 0.0000 0.0000 0.0228 0.7313 0.0000 0.0000 0.0000 0.0000 0.5279 0.4313 0.0000 0.0000 0.0000 63. (0.00114) RY ( 4) C 4 s( 0.00%)p 1.00( 33.47%)d 1.99( 66.53%) 0.0000 0.0000 0.0000 0.0000 0.0002 -0.5785 0.0000 0.0000 0.0000 0.0000 0.1456 0.8026 0.0000 0.0000 0.0000 64. (0.00048) RY ( 5) C 4 s( 48.53%)p 0.14( 6.87%)d 0.92( 44.60%) 0.0000 0.0062 0.6871 -0.1143 0.0000 0.0000 0.0336 0.2283 0.0142 0.1237 0.0000 0.0000 -0.5300 0.3404 0.2219 65. (0.00025) RY ( 6) C 4 s( 24.48%)p 0.20( 4.82%)d 2.89( 70.71%) 0.0000 0.0035 0.4649 -0.1692 0.0000 0.0000 0.0134 -0.2172 -0.0028 -0.0286 0.0000 0.0000 -0.0055 -0.3511 -0.7640 66. (0.00005) RY ( 7) C 4 s( 95.18%)p 0.01( 1.30%)d 0.04( 3.51%) 67. (0.00001) RY ( 8) C 4 s( 17.49%)p 1.43( 25.10%)d 3.28( 57.40%) 68. (0.00000) RY ( 9) C 4 s( 4.27%)p 0.04( 0.19%)d22.36( 95.54%) 69. (0.00000) RY (10) C 4 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 70. (0.00211) RY ( 1) O 5 s( 10.75%)p 7.51( 80.71%)d 0.79( 8.54%) 0.0000 0.0149 0.3239 0.0483 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.8983 0.0000 0.0000 0.0000 0.1600 0.2445 71. (0.00089) RY ( 2) O 5 s( 0.00%)p 1.00( 82.82%)d 0.21( 17.18%) 0.0000 0.0000 0.0000 0.0000 -0.0163 0.9099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4145 0.0000 0.0000 0.0000 72. (0.00071) RY ( 3) O 5 s( 0.00%)p 1.00( 96.43%)d 0.04( 3.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9819 0.0000 0.0000 0.0000 0.0000 0.1889 0.0000 0.0000 73. (0.00065) RY ( 4) O 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 74. (0.00015) RY ( 5) O 5 s( 50.78%)p 0.01( 0.51%)d 0.96( 48.71%) 0.0000 0.0032 0.6781 -0.2191 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0647 0.0000 0.0000 0.0000 0.1075 -0.6896 75. (0.00003) RY ( 6) O 5 s( 0.00%)p 1.00( 3.79%)d25.39( 96.21%) 76. (0.00001) RY ( 7) O 5 s( 49.33%)p 0.24( 11.95%)d 0.79( 38.72%) 77. (0.00000) RY ( 8) O 5 s( 32.77%)p 0.15( 4.92%)d 1.90( 62.31%) 78. (0.00000) RY ( 9) O 5 s( 0.00%)p 1.00( 17.33%)d 4.77( 82.67%) 79. (0.00000) RY (10) O 5 s( 56.43%)p 0.04( 2.06%)d 0.74( 41.51%) 80. (0.00036) RY ( 1) H 6 s(100.00%) -0.0017 1.0000 81. (0.00034) RY ( 1) H 7 s(100.00%) -0.0007 1.0000 82. (0.00034) RY ( 1) H 8 s(100.00%) -0.0007 1.0000 83. (0.00036) RY ( 1) H 9 s(100.00%) -0.0017 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 6. LP ( 1) O 5 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2) O 5 -- -- 90.5 180.0 -- -- -- -- 8. BD ( 1) C 1- C 2 163.9 270.0 168.2 270.0 4.3 20.9 90.0 4.8 9. BD ( 2) C 1- C 2 163.9 270.0 90.8 180.4 89.1 89.0 179.9 89.0 10. BD ( 1) C 1- O 5 53.4 270.0 52.1 270.0 1.2 121.7 90.0 4.9 12. BD ( 1) C 2- C 3 90.0 270.0 95.8 270.0 5.8 95.8 90.0 5.8 14. BD ( 1) C 3- C 4 16.1 270.0 20.9 270.0 4.8 168.2 90.0 4.3 15. BD ( 2) C 3- C 4 16.1 270.0 89.0 180.1 89.0 90.8 179.6 89.1 17. BD ( 1) C 4- O 5 53.4 90.0 52.1 90.0 1.2 121.7 270.0 4.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 6. LP ( 1) O 5 19. BD*( 1) C 1- C 2 3.24 1.12 0.054 6. LP ( 1) O 5 22. BD*( 1) C 1- H 9 1.14 0.98 0.030 6. LP ( 1) O 5 25. BD*( 1) C 3- C 4 3.24 1.12 0.054 6. LP ( 1) O 5 29. BD*( 1) C 4- H 6 1.14 0.98 0.030 6. LP ( 1) O 5 30. RY ( 1) C 1 2.28 1.61 0.054 6. LP ( 1) O 5 60. RY ( 1) C 4 2.28 1.61 0.054 7. LP ( 2) O 5 20. BD*( 2) C 1- C 2 28.06 0.36 0.089 7. LP ( 2) O 5 26. BD*( 2) C 3- C 4 28.06 0.36 0.089 7. LP ( 2) O 5 32. RY ( 3) C 1 3.03 1.53 0.061 7. LP ( 2) O 5 62. RY ( 3) C 4 3.03 1.53 0.061 7. LP ( 2) O 5 71. RY ( 2) O 5 0.56 1.41 0.025 8. BD ( 1) C 1- C 2 22. BD*( 1) C 1- H 9 1.52 1.09 0.036 8. BD ( 1) C 1- C 2 23. BD*( 1) C 2- C 3 1.15 1.13 0.032 8. BD ( 1) C 1- C 2 24. BD*( 1) C 2- H 8 1.58 1.09 0.037 8. BD ( 1) C 1- C 2 27. BD*( 1) C 3- H 7 2.94 1.09 0.051 8. BD ( 1) C 1- C 2 50. RY ( 1) C 3 1.20 1.83 0.042 9. BD ( 2) C 1- C 2 26. BD*( 2) C 3- C 4 16.39 0.30 0.063 9. BD ( 2) C 1- C 2 52. RY ( 3) C 3 1.05 1.84 0.039 9. BD ( 2) C 1- C 2 71. RY ( 2) O 5 0.88 1.35 0.031 10. BD ( 1) C 1- O 5 24. BD*( 1) C 2- H 8 2.12 1.26 0.046 10. BD ( 1) C 1- O 5 29. BD*( 1) C 4- H 6 1.96 1.26 0.044 10. BD ( 1) C 1- O 5 41. RY ( 2) C 2 0.58 1.52 0.027 10. BD ( 1) C 1- O 5 61. RY ( 2) C 4 1.91 1.72 0.051 11. BD ( 1) C 1- H 9 19. BD*( 1) C 1- C 2 0.65 1.14 0.024 11. BD ( 1) C 1- H 9 23. BD*( 1) C 2- C 3 1.54 1.04 0.036 11. BD ( 1) C 1- H 9 28. BD*( 1) C 4- O 5 2.35 0.89 0.041 11. BD ( 1) C 1- H 9 40. RY ( 1) C 2 0.62 1.75 0.029 11. BD ( 1) C 1- H 9 70. RY ( 1) O 5 0.56 1.59 0.027 12. BD ( 1) C 2- C 3 19. BD*( 1) C 1- C 2 1.26 1.17 0.034 12. BD ( 1) C 2- C 3 21. BD*( 1) C 1- O 5 2.24 0.92 0.041 12. BD ( 1) C 2- C 3 22. BD*( 1) C 1- H 9 4.24 1.03 0.059 12. BD ( 1) C 2- C 3 24. BD*( 1) C 2- H 8 0.89 1.04 0.027 12. BD ( 1) C 2- C 3 25. BD*( 1) C 3- C 4 1.26 1.17 0.034 12. BD ( 1) C 2- C 3 27. BD*( 1) C 3- H 7 0.89 1.04 0.027 12. BD ( 1) C 2- C 3 28. BD*( 1) C 4- O 5 2.24 0.92 0.041 12. BD ( 1) C 2- C 3 29. BD*( 1) C 4- H 6 4.24 1.03 0.059 12. BD ( 1) C 2- C 3 30. RY ( 1) C 1 1.02 1.66 0.037 12. BD ( 1) C 2- C 3 60. RY ( 1) C 4 1.02 1.66 0.037 13. BD ( 1) C 2- H 8 19. BD*( 1) C 1- C 2 0.84 1.11 0.027 13. BD ( 1) C 2- H 8 21. BD*( 1) C 1- O 5 2.73 0.87 0.043 13. BD ( 1) C 2- H 8 25. BD*( 1) C 3- C 4 1.20 1.11 0.033 13. BD ( 1) C 2- H 8 50. RY ( 1) C 3 0.71 1.72 0.031 14. BD ( 1) C 3- C 4 23. BD*( 1) C 2- C 3 1.15 1.13 0.032 14. BD ( 1) C 3- C 4 24. BD*( 1) C 2- H 8 2.94 1.09 0.051 14. BD ( 1) C 3- C 4 27. BD*( 1) C 3- H 7 1.58 1.09 0.037 14. BD ( 1) C 3- C 4 29. BD*( 1) C 4- H 6 1.52 1.09 0.036 14. BD ( 1) C 3- C 4 40. RY ( 1) C 2 1.20 1.83 0.042 15. BD ( 2) C 3- C 4 20. BD*( 2) C 1- C 2 16.39 0.30 0.063 15. BD ( 2) C 3- C 4 42. RY ( 3) C 2 1.05 1.84 0.039 15. BD ( 2) C 3- C 4 71. RY ( 2) O 5 0.88 1.35 0.031 16. BD ( 1) C 3- H 7 19. BD*( 1) C 1- C 2 1.20 1.11 0.033 16. BD ( 1) C 3- H 7 25. BD*( 1) C 3- C 4 0.84 1.11 0.027 16. BD ( 1) C 3- H 7 28. BD*( 1) C 4- O 5 2.73 0.87 0.043 16. BD ( 1) C 3- H 7 40. RY ( 1) C 2 0.71 1.72 0.031 17. BD ( 1) C 4- O 5 22. BD*( 1) C 1- H 9 1.96 1.26 0.044 17. BD ( 1) C 4- O 5 27. BD*( 1) C 3- H 7 2.12 1.26 0.046 17. BD ( 1) C 4- O 5 31. RY ( 2) C 1 1.91 1.72 0.051 17. BD ( 1) C 4- O 5 51. RY ( 2) C 3 0.58 1.52 0.027 18. BD ( 1) C 4- H 6 21. BD*( 1) C 1- O 5 2.35 0.89 0.041 18. BD ( 1) C 4- H 6 23. BD*( 1) C 2- C 3 1.54 1.04 0.036 18. BD ( 1) C 4- H 6 25. BD*( 1) C 3- C 4 0.65 1.14 0.024 18. BD ( 1) C 4- H 6 50. RY ( 1) C 3 0.62 1.75 0.029 18. BD ( 1) C 4- H 6 70. RY ( 1) O 5 0.56 1.59 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H4O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.23160 2. CR ( 1) C 2 2.00000 -10.18421 3. CR ( 1) C 3 2.00000 -10.18421 4. CR ( 1) C 4 2.00000 -10.23160 5. CR ( 1) O 5 2.00000 -19.21129 6. LP ( 1) O 5 1.97395 -0.49950 19(v),25(v),30(v),60(v) 22(v),29(v) 7. LP ( 2) O 5 1.69684 -0.32007 20(v),26(v),32(v),62(v) 71(g) 8. BD ( 1) C 1- C 2 1.98803 -0.60720 27(v),24(g),22(g),50(v) 23(g) 9. BD ( 2) C 1- C 2 1.88313 -0.26300 26(v),52(v),71(v) 10. BD ( 1) C 1- O 5 1.99030 -0.77955 24(v),29(v),61(v),41(v) 11. BD ( 1) C 1- H 9 1.98688 -0.52029 28(v),23(v),19(g),40(v) 70(v) 12. BD ( 1) C 2- C 3 1.97074 -0.55062 22(v),29(v),21(v),28(v) 19(g),25(g),30(v),60(v) 24(g),27(g) 13. BD ( 1) C 2- H 8 1.98449 -0.49652 21(v),25(v),19(g),50(v) 14. BD ( 1) C 3- C 4 1.98803 -0.60720 24(v),27(g),29(g),40(v) 23(g) 15. BD ( 2) C 3- C 4 1.88313 -0.26300 20(v),42(v),71(v) 16. BD ( 1) C 3- H 7 1.98449 -0.49652 28(v),19(v),25(g),40(v) 17. BD ( 1) C 4- O 5 1.99030 -0.77955 27(v),22(v),31(v),51(v) 18. BD ( 1) C 4- H 6 1.98688 -0.52029 21(v),23(v),25(g),50(v) 70(v) ------ non-Lewis ---------------------------------- 19. BD*( 1) C 1- C 2 0.01296 0.61620 20. BD*( 2) C 1- C 2 0.26391 0.03661 21. BD*( 1) C 1- O 5 0.01854 0.37032 22. BD*( 1) C 1- H 9 0.01416 0.48123 23. BD*( 1) C 2- C 3 0.01091 0.52254 24. BD*( 1) C 2- H 8 0.01184 0.48444 25. BD*( 1) C 3- C 4 0.01296 0.61620 26. BD*( 2) C 3- C 4 0.26391 0.03661 27. BD*( 1) C 3- H 7 0.01184 0.48444 28. BD*( 1) C 4- O 5 0.01854 0.37032 29. BD*( 1) C 4- H 6 0.01416 0.48123 30. RY ( 1) C 1 0.00435 1.11358 31. RY ( 2) C 1 0.00311 0.93584 32. RY ( 3) C 1 0.00162 1.20909 33. RY ( 4) C 1 0.00114 1.49067 34. RY ( 5) C 1 0.00048 1.51798 35. RY ( 6) C 1 0.00025 1.96283 36. RY ( 7) C 1 0.00005 4.01489 37. RY ( 8) C 1 0.00001 1.72961 38. RY ( 9) C 1 0.00000 2.30025 39. RY (10) C 1 0.00000 1.71053 40. RY ( 1) C 2 0.00326 1.22722 41. RY ( 2) C 2 0.00104 0.74190 42. RY ( 3) C 2 0.00074 1.57974 43. RY ( 4) C 2 0.00028 1.13717 44. RY ( 5) C 2 0.00014 1.78115 45. RY ( 6) C 2 0.00007 1.98996 46. RY ( 7) C 2 0.00003 2.07176 47. RY ( 8) C 2 0.00001 3.74715 48. RY ( 9) C 2 0.00000 2.32565 49. RY (10) C 2 0.00000 1.64659 50. RY ( 1) C 3 0.00326 1.22722 51. RY ( 2) C 3 0.00104 0.74190 52. RY ( 3) C 3 0.00074 1.57974 53. RY ( 4) C 3 0.00028 1.13717 54. RY ( 5) C 3 0.00014 1.78115 55. RY ( 6) C 3 0.00007 1.98996 56. RY ( 7) C 3 0.00003 2.07176 57. RY ( 8) C 3 0.00001 3.74715 58. RY ( 9) C 3 0.00000 2.32565 59. RY (10) C 3 0.00000 1.64659 60. RY ( 1) C 4 0.00435 1.11358 61. RY ( 2) C 4 0.00311 0.93584 62. RY ( 3) C 4 0.00162 1.20909 63. RY ( 4) C 4 0.00114 1.49067 64. RY ( 5) C 4 0.00048 1.51798 65. RY ( 6) C 4 0.00025 1.96283 66. RY ( 7) C 4 0.00005 4.01489 67. RY ( 8) C 4 0.00001 1.72961 68. RY ( 9) C 4 0.00000 2.30025 69. RY (10) C 4 0.00000 1.71053 70. RY ( 1) O 5 0.00211 1.07187 71. RY ( 2) O 5 0.00089 1.08990 72. RY ( 3) O 5 0.00071 1.49949 73. RY ( 4) O 5 0.00065 1.91128 74. RY ( 5) O 5 0.00015 1.83742 75. RY ( 6) O 5 0.00003 2.45763 76. RY ( 7) O 5 0.00001 2.65798 77. RY ( 8) O 5 0.00000 2.29958 78. RY ( 9) O 5 0.00000 1.76740 79. RY (10) O 5 0.00000 3.11460 80. RY ( 1) H 6 0.00036 0.54238 81. RY ( 1) H 7 0.00034 0.55982 82. RY ( 1) H 8 0.00034 0.55982 83. RY ( 1) H 9 0.00036 0.54238 ------------------------------- Total Lewis 35.30718 ( 98.0755%) Valence non-Lewis 0.65373 ( 1.8159%) Rydberg non-Lewis 0.03909 ( 0.1086%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 5 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 S 4 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1433076 words of 99967129 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 23 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.69282, f(w)=0.97529 converged after 36 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.69282 0.05632 0.97529 0.98442 0.98442 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 1 0 0 0 1 2. C 2 0 1 0 0 0 0 1 0 3. C 0 1 0 2 0 0 1 0 0 4. C 0 0 2 0 1 1 0 0 0 5. O 1 0 0 1 2 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 7. H 0 0 1 0 0 0 0 0 0 8. H 0 1 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 66.06 2 (2) 8.15 ( C 1- C 2), C 1- O 5, C 2, ( O 5) 3 (2) 8.15 ( C 3- C 4), C 4- O 5, C 3, ( O 5) 4 5.57 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 5 5.57 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 6 0.41 C 1- C 2, ( C 1- O 5), ( C 2- H 8), O 5 7 0.41 C 3- C 4, ( C 3- H 7), ( C 4- O 5), O 5 8 0.36 C 1- O 5, ( C 1- H 9), ( O 5), H 9 9 0.36 C 4- O 5, ( C 4- H 6), ( O 5), H 6 10 0.33 C 1- O 5, ( C 1- H 9), ( C 4- O 5), C 4 11 0.33 ( C 1- O 5), C 4- O 5, ( C 4- H 6), C 1 12 0.30 C 1- C 2, ( C 1- O 5), ( C 2- H 8), H 8 13 0.30 C 3- C 4, ( C 3- H 7), ( C 4- O 5), H 7 14 0.29 C 2- C 3, ( C 2- H 8), ( C 3- C 4), C 4 15 0.29 ( C 1- C 2), C 2- C 3, ( C 3- H 7), C 1 16 0.26 C 1- C 2, ( C 1- O 5), ( C 2- C 3), O 5 17 0.26 ( C 2- C 3), C 3- C 4, ( C 4- O 5), O 5 18 0.24 C 1- C 2, ( C 1- H 9), ( C 2- C 3), C 3 19 0.24 ( C 2- C 3), C 3- C 4, ( C 4- H 6), C 2 20 0.24 C 1- C 2, ( C 1- H 9), ( C 2- C 3), H 9 21 0.24 ( C 2- C 3), C 3- C 4, ( C 4- H 6), H 6 22 0.19 ( C 1- C 2), ( C 2- C 3), C 1, C 2 23 0.19 ( C 2- C 3), ( C 3- C 4), C 3, C 4 24 0.19 ( C 1- C 2), C 2- C 3, ( C 3- H 7), H 7 25 0.19 C 2- C 3, ( C 2- H 8), ( C 3- C 4), H 8 26 0.18 ( C 1- C 2), ( C 2- H 8), C 2, H 8 27 0.18 ( C 3- C 4), ( C 3- H 7), C 3, H 7 28 0.10 ( C 1- O 5), C 4- O 5, ( C 4- H 6), H 6 29 0.10 C 1- O 5, ( C 1- H 9), ( C 4- O 5), H 9 30-33 0.30 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0646 1.8117 0.0000 0.0000 1.0753 0.0000 0.0000 0.0000 0.9864 c --- 1.7737 0.0000 0.0000 0.6058 0.0000 0.0000 0.0000 0.7585 i --- 0.0380 0.0000 0.0000 0.4696 0.0000 0.0000 0.0000 0.2279 2. C t 1.8117 0.0890 1.1008 0.0000 0.0000 0.0000 0.0000 0.9863 0.0000 c 1.7737 --- 0.9937 0.0000 0.0000 0.0000 0.0000 0.7376 0.0000 i 0.0380 --- 0.1072 0.0000 0.0000 0.0000 0.0000 0.2487 0.0000 3. C t 0.0000 1.1008 0.0890 1.8117 0.0000 0.0000 0.9863 0.0000 0.0000 c 0.0000 0.9937 --- 1.7737 0.0000 0.0000 0.7376 0.0000 0.0000 i 0.0000 0.1072 --- 0.0380 0.0000 0.0000 0.2487 0.0000 0.0000 4. C t 0.0000 0.0000 1.8117 0.0646 1.0753 0.9864 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.7737 --- 0.6058 0.7585 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0380 --- 0.4696 0.2279 0.0000 0.0000 0.0000 5. O t 1.0753 0.0000 0.0000 1.0753 1.8434 0.0000 0.0000 0.0000 0.0000 c 0.6058 0.0000 0.0000 0.6058 --- 0.0000 0.0000 0.0000 0.0000 i 0.4696 0.0000 0.0000 0.4696 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9864 0.0000 0.0078 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7585 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2279 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.9863 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 c 0.0000 0.0000 0.7376 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.2487 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.0000 c 0.0000 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.2487 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 c 0.7585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.8734 3.1380 0.7354 2. C 3.8989 3.5050 0.3939 3. C 3.8989 3.5050 0.3939 4. C 3.8734 3.1380 0.7354 5. O 2.1507 1.2115 0.9391 6. H 0.9864 0.7585 0.2279 7. H 0.9863 0.7376 0.2487 8. H 0.9863 0.7376 0.2487 9. H 0.9864 0.7585 0.2279 $NRTSTR STR ! Wgt = 66.06% LONE 5 2 END BOND D 1 2 S 1 5 S 1 9 S 2 3 S 2 8 D 3 4 S 3 7 S 4 5 S 4 6 END END $END Maximum scratch memory used by NBO was 1580396 words Maximum scratch memory used by G09NBO was 43423 words Read Unf file /scratch/webmo-13362/94970/Gau-27763.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C4H4O furan C2v NAtoms= 9 NBasis= 83 NBsUse= 83 ICharg= 0 Multip= 1 NE= 36 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 9 LenBuf= 4000 N= 9 0 0 0 0 Recovered energy= -230.020581636 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\C4H4O1\BESSELMAN\11-Mar-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H4O furan C2v\\0,1\C\C,1,1.360639991\C,2,1.435814,1,106.0879297\C,3 ,1.360639991,2,106.0879297,1,0.,0\O,4,1.364269244,3,110.5333509,2,0.,0 \H,4,1.079372388,3,133.8458201,2,180.,0\H,3,1.081080706,2,127.3851041, 1,180.,0\H,2,1.081080706,1,126.5269662,5,180.,0\H,1,1.079372388,2,133. 8458201,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-230.0205816\ RMSD=7.078e-09\Dipole=-0.0689543,0.,0.2390867\Quadrupole=2.5706129,-2. 6676708,0.0970579,0.,0.7781128,0.\PG=C02V [C2(O1),SGV(C4H4)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 23.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 11 13:00:03 2017.