Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112103/Gau-3633.inp" -scrdir="/scratch/webmo-13362/112103/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3634. 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 24-Apr-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; ----------- C3H4 allene ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. -1.30685 C 0. 0. -2.6137 H 0.9273 0. -3.18303 H -0.9273 0. -3.18303 H 0. 0.9273 0.56933 H 0. -0.9273 0.56933 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 -1.306851 3 6 0 0.000000 0.000000 -2.613702 4 1 0 0.927297 0.000000 -3.183034 5 1 0 -0.927297 0.000000 -3.183034 6 1 0 0.000000 0.927297 0.569332 7 1 0 0.000000 -0.927297 0.569332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.306851 0.000000 3 C 2.613702 1.306851 0.000000 4 H 3.315356 2.092831 1.088126 0.000000 5 H 3.315356 2.092831 1.088126 1.854594 0.000000 6 H 1.088126 2.092831 3.315356 3.974923 3.974923 7 H 1.088126 2.092831 3.315356 3.974923 3.974923 6 7 6 H 0.000000 7 H 1.854594 0.000000 Stoichiometry C3H4 Framework group D2D[O(C),C2(C.C),2SGD(H2)] Deg. of freedom 3 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.306851 2 6 0 0.000000 0.000000 0.000000 3 6 0 0.000000 0.000000 -1.306851 4 1 0 0.927297 0.000000 -1.876183 5 1 0 -0.927297 0.000000 -1.876183 6 1 0 0.000000 0.927297 1.876183 7 1 0 0.000000 -0.927297 1.876183 --------------------------------------------------------------------- Rotational constants (GHZ): 145.7922210 8.8799650 8.8799650 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 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 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 100 primitive gaussians, 53 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.1173352850 Hartrees. NAtoms= 7 NActive= 7 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 2.95D-03 NBF= 28 3 11 11 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 28 3 11 11 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (E) (E) (B2) (A1) (B2) (B2) (A1) (B1) (E) (E) (B2) (A2) (B1) (A1) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1930684. 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) = -116.657673437 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (E) (E) (E) (E) Virtual (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (B2) (E) (E) (E) (E) (B2) (A1) (B2) (B2) (A1) (B1) (E) (E) (B2) (A2) (B1) (A1) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20522 -10.19065 -10.19060 -0.78629 -0.70036 Alpha occ. eigenvalues -- -0.52067 -0.44973 -0.43995 -0.43995 -0.26296 Alpha occ. eigenvalues -- -0.26296 Alpha virt. eigenvalues -- 0.02066 0.02066 0.12623 0.13980 0.21304 Alpha virt. eigenvalues -- 0.21304 0.30969 0.33049 0.43010 0.53973 Alpha virt. eigenvalues -- 0.53973 0.65219 0.65583 0.65583 0.67692 Alpha virt. eigenvalues -- 0.84957 0.84957 0.86971 0.86971 0.91931 Alpha virt. eigenvalues -- 0.93860 1.04931 1.17870 1.18811 1.49033 Alpha virt. eigenvalues -- 1.61383 1.61383 1.63789 1.66918 1.93215 Alpha virt. eigenvalues -- 2.08149 2.09684 2.11218 2.11218 2.26664 Alpha virt. eigenvalues -- 2.45719 2.83034 2.83034 3.20774 4.08277 Alpha virt. eigenvalues -- 4.20074 4.56926 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -10.20522 -10.19065 -10.19060 -0.78629 -0.70036 1 1 C 1S 0.03606 0.70193 0.70103 -0.12062 -0.14766 2 2S 0.00105 0.03484 0.03501 0.23134 0.28271 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00110 -0.00028 -0.00029 -0.09337 -0.04179 6 3S 0.00324 -0.00899 -0.01004 0.17018 0.33936 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00182 0.00060 0.00125 -0.00563 -0.03790 10 4XX -0.00056 -0.00697 -0.00691 -0.01282 -0.01596 11 4YY -0.00055 -0.00674 -0.00672 -0.00081 0.00292 12 4ZZ -0.00120 -0.00643 -0.00639 0.00884 0.00264 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 0.99129 0.00000 -0.05189 -0.17007 0.00000 17 2S 0.04883 0.00000 -0.00340 0.33232 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 -0.00079 0.00000 0.00000 0.28692 21 3S -0.01152 0.00000 0.00836 0.20731 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00257 0.00000 0.00000 -0.08855 25 4XX -0.01014 0.00008 0.00024 -0.01678 0.00025 26 4YY -0.01014 -0.00008 0.00024 -0.01678 -0.00025 27 4ZZ -0.00765 0.00000 -0.00011 0.01148 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 C 1S 0.03606 -0.70193 0.70103 -0.12062 0.14766 32 2S 0.00105 -0.03484 0.03501 0.23134 -0.28271 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ -0.00110 -0.00028 0.00029 0.09337 -0.04179 36 3S 0.00324 0.00899 -0.01004 0.17018 -0.33936 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00182 0.00060 -0.00125 0.00563 -0.03790 40 4XX -0.00055 0.00674 -0.00672 -0.00081 -0.00292 41 4YY -0.00056 0.00697 -0.00691 -0.01282 0.01596 42 4ZZ -0.00120 0.00643 -0.00639 0.00884 -0.00264 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 -0.00010 0.00025 -0.00018 0.05855 -0.09335 47 2S 0.00031 -0.00151 0.00149 0.00829 -0.02692 48 5 H 1S -0.00010 0.00025 -0.00018 0.05855 -0.09335 49 2S 0.00031 -0.00151 0.00149 0.00829 -0.02692 50 6 H 1S -0.00010 -0.00025 -0.00018 0.05855 0.09335 51 2S 0.00031 0.00151 0.00149 0.00829 0.02692 52 7 H 1S -0.00010 -0.00025 -0.00018 0.05855 0.09335 53 2S 0.00031 0.00151 0.00149 0.00829 0.02692 6 7 8 9 10 (A1)--O (B2)--O (E)--O (E)--O (E)--O Eigenvalues -- -0.52067 -0.44973 -0.43995 -0.43995 -0.26296 1 1 C 1S -0.06433 0.00269 0.00000 0.00000 0.00000 2 2S 0.13170 -0.01672 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.06689 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.43755 -0.11609 5 2PZ 0.27171 -0.34807 0.00000 0.00000 0.00000 6 3S 0.14515 0.24865 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03249 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16617 -0.04152 9 3PZ 0.09442 -0.24217 0.00000 0.00000 0.00000 10 4XX -0.00547 -0.00172 0.00000 0.00000 0.00000 11 4YY 0.01709 -0.01795 0.00000 0.00000 0.00000 12 4ZZ -0.01174 0.00788 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00660 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01469 -0.02532 16 2 C 1S 0.12317 0.00000 0.00000 0.00000 0.00000 17 2S -0.25416 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.18059 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.18059 0.36505 20 2PZ 0.00000 0.38908 0.00000 0.00000 0.00000 21 3S -0.20278 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07507 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07507 0.22441 24 3PZ 0.00000 -0.26456 0.00000 0.00000 0.00000 25 4XX 0.00971 0.00102 0.00000 0.00000 0.00000 26 4YY 0.00971 -0.00102 0.00000 0.00000 0.00000 27 4ZZ 0.00804 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01157 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.01157 -0.02386 31 3 C 1S -0.06433 -0.00269 0.00000 0.00000 0.00000 32 2S 0.13170 0.01672 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.43755 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.06689 0.42022 35 2PZ -0.27171 -0.34807 0.00000 0.00000 0.00000 36 3S 0.14515 -0.24865 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.16617 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03249 0.31032 39 3PZ -0.09442 -0.24217 0.00000 0.00000 0.00000 40 4XX 0.01709 0.01795 0.00000 0.00000 0.00000 41 4YY -0.00547 0.00172 0.00000 0.00000 0.00000 42 4ZZ -0.01174 -0.00788 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01469 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00660 0.01727 46 4 H 1S 0.13596 0.11908 0.22166 0.00000 0.00000 47 2S 0.07928 0.08425 0.17023 0.00000 0.00000 48 5 H 1S 0.13596 0.11908 -0.22166 0.00000 0.00000 49 2S 0.07928 0.08425 -0.17023 0.00000 0.00000 50 6 H 1S 0.13596 -0.11908 0.00000 0.22166 -0.10868 51 2S 0.07928 -0.08425 0.00000 0.17023 -0.13778 52 7 H 1S 0.13596 -0.11908 0.00000 -0.22166 0.10868 53 2S 0.07928 -0.08425 0.00000 -0.17023 0.13778 11 12 13 14 15 (E)--O (E)--V (E)--V (A1)--V (B2)--V Eigenvalues -- -0.26296 0.02066 0.02066 0.12623 0.13980 1 1 C 1S 0.00000 0.00000 0.00000 -0.10621 -0.08844 2 2S 0.00000 0.00000 0.00000 0.19782 0.12584 3 2PX 0.42022 0.38952 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.06415 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.08318 0.19275 6 3S 0.00000 0.00000 0.00000 1.43011 1.28166 7 3PX 0.31032 0.56378 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.23521 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.39725 0.58094 10 4XX 0.00000 0.00000 0.00000 -0.00416 -0.00409 11 4YY 0.00000 0.00000 0.00000 -0.00435 -0.01045 12 4ZZ 0.00000 0.00000 0.00000 -0.00618 -0.00400 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01727 0.02642 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.04107 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.03731 0.00000 17 2S 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40 4XX -0.00173 0.00386 0.00000 0.00000 0.00000 41 4YY -0.00087 -0.01230 0.00000 0.00000 0.00000 42 4ZZ -0.00154 0.00094 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 -0.00200 0.03289 0.06922 0.00000 0.02676 47 2S -0.00151 0.02050 0.04099 0.00000 0.01362 48 5 H 1S -0.00200 0.03289 0.06922 0.00000 0.02676 49 2S -0.00151 0.02050 0.04099 0.00000 0.01362 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00004 0.00000 -0.00025 0.00014 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00004 0.00000 -0.00025 0.00014 36 37 38 39 40 36 3S 0.45443 37 3PX 0.00000 0.05867 38 3PY 0.00000 0.00000 0.19471 39 3PZ 0.00000 0.00000 0.00000 0.13807 40 4XX -0.00126 0.00000 0.00000 0.00000 0.00143 41 4YY -0.01095 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00349 0.00000 0.00000 0.00000 -0.00017 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 0.02401 0.03630 0.00000 0.02038 0.00342 47 2S 0.00153 0.03375 0.00000 0.01635 0.00240 48 5 H 1S 0.02401 0.03630 0.00000 0.02038 0.00342 49 2S 0.00153 0.03375 0.00000 0.01635 0.00240 50 6 H 1S 0.00018 0.00000 -0.00020 0.00033 0.00000 51 2S 0.00194 0.00000 -0.00206 0.00227 0.00000 52 7 H 1S 0.00018 0.00000 -0.00020 0.00033 0.00000 53 2S 0.00194 0.00000 -0.00206 0.00227 0.00000 41 42 43 44 45 41 4YY 0.00110 42 4ZZ -0.00001 0.00074 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00171 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 4 H 1S -0.00066 -0.00075 0.00000 0.00315 0.00000 47 2S -0.00060 -0.00110 0.00000 0.00075 0.00000 48 5 H 1S -0.00066 -0.00075 0.00000 0.00315 0.00000 49 2S -0.00060 -0.00110 0.00000 0.00075 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 46 47 48 49 50 46 4 H 1S 0.21151 47 2S 0.10074 0.12428 48 5 H 1S -0.00043 -0.00759 0.21151 49 2S -0.00759 -0.02509 0.10074 0.12428 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.21151 51 2S 0.00000 -0.00003 0.00000 -0.00003 0.10074 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00043 53 2S 0.00000 -0.00003 0.00000 -0.00003 -0.00759 51 52 53 51 2S 0.12428 52 7 H 1S -0.00759 0.21151 53 2S -0.02509 0.10074 0.12428 Gross orbital populations: 1 1 1 C 1S 1.99160 2 2S 0.68772 3 2PX 0.60954 4 2PY 0.73369 5 2PZ 0.75536 6 3S 0.62468 7 3PX 0.48793 8 3PY 0.29725 9 3PZ 0.32015 10 4XX -0.02666 11 4YY 0.01364 12 4ZZ 0.00717 13 4XY 0.00000 14 4XZ 0.00540 15 4YZ 0.01356 16 2 C 1S 1.99202 17 2S 0.74481 18 2PX 0.56265 19 2PY 0.56265 20 2PZ 0.84841 21 3S 0.45377 22 3PX 0.35084 23 3PY 0.35084 24 3PZ -0.22166 25 4XX -0.02535 26 4YY -0.02535 27 4ZZ 0.00928 28 4XY 0.00000 29 4XZ 0.01250 30 4YZ 0.01250 31 3 C 1S 1.99160 32 2S 0.68772 33 2PX 0.73369 34 2PY 0.60954 35 2PZ 0.75536 36 3S 0.62468 37 3PX 0.29725 38 3PY 0.48793 39 3PZ 0.32015 40 4XX 0.01364 41 4YY -0.02666 42 4ZZ 0.00717 43 4XY 0.00000 44 4XZ 0.01356 45 4YZ 0.00540 46 4 H 1S 0.52129 47 2S 0.31123 48 5 H 1S 0.52129 49 2S 0.31123 50 6 H 1S 0.52129 51 2S 0.31123 52 7 H 1S 0.52129 53 2S 0.31123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478833 0.591730 -0.233081 0.002377 0.002377 0.339393 2 C 0.591730 4.467424 0.591730 -0.005747 -0.005747 -0.005747 3 C -0.233081 0.591730 5.478833 0.339393 0.339393 0.002377 4 H 0.002377 -0.005747 0.339393 0.537271 -0.040712 -0.000033 5 H 0.002377 -0.005747 0.339393 -0.040712 0.537271 -0.000033 6 H 0.339393 -0.005747 0.002377 -0.000033 -0.000033 0.537271 7 H 0.339393 -0.005747 0.002377 -0.000033 -0.000033 -0.040712 7 1 C 0.339393 2 C -0.005747 3 C 0.002377 4 H -0.000033 5 H -0.000033 6 H -0.040712 7 H 0.537271 Mulliken charges: 1 1 C -0.521021 2 C 0.372103 3 C -0.521021 4 H 0.167485 5 H 0.167485 6 H 0.167485 7 H 0.167485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.186052 2 C 0.372103 3 C -0.186052 Electronic spatial extent (au): = 175.3317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8399 YY= -18.8399 ZZ= -15.5579 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0940 YY= -1.0940 ZZ= 2.1880 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -3.2327 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.2327 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.0515 YYYY= -26.0515 ZZZZ= -175.5753 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.3205 XXZZ= -33.6295 YYZZ= -33.6295 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.911733528501D+01 E-N=-3.878407725556D+02 KE= 1.154868660397D+02 Symmetry A1 KE= 1.071642190875D+02 Symmetry A2 KE= 5.428044896499D-33 Symmetry B1 KE= 4.161323476106D+00 Symmetry B2 KE= 4.161323476106D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.205217 15.876671 2 (B2)--O -10.190646 15.878162 3 (A1)--O -10.190601 15.879904 4 (A1)--O -0.786291 1.665777 5 (B2)--O -0.700359 1.562016 6 (A1)--O -0.520672 1.348501 7 (B2)--O -0.449728 1.371079 8 (E)--O -0.439949 0.975920 9 (E)--O -0.439949 0.975920 10 (E)--O -0.262962 1.104742 11 (E)--O -0.262962 1.104742 12 (E)--V 0.020658 1.289040 13 (E)--V 0.020658 1.289040 14 (A1)--V 0.126228 1.077403 15 (B2)--V 0.139801 0.983393 16 (E)--V 0.213043 1.046357 17 (E)--V 0.213043 1.046357 18 (A1)--V 0.309690 1.751902 19 (B2)--V 0.330488 0.935309 20 (A1)--V 0.430099 1.578455 21 (E)--V 0.539728 1.931911 22 (E)--V 0.539728 1.931911 23 (A1)--V 0.652189 1.954629 24 (E)--V 0.655828 2.202291 25 (E)--V 0.655828 2.202291 26 (B2)--V 0.676924 1.818075 27 (E)--V 0.849569 2.278587 28 (E)--V 0.849569 2.278587 29 (E)--V 0.869708 2.305828 30 (E)--V 0.869708 2.305828 31 (B2)--V 0.919310 2.849365 32 (A1)--V 0.938603 2.602621 33 (B2)--V 1.049308 3.498691 34 (B2)--V 1.178697 2.133053 35 (A1)--V 1.188107 2.301215 36 (B1)--V 1.490334 2.586184 37 (E)--V 1.613828 2.838553 38 (E)--V 1.613828 2.838553 39 (B2)--V 1.637890 2.735886 40 (A2)--V 1.669176 2.800451 41 (B1)--V 1.932155 3.073631 42 (A1)--V 2.081494 3.324651 43 (A1)--V 2.096840 3.399544 44 (E)--V 2.112182 3.507037 45 (E)--V 2.112182 3.507037 46 (B2)--V 2.266636 3.542844 47 (B2)--V 2.457192 4.556678 48 (E)--V 2.830338 4.231110 49 (E)--V 2.830338 4.231110 50 (A1)--V 3.207739 6.168501 51 (A1)--V 4.082774 10.068442 52 (B2)--V 4.200739 10.059367 53 (A1)--V 4.569263 10.030916 Total kinetic energy from orbitals= 1.154868660397D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112103/Gau-3634.EIn" output file "/scratch/webmo-13362/112103/Gau-3634.EOu" message file "/scratch/webmo-13362/112103/Gau-3634.EMs" fchk file "/scratch/webmo-13362/112103/Gau-3634.EFC" mat. el file "/scratch/webmo-13362/112103/Gau-3634.EUF" Writing Wrt12E file "/scratch/webmo-13362/112103/Gau-3634.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 1431 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: C3H4 allene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19062 2 C 1 s Val( 2s) 1.05446 -0.11786 3 C 1 s Ryd( 3s) 0.00033 2.95813 4 C 1 s Ryd( 4s) 0.00001 2.11083 5 C 1 px Val( 2p) 1.08749 -0.11355 6 C 1 px Ryd( 3p) 0.00100 0.58632 7 C 1 py Val( 2p) 1.22872 -0.05709 8 C 1 py Ryd( 3p) 0.00084 0.82661 9 C 1 pz Val( 2p) 1.12742 -0.00145 10 C 1 pz Ryd( 3p) 0.00079 0.51790 11 C 1 dxy Ryd( 3d) 0.00000 1.68166 12 C 1 dxz Ryd( 3d) 0.00091 1.97321 13 C 1 dyz Ryd( 3d) 0.00116 2.26282 14 C 1 dx2y2 Ryd( 3d) 0.00108 2.03184 15 C 1 dz2 Ryd( 3d) 0.00088 2.39757 16 C 2 s Cor( 1s) 2.00000 -10.20516 17 C 2 s Val( 2s) 0.90848 -0.05496 18 C 2 s Ryd( 3s) 0.00009 4.03515 19 C 2 s Ryd( 4s) 0.00000 1.04331 20 C 2 px Val( 2p) 0.93302 -0.07435 21 C 2 px Ryd( 3p) 0.00306 0.65988 22 C 2 py Val( 2p) 0.93302 -0.07435 23 C 2 py Ryd( 3p) 0.00306 0.65988 24 C 2 pz Val( 2p) 1.17125 0.04255 25 C 2 pz Ryd( 3p) 0.00314 1.07522 26 C 2 dxy Ryd( 3d) 0.00000 1.72835 27 C 2 dxz Ryd( 3d) 0.00093 2.17052 28 C 2 dyz Ryd( 3d) 0.00093 2.17052 29 C 2 dx2y2 Ryd( 3d) 0.00001 1.73966 30 C 2 dz2 Ryd( 3d) 0.00139 3.04043 31 C 3 s Cor( 1s) 2.00000 -10.19062 32 C 3 s Val( 2s) 1.05446 -0.11786 33 C 3 s Ryd( 3s) 0.00033 2.95813 34 C 3 s Ryd( 4s) 0.00001 2.11083 35 C 3 px Val( 2p) 1.22872 -0.05709 36 C 3 px Ryd( 3p) 0.00084 0.82661 37 C 3 py Val( 2p) 1.08749 -0.11355 38 C 3 py Ryd( 3p) 0.00100 0.58632 39 C 3 pz Val( 2p) 1.12742 -0.00145 40 C 3 pz Ryd( 3p) 0.00079 0.51790 41 C 3 dxy Ryd( 3d) 0.00000 1.68166 42 C 3 dxz Ryd( 3d) 0.00116 2.26282 43 C 3 dyz Ryd( 3d) 0.00091 1.97321 44 C 3 dx2y2 Ryd( 3d) 0.00108 2.03184 45 C 3 dz2 Ryd( 3d) 0.00088 2.39757 46 H 4 s Val( 1s) 0.75704 0.09614 47 H 4 s Ryd( 2s) 0.00083 0.62956 48 H 5 s Val( 1s) 0.75704 0.09614 49 H 5 s Ryd( 2s) 0.00083 0.62956 50 H 6 s Val( 1s) 0.75704 0.09614 51 H 6 s Ryd( 2s) 0.00083 0.62956 52 H 7 s Val( 1s) 0.75704 0.09614 53 H 7 s Ryd( 2s) 0.00083 0.62956 Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50507 2.00000 4.49809 0.00699 6.50507 C 2 0.04163 2.00000 3.94577 0.01260 5.95837 C 3 -0.50507 2.00000 4.49809 0.00699 6.50507 H 4 0.24213 0.00000 0.75704 0.00083 0.75787 H 5 0.24213 0.00000 0.75704 0.00083 0.75787 H 6 0.24213 0.00000 0.75704 0.00083 0.75787 H 7 0.24213 0.00000 0.75704 0.00083 0.75787 ==================================================================== * Total * 0.00000 5.99999 15.97010 0.02991 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 15.97010 ( 99.8131% of 16) Natural Minimal Basis 21.97009 ( 99.8641% of 22) Natural Rydberg Basis 0.02991 ( 0.1359% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.44) C 2 [core]2s( 0.91)2p( 3.04)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.44) H 4 1s( 0.76) H 5 1s( 0.76) H 6 1s( 0.76) H 7 1s( 0.76) 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 21.79559 0.20441 3 8 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 15.79559 ( 98.722% of 16) ================== ============================= Total Lewis 21.79559 ( 99.071% of 22) ----------------------------------------------------- Valence non-Lewis 0.18883 ( 0.858% of 22) Rydberg non-Lewis 0.01559 ( 0.071% of 22) ================== ============================= Total non-Lewis 0.20441 ( 0.929% of 22) ------------------------------------------------------- (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. (1.98874) BD ( 1) C 1- C 2 ( 48.02%) 0.6930* C 1 s( 38.59%)p 1.59( 61.32%)d 0.00( 0.09%) 0.0000 0.6210 -0.0136 0.0009 0.0000 0.0000 0.0000 0.0000 -0.7828 -0.0212 0.0000 0.0000 0.0000 -0.0032 0.0298 ( 51.98%) 0.7210* C 2 s( 49.92%)p 1.00( 50.00%)d 0.00( 0.08%) 0.0000 0.7066 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.7068 0.0222 0.0000 0.0000 0.0000 0.0011 0.0276 5. (1.97199) BD ( 2) C 1- C 2 ( 54.05%) 0.7352* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0292 0.0000 0.0000 0.0000 ( 45.95%) 0.6778* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0263 0.0000 0.0000 0.0000 6. (1.96853) BD ( 1) C 1- H 6 ( 61.99%) 0.7873* C 1 s( 30.67%)p 2.26( 69.25%)d 0.00( 0.08%) 0.0000 0.5538 0.0052 -0.0005 0.0000 0.0000 0.7069 0.0001 0.4390 0.0113 0.0000 0.0000 0.0177 -0.0210 -0.0024 ( 38.01%) 0.6165* H 6 s(100.00%) 1.0000 0.0029 7. (1.96853) BD ( 1) C 1- H 7 ( 61.99%) 0.7873* C 1 s( 30.67%)p 2.26( 69.25%)d 0.00( 0.08%) 0.0000 0.5538 0.0052 -0.0005 0.0000 0.0000 -0.7069 -0.0001 0.4390 0.0113 0.0000 0.0000 -0.0177 -0.0210 -0.0024 ( 38.01%) 0.6165* H 7 s(100.00%) 1.0000 0.0029 8. (1.98874) BD ( 1) C 2- C 3 ( 51.98%) 0.7210* C 2 s( 49.92%)p 1.00( 50.00%)d 0.00( 0.08%) 0.0000 0.7066 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0222 0.0000 0.0000 0.0000 -0.0011 0.0276 ( 48.02%) 0.6930* C 3 s( 38.59%)p 1.59( 61.32%)d 0.00( 0.09%) 0.0000 0.6210 -0.0136 0.0009 0.0000 0.0000 0.0000 0.0000 0.7828 0.0212 0.0000 0.0000 0.0000 0.0032 0.0298 9. (1.97199) BD ( 2) C 2- C 3 ( 45.95%) 0.6778* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.0263 0.0000 0.0000 ( 54.05%) 0.7352* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0286 0.0000 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 10. (1.96853) BD ( 1) C 3- H 4 ( 61.99%) 0.7873* C 3 s( 30.67%)p 2.26( 69.25%)d 0.00( 0.08%) 0.0000 0.5538 0.0052 -0.0005 0.7069 0.0001 0.0000 0.0000 -0.4390 -0.0113 0.0000 -0.0177 0.0000 0.0210 -0.0024 ( 38.01%) 0.6165* H 4 s(100.00%) 1.0000 0.0029 11. (1.96853) BD ( 1) C 3- H 5 ( 61.99%) 0.7873* C 3 s( 30.67%)p 2.26( 69.25%)d 0.00( 0.08%) 0.0000 0.5538 0.0052 -0.0005 -0.7069 -0.0001 0.0000 0.0000 -0.4390 -0.0113 0.0000 0.0177 0.0000 0.0210 -0.0024 ( 38.01%) 0.6165* H 5 s(100.00%) 1.0000 0.0029 ---------------- non-Lewis ---------------------------------------------------- 12. (0.01506) BD*( 1) C 1- C 2 ( 51.98%) 0.7210* C 1 s( 38.59%)p 1.59( 61.32%)d 0.00( 0.09%) 0.0000 -0.6210 0.0136 -0.0009 0.0000 0.0000 0.0000 0.0000 0.7828 0.0212 0.0000 0.0000 0.0000 0.0032 -0.0298 ( 48.02%) -0.6930* C 2 s( 49.92%)p 1.00( 50.00%)d 0.00( 0.08%) 0.0000 -0.7066 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0222 0.0000 0.0000 0.0000 -0.0011 -0.0276 13. (0.05100) BD*( 2) C 1- C 2 ( 45.95%) 0.6778* C 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 0.0000 ( 54.05%) -0.7352* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0263 0.0000 0.0000 0.0000 14. (0.01417) BD*( 1) C 1- H 6 ( 38.01%) 0.6165* C 1 s( 30.67%)p 2.26( 69.25%)d 0.00( 0.08%) 0.0000 -0.5538 -0.0052 0.0005 0.0000 0.0000 -0.7069 -0.0001 -0.4390 -0.0113 0.0000 0.0000 -0.0177 0.0210 0.0024 ( 61.99%) -0.7873* H 6 s(100.00%) -1.0000 -0.0029 15. (0.01417) BD*( 1) C 1- H 7 ( 38.01%) 0.6165* C 1 s( 30.67%)p 2.26( 69.25%)d 0.00( 0.08%) 0.0000 -0.5538 -0.0052 0.0005 0.0000 0.0000 0.7069 0.0001 -0.4390 -0.0113 0.0000 0.0000 0.0177 0.0210 0.0024 ( 61.99%) -0.7873* H 7 s(100.00%) -1.0000 -0.0029 16. (0.01506) BD*( 1) C 2- C 3 ( 48.02%) 0.6930* C 2 s( 49.92%)p 1.00( 50.00%)d 0.00( 0.08%) 0.0000 0.7066 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0222 0.0000 0.0000 0.0000 -0.0011 0.0276 ( 51.98%) -0.7210* C 3 s( 38.59%)p 1.59( 61.32%)d 0.00( 0.09%) 0.0000 0.6210 -0.0136 0.0009 0.0000 0.0000 0.0000 0.0000 0.7828 0.0212 0.0000 0.0000 0.0000 0.0032 0.0298 17. (0.05100) BD*( 2) C 2- C 3 ( 54.05%) 0.7352* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0263 0.0000 0.0000 0.0000 0.0000 -0.0263 0.0000 0.0000 ( 45.95%) -0.6778* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0286 0.0000 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 18. (0.01417) BD*( 1) C 3- H 4 ( 38.01%) 0.6165* C 3 s( 30.67%)p 2.26( 69.25%)d 0.00( 0.08%) 0.0000 -0.5538 -0.0052 0.0005 -0.7069 -0.0001 0.0000 0.0000 0.4390 0.0113 0.0000 0.0177 0.0000 -0.0210 0.0024 ( 61.99%) -0.7873* H 4 s(100.00%) -1.0000 -0.0029 19. (0.01417) BD*( 1) C 3- H 5 ( 38.01%) 0.6165* C 3 s( 30.67%)p 2.26( 69.25%)d 0.00( 0.08%) 0.0000 -0.5538 -0.0052 0.0005 0.7069 0.0001 0.0000 0.0000 0.4390 0.0113 0.0000 -0.0177 0.0000 -0.0210 0.0024 ( 61.99%) -0.7873* H 5 s(100.00%) -1.0000 -0.0029 20. (0.00133) RY ( 1) C 1 s( 0.00%)p 1.00( 62.89%)d 0.59( 37.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.7929 0.0000 0.0000 0.0000 0.0000 -0.6092 0.0000 0.0000 21. (0.00014) RY ( 2) C 1 s( 72.78%)p 0.37( 26.91%)d 0.00( 0.32%) 0.0000 0.0041 0.8310 0.1930 0.0000 0.0000 0.0000 0.0000 -0.0269 0.5180 0.0000 0.0000 0.0000 0.0339 -0.0452 22. (0.00006) RY ( 3) C 1 s( 0.00%)p 1.00( 83.91%)d 0.19( 16.09%) 23. (0.00000) RY ( 4) C 1 s( 30.41%)p 2.28( 69.39%)d 0.01( 0.20%) 24. (0.00000) RY ( 5) C 1 s( 31.11%)p 0.01( 0.46%)d 2.20( 68.43%) 25. (0.00000) RY ( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 16.18%)d 5.18( 83.82%) 27. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 37.17%)d 1.69( 62.83%) 28. (0.00000) RY ( 9) C 1 s( 1.31%)p 0.07( 0.09%)d75.40( 98.60%) 29. (0.00000) RY (10) C 1 s( 64.46%)p 0.05( 3.27%)d 0.50( 32.27%) 30. (0.00335) RY ( 1) C 2 s( 0.00%)p 1.00( 85.98%)d 0.16( 14.02%) 0.0000 0.0000 0.0000 0.0000 0.0342 0.9266 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3744 0.0000 0.0000 0.0000 31. (0.00335) RY ( 2) C 2 s( 0.00%)p 1.00( 85.98%)d 0.16( 14.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.9266 0.0000 0.0000 0.0000 0.0000 0.3744 0.0000 0.0000 32. (0.00234) RY ( 3) C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0314 0.9984 0.0000 0.0000 0.0000 0.0476 0.0000 33. (0.00010) RY ( 4) C 2 s( 91.05%)p 0.00( 0.00%)d 0.10( 8.95%) 0.0000 0.0119 0.9541 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2991 34. (0.00000) RY ( 5) C 2 s( 93.52%)p 0.00( 0.00%)d 0.07( 6.48%) 35. (0.00000) RY ( 6) C 2 s( 15.58%)p 0.00( 0.00%)d 5.42( 84.42%) 36. (0.00000) RY ( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00( 14.09%)d 6.10( 85.91%) 38. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 14.09%)d 6.10( 85.91%) 39. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 40. (0.00133) RY ( 1) C 3 s( 0.00%)p 1.00( 62.89%)d 0.59( 37.11%) 0.0000 0.0000 0.0000 0.0000 0.0152 0.7929 0.0000 0.0000 0.0000 0.0000 0.0000 0.6092 0.0000 0.0000 0.0000 41. (0.00014) RY ( 2) C 3 s( 72.78%)p 0.37( 26.91%)d 0.00( 0.32%) 0.0000 0.0041 0.8310 0.1930 0.0000 0.0000 0.0000 0.0000 0.0269 -0.5180 0.0000 0.0000 0.0000 -0.0339 -0.0452 42. (0.00006) RY ( 3) C 3 s( 0.00%)p 1.00( 83.91%)d 0.19( 16.09%) 43. (0.00000) RY ( 4) C 3 s( 30.41%)p 2.28( 69.39%)d 0.01( 0.20%) 44. (0.00000) RY ( 5) C 3 s( 31.11%)p 0.01( 0.46%)d 2.20( 68.43%) 45. (0.00000) RY ( 6) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 37.17%)d 1.69( 62.83%) 47. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 16.18%)d 5.18( 83.82%) 48. (0.00000) RY ( 9) C 3 s( 1.31%)p 0.07( 0.09%)d75.40( 98.60%) 49. (0.00000) RY (10) C 3 s( 64.46%)p 0.05( 3.27%)d 0.50( 32.27%) 50. (0.00084) RY ( 1) H 4 s(100.00%) -0.0029 1.0000 51. (0.00084) RY ( 1) H 5 s(100.00%) -0.0029 1.0000 52. (0.00084) RY ( 1) H 6 s(100.00%) -0.0029 1.0000 53. (0.00084) RY ( 1) H 7 s(100.00%) -0.0029 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 =============================================================================== 5. BD ( 2) C 1- C 2 180.0 0.0 91.0 0.0 89.0 88.8 0.0 88.8 6. BD ( 1) C 1- H 6 58.5 90.0 60.0 90.0 1.6 -- -- -- 7. BD ( 1) C 1- H 7 58.5 270.0 60.0 270.0 1.6 -- -- -- 9. BD ( 2) C 2- C 3 180.0 0.0 91.2 270.0 88.8 89.0 270.0 89.0 10. BD ( 1) C 3- H 4 121.5 0.0 120.0 0.0 1.6 -- -- -- 11. BD ( 1) C 3- H 5 121.5 180.0 120.0 180.0 1.6 -- -- -- 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 4. BD ( 1) C 1- C 2 14. BD*( 1) C 1- H 6 1.00 1.12 0.030 4. BD ( 1) C 1- C 2 15. BD*( 1) C 1- H 7 1.00 1.12 0.030 4. BD ( 1) C 1- C 2 16. BD*( 1) C 2- C 3 8.10 1.37 0.094 5. BD ( 2) C 1- C 2 18. BD*( 1) C 3- H 4 5.07 0.74 0.055 5. BD ( 2) C 1- C 2 19. BD*( 1) C 3- H 5 5.07 0.74 0.055 5. BD ( 2) C 1- C 2 40. RY ( 1) C 3 1.00 1.77 0.037 6. BD ( 1) C 1- H 6 12. BD*( 1) C 1- C 2 1.34 1.20 0.036 6. BD ( 1) C 1- H 6 16. BD*( 1) C 2- C 3 3.25 1.20 0.056 6. BD ( 1) C 1- H 6 17. BD*( 2) C 2- C 3 7.27 0.56 0.057 6. BD ( 1) C 1- H 6 31. RY ( 2) C 2 1.62 1.34 0.042 6. BD ( 1) C 1- H 6 32. RY ( 3) C 2 0.70 1.57 0.030 7. BD ( 1) C 1- H 7 12. BD*( 1) C 1- C 2 1.34 1.20 0.036 7. BD ( 1) C 1- H 7 16. BD*( 1) C 2- C 3 3.25 1.20 0.056 7. BD ( 1) C 1- H 7 17. BD*( 2) C 2- C 3 7.27 0.56 0.057 7. BD ( 1) C 1- H 7 31. RY ( 2) C 2 1.62 1.34 0.042 7. BD ( 1) C 1- H 7 32. RY ( 3) C 2 0.70 1.57 0.030 8. BD ( 1) C 2- C 3 12. BD*( 1) C 1- C 2 8.10 1.37 0.094 8. BD ( 1) C 2- C 3 18. BD*( 1) C 3- H 4 1.00 1.12 0.030 8. BD ( 1) C 2- C 3 19. BD*( 1) C 3- H 5 1.00 1.12 0.030 9. BD ( 2) C 2- C 3 14. BD*( 1) C 1- H 6 5.07 0.74 0.055 9. BD ( 2) C 2- C 3 15. BD*( 1) C 1- H 7 5.07 0.74 0.055 9. BD ( 2) C 2- C 3 20. RY ( 1) C 1 1.00 1.77 0.037 10. BD ( 1) C 3- H 4 12. BD*( 1) C 1- C 2 3.25 1.20 0.056 10. BD ( 1) C 3- H 4 13. BD*( 2) C 1- C 2 7.27 0.56 0.057 10. BD ( 1) C 3- H 4 16. BD*( 1) C 2- C 3 1.34 1.20 0.036 10. BD ( 1) C 3- H 4 30. RY ( 1) C 2 1.62 1.34 0.042 10. BD ( 1) C 3- H 4 32. RY ( 3) C 2 0.70 1.57 0.030 11. BD ( 1) C 3- H 5 12. BD*( 1) C 1- C 2 3.25 1.20 0.056 11. BD ( 1) C 3- H 5 13. BD*( 2) C 1- C 2 7.27 0.56 0.057 11. BD ( 1) C 3- H 5 16. BD*( 1) C 2- C 3 1.34 1.20 0.036 11. BD ( 1) C 3- H 5 30. RY ( 1) C 2 1.62 1.34 0.042 11. BD ( 1) C 3- H 5 32. RY ( 3) C 2 0.70 1.57 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H4) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19062 2. CR ( 1) C 2 2.00000 -10.20516 3. CR ( 1) C 3 2.00000 -10.19062 4. BD ( 1) C 1- C 2 1.98874 -0.64933 16(g),14(g),15(g) 5. BD ( 2) C 1- C 2 1.97199 -0.27044 18(v),19(v),40(v) 6. BD ( 1) C 1- H 6 1.96853 -0.48600 17(v),16(v),31(v),12(g) 32(v) 7. BD ( 1) C 1- H 7 1.96853 -0.48600 17(v),16(v),31(v),12(g) 32(v) 8. BD ( 1) C 2- C 3 1.98874 -0.64933 12(g),18(g),19(g) 9. BD ( 2) C 2- C 3 1.97199 -0.27044 14(v),15(v),20(v) 10. BD ( 1) C 3- H 4 1.96853 -0.48600 13(v),12(v),30(v),16(g) 32(v) 11. BD ( 1) C 3- H 5 1.96853 -0.48600 13(v),12(v),30(v),16(g) 32(v) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- C 2 0.01506 0.71793 13. BD*( 2) C 1- C 2 0.05100 0.07870 14. BD*( 1) C 1- H 6 0.01417 0.47013 15. BD*( 1) C 1- H 7 0.01417 0.47013 16. BD*( 1) C 2- C 3 0.01506 0.71793 17. BD*( 2) C 2- C 3 0.05100 0.07870 18. BD*( 1) C 3- H 4 0.01417 0.47013 19. BD*( 1) C 3- H 5 0.01417 0.47013 20. RY ( 1) C 1 0.00133 1.49908 21. RY ( 2) C 1 0.00014 1.84912 22. RY ( 3) C 1 0.00006 0.76935 23. RY ( 4) C 1 0.00000 1.29501 24. RY ( 5) C 1 0.00000 2.34063 25. RY ( 6) C 1 0.00000 1.68166 26. RY ( 7) C 1 0.00000 1.79208 27. RY ( 8) C 1 0.00000 1.58699 28. RY ( 9) C 1 0.00000 2.14542 29. RY (10) C 1 0.00000 2.36814 30. RY ( 1) C 2 0.00335 0.85784 31. RY ( 2) C 2 0.00335 0.85784 32. RY ( 3) C 2 0.00234 1.08006 33. RY ( 4) C 2 0.00010 3.66201 34. RY ( 5) C 2 0.00000 1.05176 35. RY ( 6) C 2 0.00000 3.39861 36. RY ( 7) C 2 0.00000 1.72835 37. RY ( 8) C 2 0.00000 1.97451 38. RY ( 9) C 2 0.00000 1.97451 39. RY (10) C 2 0.00000 1.73622 40. RY ( 1) C 3 0.00133 1.49908 41. RY ( 2) C 3 0.00014 1.84912 42. RY ( 3) C 3 0.00006 0.76935 43. RY ( 4) C 3 0.00000 1.29501 44. RY ( 5) C 3 0.00000 2.34063 45. RY ( 6) C 3 0.00000 1.68166 46. RY ( 7) C 3 0.00000 1.58699 47. RY ( 8) C 3 0.00000 1.79208 48. RY ( 9) C 3 0.00000 2.14542 49. RY (10) C 3 0.00000 2.36814 50. RY ( 1) H 4 0.00084 0.62790 51. RY ( 1) H 5 0.00084 0.62790 52. RY ( 1) H 6 0.00084 0.62790 53. RY ( 1) H 7 0.00084 0.62790 ------------------------------- Total Lewis 21.79559 ( 99.0708%) Valence non-Lewis 0.18883 ( 0.8583%) Rydberg non-Lewis 0.01559 ( 0.0709%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND D 1 2 S 1 6 S 1 7 D 2 3 S 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1052408 words of 99979431 available 5 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.20441, f(w)=0.92948 converged after 16 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.20441 0.01522 0.92948 0.95335 0.95335 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 1 2. C 2 0 2 0 0 0 0 3. C 0 2 0 1 1 0 0 4. H 0 0 1 0 0 0 0 5. H 0 0 1 0 0 0 0 6. H 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 90.25 2 1.41 C 1- C 2, ( C 1- H 6), ( C 2- C 3), C 3 3 1.41 C 1- C 2, ( C 1- H 7), ( C 2- C 3), C 3 4 1.41 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 5 1.41 ( C 1- C 2), C 2- C 3, ( C 3- H 5), C 1 6 0.70 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 7 0.70 ( C 1- C 2), C 2- C 3, ( C 3- H 5), H 5 8 0.70 C 1- C 2, ( C 1- H 6), ( C 2- C 3), H 6 9 0.70 C 1- C 2, ( C 1- H 7), ( C 2- C 3), H 7 10 0.48 ( C 1- C 2), ( C 2- C 3), C 2, C 3 11 0.48 ( C 1- C 2), ( C 2- C 3), C 1, C 2 12-15 0.35 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0347 1.9886 0.0000 0.0000 0.0000 0.9780 0.9780 c --- 1.8304 0.0000 0.0000 0.0000 0.7435 0.7435 i --- 0.1582 0.0000 0.0000 0.0000 0.2345 0.2345 2. C t 1.9886 0.0132 1.9886 0.0000 0.0000 0.0000 0.0000 c 1.8304 --- 1.8304 0.0000 0.0000 0.0000 0.0000 i 0.1582 --- 0.1582 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.9886 0.0347 0.9780 0.9780 0.0000 0.0000 c 0.0000 1.8304 --- 0.7435 0.7435 0.0000 0.0000 i 0.0000 0.1582 --- 0.2345 0.2345 0.0000 0.0000 4. H t 0.0000 0.0000 0.9780 0.0070 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7435 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2345 --- 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9780 0.0000 0.0070 0.0000 0.0000 c 0.0000 0.0000 0.7435 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.2345 0.0000 --- 0.0000 0.0000 6. H t 0.9780 0.0000 0.0000 0.0000 0.0000 0.0070 0.0000 c 0.7435 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2345 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. H t 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 c 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2345 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9447 3.3174 0.6273 2. C 3.9772 3.6608 0.3164 3. C 3.9447 3.3174 0.6273 4. H 0.9780 0.7435 0.2345 5. H 0.9780 0.7435 0.2345 6. H 0.9780 0.7435 0.2345 7. H 0.9780 0.7435 0.2345 $NRTSTR STR ! Wgt = 90.25% BOND D 1 2 S 1 6 S 1 7 D 2 3 S 3 4 S 3 5 END END $END Maximum scratch memory used by NBO was 1199098 words Maximum scratch memory used by G09NBO was 22691 words Read Unf file /scratch/webmo-13362/112103/Gau-3634.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H4 allene NAtoms= 7 NBasis= 53 NBsUse= 53 ICharg= 0 Multip= 1 NE= 22 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= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -116.657673437 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C3H4\BESSELMAN\24-Apr-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 3H4 allene\\0,1\C,0,0.,0.,0.\C,0,0.,0.,-1.306851\C,0,0.,0.,-2.613702\H ,0,0.927297,0.,-3.183034\H,0,-0.927297,0.,-3.183034\H,0,0.,0.927297,0. 569332\H,0,0.,-0.927297,0.569332\\Version=EM64L-G09RevD.01\State=1-A1\ HF=-116.6576734\RMSD=2.064e-09\Dipole=0.,0.,0.\Quadrupole=-0.8133612,- 0.8133612,1.6267225,0.,0.,0.\PG=D02D [O(C1),C2(C1.C1),2SGD(H2)]\\@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 15.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:33:29 2017.