Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53942/Gau-13175.inp" -scrdir="/scratch/webmo-13362/53942/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13176. 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 5-Jan-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; ------------------------ C3H5(-1) allyl anion C2v ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.39394 B2 1.39394 B3 1.08951 B4 1.09196 B5 1.10443 B6 1.09196 B7 1.08951 A1 133.70123 A2 121.20583 A3 122.10881 A4 113.14938 A5 122.10881 A6 121.20583 D1 180. D2 0. D3 180. D4 0. D5 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 1.393937 3 6 0 1.007750 0.000000 2.357005 4 1 0 0.772021 0.000000 3.420711 5 1 0 2.066389 0.000000 2.089325 6 1 0 -1.015502 0.000000 1.828120 7 1 0 0.924932 0.000000 -0.580407 8 1 0 -0.931873 0.000000 -0.564492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393937 0.000000 3 C 2.563402 1.393937 0.000000 4 H 3.506748 2.168832 1.089513 0.000000 5 H 2.938579 2.180259 1.091957 1.856873 0.000000 6 H 2.091235 1.104427 2.091235 2.394073 3.092941 7 H 1.091957 2.180259 2.938579 4.004038 2.903514 8 H 1.089513 2.168832 3.506748 4.334178 4.004038 6 7 8 6 H 0.000000 7 H 3.092941 0.000000 8 H 2.394073 1.856873 0.000000 Stoichiometry C3H5(1-) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 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 1.281701 -0.176217 2 6 0 0.000000 0.000000 0.371781 3 6 0 0.000000 -1.281701 -0.176217 4 1 0 0.000000 -2.167089 0.458706 5 1 0 0.000000 -1.451757 -1.254851 6 1 0 0.000000 0.000000 1.476208 7 1 0 0.000000 1.451757 -1.254851 8 1 0 0.000000 2.167089 0.458706 --------------------------------------------------------------------- Rotational constants (GHZ): 61.6474371 9.5102586 8.2392082 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 **** 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 **** There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 55 basis functions, 104 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.0551826197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 55 RedAO= T EigKep= 7.19D-03 NBF= 25 5 7 18 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 7 18 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) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2093160. 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) = -117.241838635 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.94452 -9.89838 -9.89837 -0.51139 -0.40270 Alpha occ. eigenvalues -- -0.29524 -0.21082 -0.16913 -0.12865 -0.09682 Alpha occ. eigenvalues -- -0.03716 0.10525 Alpha virt. eigenvalues -- 0.31505 0.31823 0.35710 0.36378 0.40779 Alpha virt. eigenvalues -- 0.41796 0.54441 0.60706 0.74258 0.75614 Alpha virt. eigenvalues -- 0.79192 0.85951 0.88207 0.89280 0.91105 Alpha virt. eigenvalues -- 0.91373 1.08951 1.10023 1.11143 1.16329 Alpha virt. eigenvalues -- 1.17920 1.24766 1.34266 1.38506 1.59901 Alpha virt. eigenvalues -- 1.64089 1.75532 1.96199 2.01768 2.12406 Alpha virt. eigenvalues -- 2.13382 2.22740 2.37465 2.41821 2.47726 Alpha virt. eigenvalues -- 2.60199 2.75177 2.75993 3.03744 3.20457 Alpha virt. eigenvalues -- 4.33096 4.42766 4.66187 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -9.94452 -9.89838 -9.89837 -0.51139 -0.40270 1 1 C 1S 0.00569 0.70200 0.70196 -0.10918 -0.14192 2 2S -0.00015 0.03462 0.03452 0.20360 0.27232 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00038 0.00006 0.00012 -0.07230 0.01029 5 2PZ -0.00015 -0.00001 0.00002 0.03119 0.01743 6 3S 0.00444 -0.00931 -0.00913 0.16036 0.21805 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00192 0.00068 0.00054 -0.01480 0.02263 9 3PZ 0.00020 -0.00049 -0.00013 -0.00058 -0.00139 10 4XX -0.00019 -0.00675 -0.00682 -0.01267 -0.01464 11 4YY -0.00043 -0.00654 -0.00646 0.00764 0.00008 12 4ZZ -0.00034 -0.00658 -0.00654 0.00089 0.00530 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 0.00019 -0.00002 -0.00008 -0.00372 0.00171 16 2 C 1S 0.99282 0.00000 -0.00858 -0.16570 0.00000 17 2S 0.04875 0.00000 -0.00102 0.32638 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00051 0.00000 0.00000 0.21851 20 2PZ 0.00022 0.00000 0.00026 -0.02224 0.00000 21 3S -0.01473 0.00000 0.00595 0.21608 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00296 0.00000 0.00000 0.06714 24 3PZ 0.00100 0.00000 -0.00126 0.01954 0.00000 25 4XX -0.00945 0.00000 -0.00012 -0.01843 0.00000 26 4YY -0.00874 0.00000 -0.00047 0.00373 0.00000 27 4ZZ -0.00921 0.00000 -0.00023 -0.00028 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 0.00009 0.00000 0.00000 -0.00985 31 3 C 1S 0.00569 -0.70200 0.70196 -0.10918 0.14192 32 2S -0.00015 -0.03462 0.03452 0.20360 -0.27232 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00038 0.00006 -0.00012 0.07230 0.01029 35 2PZ -0.00015 0.00001 0.00002 0.03119 -0.01743 36 3S 0.00444 0.00931 -0.00913 0.16036 -0.21805 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00192 0.00068 -0.00054 0.01480 0.02263 39 3PZ 0.00020 0.00049 -0.00013 -0.00058 0.00139 40 4XX -0.00019 0.00675 -0.00682 -0.01267 0.01464 41 4YY -0.00043 0.00654 -0.00646 0.00764 -0.00008 42 4ZZ -0.00034 0.00658 -0.00654 0.00089 -0.00530 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 -0.00019 -0.00002 0.00008 0.00372 0.00171 46 4 H 1S -0.00006 0.00024 -0.00026 0.05694 -0.11603 47 2S 0.00014 -0.00153 0.00164 0.02281 -0.05785 48 5 H 1S -0.00013 0.00025 -0.00025 0.05499 -0.10072 49 2S -0.00029 -0.00146 0.00162 0.01705 -0.04738 50 6 H 1S -0.00032 0.00000 -0.00009 0.09825 0.00000 51 2S 0.00206 0.00000 0.00008 0.02833 0.00000 52 7 H 1S -0.00013 -0.00025 -0.00025 0.05499 0.10072 53 2S -0.00029 0.00146 0.00162 0.01705 0.04738 54 8 H 1S -0.00006 -0.00024 -0.00026 0.05694 0.11603 55 2S 0.00014 0.00153 0.00164 0.02281 0.05785 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -0.29524 -0.21082 -0.16913 -0.12865 -0.09682 1 1 C 1S 0.07736 -0.01019 0.00053 0.02140 0.02109 2 2S -0.15345 0.02224 -0.00124 -0.04075 -0.03963 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.12483 0.23251 -0.13044 0.29252 0.06385 5 2PZ 0.11593 0.13675 0.27728 0.11485 -0.23188 6 3S -0.12942 0.00038 -0.00023 -0.13658 -0.11663 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.05479 0.09284 -0.05976 0.11544 0.06519 9 3PZ 0.03372 0.05062 0.10518 -0.01410 -0.04433 10 4XX 0.00698 -0.00054 -0.00021 0.00199 0.00203 11 4YY 0.00435 -0.00139 0.00621 0.00893 -0.01362 12 4ZZ -0.00709 0.00424 -0.01263 -0.00207 0.01833 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 -0.00912 0.00862 0.00038 0.01643 -0.01087 16 2 C 1S -0.10349 0.04410 0.00000 0.00000 0.01705 17 2S 0.21715 -0.09675 0.00000 0.00000 -0.04339 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.29143 -0.28136 0.00000 20 2PZ 0.17160 0.26548 0.00000 0.00000 0.30676 21 3S 0.15348 -0.07256 0.00000 0.00000 -0.01387 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.09304 0.00088 0.00000 24 3PZ 0.07128 0.05965 0.00000 0.00000 0.02646 25 4XX -0.00930 0.00265 0.00000 0.00000 -0.00035 26 4YY -0.01328 0.00508 0.00000 0.00000 -0.01923 27 4ZZ 0.00937 0.00691 0.00000 0.00000 0.02985 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 0.00469 0.01508 0.00000 31 3 C 1S 0.07736 -0.01019 -0.00053 -0.02140 0.02109 32 2S -0.15345 0.02224 0.00124 0.04075 -0.03963 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.12483 -0.23251 -0.13044 0.29252 -0.06385 35 2PZ 0.11593 0.13675 -0.27728 -0.11485 -0.23188 36 3S -0.12942 0.00038 0.00023 0.13658 -0.11663 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.05479 -0.09284 -0.05976 0.11544 -0.06519 39 3PZ 0.03372 0.05062 -0.10518 0.01410 -0.04433 40 4XX 0.00698 -0.00054 0.00021 -0.00199 0.00203 41 4YY 0.00435 -0.00139 -0.00621 -0.00893 -0.01362 42 4ZZ -0.00709 0.00424 0.01263 0.00207 0.01833 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 0.00912 -0.00862 0.00038 0.01643 0.01087 46 4 H 1S -0.08973 0.17383 -0.03292 -0.20319 -0.09755 47 2S -0.05898 0.16577 -0.04063 -0.26981 -0.13586 48 5 H 1S -0.13826 -0.04448 0.19204 0.07438 0.17172 49 2S -0.10403 -0.04289 0.18971 0.09462 0.25635 50 6 H 1S 0.18221 0.11896 0.00000 0.00000 0.23323 51 2S 0.12666 0.14323 0.00000 0.00000 0.33463 52 7 H 1S -0.13826 -0.04448 -0.19204 -0.07438 0.17172 53 2S -0.10403 -0.04289 -0.18971 -0.09462 0.25635 54 8 H 1S -0.08973 0.17383 0.03292 0.20319 -0.09755 55 2S -0.05898 0.16577 0.04063 0.26981 -0.13586 11 12 13 14 15 (B1)--O (A2)--O (B1)--V (A1)--V (A1)--V Eigenvalues -- -0.03716 0.10525 0.31505 0.31823 0.35710 1 1 C 1S 0.00000 0.00000 0.00000 0.05874 0.07561 2 2S 0.00000 0.00000 0.00000 -0.08457 -0.08774 3 2PX 0.26214 0.39090 -0.26972 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.12237 -0.05812 5 2PZ 0.00000 0.00000 0.00000 -0.06524 0.17888 6 3S 0.00000 0.00000 0.00000 -0.74323 -1.18638 7 3PX 0.20443 0.42745 -0.55416 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.49674 -0.19475 9 3PZ 0.00000 0.00000 0.00000 -0.08628 0.47032 10 4XX 0.00000 0.00000 0.00000 0.00602 0.01037 11 4YY 0.00000 0.00000 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0.00000 -0.00040 0.00158 42 4ZZ 0.00001 -0.00056 0.00000 -0.00070 -0.00004 43 4XY 0.00000 0.00000 0.00128 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00025 0.00000 0.00000 45 4YZ -0.00010 0.00100 0.00000 0.00163 0.00019 46 4 H 1S 0.00000 -0.00018 0.00000 -0.00065 0.00000 47 2S 0.00019 -0.00317 0.00000 -0.01105 -0.00007 48 5 H 1S 0.00000 -0.00019 0.00000 -0.00024 -0.00033 49 2S 0.00026 -0.00481 0.00000 -0.00258 -0.00773 50 6 H 1S -0.00161 0.02646 0.00000 0.00000 0.09525 51 2S -0.00068 0.00796 0.00000 0.00000 0.08588 52 7 H 1S 0.00000 -0.00019 0.00000 -0.00024 -0.00033 53 2S 0.00026 -0.00481 0.00000 -0.00258 -0.00773 54 8 H 1S 0.00000 -0.00018 0.00000 -0.00065 0.00000 55 2S 0.00019 -0.00317 0.00000 -0.01105 -0.00007 21 22 23 24 25 21 3S 0.15192 22 3PX 0.00000 0.13495 23 3PY 0.00000 0.00000 0.02635 24 3PZ 0.00000 0.00000 0.00000 0.01945 25 4XX -0.00688 0.00000 0.00000 0.00000 0.00105 26 4YY -0.00152 0.00000 0.00000 0.00000 0.00011 27 4ZZ 0.00075 0.00000 0.00000 0.00000 0.00001 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 -0.00086 0.00000 -0.00169 -0.00024 0.00000 32 2S 0.01326 0.00000 0.01841 0.00290 -0.00036 33 2PX 0.00000 0.03106 0.00000 0.00000 0.00000 34 2PY 0.02384 0.00000 0.00278 0.00158 -0.00071 35 2PZ 0.00346 0.00000 0.00816 0.00356 -0.00012 36 3S 0.01811 0.00000 0.01604 0.00433 -0.00084 37 3PX 0.00000 0.05915 0.00000 0.00000 0.00000 38 3PY 0.02129 0.00000 -0.00004 0.00145 -0.00081 39 3PZ 0.00094 0.00000 0.00456 0.00387 -0.00005 40 4XX -0.00081 0.00000 -0.00080 -0.00009 0.00002 41 4YY 0.00166 0.00000 0.00042 -0.00001 -0.00004 42 4ZZ -0.00076 0.00000 -0.00070 -0.00006 0.00000 43 4XY 0.00000 0.00082 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00016 0.00000 0.00000 0.00000 45 4YZ 0.00033 0.00000 -0.00001 0.00010 -0.00003 46 4 H 1S -0.00174 0.00000 0.00408 0.00004 0.00000 47 2S -0.00713 0.00000 0.00651 0.00008 0.00008 48 5 H 1S -0.00114 0.00000 -0.00270 0.00187 0.00000 49 2S -0.00627 0.00000 -0.00790 0.00174 0.00006 50 6 H 1S 0.02772 0.00000 0.00000 0.02895 -0.00074 51 2S 0.01466 0.00000 0.00000 0.03156 -0.00101 52 7 H 1S -0.00114 0.00000 -0.00270 0.00187 0.00000 53 2S -0.00627 0.00000 -0.00790 0.00174 0.00006 54 8 H 1S -0.00174 0.00000 0.00408 0.00004 0.00000 55 2S -0.00713 0.00000 0.00651 0.00008 0.00008 26 27 28 29 30 26 4YY 0.00132 27 4ZZ -0.00039 0.00222 28 4XY 0.00000 0.00000 0.00205 29 4XZ 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00069 31 3 C 1S -0.00016 0.00002 0.00000 0.00000 -0.00009 32 2S 0.00198 -0.00058 0.00000 0.00000 0.00093 33 2PX 0.00000 0.00000 0.00370 0.00010 0.00000 34 2PY -0.00079 -0.00085 0.00000 0.00000 0.00145 35 2PZ 0.00149 -0.00004 0.00000 0.00000 0.00021 36 3S 0.00292 -0.00243 0.00000 0.00000 0.00051 37 3PX 0.00000 0.00000 0.00393 0.00008 0.00000 38 3PY 0.00007 -0.00175 0.00000 0.00000 0.00010 39 3PZ 0.00030 -0.00014 0.00000 0.00000 0.00006 40 4XX -0.00004 0.00001 0.00000 0.00000 -0.00002 41 4YY 0.00015 -0.00016 0.00000 0.00000 -0.00009 42 4ZZ -0.00010 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00003 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ -0.00019 -0.00001 0.00000 0.00000 -0.00002 46 4 H 1S 0.00012 -0.00001 0.00000 0.00000 0.00000 47 2S 0.00107 -0.00045 0.00000 0.00000 0.00003 48 5 H 1S -0.00002 0.00006 0.00000 0.00000 0.00006 49 2S -0.00066 0.00123 0.00000 0.00000 0.00028 50 6 H 1S -0.00134 0.00842 0.00000 0.00000 0.00000 51 2S -0.00505 0.01038 0.00000 0.00000 0.00000 52 7 H 1S -0.00002 0.00006 0.00000 0.00000 0.00006 53 2S -0.00066 0.00123 0.00000 0.00000 0.00028 54 8 H 1S 0.00012 -0.00001 0.00000 0.00000 0.00000 55 2S 0.00107 -0.00045 0.00000 0.00000 0.00003 31 32 33 34 35 31 3 C 1S 2.04926 32 2S -0.01146 0.29055 33 2PX 0.00000 0.00000 0.44304 34 2PY 0.00000 0.00000 0.00000 0.36327 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35452 36 3S -0.02829 0.19729 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.25146 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08598 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05540 40 4XX -0.00086 -0.01176 0.00000 0.00000 0.00000 41 4YY -0.00154 0.00085 0.00000 0.00000 0.00000 42 4ZZ -0.00163 0.00245 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 -0.00193 0.03088 0.00000 0.05864 0.03113 47 2S -0.00218 0.02628 0.00000 0.04743 0.02828 48 5 H 1S -0.00188 0.03013 0.00000 0.00209 0.08745 49 2S -0.00198 0.02416 0.00000 0.00130 0.07322 50 6 H 1S 0.00000 -0.00027 0.00000 -0.00031 -0.00043 51 2S 0.00039 -0.00562 0.00000 -0.00543 -0.00807 52 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 53 2S 0.00001 -0.00032 0.00000 -0.00095 0.00026 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00013 0.00000 0.00043 0.00001 36 37 38 39 40 36 3S 0.24491 37 3PX 0.00000 0.44900 38 3PY 0.00000 0.00000 0.06701 39 3PZ 0.00000 0.00000 0.00000 0.03386 40 4XX -0.00820 0.00000 0.00000 0.00000 0.00105 41 4YY 0.00147 0.00000 0.00000 0.00000 0.00001 42 4ZZ 0.00061 0.00000 0.00000 0.00000 -0.00001 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 0.02243 0.00000 0.03178 0.00630 -0.00069 47 2S 0.00412 0.00000 0.03736 0.00869 -0.00099 48 5 H 1S 0.02922 0.00000 0.00305 0.03443 -0.00067 49 2S 0.01344 0.00000 0.00357 0.04116 -0.00088 50 6 H 1S -0.00563 0.00000 -0.00381 0.00059 0.00000 51 2S -0.02803 0.00000 -0.01488 -0.00230 0.00017 52 7 H 1S -0.00052 0.00000 -0.00060 -0.00013 0.00000 53 2S -0.00582 0.00000 -0.00544 -0.00021 0.00001 54 8 H 1S 0.00012 0.00000 0.00015 0.00003 0.00000 55 2S 0.00275 0.00000 0.00288 0.00031 0.00000 41 42 43 44 45 41 4YY 0.00094 42 4ZZ -0.00019 0.00137 43 4XY 0.00000 0.00000 0.00025 44 4XZ 0.00000 0.00000 0.00000 0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 46 4 H 1S 0.00216 -0.00027 0.00000 0.00000 0.00373 47 2S 0.00339 -0.00162 0.00000 0.00000 0.00105 48 5 H 1S -0.00108 0.00634 0.00000 0.00000 0.00042 49 2S -0.00408 0.00695 0.00000 0.00000 0.00016 50 6 H 1S -0.00003 0.00009 0.00000 0.00000 0.00011 51 2S -0.00080 0.00137 0.00000 0.00000 0.00040 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00008 0.00006 0.00000 0.00000 -0.00001 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S -0.00001 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.21371 47 2S 0.14684 0.25547 48 5 H 1S -0.00050 -0.01134 0.21232 49 2S -0.01103 -0.04884 0.14415 0.25173 50 6 H 1S -0.00002 -0.00185 0.00000 0.00057 0.22280 51 2S -0.00158 -0.01096 0.00053 0.00852 0.15924 52 7 H 1S 0.00000 0.00000 0.00000 0.00033 0.00000 53 2S 0.00000 -0.00010 0.00033 0.00556 0.00057 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 55 2S 0.00000 -0.00025 0.00000 -0.00010 -0.00185 51 52 53 54 55 51 2S 0.29869 52 7 H 1S 0.00053 0.21232 53 2S 0.00852 0.14415 0.25173 54 8 H 1S -0.00158 -0.00050 -0.01103 0.21371 55 2S -0.01096 -0.01134 -0.04884 0.14684 0.25547 Gross orbital populations: 1 1 1 C 1S 1.99145 2 2S 0.66021 3 2PX 0.74401 4 2PY 0.68464 5 2PZ 0.65882 6 3S 0.53703 7 3PX 0.75561 8 3PY 0.26753 9 3PZ 0.19954 10 4XX -0.02605 11 4YY 0.00728 12 4ZZ 0.01231 13 4XY 0.00253 14 4XZ 0.00047 15 4YZ 0.00982 16 2 C 1S 1.99186 17 2S 0.71502 18 2PX 0.54339 19 2PY 0.77430 20 2PZ 0.69533 21 3S 0.46920 22 3PX 0.43371 23 3PY 0.16786 24 3PZ 0.16294 25 4XX -0.02629 26 4YY 0.00163 27 4ZZ 0.00912 28 4XY 0.01727 29 4XZ 0.00039 30 4YZ 0.00754 31 3 C 1S 1.99145 32 2S 0.66021 33 2PX 0.74401 34 2PY 0.68464 35 2PZ 0.65882 36 3S 0.53703 37 3PX 0.75561 38 3PY 0.26753 39 3PZ 0.19954 40 4XX -0.02605 41 4YY 0.00728 42 4ZZ 0.01231 43 4XY 0.00253 44 4XZ 0.00047 45 4YZ 0.00982 46 4 H 1S 0.53355 47 2S 0.47338 48 5 H 1S 0.53111 49 2S 0.46903 50 6 H 1S 0.54317 51 2S 0.46903 52 7 H 1S 0.53111 53 2S 0.46903 54 8 H 1S 0.53355 55 2S 0.47338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.363371 0.617974 -0.079189 0.006805 -0.013760 -0.072502 2 C 0.617974 4.483038 0.617974 -0.012246 -0.029024 0.326821 3 C -0.079189 0.617974 5.363371 0.335976 0.346524 -0.072502 4 H 0.006805 -0.012246 0.335976 0.762864 -0.071706 -0.014406 5 H -0.013760 -0.029024 0.346524 -0.071706 0.752359 0.009617 6 H -0.072502 0.326821 -0.072502 -0.014406 0.009617 0.839962 7 H 0.346524 -0.029024 -0.013760 -0.000098 0.006224 0.009617 8 H 0.335976 -0.012246 0.006805 -0.000255 -0.000098 -0.014406 7 8 1 C 0.346524 0.335976 2 C -0.029024 -0.012246 3 C -0.013760 0.006805 4 H -0.000098 -0.000255 5 H 0.006224 -0.000098 6 H 0.009617 -0.014406 7 H 0.752359 -0.071706 8 H -0.071706 0.762864 Mulliken charges: 1 1 C -0.505199 2 C 0.036734 3 C -0.505199 4 H -0.006932 5 H -0.000135 6 H -0.012201 7 H -0.000135 8 H -0.006932 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.512266 2 C 0.024533 3 C -0.512266 Electronic spatial extent (au): = 202.7186 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6529 Tot= 0.6529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9042 YY= -31.0155 ZZ= -22.3086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5053 YY= -4.6061 ZZ= 4.1008 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.4530 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7135 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.2786 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.7058 YYYY= -239.2174 ZZZZ= -62.2071 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -47.7974 XXZZ= -15.5193 YYZZ= -47.4536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.405518261965D+01 E-N=-4.050871081778D+02 KE= 1.161479793716D+02 Symmetry A1 KE= 7.295164038133D+01 Symmetry A2 KE= 2.167540962962D+00 Symmetry B1 KE= 1.930085121016D+00 Symmetry B2 KE= 3.909871290626D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -9.944522 15.883797 2 (B2)--O -9.898376 15.881417 3 (A1)--O -9.898365 15.881472 4 (A1)--O -0.511390 1.477738 5 (B2)--O -0.402699 1.391667 6 (A1)--O -0.295236 1.173602 7 (A1)--O -0.210819 0.971871 8 (B2)--O -0.169129 1.103492 9 (B2)--O -0.128651 1.172781 10 (A1)--O -0.096821 1.087340 11 (B1)--O -0.037156 0.965043 12 (A2)--O 0.105254 1.083770 13 (B1)--V 0.315045 1.300437 14 (A1)--V 0.318233 0.879112 15 (A1)--V 0.357102 0.984253 16 (B2)--V 0.363784 1.030729 17 (B2)--V 0.407788 0.938806 18 (A1)--V 0.417960 1.086320 19 (A1)--V 0.544409 1.316039 20 (B2)--V 0.607061 1.163456 21 (A1)--V 0.742581 1.774820 22 (B2)--V 0.756142 1.544656 23 (B1)--V 0.791922 2.084264 24 (A2)--V 0.859514 2.188396 25 (A1)--V 0.882073 1.553830 26 (A1)--V 0.892804 2.366434 27 (B1)--V 0.911054 2.291658 28 (B2)--V 0.913728 2.218909 29 (A1)--V 1.089512 2.871169 30 (A1)--V 1.100231 2.645414 31 (B2)--V 1.111428 2.864292 32 (A1)--V 1.163290 2.698679 33 (B2)--V 1.179204 2.872934 34 (B2)--V 1.247659 2.483946 35 (B2)--V 1.342659 2.050378 36 (A1)--V 1.385062 2.161164 37 (A1)--V 1.599015 2.439146 38 (A2)--V 1.640887 2.534349 39 (B1)--V 1.755319 2.614300 40 (A2)--V 1.961991 2.805232 41 (B1)--V 2.017682 2.886879 42 (A1)--V 2.124056 3.044333 43 (B2)--V 2.133823 3.265530 44 (A1)--V 2.227401 3.356918 45 (B2)--V 2.374650 3.360925 46 (B1)--V 2.418211 3.327508 47 (A1)--V 2.477264 3.598231 48 (B2)--V 2.601988 3.900403 49 (A2)--V 2.751770 3.736782 50 (A1)--V 2.759927 3.939038 51 (B2)--V 3.037440 4.541945 52 (A1)--V 3.204568 4.889642 53 (A1)--V 4.330962 10.104723 54 (B2)--V 4.427660 10.046150 55 (A1)--V 4.661868 9.992906 Total kinetic energy from orbitals= 1.161479793716D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/53942/Gau-13176.EIn" output file "/scratch/webmo-13362/53942/Gau-13176.EOu" message file "/scratch/webmo-13362/53942/Gau-13176.EMs" fchk file "/scratch/webmo-13362/53942/Gau-13176.EFC" mat. el file "/scratch/webmo-13362/53942/Gau-13176.EUF" Writing Wrt12E file "/scratch/webmo-13362/53942/Gau-13176.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 1540 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: C3H5(-1) allyl anion C2v NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -9.89835 2 C 1 s Val( 2s) 1.01994 0.12570 3 C 1 s Ryd( 3s) 0.00022 1.92999 4 C 1 s Ryd( 4s) 0.00001 3.65397 5 C 1 px Val( 2p) 1.49018 0.13458 6 C 1 px Ryd( 3p) 0.00756 0.83633 7 C 1 py Val( 2p) 1.09882 0.23976 8 C 1 py Ryd( 3p) 0.00357 0.83685 9 C 1 pz Val( 2p) 1.14530 0.22249 10 C 1 pz Ryd( 3p) 0.00302 1.11568 11 C 1 dxy Ryd( 3d) 0.00025 2.14841 12 C 1 dxz Ryd( 3d) 0.00007 2.00123 13 C 1 dyz Ryd( 3d) 0.00090 2.52151 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.48961 15 C 1 dz2 Ryd( 3d) 0.00102 2.40554 16 C 2 s Cor( 1s) 2.00000 -9.94450 17 C 2 s Val( 2s) 0.95796 0.15658 18 C 2 s Ryd( 3s) 0.00099 1.36413 19 C 2 s Ryd( 4s) 0.00004 4.33675 20 C 2 px Val( 2p) 1.00102 0.16017 21 C 2 px Ryd( 3p) 0.00096 0.86064 22 C 2 py Val( 2p) 1.12757 0.25467 23 C 2 py Ryd( 3p) 0.00397 0.95132 24 C 2 pz Val( 2p) 1.14460 0.20646 25 C 2 pz Ryd( 3p) 0.00529 1.25233 26 C 2 dxy Ryd( 3d) 0.00183 2.21341 27 C 2 dxz Ryd( 3d) 0.00005 2.01618 28 C 2 dyz Ryd( 3d) 0.00050 2.53556 29 C 2 dx2y2 Ryd( 3d) 0.00085 2.63481 30 C 2 dz2 Ryd( 3d) 0.00131 2.44007 31 C 3 s Cor( 1s) 2.00000 -9.89835 32 C 3 s Val( 2s) 1.01994 0.12570 33 C 3 s Ryd( 3s) 0.00022 1.92999 34 C 3 s Ryd( 4s) 0.00001 3.65397 35 C 3 px Val( 2p) 1.49018 0.13458 36 C 3 px Ryd( 3p) 0.00756 0.83633 37 C 3 py Val( 2p) 1.09882 0.23976 38 C 3 py Ryd( 3p) 0.00357 0.83685 39 C 3 pz Val( 2p) 1.14530 0.22249 40 C 3 pz Ryd( 3p) 0.00302 1.11568 41 C 3 dxy Ryd( 3d) 0.00025 2.14841 42 C 3 dxz Ryd( 3d) 0.00007 2.00123 43 C 3 dyz Ryd( 3d) 0.00090 2.52151 44 C 3 dx2y2 Ryd( 3d) 0.00083 2.48961 45 C 3 dz2 Ryd( 3d) 0.00102 2.40554 46 H 4 s Val( 1s) 0.84172 0.29972 47 H 4 s Ryd( 2s) 0.00092 0.85154 48 H 5 s Val( 1s) 0.84212 0.30519 49 H 5 s Ryd( 2s) 0.00133 0.85499 50 H 6 s Val( 1s) 0.83527 0.28154 51 H 6 s Ryd( 2s) 0.00222 0.84921 52 H 7 s Val( 1s) 0.84212 0.30519 53 H 7 s Ryd( 2s) 0.00133 0.85499 54 H 8 s Val( 1s) 0.84172 0.29972 55 H 8 s Ryd( 2s) 0.00092 0.85154 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.77169 2.00000 4.75425 0.01745 6.77169 C 2 -0.24693 2.00000 4.23115 0.01579 6.24693 C 3 -0.77169 2.00000 4.75425 0.01745 6.77169 H 4 0.15735 0.00000 0.84172 0.00092 0.84265 H 5 0.15655 0.00000 0.84212 0.00133 0.84345 H 6 0.16251 0.00000 0.83527 0.00222 0.83749 H 7 0.15655 0.00000 0.84212 0.00133 0.84345 H 8 0.15735 0.00000 0.84172 0.00092 0.84265 ==================================================================== * Total * -1.00000 5.99999 17.94260 0.05741 24.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 17.94260 ( 99.6811% of 18) Natural Minimal Basis 23.94259 ( 99.7608% of 24) Natural Rydberg Basis 0.05741 ( 0.2392% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.02)2p( 3.73)3p( 0.01) C 2 [core]2s( 0.96)2p( 3.27)3p( 0.01) C 3 [core]2s( 1.02)2p( 3.73)3p( 0.01) H 4 1s( 0.84) H 5 1s( 0.84) H 6 1s( 0.84) H 7 1s( 0.84) H 8 1s( 0.84) 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 22.90856 1.09144 3 8 0 1 1 1 2 2 1.49 22.89983 1.10017 3 7 0 2 0 1 3 2 1.90 22.90856 1.09144 3 8 0 1 1 1 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 16.90857 ( 93.936% of 18) ================== ============================= Total Lewis 22.90856 ( 95.452% of 24) ----------------------------------------------------- Valence non-Lewis 1.06180 ( 4.424% of 24) Rydberg non-Lewis 0.02964 ( 0.123% of 24) ================== ============================= Total non-Lewis 1.09144 ( 4.548% of 24) ------------------------------------------------------- (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. (1.00203) LP ( 1) C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0310 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0000 5. (1.98815) BD ( 1) C 1- C 2 ( 48.01%) 0.6929* C 1 s( 39.61%)p 1.52( 60.32%)d 0.00( 0.07%) 0.0000 0.6293 -0.0117 0.0000 0.0000 0.0000 -0.7168 -0.0398 0.2956 0.0208 0.0000 0.0000 -0.0137 -0.0216 -0.0036 ( 51.99%) 0.7211* C 2 s( 38.51%)p 1.60( 61.43%)d 0.00( 0.06%) 0.0000 0.6205 -0.0109 -0.0005 0.0000 0.0000 0.7066 0.0250 -0.3383 -0.0034 0.0000 0.0000 -0.0125 -0.0204 -0.0031 6. (1.99817) BD ( 1) C 1- C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0869 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0052 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -0.9962 0.0869 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0052 0.0000 0.0000 0.0000 7. (1.98884) BD ( 1) C 1- H 7 ( 57.97%) 0.7614* C 1 s( 29.98%)p 2.33( 69.94%)d 0.00( 0.08%) 0.0000 0.5475 0.0056 0.0002 0.0000 0.0000 0.1391 0.0161 -0.8241 -0.0255 0.0000 0.0000 -0.0064 -0.0036 0.0279 ( 42.03%) 0.6483* H 7 s(100.00%) 1.0000 0.0019 8. (1.98998) BD ( 1) C 1- H 8 ( 57.84%) 0.7605* C 1 s( 30.34%)p 2.29( 69.57%)d 0.00( 0.09%) 0.0000 0.5508 0.0047 -0.0003 0.0000 0.0000 0.6806 0.0286 0.4814 0.0036 0.0000 0.0000 0.0229 -0.0179 0.0034 ( 42.16%) 0.6493* H 8 s(100.00%) 1.0000 0.0004 9. (1.98815) BD ( 1) C 2- C 3 ( 51.99%) 0.7211* C 2 s( 38.51%)p 1.60( 61.43%)d 0.00( 0.06%) 0.0000 0.6205 -0.0109 -0.0005 0.0000 0.0000 -0.7066 -0.0250 -0.3383 -0.0034 0.0000 0.0000 0.0125 -0.0204 -0.0031 ( 48.01%) 0.6929* C 3 s( 39.61%)p 1.52( 60.32%)d 0.00( 0.07%) 0.0000 0.6293 -0.0117 0.0000 0.0000 0.0000 0.7168 0.0398 0.2956 0.0208 0.0000 0.0000 0.0137 -0.0216 -0.0036 10. (1.97442) BD ( 1) C 2- H 6 ( 58.20%) 0.7629* C 2 s( 22.97%)p 3.35( 76.93%)d 0.00( 0.10%) 0.0000 0.4786 0.0240 0.0013 0.0000 0.0000 0.0000 0.0000 0.8770 -0.0136 0.0000 0.0000 0.0000 -0.0037 0.0312 ( 41.80%) 0.6465* H 6 s(100.00%) 1.0000 0.0014 11. (1.98998) BD ( 1) C 3- H 4 ( 57.84%) 0.7605* C 3 s( 30.34%)p 2.29( 69.57%)d 0.00( 0.09%) 0.0000 0.5508 0.0047 -0.0003 0.0000 0.0000 -0.6806 -0.0286 0.4814 0.0036 0.0000 0.0000 -0.0229 -0.0179 0.0034 ( 42.16%) 0.6493* H 4 s(100.00%) 1.0000 0.0004 12. (1.98884) BD ( 1) C 3- H 5 ( 57.97%) 0.7614* C 3 s( 29.98%)p 2.33( 69.94%)d 0.00( 0.08%) 0.0000 0.5475 0.0056 0.0002 0.0000 0.0000 -0.1391 -0.0161 -0.8241 -0.0255 0.0000 0.0000 0.0064 -0.0036 0.0279 ( 42.03%) 0.6483* H 5 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 13. (0.01120) BD*( 1) C 1- C 2 ( 51.99%) 0.7211* C 1 s( 39.61%)p 1.52( 60.32%)d 0.00( 0.07%) 0.0000 0.6293 -0.0117 0.0000 0.0000 0.0000 -0.7168 -0.0398 0.2956 0.0208 0.0000 0.0000 -0.0137 -0.0216 -0.0036 ( 48.01%) -0.6929* C 2 s( 38.51%)p 1.60( 61.43%)d 0.00( 0.06%) 0.0000 0.6205 -0.0109 -0.0005 0.0000 0.0000 0.7066 0.0250 -0.3383 -0.0034 0.0000 0.0000 -0.0125 -0.0204 -0.0031 14. (0.99098) BD*( 1) C 1- C 3 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.9962 -0.0869 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0052 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -0.9962 0.0869 0.0000 0.0000 0.0000 0.0000 -0.0021 -0.0052 0.0000 0.0000 0.0000 15. (0.01074) BD*( 1) C 1- H 7 ( 42.03%) 0.6483* C 1 s( 29.98%)p 2.33( 69.94%)d 0.00( 0.08%) 0.0000 -0.5475 -0.0056 -0.0002 0.0000 0.0000 -0.1391 -0.0161 0.8241 0.0255 0.0000 0.0000 0.0064 0.0036 -0.0279 ( 57.97%) -0.7614* H 7 s(100.00%) -1.0000 -0.0019 16. (0.00484) BD*( 1) C 1- H 8 ( 42.16%) 0.6493* C 1 s( 30.34%)p 2.29( 69.57%)d 0.00( 0.09%) 0.0000 -0.5508 -0.0047 0.0003 0.0000 0.0000 -0.6806 -0.0286 -0.4814 -0.0036 0.0000 0.0000 -0.0229 0.0179 -0.0034 ( 57.84%) -0.7605* H 8 s(100.00%) -1.0000 -0.0004 17. (0.01120) BD*( 1) C 2- C 3 ( 48.01%) 0.6929* C 2 s( 38.51%)p 1.60( 61.43%)d 0.00( 0.06%) 0.0000 -0.6205 0.0109 0.0005 0.0000 0.0000 0.7066 0.0250 0.3383 0.0034 0.0000 0.0000 -0.0125 0.0204 0.0031 ( 51.99%) -0.7211* C 3 s( 39.61%)p 1.52( 60.32%)d 0.00( 0.07%) 0.0000 -0.6293 0.0117 0.0000 0.0000 0.0000 -0.7168 -0.0398 -0.2956 -0.0208 0.0000 0.0000 -0.0137 0.0216 0.0036 18. (0.01725) BD*( 1) C 2- H 6 ( 41.80%) 0.6465* C 2 s( 22.97%)p 3.35( 76.93%)d 0.00( 0.10%) 0.0000 -0.4786 -0.0240 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.8770 0.0136 0.0000 0.0000 0.0000 0.0037 -0.0312 ( 58.20%) -0.7629* H 6 s(100.00%) -1.0000 -0.0014 19. (0.00484) BD*( 1) C 3- H 4 ( 42.16%) 0.6493* C 3 s( 30.34%)p 2.29( 69.57%)d 0.00( 0.09%) 0.0000 -0.5508 -0.0047 0.0003 0.0000 0.0000 0.6806 0.0286 -0.4814 -0.0036 0.0000 0.0000 0.0229 0.0179 -0.0034 ( 57.84%) -0.7605* H 4 s(100.00%) -1.0000 -0.0004 20. (0.01074) BD*( 1) C 3- H 5 ( 42.03%) 0.6483* C 3 s( 29.98%)p 2.33( 69.94%)d 0.00( 0.08%) 0.0000 -0.5475 -0.0056 -0.0002 0.0000 0.0000 0.1391 0.0161 0.8241 0.0255 0.0000 0.0000 -0.0064 0.0036 -0.0279 ( 57.97%) -0.7614* H 5 s(100.00%) -1.0000 -0.0019 21. (0.00349) RY ( 1) C 1 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 0.0000 0.0000 0.0000 0.0000 0.0835 0.9663 0.0000 0.0000 0.0000 0.0000 -0.2372 0.0556 0.0000 0.0000 0.0000 22. (0.00242) RY ( 2) C 1 s( 0.01%)p 1.00( 91.04%)d 0.10( 8.96%) 0.0000 0.0008 -0.0051 0.0057 0.0000 0.0000 0.0075 -0.4583 0.0107 -0.8367 0.0000 0.0000 0.1773 -0.1158 -0.2115 23. (0.00034) RY ( 3) C 1 s( 7.88%)p11.14( 87.77%)d 0.55( 4.35%) 0.0000 0.0023 0.2803 -0.0140 0.0000 0.0000 -0.0527 0.7911 0.0305 -0.4982 0.0000 0.0000 -0.0189 0.1296 0.1624 24. (0.00001) RY ( 4) C 1 s( 52.88%)p 0.00( 0.08%)d 0.89( 47.04%) 25. (0.00000) RY ( 5) C 1 s( 57.86%)p 0.20( 11.37%)d 0.53( 30.77%) 26. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 5.64%)d16.72( 94.36%) 27. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 28. (0.00000) RY ( 8) C 1 s( 73.70%)p 0.02( 1.13%)d 0.34( 25.17%) 29. (0.00000) RY ( 9) C 1 s( 2.75%)p 0.10( 0.28%)d35.29( 96.97%) 30. (0.00000) RY (10) C 1 s( 4.99%)p 1.70( 8.51%)d17.33( 86.50%) 31. (0.00545) RY ( 1) C 2 s( 0.17%)p99.99( 94.78%)d29.76( 5.05%) 0.0000 -0.0098 0.0349 0.0196 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.9734 0.0000 0.0000 0.0000 0.1030 0.1996 32. (0.00279) RY ( 2) C 2 s( 0.00%)p 1.00( 98.85%)d 0.01( 1.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0332 0.9937 0.0000 0.0000 0.0000 0.0000 0.1070 0.0000 0.0000 33. (0.00183) RY ( 3) C 2 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 34. (0.00015) RY ( 4) C 2 s( 88.12%)p 0.01( 1.02%)d 0.12( 10.86%) 0.0000 0.0035 0.8067 -0.4800 0.0000 0.0000 0.0000 0.0000 -0.0316 0.0958 0.0000 0.0000 0.0000 0.1523 0.2923 35. (0.00014) RY ( 5) C 2 s( 0.00%)p 1.00( 1.18%)d83.97( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 -0.1064 0.0000 0.0000 0.0000 0.0000 0.9941 0.0000 0.0000 36. (0.00000) RY ( 6) C 2 s( 95.79%)p 0.00( 0.01%)d 0.04( 4.20%) 37. (0.00000) RY ( 7) C 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 38. (0.00000) RY ( 8) C 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY ( 9) C 2 s( 2.51%)p 0.30( 0.75%)d38.54( 96.74%) 40. (0.00000) RY (10) C 2 s( 13.42%)p 0.27( 3.60%)d 6.18( 82.97%) 41. (0.00349) RY ( 1) C 3 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 0.0000 0.0000 0.0000 0.0000 0.0835 0.9663 0.0000 0.0000 0.0000 0.0000 0.2372 0.0556 0.0000 0.0000 0.0000 42. (0.00242) RY ( 2) C 3 s( 0.01%)p 1.00( 91.04%)d 0.10( 8.96%) 0.0000 0.0008 -0.0051 0.0057 0.0000 0.0000 -0.0075 0.4583 0.0107 -0.8367 0.0000 0.0000 -0.1773 -0.1158 -0.2115 43. (0.00034) RY ( 3) C 3 s( 7.88%)p11.14( 87.77%)d 0.55( 4.35%) 0.0000 0.0023 0.2803 -0.0140 0.0000 0.0000 0.0527 -0.7911 0.0305 -0.4982 0.0000 0.0000 0.0189 0.1296 0.1624 44. (0.00001) RY ( 4) C 3 s( 52.88%)p 0.00( 0.08%)d 0.89( 47.04%) 45. (0.00000) RY ( 5) C 3 s( 57.86%)p 0.20( 11.37%)d 0.53( 30.77%) 46. (0.00000) RY ( 6) C 3 s( 0.00%)p 1.00( 5.64%)d16.72( 94.36%) 47. (0.00000) RY ( 7) C 3 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 48. (0.00000) RY ( 8) C 3 s( 73.70%)p 0.02( 1.13%)d 0.34( 25.17%) 49. (0.00000) RY ( 9) C 3 s( 2.75%)p 0.10( 0.28%)d35.29( 96.97%) 50. (0.00000) RY (10) C 3 s( 4.99%)p 1.70( 8.51%)d17.33( 86.50%) 51. (0.00092) RY ( 1) H 4 s(100.00%) -0.0004 1.0000 52. (0.00133) RY ( 1) H 5 s(100.00%) -0.0019 1.0000 53. (0.00222) RY ( 1) H 6 s(100.00%) -0.0014 1.0000 54. (0.00133) RY ( 1) H 7 s(100.00%) -0.0019 1.0000 55. (0.00092) RY ( 1) H 8 s(100.00%) -0.0004 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 =============================================================================== 4. LP ( 1) C 2 -- -- 90.1 180.0 -- -- -- -- 5. BD ( 1) C 1- C 2 66.9 270.0 -- -- -- 115.1 90.0 2.0 6. BD ( 1) C 1- C 3 90.0 270.0 89.8 179.8 90.2 89.8 359.8 90.2 9. BD ( 1) C 2- C 3 113.1 270.0 115.1 270.0 2.0 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 1:- C 3-: C 2 33.6/66.4 3.9912 6 4 7 8 4 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. LP ( 1) C 2 21. RY ( 1) C 1 8.64 0.75 0.072 4. LP ( 1) C 2 26. RY ( 6) C 1 0.67 1.93 0.032 4. LP ( 1) C 2 37. RY ( 7) C 2 0.71 1.86 0.033 4. LP ( 1) C 2 38. RY ( 8) C 2 5.36 0.71 0.055 4. LP ( 1) C 2 41. RY ( 1) C 3 8.64 0.75 0.072 4. LP ( 1) C 2 46. RY ( 6) C 3 0.67 1.93 0.032 5. BD ( 1) C 1- C 2 15. BD*( 1) C 1- H 7 0.85 1.01 0.026 5. BD ( 1) C 1- C 2 16. BD*( 1) C 1- H 8 0.95 1.01 0.028 5. BD ( 1) C 1- C 2 17. BD*( 1) C 2- C 3 3.32 1.17 0.056 5. BD ( 1) C 1- C 2 18. BD*( 1) C 2- H 6 0.77 0.98 0.024 5. BD ( 1) C 1- C 2 19. BD*( 1) C 3- H 4 1.18 1.01 0.031 5. BD ( 1) C 1- C 2 42. RY ( 2) C 3 1.19 1.68 0.040 5. BD ( 1) C 1- C 2 53. RY ( 1) H 6 0.99 1.17 0.030 5. BD ( 1) C 1- C 2 55. RY ( 1) H 8 0.53 1.17 0.022 6. BD ( 1) C 1- C 3 33. RY ( 3) C 2 2.43 2.11 0.064 7. BD ( 1) C 1- H 7 13. BD*( 1) C 1- C 2 0.57 1.07 0.022 7. BD ( 1) C 1- H 7 18. BD*( 1) C 2- H 6 3.00 0.88 0.046 7. BD ( 1) C 1- H 7 31. RY ( 1) C 2 0.71 1.59 0.030 7. BD ( 1) C 1- H 7 32. RY ( 2) C 2 1.11 1.20 0.033 8. BD ( 1) C 1- H 8 13. BD*( 1) C 1- C 2 0.66 1.08 0.024 8. BD ( 1) C 1- H 8 17. BD*( 1) C 2- C 3 4.22 1.08 0.060 8. BD ( 1) C 1- H 8 31. RY ( 1) C 2 1.60 1.59 0.045 9. BD ( 1) C 2- C 3 13. BD*( 1) C 1- C 2 3.32 1.17 0.056 9. BD ( 1) C 2- C 3 16. BD*( 1) C 1- H 8 1.18 1.01 0.031 9. BD ( 1) C 2- C 3 18. BD*( 1) C 2- H 6 0.77 0.98 0.024 9. BD ( 1) C 2- C 3 19. BD*( 1) C 3- H 4 0.95 1.01 0.028 9. BD ( 1) C 2- C 3 20. BD*( 1) C 3- H 5 0.85 1.01 0.026 9. BD ( 1) C 2- C 3 22. RY ( 2) C 1 1.19 1.68 0.040 9. BD ( 1) C 2- C 3 51. RY ( 1) H 4 0.53 1.17 0.022 9. BD ( 1) C 2- C 3 53. RY ( 1) H 6 0.99 1.17 0.030 10. BD ( 1) C 2- H 6 15. BD*( 1) C 1- H 7 4.29 0.92 0.056 10. BD ( 1) C 2- H 6 20. BD*( 1) C 3- H 5 4.29 0.92 0.056 10. BD ( 1) C 2- H 6 22. RY ( 2) C 1 0.84 1.58 0.033 10. BD ( 1) C 2- H 6 42. RY ( 2) C 3 0.84 1.58 0.033 11. BD ( 1) C 3- H 4 13. BD*( 1) C 1- C 2 4.22 1.08 0.060 11. BD ( 1) C 3- H 4 17. BD*( 1) C 2- C 3 0.66 1.08 0.024 11. BD ( 1) C 3- H 4 31. RY ( 1) C 2 1.60 1.59 0.045 12. BD ( 1) C 3- H 5 17. BD*( 1) C 2- C 3 0.57 1.07 0.022 12. BD ( 1) C 3- H 5 18. BD*( 1) C 2- H 6 3.00 0.88 0.046 12. BD ( 1) C 3- H 5 31. RY ( 1) C 2 0.71 1.59 0.030 12. BD ( 1) C 3- H 5 32. RY ( 2) C 2 1.11 1.20 0.033 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H5) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -9.89835 2. CR ( 1) C 2 2.00000 -9.94450 3. CR ( 1) C 3 2.00000 -9.89835 4. LP ( 1) C 2 1.00203 0.15644 14(v),21(v),41(v),38(g) 37(g),26(v),46(v) 5. BD ( 1) C 1- C 2 1.98815 -0.32009 17(g),42(v),19(v),53(v) 16(g),15(g),18(g),55(v) 6. BD ( 1) C 1- C 3 1.99817 0.10719 33(v) 7. BD ( 1) C 1- H 7 1.98884 -0.22364 18(v),32(v),31(v),13(g) 8. BD ( 1) C 1- H 8 1.98998 -0.22858 17(v),31(v),13(g) 9. BD ( 1) C 2- C 3 1.98815 -0.32009 13(g),22(v),16(v),53(v) 19(g),20(g),18(g),51(v) 10. BD ( 1) C 2- H 6 1.97442 -0.22447 15(v),20(v),22(v),42(v) 11. BD ( 1) C 3- H 4 1.98998 -0.22858 13(v),31(v),17(g) 12. BD ( 1) C 3- H 5 1.98884 -0.22364 18(v),32(v),31(v),17(g) ------ non-Lewis ---------------------------------- 13. BD*( 1) C 1- C 2 0.01120 0.84922 14. BD*( 1) C 1- C 3 0.99098 0.14791 15. BD*( 1) C 1- H 7 0.01074 0.69142 16. BD*( 1) C 1- H 8 0.00484 0.69148 17. BD*( 1) C 2- C 3 0.01120 0.84922 18. BD*( 1) C 2- H 6 0.01725 0.65685 19. BD*( 1) C 3- H 4 0.00484 0.69148 20. BD*( 1) C 3- H 5 0.01074 0.69142 21. RY ( 1) C 1 0.00349 0.90699 22. RY ( 2) C 1 0.00242 1.36005 23. RY ( 3) C 1 0.00034 0.92982 24. RY ( 4) C 1 0.00001 2.46828 25. RY ( 5) C 1 0.00000 1.59903 26. RY ( 6) C 1 0.00000 2.08880 27. RY ( 7) C 1 0.00000 1.99720 28. RY ( 8) C 1 0.00000 3.81694 29. RY ( 9) C 1 0.00000 2.44695 30. RY (10) C 1 0.00000 2.30874 31. RY ( 1) C 2 0.00545 1.36447 32. RY ( 2) C 2 0.00279 0.98102 33. RY ( 3) C 2 0.00183 2.21341 34. RY ( 4) C 2 0.00015 2.75309 35. RY ( 5) C 2 0.00014 2.49791 36. RY ( 6) C 2 0.00000 2.60694 37. RY ( 7) C 2 0.00000 2.01581 38. RY ( 8) C 2 0.00000 0.86474 39. RY ( 9) C 2 0.00000 2.64158 40. RY (10) C 2 0.00000 2.65291 41. RY ( 1) C 3 0.00349 0.90699 42. RY ( 2) C 3 0.00242 1.36005 43. RY ( 3) C 3 0.00034 0.92982 44. RY ( 4) C 3 0.00001 2.46828 45. RY ( 5) C 3 0.00000 1.59903 46. RY ( 6) C 3 0.00000 2.08880 47. RY ( 7) C 3 0.00000 1.99720 48. RY ( 8) C 3 0.00000 3.81694 49. RY ( 9) C 3 0.00000 2.44695 50. RY (10) C 3 0.00000 2.30874 51. RY ( 1) H 4 0.00092 0.85132 52. RY ( 1) H 5 0.00133 0.85394 53. RY ( 1) H 6 0.00222 0.84846 54. RY ( 1) H 7 0.00133 0.85394 55. RY ( 1) H 8 0.00092 0.85132 ------------------------------- Total Lewis 22.90856 ( 95.4523%) Valence non-Lewis 1.06180 ( 4.4242%) Rydberg non-Lewis 0.02964 ( 0.1235%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 2 1 END BOND S 1 2 S 1 3 S 1 7 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1144691 words of 99978766 available 7 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 2 candidate reference structure(s) added by SR HBRES Initial loops searched 26 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.21 kcal/mol for reference 1 Delocalization list threshold set to 1.21 kcal/mol for reference 2 Delocalization list threshold set to 50.97 kcal/mol for reference 3 Reference 1: rho*=0.59824, f(w)=0.96376 converged after 11 iterations Reference 2: rho*=0.59824, f(w)=0.96376 converged after 11 iterations Reference 3: rho*=1.09144, f(w)=0.94465 converged after 3 iterations Multi-ref( 3): D(W)=0.05594, F(W)=0.37134 converged after 207 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.39001 0.59824 0.09587 0.96376 0.96600 0.96600 2 0.39001 0.59824 0.09587 0.96376 0.96600 0.96600 3 0.21998 1.09144 0.18975 0.94465 0.94505 0.94505 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 ---- --- --- --- --- --- --- --- --- 1. C 1 1 0 0 0 0 1 1 2. C 1 0 2 0 0 1 0 0 3. C 0 2 0 1 1 0 0 0 4. H 0 0 1 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 6. H 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 43.44 2* 43.44 C 1- C 2, ( C 2- C 3), ( C 1), C 3 3* 10.27 C 1- C 3, ( C 2- C 3), ( C 1), C 2 4 0.24 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 7 5 0.24 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 5 6 0.24 C 1- C 2, C 1- C 2, ( C 1- H 7), ( C 2- C 3), ( C 2- H 6), ( C 1), C 3, H 7 7 0.24 C 1- C 2, ( C 2- H 6), ( C 3- H 5), ( C 1), C 3, H 5 8 0.18 C 1- C 2, ( C 1- H 7), ( C 2- H 6), H 6 9 0.18 C 2- C 3, ( C 2- H 6), ( C 3- H 5), H 6 10 0.18 C 1- C 2, C 1- C 2, ( C 1- H 7), ( C 2- C 3), ( C 2- H 6), ( C 1), C 3, H 6 11 0.18 C 1- C 2, ( C 2- H 6), ( C 3- H 5), ( C 1), C 3, H 6 12 0.16 ( C 1- C 2), ( C 2- C 3), C 2, C 3 13 0.16 ( C 1- C 2), ( C 2- C 3), C 1, C 2 14 0.16 ( C 2- C 3), ( C 2- C 3), ( C 1), C 2, C 3, C 3 15 0.16 ( C 2- C 3), ( C 2- C 3), C 2, C 3 16 0.13 C 1- C 2, ( C 1- H 8), ( C 2- C 3), C 3 17 0.13 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 18 0.13 C 1- C 2, C 1- C 2, ( C 1- H 8), ( C 2- C 3), ( C 2- C 3), ( C 1), C 3, C 3 19 0.13 ( C 3- H 4), C 3 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.4544 1.4508 0.1027 0.0000 0.0000 0.0000 0.9916 0.9973 c --- 1.1723 0.1027 0.0000 0.0000 0.0000 0.8335 0.8409 i --- 0.2785 0.0000 0.0000 0.0000 0.0000 0.1581 0.1564 2. C t 1.4508 0.1090 1.4508 0.0000 0.0000 0.9832 0.0000 0.0000 c 1.1723 --- 1.1723 0.0000 0.0000 0.8219 0.0000 0.0000 i 0.2785 --- 0.2785 0.0000 0.0000 0.1613 0.0000 0.0000 3. C t 0.1027 1.4508 0.4544 0.9973 0.9916 0.0000 0.0000 0.0000 c 0.1027 1.1723 --- 0.8409 0.8335 0.0000 0.0000 0.0000 i 0.0000 0.2785 --- 0.1564 0.1581 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8409 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1564 --- 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9916 0.0000 0.0047 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8335 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1581 0.0000 --- 0.0000 0.0000 0.0000 6. H t 0.0000 0.9832 0.0000 0.0000 0.0000 0.0074 0.0000 0.0000 c 0.0000 0.8219 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.1613 0.0000 0.0000 0.0000 --- 0.0000 0.0000 7. H t 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 c 0.8335 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1581 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 8. H t 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.5425 2.9494 0.5931 2. C 3.8848 3.1664 0.7184 3. C 3.5425 2.9494 0.5931 4. H 0.9973 0.8409 0.1564 5. H 0.9916 0.8335 0.1581 6. H 0.9832 0.8219 0.1613 7. H 0.9916 0.8335 0.1581 8. H 0.9973 0.8409 0.1564 $NRTSTR STR ! Wgt = 43.44% LONE 1 1 END BOND S 1 2 S 1 7 S 1 8 D 2 3 S 2 6 S 3 4 S 3 5 END END STR ! Wgt = 43.44% LONE 3 1 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END END STR ! Wgt = 10.27% LONE 2 1 END BOND S 1 2 S 1 3 S 1 7 S 1 8 S 2 3 S 2 6 S 3 4 S 3 5 END END $END Maximum scratch memory used by NBO was 1291462 words Maximum scratch memory used by G09NBO was 23808 words Read Unf file /scratch/webmo-13362/53942/Gau-13176.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C3H5(-1) allyl anion C2v NAtoms= 8 NBasis= 55 NBsUse= 55 ICharg= -1 Multip= 1 NE= 24 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= 8 LenBuf= 4000 N= 8 0 0 0 0 Recovered energy= -117.241838635 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-14\SP\RB3LYP\6-31G(d)\C3H5(1-)\BESSELMAN\05-Jan-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C3H5(-1) allyl anion C2v\\-1,1\C\C,1,1.393936606\C,2,1.393936606,1, 133.7012309\H,3,1.089513252,2,121.2058268,1,180.,0\H,3,1.091957119,2,1 22.108814,1,0.,0\H,2,1.104427,1,113.1493846,3,180.,0\H,1,1.091957119,2 ,122.108814,3,0.,0\H,1,1.089513252,2,121.2058268,3,180.,0\\Version=EM6 4L-G09RevD.01\State=1-A1\HF=-117.2418386\RMSD=3.230e-09\Dipole=-0.2361 943,0.,0.1009861\Quadrupole=2.0483946,0.375657,-2.4240517,0.,-2.339973 2,0.\PG=C02V [C2(C1H1),SGV(C2H4)]\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 5 13:33:52 2017.