Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535873/Gau-20937.inp" -scrdir="/scratch/webmo-13362/535873/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20938. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %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=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=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=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------- C4H9Cl isobutylchloride ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 Cl 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.5388 B2 1.09633 B3 1.09755 B4 1.09556 B5 1.53334 B6 1.09397 B7 1.09577 B8 1.09796 B9 1.5298 B10 1.82299 B11 1.09347 B12 1.09205 B13 1.09842 A1 111.75622 A2 111.20705 A3 110.44203 A4 111.27965 A5 111.44031 A6 110.59398 A7 110.87089 A8 108.52823 A9 113.13499 A10 111.43884 A11 111.34772 A12 108.25733 D1 120.69027 D2 -120.00649 D3 177.47405 D4 -179.26522 D5 -58.99559 D6 60.39646 D7 -58.21336 D8 172.26271 D9 -68.29016 D10 53.50713 D11 58.14465 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 1.538803 3 1 0 1.018236 0.000000 1.945166 4 1 0 -0.522251 0.879912 1.935831 5 1 0 -0.513384 -0.888975 1.921438 6 6 0 -1.427407 -0.062970 -0.556480 7 1 0 -1.429927 -0.076152 -1.650365 8 1 0 -1.939029 -0.965587 -0.204019 9 1 0 -2.014609 0.803995 -0.226194 10 6 0 0.764065 1.232952 -0.486127 11 17 0 1.035589 1.242645 -2.288757 12 1 0 0.222914 2.154877 -0.256151 13 1 0 1.758922 1.286013 -0.038902 14 1 0 0.550535 -0.886011 -0.344118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538803 0.000000 3 H 2.195558 1.096328 0.000000 4 H 2.189620 1.097553 1.774101 0.000000 5 H 2.178477 1.095559 1.771074 1.768968 0.000000 6 C 1.533338 2.536073 3.499053 2.814240 2.767272 7 H 2.184993 3.495895 4.350534 3.820829 3.776044 8 H 2.175733 2.780219 3.781107 3.161026 2.560448 9 H 2.180876 2.796475 3.815674 2.628164 3.119639 10 C 1.529799 2.490845 2.737875 2.764982 3.454102 11 Cl 2.802681 4.155338 4.412548 4.517255 4.966776 12 H 2.181467 2.813369 3.181483 2.643028 3.814324 13 H 2.179254 2.690128 2.477695 3.044378 3.706330 14 H 1.098418 2.152556 2.498916 3.076934 2.502934 6 7 8 9 10 6 C 0.000000 7 H 1.093968 0.000000 8 H 1.095766 1.772625 0.000000 9 H 1.097963 1.773351 1.771334 0.000000 10 C 2.546942 2.807633 3.495694 2.823579 0.000000 11 Cl 3.282037 2.868020 4.250973 3.708138 1.822991 12 H 2.780756 3.106961 3.796579 2.613865 1.093471 13 H 3.498619 3.823750 4.332644 3.808800 1.092047 14 H 2.152847 2.506867 2.494772 3.074084 2.134424 11 12 13 14 11 Cl 0.000000 12 H 2.371517 0.000000 13 H 2.363671 1.778044 0.000000 14 H 2.923709 3.059750 2.504204 0.000000 Stoichiometry C4H9Cl Framework group C1[X(C4H9Cl)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861020 0.013166 -0.327607 2 6 0 -2.151650 -0.778627 -0.053284 3 1 0 -2.082655 -1.808679 -0.422294 4 1 0 -2.372080 -0.818675 1.021160 5 1 0 -3.005290 -0.302124 -0.547746 6 6 0 -0.991891 1.468736 0.136414 7 1 0 -0.080273 2.037475 -0.069145 8 1 0 -1.824518 1.963325 -0.376243 9 1 0 -1.187233 1.519176 1.215682 10 6 0 0.306491 -0.712595 0.343567 11 17 0 1.931238 -0.006796 -0.086945 12 1 0 0.233976 -0.663711 1.433535 13 1 0 0.351268 -1.760310 0.038847 14 1 0 -0.675820 0.004965 -1.410268 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4600661 2.0956293 1.7549021 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 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 **** 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 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 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 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 **** 11 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 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 **** 13 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 **** 14 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 97 symmetry adapted cartesian basis functions of A symmetry. There are 97 symmetry adapted basis functions of A symmetry. 97 basis functions, 200 primitive gaussians, 97 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 228.7010389244 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 97 RedAO= T EigKep= 4.70D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -618.054308523 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52695 -10.24318 -10.20481 -10.18684 -10.17789 Alpha occ. eigenvalues -- -9.44341 -7.20722 -7.19765 -7.19750 -0.85381 Alpha occ. eigenvalues -- -0.79082 -0.69116 -0.66990 -0.57413 -0.48160 Alpha occ. eigenvalues -- -0.44865 -0.44354 -0.41455 -0.39318 -0.37937 Alpha occ. eigenvalues -- -0.35709 -0.34257 -0.33917 -0.28976 -0.28931 Alpha virt. eigenvalues -- 0.02787 0.08622 0.11869 0.13329 0.14329 Alpha virt. eigenvalues -- 0.15158 0.16064 0.17067 0.18653 0.20393 Alpha virt. eigenvalues -- 0.21968 0.22932 0.24913 0.41016 0.44154 Alpha virt. eigenvalues -- 0.45879 0.47202 0.50633 0.51234 0.52614 Alpha virt. eigenvalues -- 0.54534 0.57370 0.62474 0.67823 0.69994 Alpha virt. eigenvalues -- 0.70566 0.72860 0.76508 0.83294 0.85574 Alpha virt. eigenvalues -- 0.86311 0.88081 0.88951 0.90013 0.90926 Alpha virt. eigenvalues -- 0.91609 0.92766 0.94459 0.96099 0.98454 Alpha virt. eigenvalues -- 0.98630 1.02890 1.09215 1.14172 1.41284 Alpha virt. eigenvalues -- 1.42904 1.46715 1.49286 1.65514 1.72531 Alpha virt. eigenvalues -- 1.77394 1.77786 1.92730 1.92956 1.99411 Alpha virt. eigenvalues -- 2.04938 2.06735 2.11570 2.18958 2.22197 Alpha virt. eigenvalues -- 2.23449 2.25267 2.46378 2.48561 2.49511 Alpha virt. eigenvalues -- 2.68335 2.69707 4.10413 4.22468 4.27837 Alpha virt. eigenvalues -- 4.33232 4.54176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.52695 -10.24318 -10.20481 -10.18684 -10.17789 1 1 C 1S -0.00000 0.00273 0.99317 -0.00580 -0.00404 2 2S 0.00002 -0.00007 0.05035 -0.00036 -0.00025 3 2PX -0.00002 -0.00006 0.00003 0.00009 -0.00001 4 2PY 0.00000 0.00005 -0.00011 0.00006 -0.00010 5 2PZ -0.00000 -0.00004 0.00019 -0.00002 -0.00003 6 3S -0.00001 0.00367 -0.02300 0.00320 0.00292 7 3PX -0.00004 0.00180 0.00017 -0.00168 -0.00005 8 3PY 0.00008 -0.00112 0.00032 -0.00116 0.00208 9 3PZ -0.00002 0.00046 -0.00163 -0.00017 0.00009 10 4XX -0.00004 -0.00026 -0.00871 -0.00025 -0.00012 11 4YY -0.00001 -0.00024 -0.00870 -0.00016 -0.00032 12 4ZZ -0.00001 -0.00017 -0.00855 -0.00004 -0.00006 13 4XY 0.00000 0.00008 -0.00001 -0.00011 0.00002 14 4XZ -0.00000 -0.00010 -0.00003 0.00003 -0.00001 15 4YZ 0.00000 0.00005 -0.00000 0.00004 -0.00010 16 2 C 1S -0.00000 -0.00008 0.00560 0.99292 0.00041 17 2S -0.00001 -0.00022 0.00001 0.05004 -0.00028 18 2PX -0.00000 -0.00009 0.00003 0.00008 -0.00000 19 2PY -0.00000 0.00003 0.00000 0.00003 -0.00014 20 2PZ 0.00000 -0.00003 0.00005 0.00006 -0.00004 21 3S 0.00002 0.00065 0.00545 -0.01695 0.00120 22 3PX 0.00002 0.00032 0.00200 -0.00084 0.00009 23 3PY 0.00001 -0.00016 0.00131 -0.00046 0.00073 24 3PZ -0.00001 0.00027 -0.00037 -0.00004 0.00030 25 4XX 0.00000 -0.00002 -0.00036 -0.00917 -0.00007 26 4YY -0.00000 -0.00005 -0.00023 -0.00910 -0.00005 27 4ZZ -0.00000 -0.00007 -0.00013 -0.00908 -0.00012 28 4XY 0.00000 -0.00000 -0.00013 -0.00006 0.00003 29 4XZ -0.00000 0.00004 0.00009 0.00004 -0.00001 30 4YZ 0.00000 -0.00003 0.00006 0.00002 0.00003 31 3 H 1S -0.00000 -0.00002 -0.00017 -0.00005 -0.00000 32 2S 0.00001 -0.00032 -0.00011 0.00267 0.00040 33 4 H 1S -0.00000 -0.00006 -0.00020 -0.00001 -0.00009 34 2S 0.00001 -0.00026 -0.00000 0.00284 -0.00037 35 5 H 1S -0.00000 -0.00001 -0.00018 -0.00005 -0.00008 36 2S -0.00000 0.00031 -0.00020 0.00260 -0.00034 37 6 C 1S 0.00000 -0.00012 0.00384 -0.00055 0.99292 38 2S 0.00002 -0.00031 -0.00008 -0.00033 0.05005 39 2PX 0.00000 -0.00010 -0.00001 0.00011 -0.00004 40 2PY -0.00001 0.00009 -0.00001 0.00009 -0.00011 41 2PZ 0.00001 -0.00006 0.00004 -0.00002 0.00003 42 3S -0.00007 0.00116 0.00528 0.00114 -0.01694 43 3PX -0.00002 0.00048 0.00019 -0.00056 -0.00002 44 3PY 0.00008 -0.00040 -0.00233 -0.00049 0.00088 45 3PZ -0.00002 0.00040 -0.00054 0.00018 0.00013 46 4XX 0.00000 -0.00009 -0.00015 -0.00007 -0.00908 47 4YY 0.00000 -0.00005 -0.00036 -0.00003 -0.00918 48 4ZZ 0.00001 -0.00011 -0.00015 -0.00011 -0.00910 49 4XY 0.00001 -0.00002 0.00003 0.00002 0.00002 50 4XZ 0.00000 0.00003 0.00000 -0.00002 0.00001 51 4YZ -0.00000 -0.00000 -0.00016 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93 2S -0.00987 0.00213 -0.00332 0.00134 -0.02235 94 13 H 1S 0.00001 -0.00049 -0.00106 -0.00685 0.00013 95 2S 0.00025 0.00185 -0.00089 -0.02406 0.00067 96 14 H 1S -0.00000 0.00000 -0.00056 0.00000 -0.00001 97 2S 0.00087 0.00036 -0.00148 -0.00001 0.00312 86 87 88 89 90 86 5XX 0.00515 87 5YY -0.00011 0.00150 88 5ZZ -0.00020 0.00030 0.00149 89 5XY -0.00000 -0.00000 0.00000 0.00241 90 5XZ -0.00000 0.00000 0.00000 0.00000 0.00156 91 5YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 12 H 1S -0.00001 -0.00000 0.00002 -0.00000 0.00004 93 2S -0.00045 -0.00007 0.00037 -0.00008 0.00018 94 13 H 1S -0.00001 0.00003 -0.00000 0.00004 -0.00000 95 2S -0.00051 0.00048 -0.00005 0.00011 -0.00001 96 14 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 97 2S -0.00009 -0.00001 0.00004 0.00000 -0.00000 91 92 93 94 95 91 5YZ 0.00033 92 12 H 1S 0.00001 0.21398 93 2S 0.00003 0.10387 0.14141 94 13 H 1S 0.00000 -0.00050 -0.00721 0.21457 95 2S -0.00000 -0.00708 -0.02029 0.10325 0.13660 96 14 H 1S 0.00000 0.00000 0.00045 -0.00001 -0.00047 97 2S 0.00000 0.00042 0.00517 -0.00056 -0.00288 96 97 96 14 H 1S 0.21596 97 2S 0.11327 0.16028 Gross orbital populations: 1 1 1 C 1S 1.99232 2 2S 0.68317 3 2PX 0.67583 4 2PY 0.69222 5 2PZ 0.71462 6 3S 0.55873 7 3PX 0.21341 8 3PY 0.22482 9 3PZ 0.29342 10 4XX -0.00474 11 4YY -0.00291 12 4ZZ 0.00777 13 4XY 0.01105 14 4XZ 0.00622 15 4YZ 0.00539 16 2 C 1S 1.99191 17 2S 0.67677 18 2PX 0.69514 19 2PY 0.71074 20 2PZ 0.71464 21 3S 0.64215 22 3PX 0.30659 23 3PY 0.33266 24 3PZ 0.35154 25 4XX 0.00005 26 4YY 0.00473 27 4ZZ 0.00652 28 4XY 0.00644 29 4XZ 0.00587 30 4YZ 0.00376 31 3 H 1S 0.52678 32 2S 0.32665 33 4 H 1S 0.52578 34 2S 0.32864 35 5 H 1S 0.52529 36 2S 0.31985 37 6 C 1S 1.99190 38 2S 0.67683 39 2PX 0.72311 40 2PY 0.69260 41 2PZ 0.70945 42 3S 0.63712 43 3PX 0.35940 44 3PY 0.28630 45 3PZ 0.34032 46 4XX 0.00501 47 4YY -0.00250 48 4ZZ 0.00654 49 4XY 0.00978 50 4XZ 0.00422 51 4YZ 0.00427 52 7 H 1S 0.52387 53 2S 0.30560 54 8 H 1S 0.52678 55 2S 0.32780 56 9 H 1S 0.52628 57 2S 0.33429 58 10 C 1S 1.99215 59 2S 0.69192 60 2PX 0.57524 61 2PY 0.71357 62 2PZ 0.73806 63 3S 0.67926 64 3PX 0.25133 65 3PY 0.33214 66 3PZ 0.34709 67 4XX 0.00119 68 4YY 0.00714 69 4ZZ 0.00885 70 4XY 0.00790 71 4XZ 0.00636 72 4YZ 0.00352 73 11 Cl 1S 1.99865 74 2S 1.98792 75 2PX 1.98926 76 2PY 1.99187 77 2PZ 1.99226 78 3S 1.46056 79 3PX 1.03787 80 3PY 1.26529 81 3PZ 1.29563 82 4S 0.54157 83 4PX 0.33719 84 4PY 0.59244 85 4PZ 0.63503 86 5XX 0.00397 87 5YY -0.01810 88 5ZZ -0.02037 89 5XY 0.00710 90 5XZ 0.00452 91 5YZ 0.00095 92 12 H 1S 0.52750 93 2S 0.28716 94 13 H 1S 0.52850 95 2S 0.28335 96 14 H 1S 0.53157 97 2S 0.31982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898353 0.358842 -0.030511 -0.033442 -0.027789 0.385759 2 C 0.358842 5.121071 0.370385 0.371956 0.374197 -0.053557 3 H -0.030511 0.370385 0.571624 -0.031583 -0.028623 0.005092 4 H -0.033442 0.371956 -0.031583 0.574873 -0.030180 -0.005219 5 H -0.027789 0.374197 -0.028623 -0.030180 0.556755 -0.003440 6 C 0.385759 -0.053557 0.005092 -0.005219 -0.003440 5.102436 7 H -0.028004 0.004791 -0.000169 -0.000041 -0.000017 0.373997 8 H -0.030380 -0.003667 -0.000020 -0.000246 0.003926 0.373109 9 H -0.035827 -0.005215 -0.000028 0.004886 -0.000298 0.372318 10 C 0.351248 -0.045899 -0.004036 -0.006103 0.004625 -0.053551 11 Cl -0.053481 0.005313 -0.000030 -0.000019 -0.000155 -0.006196 12 H -0.033728 -0.003298 -0.000274 0.004479 -0.000135 -0.007168 13 H -0.034686 -0.003266 0.004911 -0.000393 -0.000043 0.005251 14 H 0.384969 -0.042158 -0.003303 0.005453 -0.003678 -0.044495 7 8 9 10 11 12 1 C -0.028004 -0.030380 -0.035827 0.351248 -0.053481 -0.033728 2 C 0.004791 -0.003667 -0.005215 -0.045899 0.005313 -0.003298 3 H -0.000169 -0.000020 -0.000028 -0.004036 -0.000030 -0.000274 4 H -0.000041 -0.000246 0.004886 -0.006103 -0.000019 0.004479 5 H -0.000017 0.003926 -0.000298 0.004625 -0.000155 -0.000135 6 C 0.373997 0.373109 0.372318 -0.053551 -0.006196 -0.007168 7 H 0.535764 -0.027900 -0.029266 -0.005399 0.008526 -0.000026 8 H -0.027900 0.569713 -0.031267 0.005264 -0.000086 -0.000063 9 H -0.029266 -0.031267 0.580469 -0.006015 0.000003 0.005309 10 C -0.005399 0.005264 -0.006015 5.209781 0.227495 0.361144 11 Cl 0.008526 -0.000086 0.000003 0.227495 17.012883 -0.045671 12 H -0.000026 -0.000063 0.005309 0.361144 -0.045671 0.563134 13 H 0.000052 -0.000145 -0.000028 0.367662 -0.046126 -0.035080 14 H -0.002831 -0.003667 0.005532 -0.050496 0.001152 0.006043 13 14 1 C -0.034686 0.384969 2 C -0.003266 -0.042158 3 H 0.004911 -0.003303 4 H -0.000393 0.005453 5 H -0.000043 -0.003678 6 C 0.005251 -0.044495 7 H 0.000052 -0.002831 8 H -0.000145 -0.003667 9 H -0.000028 0.005532 10 C 0.367662 -0.050496 11 Cl -0.046126 0.001152 12 H -0.035080 0.006043 13 H 0.557668 -0.003927 14 H -0.003927 0.602788 Mulliken charges: 1 1 C -0.071323 2 C -0.449496 3 H 0.146565 4 H 0.145579 5 H 0.154854 6 C -0.444336 7 H 0.170524 8 H 0.145428 9 H 0.139428 10 C -0.355719 11 Cl -0.103607 12 H 0.185335 13 H 0.188151 14 H 0.148617 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077294 2 C -0.002498 6 C 0.011044 10 C 0.017767 11 Cl -0.103607 Electronic spatial extent (au): = 706.7664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1819 Y= -0.6365 Z= 0.3170 Tot= 2.2949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8838 YY= -38.7225 ZZ= -39.0829 XY= -0.0014 XZ= 0.3743 YZ= -0.3650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6540 YY= 1.5072 ZZ= 1.1469 XY= -0.0014 XZ= 0.3743 YZ= -0.3650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2482 YYY= -2.7523 ZZZ= 1.3657 XYY= 2.6959 XXY= 2.5918 XXZ= -1.8677 XZZ= 1.0788 YZZ= -0.3900 YYZ= -0.9980 XYZ= -0.1569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -634.8180 YYYY= -219.9614 ZZZZ= -78.3025 XXXY= 2.3494 XXXZ= -0.0915 YYYX= 0.4905 YYYZ= 0.2129 ZZZX= -1.0178 ZZZY= -0.6826 XXYY= -144.1358 XXZZ= -120.0052 YYZZ= -51.5018 XXYZ= -2.2832 YYXZ= 0.9678 ZZXY= -0.3799 N-N= 2.287010389244D+02 E-N=-1.915495879539D+03 KE= 6.150206839516D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.526947 136.907078 2 O -10.243183 15.886432 3 O -10.204809 15.888013 4 O -10.186836 15.882481 5 O -10.177890 15.882273 6 O -9.443407 21.547652 7 O -7.207216 20.535686 8 O -7.197654 20.553242 9 O -7.197503 20.554242 10 O -0.853810 2.077244 11 O -0.790816 1.929584 12 O -0.691164 1.332702 13 O -0.669897 1.813922 14 O -0.574130 1.298379 15 O -0.481597 0.996752 16 O -0.448645 1.034345 17 O -0.443538 1.297759 18 O -0.414550 1.243638 19 O -0.393182 1.074826 20 O -0.379372 1.330130 21 O -0.357089 1.400157 22 O -0.342568 1.371798 23 O -0.339170 1.208226 24 O -0.289762 2.229029 25 O -0.289309 2.234751 26 V 0.027872 2.081504 27 V 0.086223 1.053035 28 V 0.118687 0.884687 29 V 0.133288 0.979880 30 V 0.143289 1.086347 31 V 0.151576 0.989326 32 V 0.160643 1.097215 33 V 0.170671 1.046553 34 V 0.186532 1.013044 35 V 0.203933 1.060498 36 V 0.219676 1.567781 37 V 0.229320 1.317328 38 V 0.249134 1.364185 39 V 0.410160 2.355631 40 V 0.441542 2.148815 41 V 0.458792 2.452294 42 V 0.472020 2.425968 43 V 0.506334 1.792809 44 V 0.512339 1.791132 45 V 0.526137 2.088925 46 V 0.545338 2.021032 47 V 0.573702 2.206942 48 V 0.624736 2.592491 49 V 0.678226 2.319003 50 V 0.699939 2.358853 51 V 0.705656 2.629247 52 V 0.728598 2.027777 53 V 0.765083 2.381461 54 V 0.832942 2.427172 55 V 0.855735 2.535921 56 V 0.863110 2.651755 57 V 0.880811 2.479737 58 V 0.889513 2.578084 59 V 0.900127 2.582367 60 V 0.909261 2.476027 61 V 0.916091 2.523663 62 V 0.927658 2.592374 63 V 0.944586 2.493495 64 V 0.960988 2.644483 65 V 0.984536 2.418398 66 V 0.986302 2.675489 67 V 1.028901 2.593989 68 V 1.092151 2.653014 69 V 1.141725 2.583742 70 V 1.412836 2.584271 71 V 1.429044 2.443081 72 V 1.467153 2.637420 73 V 1.492856 2.624927 74 V 1.655144 2.710019 75 V 1.725308 2.945252 76 V 1.773942 3.106048 77 V 1.777864 3.075304 78 V 1.927298 3.269121 79 V 1.929558 3.255537 80 V 1.994115 3.301717 81 V 2.049377 3.453463 82 V 2.067349 3.342405 83 V 2.115698 3.532007 84 V 2.189580 3.671833 85 V 2.221967 3.601547 86 V 2.234493 3.611166 87 V 2.252675 3.625011 88 V 2.463775 4.006552 89 V 2.485614 3.911806 90 V 2.495109 3.874558 91 V 2.683355 4.295741 92 V 2.697070 4.313839 93 V 4.104132 10.757302 94 V 4.224679 11.616734 95 V 4.278374 10.452904 96 V 4.332325 12.872491 97 V 4.541760 10.460579 Total kinetic energy from orbitals= 6.150206839516D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/535873/Gau-20938.EIn" output file "/scratch/webmo-13362/535873/Gau-20938.EOu" message file "/scratch/webmo-13362/535873/Gau-20938.EMs" fchk file "/scratch/webmo-13362/535873/Gau-20938.EFC" mat. el file "/scratch/webmo-13362/535873/Gau-20938.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/535873/Gau-20938.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 39 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 39 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 39 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 97 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 97 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 97 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 117 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 14 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 26 to matrix element file. Write BOND TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 56 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 14 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 14 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 14 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 14 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 14 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 14 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 14 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 14 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 42 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 42 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 4753 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4753 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4753 length 4753 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4753 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 9409 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 14259 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 97 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 9409 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4753 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4753 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4753 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4753 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C4H9Cl isobutylchloride NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.20476 2 C 1 s Val( 2s) 0.98825 -0.15925 3 C 1 s Ryd( 3s) 0.00083 1.48137 4 C 1 s Ryd( 4s) 0.00006 4.35730 5 C 1 px Val( 2p) 1.02830 -0.06232 6 C 1 px Ryd( 3p) 0.00220 0.68649 7 C 1 py Val( 2p) 1.04528 -0.05708 8 C 1 py Ryd( 3p) 0.00178 0.69176 9 C 1 pz Val( 2p) 1.20146 -0.08463 10 C 1 pz Ryd( 3p) 0.00293 0.81539 11 C 1 dxy Ryd( 3d) 0.00085 2.17627 12 C 1 dxz Ryd( 3d) 0.00057 2.01916 13 C 1 dyz Ryd( 3d) 0.00048 2.00247 14 C 1 dx2y2 Ryd( 3d) 0.00064 2.15049 15 C 1 dz2 Ryd( 3d) 0.00145 2.20159 16 C 2 s Cor( 1s) 1.99999 -10.18680 17 C 2 s Val( 2s) 1.10610 -0.19294 18 C 2 s Ryd( 3s) 0.00046 1.33236 19 C 2 s Ryd( 4s) 0.00002 4.17625 20 C 2 px Val( 2p) 1.12506 -0.07193 21 C 2 px Ryd( 3p) 0.00157 0.61219 22 C 2 py Val( 2p) 1.20228 -0.08287 23 C 2 py Ryd( 3p) 0.00193 0.68052 24 C 2 pz Val( 2p) 1.23868 -0.08977 25 C 2 pz Ryd( 3p) 0.00148 0.66308 26 C 2 dxy Ryd( 3d) 0.00074 2.08273 27 C 2 dxz Ryd( 3d) 0.00063 1.97025 28 C 2 dyz Ryd( 3d) 0.00052 1.92799 29 C 2 dx2y2 Ryd( 3d) 0.00100 2.05444 30 C 2 dz2 Ryd( 3d) 0.00132 2.14695 31 H 3 s Val( 1s) 0.76510 0.09305 32 H 3 s Ryd( 2s) 0.00087 0.65951 33 H 4 s Val( 1s) 0.76996 0.08814 34 H 4 s Ryd( 2s) 0.00120 0.66530 35 H 5 s Val( 1s) 0.75751 0.09780 36 H 5 s Ryd( 2s) 0.00076 0.65783 37 C 6 s Cor( 1s) 1.99999 -10.17785 38 C 6 s Val( 2s) 1.10440 -0.18347 39 C 6 s Ryd( 3s) 0.00048 1.31667 40 C 6 s Ryd( 4s) 0.00003 4.20291 41 C 6 px Val( 2p) 1.25211 -0.08268 42 C 6 px Ryd( 3p) 0.00249 0.72017 43 C 6 py Val( 2p) 1.09601 -0.05760 44 C 6 py Ryd( 3p) 0.00160 0.58750 45 C 6 pz Val( 2p) 1.22356 -0.07959 46 C 6 pz Ryd( 3p) 0.00159 0.65617 47 C 6 dxy Ryd( 3d) 0.00112 2.08120 48 C 6 dxz Ryd( 3d) 0.00066 1.95779 49 C 6 dyz Ryd( 3d) 0.00038 1.94862 50 C 6 dx2y2 Ryd( 3d) 0.00065 2.07627 51 C 6 dz2 Ryd( 3d) 0.00138 2.16229 52 H 7 s Val( 1s) 0.75108 0.11441 53 H 7 s Ryd( 2s) 0.00107 0.67995 54 H 8 s Val( 1s) 0.76375 0.09961 55 H 8 s Ryd( 2s) 0.00075 0.66602 56 H 9 s Val( 1s) 0.77338 0.09191 57 H 9 s Ryd( 2s) 0.00116 0.67514 58 C 10 s Cor( 1s) 1.99999 -10.24314 59 C 10 s Val( 2s) 1.11411 -0.24882 60 C 10 s Ryd( 3s) 0.00081 1.27128 61 C 10 s Ryd( 4s) 0.00005 4.18490 62 C 10 px Val( 2p) 0.90402 -0.11978 63 C 10 px Ryd( 3p) 0.00325 0.67083 64 C 10 py Val( 2p) 1.16896 -0.11598 65 C 10 py Ryd( 3p) 0.00280 0.70632 66 C 10 pz Val( 2p) 1.21501 -0.11436 67 C 10 pz Ryd( 3p) 0.00235 0.67851 68 C 10 dxy Ryd( 3d) 0.00126 1.94583 69 C 10 dxz Ryd( 3d) 0.00088 1.90933 70 C 10 dyz Ryd( 3d) 0.00060 1.87668 71 C 10 dx2y2 Ryd( 3d) 0.00183 2.02447 72 C 10 dz2 Ryd( 3d) 0.00199 2.12816 73 Cl 11 s Cor( 1s) 2.00000 -101.42271 74 Cl 11 s Cor( 2s) 2.00000 -9.54736 75 Cl 11 s Val( 3s) 1.86662 -0.71159 76 Cl 11 s Ryd( 4s) 0.00243 0.60171 77 Cl 11 s Ryd( 5s) 0.00000 4.25462 78 Cl 11 px Cor( 2p) 1.99999 -7.20522 79 Cl 11 px Val( 3p) 1.41046 -0.25921 80 Cl 11 px Ryd( 4p) 0.00276 0.50791 81 Cl 11 py Cor( 2p) 2.00000 -7.19896 82 Cl 11 py Val( 3p) 1.87024 -0.28977 83 Cl 11 py Ryd( 4p) 0.00173 0.51684 84 Cl 11 pz Cor( 2p) 2.00000 -7.19809 85 Cl 11 pz Val( 3p) 1.93818 -0.29491 86 Cl 11 pz Ryd( 4p) 0.00154 0.50170 87 Cl 11 dxy Ryd( 3d) 0.00240 1.03820 88 Cl 11 dxz Ryd( 3d) 0.00152 0.99247 89 Cl 11 dyz Ryd( 3d) 0.00033 0.92076 90 Cl 11 dx2y2 Ryd( 3d) 0.00242 1.03470 91 Cl 11 dz2 Ryd( 3d) 0.00120 0.96140 92 H 12 s Val( 1s) 0.75183 0.09222 93 H 12 s Ryd( 2s) 0.00211 0.62994 94 H 13 s Val( 1s) 0.74660 0.09771 95 H 13 s Ryd( 2s) 0.00171 0.62766 96 H 14 s Val( 1s) 0.74573 0.10835 97 H 14 s Ryd( 2s) 0.00242 0.65595 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.27507 1.99999 4.26329 0.01179 6.27507 C 2 -0.68177 1.99999 4.67212 0.00966 6.68177 H 3 0.23404 0.00000 0.76510 0.00087 0.76596 H 4 0.22883 0.00000 0.76996 0.00120 0.77117 H 5 0.24173 0.00000 0.75751 0.00076 0.75827 C 6 -0.68646 1.99999 4.67609 0.01038 6.68646 H 7 0.24785 0.00000 0.75108 0.00107 0.75215 H 8 0.23550 0.00000 0.76375 0.00075 0.76450 H 9 0.22546 0.00000 0.77338 0.00116 0.77454 C 10 -0.41790 1.99999 4.40209 0.01581 6.41790 Cl 11 -0.10181 9.99998 7.08549 0.01634 17.10181 H 12 0.24606 0.00000 0.75183 0.00211 0.75394 H 13 0.25169 0.00000 0.74660 0.00171 0.74831 H 14 0.25186 0.00000 0.74573 0.00242 0.74814 ==================================================================== * Total * 0.00000 17.99996 31.92401 0.07603 50.00000 Natural Population --------------------------------------------------------- Core 17.99996 ( 99.9998% of 18) Valence 31.92401 ( 99.7625% of 32) Natural Minimal Basis 49.92397 ( 99.8479% of 50) Natural Rydberg Basis 0.07603 ( 0.1521% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.99)2p( 3.28)3p( 0.01) C 2 [core]2s( 1.11)2p( 3.57) H 3 1s( 0.77) H 4 1s( 0.77) H 5 1s( 0.76) C 6 [core]2s( 1.10)2p( 3.57)3p( 0.01) H 7 1s( 0.75) H 8 1s( 0.76) H 9 1s( 0.77) C 10 [core]2s( 1.11)2p( 3.29)3p( 0.01)3d( 0.01) Cl 11 [core]3s( 1.87)3p( 5.22)3d( 0.01)4p( 0.01) H 12 1s( 0.75) H 13 1s( 0.75) H 14 1s( 0.75) 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 49.78202 0.21798 9 13 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99996 (100.000% of 18) Valence Lewis 31.78206 ( 99.319% of 32) ================== ============================= Total Lewis 49.78202 ( 99.564% of 50) ----------------------------------------------------- Valence non-Lewis 0.17241 ( 0.345% of 50) Rydberg non-Lewis 0.04557 ( 0.091% of 50) ================== ============================= Total non-Lewis 0.21798 ( 0.436% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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. (1.99999) 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. (1.99999) CR ( 1) C 6 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. (1.99999) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1)Cl 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 2)Cl 11 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 3)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 4)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 5)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0000 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 0.0000 0.0000 0.0000 10. (1.99661) LP ( 1)Cl 11 s( 84.80%)p 0.18( 15.19%)d 0.00( 0.01%) 0.0000 0.0000 0.9208 0.0102 0.0000 0.0000 0.3346 -0.0102 0.0000 0.1707 -0.0041 0.0000 -0.1031 0.0025 -0.0053 0.0032 0.0013 -0.0046 0.0034 11. (1.98276) LP ( 2)Cl 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0030 0.0004 0.0000 0.0000 0.0054 -0.0001 0.0000 -0.5366 -0.0085 0.0000 -0.8435 -0.0132 0.0061 0.0097 0.0023 -0.0022 -0.0036 12. (1.97569) LP ( 3)Cl 11 s( 0.05%)p99.99( 99.93%)d 0.33( 0.02%) 0.0000 0.0000 0.0227 -0.0023 0.0004 0.0000 0.4648 0.0069 0.0000 -0.7452 -0.0108 0.0000 0.4772 0.0065 0.0061 -0.0039 -0.0051 -0.0093 0.0030 13. (1.97488) BD ( 1) C 1- C 2 ( 50.75%) 0.7124* C 1 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0000 0.5083 -0.0051 -0.0011 -0.7234 -0.0060 -0.4388 -0.0013 0.1579 -0.0147 0.0168 -0.0069 -0.0058 0.0063 -0.0096 ( 49.25%) 0.7018* C 2 s( 28.69%)p 2.48( 71.26%)d 0.00( 0.05%) 0.0000 0.5356 -0.0047 -0.0039 0.7117 -0.0008 0.4287 0.0023 -0.1489 -0.0112 0.0168 -0.0053 -0.0036 0.0094 -0.0105 14. (1.98454) BD ( 1) C 1- C 6 ( 51.06%) 0.7145* C 1 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.05%) 0.0000 0.5161 -0.0065 -0.0011 -0.0708 -0.0004 0.8106 0.0080 0.2662 -0.0140 -0.0025 -0.0008 0.0124 -0.0157 -0.0072 ( 48.94%) 0.6996* C 6 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) 0.0000 0.5344 -0.0062 -0.0040 0.0761 0.0004 -0.8023 -0.0009 -0.2536 -0.0110 -0.0034 -0.0008 0.0111 -0.0180 -0.0085 15. (1.98532) BD ( 1) C 1- C 10 ( 49.22%) 0.7015* C 1 s( 25.38%)p 2.94( 74.56%)d 0.00( 0.06%) 0.0000 0.5038 -0.0089 -0.0008 0.6715 0.0114 -0.3870 -0.0050 0.3804 -0.0078 -0.0146 0.0143 -0.0087 0.0073 -0.0047 ( 50.78%) 0.7126* C 10 s( 31.86%)p 2.14( 68.08%)d 0.00( 0.05%) 0.0000 0.5644 -0.0073 -0.0039 -0.5935 -0.0004 0.4270 -0.0016 -0.3824 -0.0087 -0.0149 0.0133 -0.0097 0.0046 -0.0038 16. (1.97110) BD ( 1) C 1- H 14 ( 62.81%) 0.7925* C 1 s( 22.16%)p 3.51( 77.75%)d 0.00( 0.09%) 0.0000 0.4705 0.0162 0.0025 0.1405 -0.0059 -0.0009 0.0047 -0.8703 0.0151 -0.0004 -0.0093 0.0016 0.0013 0.0281 ( 37.19%) 0.6098* H 14 s(100.00%) 1.0000 0.0045 17. (1.99083) BD ( 1) C 2- H 3 ( 61.75%) 0.7858* C 2 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 0.4892 0.0004 0.0011 0.0634 -0.0165 -0.8180 0.0002 -0.2939 0.0028 -0.0042 -0.0016 0.0163 -0.0222 -0.0099 ( 38.25%) 0.6185* H 3 s(100.00%) 1.0000 0.0007 18. (1.99130) BD ( 1) C 2- H 4 ( 61.59%) 0.7848* C 2 s( 23.58%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 0.4855 0.0031 0.0013 -0.1675 -0.0163 -0.0305 -0.0091 0.8568 -0.0021 0.0005 -0.0088 -0.0013 0.0011 0.0282 ( 38.41%) 0.6197* H 4 s(100.00%) 1.0000 0.0016 19. (1.98775) BD ( 1) C 2- H 5 ( 62.06%) 0.7878* C 2 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.08%) 0.0000 0.4875 -0.0005 0.0010 -0.6784 -0.0053 0.3807 -0.0135 -0.3952 0.0055 -0.0174 0.0176 -0.0107 0.0096 -0.0055 ( 37.94%) 0.6160* H 5 s(100.00%) 1.0000 0.0005 20. (1.98989) BD ( 1) C 6- H 7 ( 62.48%) 0.7904* C 6 s( 24.29%)p 3.11( 75.62%)d 0.00( 0.08%) 0.0000 0.4929 0.0004 0.0011 0.7265 -0.0101 0.4487 0.0104 -0.1641 0.0050 0.0212 -0.0084 -0.0048 0.0116 -0.0131 ( 37.52%) 0.6125* H 7 s(100.00%) 1.0000 0.0013 21. (1.98934) BD ( 1) C 6- H 8 ( 61.77%) 0.7859* C 6 s( 23.74%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 0.4873 0.0004 0.0011 -0.6641 0.0072 0.3907 0.0124 -0.4096 0.0073 -0.0167 0.0190 -0.0100 0.0104 -0.0047 ( 38.23%) 0.6183* H 8 s(100.00%) 1.0000 0.0003 22. (1.99086) BD ( 1) C 6- H 9 ( 61.41%) 0.7836* C 6 s( 23.37%)p 3.28( 76.54%)d 0.00( 0.09%) 0.0000 0.4834 0.0035 0.0013 -0.1553 -0.0006 0.0350 0.0195 0.8601 0.0002 -0.0004 -0.0092 0.0006 0.0003 0.0282 ( 38.59%) 0.6212* H 9 s(100.00%) 1.0000 0.0015 23. (1.99213) BD ( 1) C 10-Cl 11 ( 43.11%) 0.6566* C 10 s( 16.46%)p 5.06( 83.32%)d 0.01( 0.22%) 0.0000 0.4057 0.0019 0.0048 0.8008 0.0065 0.3744 -0.0128 -0.2270 0.0076 0.0276 -0.0164 -0.0087 0.0258 -0.0197 ( 56.89%) 0.7542*Cl 11 s( 15.29%)p 5.51( 84.26%)d 0.03( 0.44%) 0.0000 0.0000 0.3887 -0.0432 -0.0001 0.0000 -0.8155 0.0430 0.0000 -0.3547 0.0223 0.0000 0.2218 -0.0130 0.0394 -0.0244 -0.0106 0.0375 -0.0278 24. (1.98966) BD ( 1) C 10- H 12 ( 62.80%) 0.7924* C 10 s( 25.65%)p 2.90( 74.26%)d 0.00( 0.09%) 0.0000 0.5064 0.0026 0.0003 -0.0361 0.0115 0.0504 -0.0119 0.8593 0.0024 -0.0008 -0.0015 0.0038 0.0001 0.0305 ( 37.20%) 0.6100* H 12 s(100.00%) 1.0000 0.0051 25. (1.98939) BD ( 1) C 10- H 13 ( 62.96%) 0.7935* C 10 s( 26.00%)p 2.84( 73.90%)d 0.00( 0.10%) 0.0000 0.5099 0.0011 0.0003 0.0551 0.0106 -0.8206 0.0006 -0.2499 0.0109 -0.0044 -0.0007 0.0153 -0.0239 -0.0113 ( 37.04%) 0.6086* H 13 s(100.00%) 1.0000 0.0040 ---------------- non-Lewis ---------------------------------------------------- 26. (0.01489) BD*( 1) C 1- C 2 ( 49.25%) 0.7018* C 1 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0000 -0.5083 0.0051 0.0011 0.7234 0.0060 0.4388 0.0013 -0.1579 0.0147 -0.0168 0.0069 0.0058 -0.0063 0.0096 ( 50.75%) -0.7124* C 2 s( 28.69%)p 2.48( 71.26%)d 0.00( 0.05%) 0.0000 -0.5356 0.0047 0.0039 -0.7117 0.0008 -0.4287 -0.0023 0.1489 0.0112 -0.0168 0.0053 0.0036 -0.0094 0.0105 27. (0.01448) BD*( 1) C 1- C 6 ( 48.94%) 0.6996* C 1 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.05%) 0.0000 -0.5161 0.0065 0.0011 0.0708 0.0004 -0.8106 -0.0080 -0.2662 0.0140 0.0025 0.0008 -0.0124 0.0157 0.0072 ( 51.06%) -0.7145* C 6 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) 0.0000 -0.5344 0.0062 0.0040 -0.0761 -0.0004 0.8023 0.0009 0.2536 0.0110 0.0034 0.0008 -0.0111 0.0180 0.0085 28. (0.02842) BD*( 1) C 1- C 10 ( 50.78%) 0.7126* C 1 s( 25.38%)p 2.94( 74.56%)d 0.00( 0.06%) 0.0000 -0.5038 0.0089 0.0008 -0.6715 -0.0114 0.3870 0.0050 -0.3804 0.0078 0.0146 -0.0143 0.0087 -0.0073 0.0047 ( 49.22%) -0.7015* C 10 s( 31.86%)p 2.14( 68.08%)d 0.00( 0.05%) 0.0000 -0.5644 0.0073 0.0039 0.5935 0.0004 -0.4270 0.0016 0.3824 0.0087 0.0149 -0.0133 0.0097 -0.0046 0.0038 29. (0.02015) BD*( 1) C 1- H 14 ( 37.19%) 0.6098* C 1 s( 22.16%)p 3.51( 77.75%)d 0.00( 0.09%) 0.0000 -0.4705 -0.0162 -0.0025 -0.1405 0.0059 0.0009 -0.0047 0.8703 -0.0151 0.0004 0.0093 -0.0016 -0.0013 -0.0281 ( 62.81%) -0.7925* H 14 s(100.00%) -1.0000 -0.0045 30. (0.00579) BD*( 1) C 2- H 3 ( 38.25%) 0.6185* C 2 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 -0.4892 -0.0004 -0.0011 -0.0634 0.0165 0.8180 -0.0002 0.2939 -0.0028 0.0042 0.0016 -0.0163 0.0222 0.0099 ( 61.75%) -0.7858* H 3 s(100.00%) -1.0000 -0.0007 31. (0.00840) BD*( 1) C 2- H 4 ( 38.41%) 0.6197* C 2 s( 23.58%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 -0.4855 -0.0031 -0.0013 0.1675 0.0163 0.0305 0.0091 -0.8568 0.0021 -0.0005 0.0088 0.0013 -0.0011 -0.0282 ( 61.59%) -0.7848* H 4 s(100.00%) -1.0000 -0.0016 32. (0.00534) BD*( 1) C 2- H 5 ( 37.94%) 0.6160* C 2 s( 23.76%)p 3.20( 76.15%)d 0.00( 0.08%) 0.0000 -0.4875 0.0005 -0.0010 0.6784 0.0053 -0.3807 0.0135 0.3952 -0.0055 0.0174 -0.0176 0.0107 -0.0096 0.0055 ( 62.06%) -0.7878* H 5 s(100.00%) -1.0000 -0.0005 33. (0.00714) BD*( 1) C 6- H 7 ( 37.52%) 0.6125* C 6 s( 24.29%)p 3.11( 75.62%)d 0.00( 0.08%) 0.0000 -0.4929 -0.0004 -0.0011 -0.7265 0.0101 -0.4487 -0.0104 0.1641 -0.0050 -0.0212 0.0084 0.0048 -0.0116 0.0131 ( 62.48%) -0.7904* H 7 s(100.00%) -1.0000 -0.0013 34. (0.00507) BD*( 1) C 6- H 8 ( 38.23%) 0.6183* C 6 s( 23.74%)p 3.21( 76.17%)d 0.00( 0.09%) 0.0000 -0.4873 -0.0004 -0.0011 0.6641 -0.0072 -0.3907 -0.0124 0.4096 -0.0073 0.0167 -0.0190 0.0100 -0.0104 0.0047 ( 61.77%) -0.7859* H 8 s(100.00%) -1.0000 -0.0003 35. (0.00816) BD*( 1) C 6- H 9 ( 38.59%) 0.6212* C 6 s( 23.37%)p 3.28( 76.54%)d 0.00( 0.09%) 0.0000 -0.4834 -0.0035 -0.0013 0.1553 0.0006 -0.0350 -0.0195 -0.8601 -0.0002 0.0004 0.0092 -0.0006 -0.0003 -0.0282 ( 61.41%) -0.7836* H 9 s(100.00%) -1.0000 -0.0015 36. (0.02082) BD*( 1) C 10-Cl 11 ( 56.89%) 0.7542* C 10 s( 16.46%)p 5.06( 83.32%)d 0.01( 0.22%) 0.0000 0.4057 0.0019 0.0048 0.8008 0.0065 0.3744 -0.0128 -0.2270 0.0076 0.0276 -0.0164 -0.0087 0.0258 -0.0197 ( 43.11%) -0.6566*Cl 11 s( 15.29%)p 5.51( 84.26%)d 0.03( 0.44%) 0.0000 0.0000 0.3887 -0.0432 -0.0001 0.0000 -0.8155 0.0430 0.0000 -0.3547 0.0223 0.0000 0.2218 -0.0130 0.0394 -0.0244 -0.0106 0.0375 -0.0278 37. (0.01841) BD*( 1) C 10- H 12 ( 37.20%) 0.6100* C 10 s( 25.65%)p 2.90( 74.26%)d 0.00( 0.09%) 0.0000 -0.5064 -0.0026 -0.0003 0.0361 -0.0115 -0.0504 0.0119 -0.8593 -0.0024 0.0008 0.0015 -0.0038 -0.0001 -0.0305 ( 62.80%) -0.7924* H 12 s(100.00%) -1.0000 -0.0051 38. (0.01533) BD*( 1) C 10- H 13 ( 37.04%) 0.6086* C 10 s( 26.00%)p 2.84( 73.90%)d 0.00( 0.10%) 0.0000 -0.5099 -0.0011 -0.0003 -0.0551 -0.0106 0.8206 -0.0006 0.2499 -0.0109 0.0044 0.0007 -0.0153 0.0239 0.0113 ( 62.96%) -0.7935* H 13 s(100.00%) -1.0000 -0.0040 39. (0.00335) RY ( 1) C 1 s( 6.08%)p13.88( 84.41%)d 1.56( 9.51%) 0.0000 0.0088 0.2458 -0.0179 -0.0037 -0.4636 0.0005 0.0493 0.0362 0.7908 -0.0258 -0.0716 -0.0109 0.0382 0.2962 40. (0.00213) RY ( 2) C 1 s( 0.32%)p99.99( 95.93%)d11.69( 3.75%) 0.0000 0.0007 0.0556 0.0109 -0.0058 0.6072 -0.0019 0.7281 0.0086 0.2456 0.1046 -0.0303 -0.0439 0.1041 0.1136 41. (0.00123) RY ( 3) C 1 s( 2.79%)p31.22( 87.22%)d 3.57( 9.98%) 0.0000 0.0056 0.1668 -0.0090 -0.0056 0.6083 0.0033 -0.6425 0.0083 0.2988 0.1503 -0.1843 0.1348 -0.1149 0.1091 42. (0.00039) RY ( 4) C 1 s( 6.05%)p 0.64( 3.85%)d14.89( 90.10%) 0.0000 -0.0009 0.2429 -0.0390 0.0162 -0.1237 -0.0095 0.1222 0.0034 -0.0888 0.6297 0.0722 -0.1390 -0.6924 -0.0244 43. (0.00037) RY ( 5) C 1 s( 16.04%)p 0.13( 2.01%)d 5.11( 81.96%) 0.0000 -0.0005 0.3977 -0.0468 -0.0150 0.1121 -0.0062 0.0435 0.0025 -0.0729 -0.7066 -0.0890 -0.3385 -0.4447 -0.0087 44. (0.00021) RY ( 6) C 1 s( 22.79%)p 0.05( 1.21%)d 3.34( 76.01%) 0.0000 0.0008 0.4566 -0.1393 -0.0115 0.0503 -0.0036 -0.0065 0.0018 -0.0967 -0.0745 0.7338 0.4389 0.0863 0.1264 45. (0.00017) RY ( 7) C 1 s( 14.49%)p 0.17( 2.52%)d 5.73( 82.99%) 0.0000 0.0028 0.2881 -0.2488 0.0007 0.0410 0.0217 -0.1450 -0.0066 0.0447 0.2052 0.2066 -0.6854 0.4323 -0.2975 46. (0.00011) RY ( 8) C 1 s( 34.79%)p 0.08( 2.67%)d 1.80( 62.54%) 0.0000 -0.0005 -0.3516 0.4735 -0.0136 0.0880 0.0075 -0.1271 0.0007 0.0508 -0.0308 0.4851 -0.4119 -0.1059 0.4564 47. (0.00007) RY ( 9) C 1 s( 22.34%)p 0.88( 19.61%)d 2.60( 58.05%) 48. (0.00000) RY (10) C 1 s( 74.29%)p 0.01( 0.85%)d 0.33( 24.86%) 49. (0.00236) RY ( 1) C 2 s( 0.08%)p99.99( 89.53%)d99.99( 10.40%) 0.0000 -0.0025 0.0274 -0.0001 -0.0124 -0.5240 0.0166 0.7841 -0.0021 -0.0740 0.1377 -0.0415 0.0254 -0.2873 -0.0118 50. (0.00194) RY ( 2) C 2 s( 7.33%)p11.17( 81.91%)d 1.47( 10.76%) 0.0000 -0.0105 0.2706 0.0020 -0.0043 -0.3070 -0.0029 -0.2844 -0.0157 -0.8023 0.0145 -0.2364 -0.1190 0.0394 0.1893 51. (0.00040) RY ( 3) C 2 s( 66.91%)p 0.30( 20.05%)d 0.19( 13.04%) 0.0000 -0.0048 0.8164 -0.0504 0.0073 -0.2764 0.0033 -0.1567 0.0053 0.3154 0.1067 0.2014 0.0757 0.1119 -0.2454 52. (0.00008) RY ( 4) C 2 s( 18.10%)p 4.34( 78.65%)d 0.18( 3.25%) 53. (0.00002) RY ( 5) C 2 s( 0.56%)p11.94( 6.66%)d99.99( 92.78%) 54. (0.00001) RY ( 6) C 2 s( 2.90%)p 1.32( 3.81%)d32.21( 93.29%) 55. (0.00000) RY ( 7) C 2 s( 12.16%)p 0.62( 7.51%)d 6.61( 80.33%) 56. (0.00000) RY ( 8) C 2 s( 88.87%)p 0.04( 3.84%)d 0.08( 7.29%) 57. (0.00000) RY ( 9) C 2 s( 0.01%)p 1.00( 5.56%)d16.99( 94.43%) 58. (0.00000) RY (10) C 2 s( 3.13%)p 0.88( 2.76%)d30.11( 94.12%) 59. (0.00087) RY ( 1) H 3 s(100.00%) -0.0007 1.0000 60. (0.00120) RY ( 1) H 4 s(100.00%) -0.0016 1.0000 61. (0.00076) RY ( 1) H 5 s(100.00%) -0.0005 1.0000 62. (0.00273) RY ( 1) C 6 s( 2.60%)p34.79( 90.48%)d 2.66( 6.91%) 0.0000 -0.0063 0.1612 0.0009 -0.0153 -0.8041 0.0014 0.2707 -0.0092 -0.4298 0.2213 -0.0293 0.1181 -0.0102 0.0725 63. (0.00222) RY ( 2) C 6 s( 5.16%)p16.53( 85.27%)d 1.86( 9.58%) 0.0000 -0.0085 0.2269 -0.0002 0.0126 0.5142 0.0058 0.4877 -0.0117 -0.5917 -0.1883 -0.0562 0.1447 0.0197 0.1893 64. (0.00041) RY ( 3) C 6 s( 53.90%)p 0.62( 33.61%)d 0.23( 12.49%) 0.0000 -0.0065 0.7318 -0.0589 0.0041 -0.0422 -0.0128 0.3670 0.0035 0.4465 -0.1007 0.0850 -0.1378 -0.1277 -0.2689 65. (0.00012) RY ( 4) C 6 s( 30.19%)p 2.14( 64.53%)d 0.18( 5.29%) 0.0000 0.0152 0.5173 -0.1846 -0.0066 0.0897 0.0145 -0.7034 0.0084 -0.3770 0.1002 -0.0184 0.0278 -0.1484 -0.1403 66. (0.00002) RY ( 5) C 6 s( 0.51%)p16.49( 8.47%)d99.99( 91.01%) 67. (0.00001) RY ( 6) C 6 s( 5.07%)p 0.37( 1.86%)d18.34( 93.06%) 68. (0.00001) RY ( 7) C 6 s( 3.29%)p 1.94( 6.37%)d27.49( 90.35%) 69. (0.00000) RY ( 8) C 6 s( 12.66%)p 0.06( 0.74%)d 6.84( 86.60%) 70. (0.00000) RY ( 9) C 6 s( 62.25%)p 0.04( 2.70%)d 0.56( 35.05%) 71. (0.00000) RY (10) C 6 s( 24.40%)p 0.26( 6.25%)d 2.84( 69.34%) 72. (0.00107) RY ( 1) H 7 s(100.00%) -0.0013 1.0000 73. (0.00075) RY ( 1) H 8 s(100.00%) -0.0003 1.0000 74. (0.00117) RY ( 1) H 9 s(100.00%) -0.0015 1.0000 75. (0.00348) RY ( 1) C 10 s( 0.10%)p99.99( 84.86%)d99.99( 15.03%) 0.0000 -0.0071 0.0242 -0.0201 0.0025 0.8040 0.0174 0.3867 -0.0079 0.2289 -0.0789 -0.1558 -0.0945 -0.2985 0.1476 76. (0.00332) RY ( 2) C 10 s( 2.88%)p29.23( 84.18%)d 4.50( 12.94%) 0.0000 -0.0108 0.1692 -0.0078 -0.0037 0.4259 -0.0045 -0.6589 -0.0108 -0.4755 0.2551 0.1706 -0.0445 -0.1431 0.1131 77. (0.00215) RY ( 3) C 10 s( 3.17%)p25.22( 79.84%)d 5.37( 17.00%) 0.0000 -0.0085 0.1739 0.0366 -0.0263 -0.0549 0.0023 -0.5017 -0.0061 0.7369 0.2138 -0.3327 -0.0963 -0.0574 0.0315 78. (0.00076) RY ( 4) C 10 s( 71.80%)p 0.10( 7.17%)d 0.29( 21.02%) 0.0000 0.0065 0.8454 -0.0573 0.0142 -0.2161 0.0053 0.1195 -0.0112 -0.1020 -0.2950 -0.0355 -0.1255 -0.1544 0.2870 79. (0.00059) RY ( 5) C 10 s( 3.58%)p 0.84( 2.99%)d26.12( 93.43%) 0.0000 0.0024 0.1891 0.0031 -0.0001 -0.0914 0.0234 0.1014 0.0210 0.1016 0.2222 0.3274 0.1655 -0.6081 -0.6169 80. (0.00021) RY ( 6) C 10 s( 15.23%)p 0.73( 11.17%)d 4.83( 73.60%) 0.0000 -0.0054 0.3729 -0.1150 -0.0191 0.3255 -0.0115 -0.0175 0.0155 0.0683 -0.1082 0.0314 0.1568 0.6402 -0.5374 81. (0.00003) RY ( 7) C 10 s( 10.67%)p 1.42( 15.20%)d 6.95( 74.13%) 82. (0.00001) RY ( 8) C 10 s( 3.50%)p 2.58( 9.03%)d25.00( 87.47%) 83. (0.00001) RY ( 9) C 10 s( 0.40%)p 7.57( 3.06%)d99.99( 96.53%) 84. (0.00000) RY (10) C 10 s( 88.69%)p 0.03( 2.93%)d 0.09( 8.38%) 85. (0.00198) RY ( 1)Cl 11 s( 0.34%)p99.99( 50.12%)d99.99( 49.54%) 0.0000 0.0000 0.0016 0.0585 -0.0028 0.0000 -0.0073 -0.1242 0.0000 -0.0020 -0.2554 0.0000 0.0041 -0.6485 -0.2426 -0.5312 -0.1946 0.0247 0.3403 86. (0.00184) RY ( 2)Cl 11 s( 0.51%)p94.83( 48.00%)d99.99( 51.49%) 0.0000 0.0000 0.0017 0.0710 -0.0046 0.0000 -0.0084 -0.3729 0.0000 -0.0047 0.5635 0.0000 0.0024 -0.1528 0.3815 -0.0760 -0.1653 -0.5738 0.0837 87. (0.00063) RY ( 3)Cl 11 s( 26.67%)p 1.72( 45.95%)d 1.03( 27.38%) 0.0000 0.0000 0.0193 0.5158 -0.0167 0.0000 -0.0788 -0.5448 0.0000 -0.0359 -0.3068 0.0000 0.0223 0.2462 -0.3656 0.2212 0.1332 -0.2395 0.1272 88. (0.00004) RY ( 4)Cl 11 s( 0.28%)p34.56( 9.68%)d99.99( 90.04%) 89. (0.00002) RY ( 5)Cl 11 s( 6.31%)p 4.15( 26.17%)d10.69( 67.51%) 90. (0.00001) RY ( 6)Cl 11 s( 49.57%)p 0.21( 10.45%)d 0.81( 39.99%) 91. (0.00000) RY ( 7)Cl 11 s( 0.86%)p32.19( 27.57%)d83.57( 71.57%) 92. (0.00000) RY ( 8)Cl 11 s( 12.05%)p 3.60( 43.43%)d 3.69( 44.51%) 93. (0.00000) RY ( 9)Cl 11 s( 23.53%)p 1.37( 32.12%)d 1.88( 44.35%) 94. (0.00000) RY (10)Cl 11 s( 79.74%)p 0.09( 7.13%)d 0.16( 13.14%) 95. (0.00213) RY ( 1) H 12 s(100.00%) -0.0051 1.0000 96. (0.00172) RY ( 1) H 13 s(100.00%) -0.0040 1.0000 97. (0.00243) RY ( 1) H 14 s(100.00%) -0.0045 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 =============================================================================== 11. LP ( 2)Cl 11 -- -- 146.9 267.9 -- -- -- -- 12. LP ( 3)Cl 11 -- -- 61.0 300.2 -- -- -- -- 15. BD ( 1) C 1- C 10 64.0 328.1 64.3 329.6 1.4 118.0 145.0 3.4 24. BD ( 1) C 10- H 12 4.6 146.0 4.1 130.6 1.3 -- -- -- 25. BD ( 1) C 10- H 13 106.2 272.4 106.7 273.7 1.4 -- -- -- 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 10. LP ( 1)Cl 11 75. RY ( 1) C 10 0.60 1.57 0.028 11. LP ( 2)Cl 11 37. BD*( 1) C 10- H 12 2.76 0.74 0.040 11. LP ( 2)Cl 11 38. BD*( 1) C 10- H 13 2.03 0.75 0.035 12. LP ( 3)Cl 11 26. BD*( 1) C 1- C 2 0.75 0.67 0.020 12. LP ( 3)Cl 11 28. BD*( 1) C 1- C 10 3.72 0.66 0.044 12. LP ( 3)Cl 11 38. BD*( 1) C 10- H 13 1.01 0.75 0.025 13. BD ( 1) C 1- C 2 33. BD*( 1) C 6- H 7 1.57 0.98 0.035 13. BD ( 1) C 1- C 2 36. BD*( 1) C 10-Cl 11 4.03 0.62 0.045 13. BD ( 1) C 1- C 2 63. RY ( 2) C 6 1.00 1.41 0.034 13. BD ( 1) C 1- C 2 75. RY ( 1) C 10 0.74 1.41 0.029 14. BD ( 1) C 1- C 6 30. BD*( 1) C 2- H 3 1.57 0.96 0.035 14. BD ( 1) C 1- C 6 38. BD*( 1) C 10- H 13 1.45 0.97 0.033 14. BD ( 1) C 1- C 6 49. RY ( 1) C 2 0.67 1.41 0.028 14. BD ( 1) C 1- C 6 76. RY ( 2) C 10 0.67 1.37 0.027 15. BD ( 1) C 1- C 10 32. BD*( 1) C 2- H 5 1.47 0.99 0.034 15. BD ( 1) C 1- C 10 34. BD*( 1) C 6- H 8 1.37 1.00 0.033 15. BD ( 1) C 1- C 10 49. RY ( 1) C 2 0.77 1.44 0.030 15. BD ( 1) C 1- C 10 62. RY ( 1) C 6 1.24 1.40 0.037 15. BD ( 1) C 1- C 10 86. RY ( 2)Cl 11 0.51 1.23 0.022 16. BD ( 1) C 1- H 14 31. BD*( 1) C 2- H 4 2.71 0.90 0.044 16. BD ( 1) C 1- H 14 35. BD*( 1) C 6- H 9 2.65 0.91 0.044 16. BD ( 1) C 1- H 14 37. BD*( 1) C 10- H 12 2.67 0.91 0.044 17. BD ( 1) C 2- H 3 27. BD*( 1) C 1- C 6 2.71 0.85 0.043 18. BD ( 1) C 2- H 4 29. BD*( 1) C 1- H 14 2.28 0.93 0.041 18. BD ( 1) C 2- H 4 40. RY ( 2) C 1 0.56 1.25 0.024 19. BD ( 1) C 2- H 5 28. BD*( 1) C 1- C 10 2.87 0.83 0.044 20. BD ( 1) C 6- H 7 26. BD*( 1) C 1- C 2 2.89 0.83 0.044 21. BD ( 1) C 6- H 8 28. BD*( 1) C 1- C 10 3.26 0.83 0.046 22. BD ( 1) C 6- H 9 29. BD*( 1) C 1- H 14 2.46 0.92 0.042 23. BD ( 1) C 10-Cl 11 26. BD*( 1) C 1- C 2 1.95 0.93 0.038 24. BD ( 1) C 10- H 12 29. BD*( 1) C 1- H 14 2.24 0.96 0.041 24. BD ( 1) C 10- H 12 39. RY ( 1) C 1 0.59 1.56 0.027 24. BD ( 1) C 10- H 12 85. RY ( 1)Cl 11 0.72 1.17 0.026 25. BD ( 1) C 10- H 13 27. BD*( 1) C 1- C 6 2.85 0.88 0.045 25. BD ( 1) C 10- H 13 40. RY ( 2) C 1 0.57 1.28 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9Cl) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.20476 2. CR ( 1) C 2 1.99999 -10.18680 3. CR ( 1) C 6 1.99999 -10.17785 4. CR ( 1) C 10 1.99999 -10.24314 5. CR ( 1)Cl 11 2.00000 -101.42271 6. CR ( 2)Cl 11 2.00000 -9.54736 7. CR ( 3)Cl 11 1.99999 -7.20522 8. CR ( 4)Cl 11 2.00000 -7.19896 9. CR ( 5)Cl 11 2.00000 -7.19809 10. LP ( 1)Cl 11 1.99661 -0.67755 75(v) 11. LP ( 2)Cl 11 1.98276 -0.29813 37(v),38(v) 12. LP ( 3)Cl 11 1.97569 -0.29770 28(v),38(v),26(r) 13. BD ( 1) C 1- C 2 1.97488 -0.51489 36(v),33(v),63(v),75(v) 14. BD ( 1) C 1- C 6 1.98454 -0.51409 30(v),38(v),49(v),76(v) 15. BD ( 1) C 1- C 10 1.98532 -0.54308 32(v),34(v),62(v),49(v) 86(v) 16. BD ( 1) C 1- H 14 1.97110 -0.46133 31(v),37(v),35(v) 17. BD ( 1) C 2- H 3 1.99083 -0.47208 27(v) 18. BD ( 1) C 2- H 4 1.99130 -0.47132 29(v),40(v) 19. BD ( 1) C 2- H 5 1.98775 -0.47010 28(v) 20. BD ( 1) C 6- H 7 1.98989 -0.46149 26(v) 21. BD ( 1) C 6- H 8 1.98934 -0.46371 28(v) 22. BD ( 1) C 6- H 9 1.99086 -0.46349 29(v) 23. BD ( 1) C 10-Cl 11 1.99213 -0.55817 26(v) 24. BD ( 1) C 10- H 12 1.98966 -0.50205 29(v),85(v),39(v) 25. BD ( 1) C 10- H 13 1.98939 -0.50247 27(v),40(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.01489 0.37064 27. BD*( 1) C 1- C 6 0.01448 0.38154 28. BD*( 1) C 1- C 10 0.02842 0.36387 29. BD*( 1) C 1- H 14 0.02015 0.45545 30. BD*( 1) C 2- H 3 0.00579 0.44799 31. BD*( 1) C 2- H 4 0.00840 0.44102 32. BD*( 1) C 2- H 5 0.00534 0.45146 33. BD*( 1) C 6- H 7 0.00714 0.46756 34. BD*( 1) C 6- H 8 0.00507 0.45430 35. BD*( 1) C 6- H 9 0.00816 0.44519 36. BD*( 1) C 10-Cl 11 0.02082 0.10846 37. BD*( 1) C 10- H 12 0.01841 0.44642 38. BD*( 1) C 10- H 13 0.01533 0.45371 39. RY ( 1) C 1 0.00335 1.06237 40. RY ( 2) C 1 0.00213 0.78138 41. RY ( 3) C 1 0.00123 0.89758 42. RY ( 4) C 1 0.00039 1.97230 43. RY ( 5) C 1 0.00037 2.00062 44. RY ( 6) C 1 0.00021 1.94903 45. RY ( 7) C 1 0.00017 2.28463 46. RY ( 8) C 1 0.00011 2.60424 47. RY ( 9) C 1 0.00007 1.70452 48. RY (10) C 1 0.00000 3.30988 49. RY ( 1) C 2 0.00236 0.89698 50. RY ( 2) C 2 0.00194 0.92533 51. RY ( 3) C 2 0.00040 1.35846 52. RY ( 4) C 2 0.00008 0.91127 53. RY ( 5) C 2 0.00002 1.78346 54. RY ( 6) C 2 0.00001 1.79148 55. RY ( 7) C 2 0.00000 2.18004 56. RY ( 8) C 2 0.00000 3.61220 57. RY ( 9) C 2 0.00000 2.04979 58. RY (10) C 2 0.00000 2.12225 59. RY ( 1) H 3 0.00087 0.65911 60. RY ( 1) H 4 0.00120 0.66436 61. RY ( 1) H 5 0.00076 0.65753 62. RY ( 1) C 6 0.00273 0.85315 63. RY ( 2) C 6 0.00222 0.89917 64. RY ( 3) C 6 0.00041 1.24664 65. RY ( 4) C 6 0.00012 1.01260 66. RY ( 5) C 6 0.00002 1.87956 67. RY ( 6) C 6 0.00001 1.88344 68. RY ( 7) C 6 0.00001 1.88022 69. RY ( 8) C 6 0.00000 2.37791 70. RY ( 9) C 6 0.00000 3.29193 71. RY (10) C 6 0.00000 2.36878 72. RY ( 1) H 7 0.00107 0.67921 73. RY ( 1) H 8 0.00075 0.66582 74. RY ( 1) H 9 0.00117 0.67428 75. RY ( 1) C 10 0.00348 0.89500 76. RY ( 2) C 10 0.00332 0.86010 77. RY ( 3) C 10 0.00215 0.89340 78. RY ( 4) C 10 0.00076 1.41109 79. RY ( 5) C 10 0.00059 2.05677 80. RY ( 6) C 10 0.00021 1.80328 81. RY ( 7) C 10 0.00003 1.98754 82. RY ( 8) C 10 0.00001 1.80527 83. RY ( 9) C 10 0.00001 1.89999 84. RY (10) C 10 0.00000 3.76620 85. RY ( 1)Cl 11 0.00198 0.66318 86. RY ( 2)Cl 11 0.00184 0.68682 87. RY ( 3)Cl 11 0.00063 0.55634 88. RY ( 4)Cl 11 0.00004 0.87718 89. RY ( 5)Cl 11 0.00002 0.84925 90. RY ( 6)Cl 11 0.00001 0.94214 91. RY ( 7)Cl 11 0.00000 0.91844 92. RY ( 8)Cl 11 0.00000 0.74680 93. RY ( 9)Cl 11 0.00000 1.49106 94. RY (10)Cl 11 0.00000 3.58442 95. RY ( 1) H 12 0.00213 0.62690 96. RY ( 1) H 13 0.00172 0.62525 97. RY ( 1) H 14 0.00243 0.65328 ------------------------------- Total Lewis 49.78202 ( 99.5640%) Valence non-Lewis 0.17241 ( 0.3448%) Rydberg non-Lewis 0.04557 ( 0.0911%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 3 END BOND S 1 2 S 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.04751392 1 1 0 21 0 1.000 1.000 2 20/21 0.04594089 20 27 0 0 0 0.086 0.036 QPNRT(20/21): D(0)=0.04751392; D(w)=0.04594089; dbmax=0.086; dbrms=0.036 Timing(sec): search=0.24; Gram matrix=0.01; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 1 0 0 0 1 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 0 0 1 1 1 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 10. C 1 0 0 0 0 0 0 0 0 0 1 1 1 0 11. Cl 0 0 0 0 0 0 0 0 0 1 3 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 75.66 2 2.82 ( C 1- C 2), C 1- C 10, ( C 10-Cl 11), Cl 11 3 1.89 C 1- C 10, ( C 1- H 14), ( C 10- H 12), H 12 4 1.70 ( C 1- C 2), C 1- C 10, ( C 10-Cl 11), C 2 5 1.54 C 1- C 6, ( C 1- H 14), ( C 6- H 9), H 9 6 1.52 C 1- C 2, ( C 1- H 14), ( C 2- H 4), H 4 7 1.30 C 1- C 6, ( C 1- H 14), ( C 6- H 9), H 14 8 1.28 C 1- C 6, ( C 1- C 10), ( C 6- H 8), C 10 9 1.23 C 1- C 2, ( C 1- H 14), ( C 2- H 4), H 14 10 1.20 C 1- C 2, ( C 1- C 10), ( C 2- H 5), C 10 11 1.18 C 1- C 2, ( C 1- C 6), ( C 2- H 3), H 3 12 1.16 ( C 1- C 6), C 1- C 10, ( C 10- H 13), C 6 13 1.14 C 1- C 10, ( C 1- H 14), ( C 10- H 12), H 14 14 1.14 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 15 1.02 C 10-Cl 11, ( C 10- H 13), (Cl 11), H 13 16 1.00 C 1- C 2, ( C 1- C 6), ( C 2- H 3), C 6 17 0.95 C 1- C 6, ( C 1- C 10), ( C 6- H 8), H 8 18 0.86 C 1- C 2, ( C 1- C 10), ( C 2- H 5), H 5 19 0.77 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 20 0.66 ( C 1- C 6), C 1- C 10, ( C 10- H 13), H 13 21 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0057 0.0000 0.0000 0.0000 1.0296 0.0000 0.0000 0.0000 c --- 0.9569 0.0000 0.0000 0.0000 0.9744 0.0000 0.0000 0.0000 i --- 0.0488 0.0000 0.0000 0.0000 0.0552 0.0000 0.0000 0.0000 2. C t 1.0057 0.0283 0.9782 0.9725 0.9795 0.0000 0.0000 0.0000 0.0000 c 0.9569 --- 0.7483 0.7470 0.7432 0.0000 0.0000 0.0000 0.0000 i 0.0488 --- 0.2299 0.2255 0.2362 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9782 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7483 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2299 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9725 0.0000 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7470 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2255 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9795 0.0000 0.0000 0.0086 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7432 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2362 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. C t 1.0296 0.0000 0.0000 0.0000 0.0000 0.0216 0.9809 0.9778 0.9717 c 0.9744 0.0000 0.0000 0.0000 0.0000 --- 0.7361 0.7476 0.7500 i 0.0552 0.0000 0.0000 0.0000 0.0000 --- 0.2449 0.2301 0.2217 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9809 0.0077 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7361 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2449 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9778 0.0000 0.0095 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7476 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2301 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9717 0.0000 0.0000 0.0154 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7500 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2217 0.0000 0.0000 --- 10. C t 1.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. Cl t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6797 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 1.0508 0.0000 0.0000 0.0000 0.9139 c 0.9987 0.0000 0.0000 0.0000 0.6797 i 0.0521 0.0000 0.0000 0.0000 0.2342 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0247 0.9651 0.9697 0.9715 0.0000 c --- 0.8238 0.7215 0.7197 0.0000 i --- 0.1413 0.2482 0.2518 0.0000 11. Cl t 0.9651 3.0179 0.0000 0.0000 0.0000 c 0.8238 --- 0.0000 0.0000 0.0000 i 0.1413 --- 0.0000 0.0000 0.0000 12. H t 0.9697 0.0000 0.0189 0.0000 0.0000 c 0.7215 0.0000 --- 0.0000 0.0000 i 0.2482 0.0000 --- 0.0000 0.0000 13. H t 0.9715 0.0000 0.0000 0.0168 0.0000 c 0.7197 0.0000 0.0000 --- 0.0000 i 0.2518 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0367 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 4.0000 3.6097 0.3903 8.0000 2. C 3.9358 3.1954 0.7405 7.9283 3. H 0.9782 0.7483 0.2299 1.9800 4. H 0.9725 0.7470 0.2255 1.9753 5. H 0.9795 0.7432 0.2362 1.9761 6. C 3.9600 3.2081 0.7519 7.9632 7. H 0.9809 0.7361 0.2449 1.9772 8. H 0.9778 0.7476 0.2301 1.9745 9. H 0.9717 0.7500 0.2217 1.9741 10. C 3.9572 3.2637 0.6935 7.9639 11. Cl 0.9651 0.8238 0.1413 7.9661 12. H 0.9697 0.7215 0.2482 1.9772 13. H 0.9715 0.7197 0.2518 1.9768 14. H 0.9139 0.6797 0.2342 1.9012 $NRTSTR STR ! Wgt=75.66%; rhoNL=0.21798; D(0)=0.04751 LONE 11 3 END BOND S 1 2 S 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.82%; rhoNL=1.95673; D(0)=0.14207 LONE 11 4 END BOND S 1 6 D 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 12 S 10 13 END END STR ! Wgt=1.89%; rhoNL=2.07268; D(0)=0.14621 LONE 11 3 12 1 END BOND S 1 2 S 1 6 D 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 13 END END STR ! Wgt=1.70%; rhoNL=2.12077; D(0)=0.14790 LONE 2 1 11 3 END BOND S 1 6 D 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 12 S 10 13 END END STR ! Wgt=1.54%; rhoNL=2.06555; D(0)=0.14596 LONE 9 1 11 3 END BOND S 1 2 D 1 6 S 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.52%; rhoNL=2.06912; D(0)=0.14609 LONE 4 1 11 3 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.30%; rhoNL=2.09320; D(0)=0.14693 LONE 11 3 14 1 END BOND S 1 2 D 1 6 S 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.28%; rhoNL=1.90846; D(0)=0.14030 LONE 10 1 11 3 END BOND S 1 2 D 1 6 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.23%; rhoNL=2.09336; D(0)=0.14694 LONE 11 3 14 1 END BOND D 1 2 S 1 6 S 1 10 S 2 3 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.20%; rhoNL=1.90376; D(0)=0.14013 LONE 10 1 11 3 END BOND D 1 2 S 1 6 S 1 14 S 2 3 S 2 4 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.18%; rhoNL=2.16114; D(0)=0.14930 LONE 3 1 11 3 END BOND D 1 2 S 1 10 S 1 14 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.16%; rhoNL=1.92709; D(0)=0.14099 LONE 6 1 11 3 END BOND S 1 2 D 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 END END STR ! Wgt=1.14%; rhoNL=2.07878; D(0)=0.14643 LONE 11 3 14 1 END BOND S 1 2 S 1 6 D 1 10 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 13 END END STR ! Wgt=1.14%; rhoNL=1.92641; D(0)=0.14096 LONE 2 1 11 3 END BOND D 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.02%; rhoNL=1.54189; D(0)=0.12612 LONE 11 2 13 1 END BOND S 1 2 S 1 6 S 1 10 S 1 14 S 2 3 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 D 10 11 S 10 12 END END STR ! Wgt=1.00%; rhoNL=1.94982; D(0)=0.14182 LONE 6 1 11 3 END BOND D 1 2 S 1 10 S 1 14 S 2 4 S 2 5 S 6 7 S 6 8 S 6 9 S 10 11 S 10 12 S 10 13 END END $END NBO analysis completed in 0.70 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 52564433 words (401.03 MB) Maximum scratch memory used by G16NBO was 23086 words (0.18 MB) Opening RunExU unformatted file "/scratch/webmo-13362/535873/Gau-20938.EUF" Read unf file /scratch/webmo-13362/535873/Gau-20938.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H9Cl isobutylchloride NAtoms= 14 NBasis= 97 NBsUse= 97 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 14 LenBuf= 4000 NRI=1 N= 14 Recovered energy= -618.054308523 dipole= -0.858428988657 -0.250417267703 0.124731069299 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C4H9Cl isobutylchloride\\0,1\C\C,1,1.538803126\H,2,1.096328333,1,111. 7562243\H,2,1.09755325,1,111.2070454,3,120.6902655,0\H,2,1.095559226,1 ,110.4420283,3,-120.0064867,0\C,1,1.533338427,2,111.2796465,3,177.4740 517,0\H,6,1.093967975,1,111.4403097,2,-179.2652247,0\H,6,1.095766033,1 ,110.5939769,2,-58.995592,0\H,6,1.097962707,1,110.8708911,2,60.3964587 1,0\C,1,1.529799171,2,108.5282255,3,-58.21336477,0\Cl,10,1.822990846,1 ,113.1349939,2,172.2627148,0\H,10,1.093470764,1,111.4388364,2,-68.2901 5841,0\H,10,1.092046693,1,111.3477246,2,53.5071316,0\H,1,1.098417561,2 ,108.2573308,3,58.14465391,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-6 18.0543085\RMSD=5.608e-09\Dipole=-0.1976786,-0.131615,0.8710727\Quadru pole=0.2828427,0.8157393,-1.0985819,-0.1401183,1.1642174,0.8590933\PG= C01 [X(C4H9Cl1)]\\@ The archive entry for this job was punched. IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 1 minutes 25.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:35:57 2020.