Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135427/Gau-1981871.inp" -scrdir="/scratch/webmo-1704971/135427/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1981872. 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 31-May-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; --------------------- C5H10 trans-2-pentene --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50239 B2 1.33566 B3 1.50502 B4 1.53838 B5 1.09612 B6 1.09572 B7 1.09681 B8 1.10066 B9 1.09768 B10 1.09308 B11 1.09218 B12 1.09547 B13 1.09869 B14 1.09872 A1 125.34455 A2 125.4447 A3 112.87202 A4 111.11897 A5 110.91901 A6 111.13457 A7 109.43105 A8 109.6121 A9 118.73475 A10 116.0356 A11 111.52933 A12 111.33681 A13 111.34749 D1 -179.54869 D2 119.2514 D3 178.17554 D4 -61.45537 D5 58.22431 D6 -119.70587 D7 -3.38926 D8 -0.3768 D9 179.83987 D10 0.28004 D11 120.93579 D12 -120.36021 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 1.502387 3 6 0 1.089478 0.000000 2.275053 4 6 0 1.092131 -0.009658 3.780041 5 6 0 1.791424 -1.246970 4.368808 6 1 0 1.805264 -1.208956 5.464183 7 1 0 1.279681 -2.167060 4.065241 8 1 0 2.830310 -1.315647 4.023870 9 1 0 1.603023 0.891871 4.151092 10 1 0 0.060324 0.044390 4.150651 11 1 0 2.072581 -0.006303 1.797256 12 1 0 -0.981341 0.002743 1.981776 13 1 0 1.019027 -0.004981 -0.402013 14 1 0 -0.526099 -0.877802 -0.399759 15 1 0 -0.517228 0.882999 -0.399959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502387 0.000000 3 C 2.522465 1.335655 0.000000 4 C 3.934660 2.525975 1.505022 0.000000 5 C 4.883710 3.602847 2.536035 1.538376 0.000000 6 H 5.880293 4.518449 3.484893 2.187055 1.096122 7 H 4.781204 3.591929 2.817285 2.184238 1.095718 8 H 5.092456 4.012413 2.796387 2.187768 1.096806 9 H 4.538357 3.221918 2.139786 1.100656 2.158133 10 H 4.151326 2.649323 2.139859 1.097678 2.170693 11 H 2.743312 2.093461 1.093079 2.211952 2.869004 12 H 2.211442 1.092178 2.091486 2.744667 3.866256 13 H 1.095470 2.159902 2.677997 4.182695 4.989977 14 H 1.098692 2.159971 3.245804 4.565421 5.314737 15 H 1.098717 2.160122 3.242974 4.567195 5.710322 6 7 8 9 10 6 H 0.000000 7 H 1.775173 0.000000 8 H 1.771046 1.769481 0.000000 9 H 2.485676 3.077170 2.528943 0.000000 10 H 2.518146 2.526784 3.088461 1.760155 0.000000 11 H 3.868357 3.231302 2.691903 2.562762 3.096807 12 H 4.621747 3.763122 4.520728 3.489330 2.406412 13 H 6.039866 4.969797 4.958531 4.677195 4.652773 14 H 6.319077 4.985905 5.570069 5.326833 4.679803 15 H 6.645179 5.698223 5.967437 5.020718 4.663140 11 12 13 14 15 11 H 0.000000 12 H 3.059505 0.000000 13 H 2.438598 3.111909 0.000000 14 H 3.512765 2.579595 1.774609 0.000000 15 H 3.510801 2.581261 1.774427 1.760823 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 -2.534295 -0.269221 0.054386 2 6 0 -1.172123 0.337116 0.238800 3 6 0 -0.065406 -0.037914 -0.408120 4 6 0 1.302020 0.561397 -0.218219 5 6 0 2.340771 -0.462272 0.271370 6 1 0 3.331573 -0.003718 0.368952 7 1 0 2.056371 -0.872234 1.246893 8 1 0 2.428882 -1.301989 -0.428699 9 1 0 1.650952 0.986823 -1.171478 10 1 0 1.242711 1.397311 0.490744 11 1 0 -0.130862 -0.854723 -1.131555 12 1 0 -1.103864 1.151096 0.963803 13 1 0 -2.517908 -1.077217 -0.685161 14 1 0 -2.919608 -0.680914 0.997343 15 1 0 -3.264046 0.480933 -0.280145 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1769487 2.0739770 2.0178288 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 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 **** 11 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 **** 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 **** 15 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 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.1755285519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 95 RedAO= T EigKep= 3.37D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Keep R1 ints in memory in canonical form, NReq=11319358. 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) = -196.540439861 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0104 ********************************************************************** 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) 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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18169 -10.17836 -10.17714 -10.17502 -10.17257 Alpha occ. eigenvalues -- -0.79650 -0.74702 -0.67442 -0.60174 -0.54169 Alpha occ. eigenvalues -- -0.44813 -0.44736 -0.40833 -0.40200 -0.39258 Alpha occ. eigenvalues -- -0.36331 -0.35377 -0.33529 -0.32534 -0.23531 Alpha virt. eigenvalues -- 0.03357 0.11361 0.11958 0.12274 0.15533 Alpha virt. eigenvalues -- 0.16874 0.17311 0.17783 0.18898 0.19048 Alpha virt. eigenvalues -- 0.19610 0.23500 0.26049 0.31754 0.43276 Alpha virt. eigenvalues -- 0.50514 0.51619 0.52924 0.53953 0.56669 Alpha virt. eigenvalues -- 0.59658 0.61136 0.63690 0.64886 0.70478 Alpha virt. eigenvalues -- 0.73658 0.76116 0.78111 0.80329 0.84072 Alpha virt. eigenvalues -- 0.87502 0.88775 0.88946 0.90078 0.91127 Alpha virt. eigenvalues -- 0.92908 0.94859 0.96264 0.97669 1.01803 Alpha virt. eigenvalues -- 1.12781 1.21287 1.28520 1.34460 1.40857 Alpha virt. eigenvalues -- 1.45542 1.54108 1.63004 1.65813 1.77607 Alpha virt. eigenvalues -- 1.80726 1.87260 1.92818 1.96167 1.97175 Alpha virt. eigenvalues -- 1.99743 2.07966 2.14749 2.22994 2.26817 Alpha virt. eigenvalues -- 2.29125 2.30127 2.33997 2.38605 2.43148 Alpha virt. eigenvalues -- 2.50418 2.60600 2.69237 2.85025 2.95246 Alpha virt. eigenvalues -- 4.11821 4.16997 4.28141 4.40096 4.48390 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18169 -10.17836 -10.17714 -10.17502 -10.17257 1 1 C 1S -0.00018 0.10385 0.98743 0.00903 0.00001 2 2S -0.00014 0.00504 0.04975 0.00035 0.00001 3 2PX -0.00002 -0.00026 0.00004 0.00002 -0.00001 4 2PY -0.00001 -0.00007 0.00005 0.00000 0.00001 5 2PZ 0.00001 0.00001 0.00003 -0.00000 -0.00000 6 3S 0.00070 0.00194 -0.01777 -0.00003 -0.00018 7 3PX 0.00036 0.00197 -0.00118 -0.00016 0.00001 8 3PY 0.00024 0.00019 -0.00054 0.00025 -0.00013 9 3PZ 0.00001 -0.00036 -0.00016 0.00022 0.00003 10 4XX 0.00001 -0.00133 -0.00911 -0.00000 0.00000 11 4YY -0.00004 -0.00114 -0.00906 -0.00007 -0.00002 12 4ZZ -0.00006 -0.00106 -0.00906 -0.00010 0.00001 13 4XY 0.00002 -0.00021 -0.00001 0.00005 -0.00001 14 4XZ -0.00001 -0.00010 0.00000 0.00001 -0.00000 15 4YZ 0.00002 -0.00007 0.00001 0.00003 0.00000 16 2 C 1S 0.00166 0.97890 -0.10199 -0.13044 -0.00024 17 2S -0.00005 0.04858 -0.00527 -0.00707 0.00003 18 2PX -0.00011 -0.00016 0.00022 -0.00033 0.00005 19 2PY -0.00002 -0.00007 0.00013 0.00014 -0.00003 20 2PZ -0.00003 -0.00003 0.00006 0.00020 0.00004 21 3S 0.00048 -0.01443 0.00557 0.00776 -0.00039 22 3PX 0.00071 -0.00016 -0.00261 0.00287 -0.00044 23 3PY -0.00020 0.00146 -0.00116 -0.00052 0.00007 24 3PZ -0.00027 0.00141 -0.00036 -0.00111 -0.00015 25 4XX -0.00007 -0.00906 0.00055 0.00092 0.00003 26 4YY -0.00005 -0.00932 0.00080 0.00102 0.00002 27 4ZZ -0.00004 -0.00929 0.00083 0.00100 0.00003 28 4XY -0.00004 -0.00005 -0.00011 0.00002 0.00001 29 4XZ -0.00005 -0.00016 -0.00001 0.00009 -0.00001 30 4YZ 0.00009 0.00013 -0.00000 -0.00010 -0.00001 31 3 C 1S 0.01926 0.12823 -0.02251 0.98405 0.00225 32 2S 0.00076 0.00580 -0.00117 0.04913 -0.00018 33 2PX -0.00014 0.00035 0.00004 0.00009 -0.00011 34 2PY -0.00013 -0.00010 0.00006 0.00007 0.00002 35 2PZ -0.00003 -0.00018 0.00004 0.00012 -0.00004 36 3S 0.00404 0.00357 -0.00012 -0.01659 0.00137 37 3PX 0.00307 -0.00284 -0.00033 0.00055 0.00038 38 3PY 0.00104 0.00005 -0.00000 -0.00149 0.00008 39 3PZ 0.00021 0.00079 0.00010 -0.00175 0.00025 40 4XX -0.00051 -0.00142 0.00020 -0.00895 -0.00008 41 4YY -0.00035 -0.00142 0.00022 -0.00927 -0.00010 42 4ZZ -0.00027 -0.00142 0.00022 -0.00922 -0.00018 43 4XY -0.00013 0.00000 -0.00004 -0.00006 0.00000 44 4XZ -0.00003 0.00001 -0.00006 -0.00020 0.00004 45 4YZ 0.00004 -0.00005 0.00009 0.00016 -0.00001 46 4 C 1S 0.99280 -0.00419 0.00074 -0.01903 -0.01124 47 2S 0.05016 -0.00035 -0.00009 -0.00094 -0.00072 48 2PX -0.00002 0.00004 0.00001 0.00020 -0.00006 49 2PY -0.00009 0.00002 0.00000 0.00007 0.00012 50 2PZ -0.00003 0.00000 -0.00001 -0.00002 -0.00005 51 3S -0.02029 0.00114 0.00067 0.00283 0.00371 52 3PX 0.00053 -0.00042 -0.00038 -0.00226 0.00169 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-0.11518 -0.09796 0.03176 0.08138 0.08967 17 2S 0.22175 0.19097 -0.06248 -0.16398 -0.18314 18 2PX 0.03940 -0.04761 -0.15926 -0.07730 0.03479 19 2PY -0.02444 -0.02767 -0.01087 -0.00169 -0.13585 20 2PZ -0.03279 -0.01362 0.03580 0.01398 -0.13070 21 3S 0.15172 0.12619 -0.05976 -0.13928 -0.17327 22 3PX 0.00797 -0.01705 -0.04157 -0.00811 0.01203 23 3PY 0.00427 0.00619 -0.00717 -0.00963 -0.04852 24 3PZ 0.00170 0.00947 0.00606 -0.00793 -0.04689 25 4XX 0.00422 0.00248 0.00419 0.00729 0.00651 26 4YY -0.00544 -0.00320 0.00253 0.00221 -0.00040 27 4ZZ -0.00562 -0.00504 -0.00073 0.00160 0.00250 28 4XY 0.00067 0.00423 0.00739 0.00421 -0.00423 29 4XZ -0.00443 -0.00020 0.00677 0.00321 -0.00322 30 4YZ 0.00676 0.00585 -0.00260 -0.00628 -0.00743 31 3 C 1S -0.12912 -0.00945 0.10967 0.02188 -0.09336 32 2S 0.24823 0.01824 -0.21723 -0.04261 0.18972 33 2PX -0.01356 -0.11065 0.02740 0.16425 0.02979 34 2PY 0.02834 -0.00534 -0.02459 0.02433 -0.14439 35 2PZ 0.03358 0.01818 -0.01893 -0.04478 -0.13035 36 3S 0.16206 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-0.00095 0.00352 -0.00298 0.00047 57 4ZZ -0.00253 0.00024 0.00118 0.00467 -0.00421 58 4XY 0.00163 0.00400 -0.00926 0.00608 0.00523 59 4XZ 0.00040 -0.00078 0.00190 -0.00452 0.00512 60 4YZ 0.00033 0.00126 -0.00339 0.00383 -0.00210 61 5 C 1S -0.06566 0.10807 -0.11243 0.09994 -0.01054 62 2S 0.12425 -0.20549 0.21732 -0.19797 0.02185 63 2PX -0.03140 0.02570 0.02340 -0.07535 -0.00189 64 2PY 0.02264 -0.02580 -0.00726 0.08550 -0.06546 65 2PZ -0.01265 0.01381 0.00563 -0.04206 -0.01101 66 3S 0.09574 -0.17703 0.20775 -0.20641 0.01991 67 3PX -0.00141 0.00334 0.00674 -0.02664 -0.00376 68 3PY 0.00377 -0.00284 -0.00614 0.02833 -0.02569 69 3PZ -0.00312 0.00193 0.00521 -0.01225 -0.00160 70 4XX 0.00190 -0.00099 -0.00182 0.00277 -0.00041 71 4YY 0.00102 -0.00073 -0.00065 0.00321 -0.00251 72 4ZZ -0.00068 0.00058 0.00064 -0.00326 0.00232 73 4XY -0.00290 0.00209 0.00313 -0.00940 0.00263 74 4XZ 0.00157 -0.00120 -0.00165 0.00478 0.00007 75 4YZ -0.00130 0.00100 0.00131 -0.00469 0.00238 76 6 H 1S 0.03205 -0.06283 0.08464 -0.09213 -0.00549 77 2S 0.00380 -0.01307 0.02657 -0.03623 -0.00238 78 7 H 1S 0.03532 -0.06172 0.07696 -0.09830 0.01622 79 2S 0.00746 -0.01203 0.01949 -0.04056 0.00572 80 8 H 1S 0.03522 -0.06282 0.07819 -0.09608 0.03878 81 2S 0.00640 -0.01349 0.02248 -0.03771 0.02578 82 9 H 1S 0.05582 -0.06193 -0.00379 0.11542 -0.04131 83 2S 0.00766 -0.01252 -0.00144 0.04388 -0.02096 84 10 H 1S 0.05818 -0.05792 -0.00750 0.10272 -0.09874 85 2S 0.00966 -0.01018 -0.00017 0.03681 -0.05782 86 11 H 1S 0.06306 0.00514 -0.06447 -0.01543 0.17581 87 2S 0.00779 0.00103 -0.00808 -0.00437 0.09818 88 12 H 1S 0.05649 0.05064 -0.01939 -0.06119 -0.16959 89 2S 0.00791 0.00488 -0.00328 -0.01674 -0.09368 90 13 H 1S 0.03647 0.06690 0.08561 0.05987 0.07900 91 2S 0.00722 0.01335 0.02312 0.02440 0.04750 92 14 H 1S 0.03355 0.06657 0.09360 0.06540 0.02724 93 2S 0.00432 0.01340 0.02751 0.02538 0.01327 94 15 H 1S 0.03355 0.06665 0.09340 0.06586 0.02699 95 2S 0.00428 0.01350 0.02732 0.02552 0.01320 11 12 13 14 15 O O O O O Eigenvalues -- -0.44813 -0.44736 -0.40833 -0.40200 -0.39258 1 1 C 1S -0.01220 -0.00123 0.00108 0.00009 0.00416 2 2S 0.02264 0.00396 -0.00023 0.00168 -0.00842 3 2PX -0.14379 -0.11398 0.23545 0.07453 -0.13578 4 2PY -0.09632 0.10764 -0.11529 0.29794 0.11108 5 2PZ -0.02326 0.14250 0.21373 -0.19124 0.22010 6 3S 0.04197 -0.00753 0.00142 0.00321 -0.02890 7 3PX -0.05866 -0.05900 0.11047 0.03663 -0.06529 8 3PY -0.03907 0.05459 -0.05279 0.14006 0.05624 9 3PZ -0.00943 0.07163 0.09676 -0.08883 0.10660 10 4XX -0.00526 -0.00279 0.00099 0.00850 0.00124 11 4YY 0.00231 0.00075 -0.00897 0.00382 -0.00374 12 4ZZ 0.00541 0.00237 0.00444 -0.01548 0.00317 13 4XY -0.00547 -0.00102 0.01352 -0.00560 -0.00237 14 4XZ -0.00227 0.00259 -0.00417 0.00952 -0.00292 15 4YZ -0.00026 -0.00814 0.00058 0.00096 -0.01403 16 2 C 1S 0.03292 0.01180 -0.01340 -0.00525 0.02119 17 2S -0.07216 -0.02874 0.03264 0.01448 -0.04645 18 2PX 0.16715 -0.05831 -0.17026 -0.19830 -0.00158 19 2PY 0.00172 0.16333 -0.13780 0.01936 0.03924 20 2PZ 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-0.00240 0.00311 0.00251 -0.01164 41 4YY -0.00338 0.00117 0.00036 0.00298 0.00600 42 4ZZ -0.00166 0.00101 0.00406 0.00049 0.00366 43 4XY 0.00051 -0.00060 0.00314 -0.00059 0.00230 44 4XZ 0.00548 0.00266 0.00224 0.00684 0.00108 45 4YZ -0.00031 0.00205 0.00112 0.00338 0.00884 46 4 C 1S 0.00537 0.00634 -0.01772 -0.00988 0.02037 47 2S -0.01194 -0.00922 0.03937 0.02243 -0.04190 48 2PX -0.15493 -0.15092 0.08667 0.03734 -0.00871 49 2PY 0.00324 -0.18804 -0.08002 -0.03721 0.09426 50 2PZ 0.25998 -0.06010 0.11012 0.09937 0.01506 51 3S -0.00183 -0.03119 0.04781 0.02713 -0.07824 52 3PX -0.07546 -0.06142 0.04379 0.02132 0.01819 53 3PY 0.00688 -0.07746 -0.03880 -0.02087 0.04294 54 3PZ 0.11869 -0.02785 0.03884 0.03506 0.00927 55 4XX 0.00295 0.00303 -0.00802 -0.00630 0.00416 56 4YY 0.00302 0.00012 0.00467 0.00341 -0.00336 57 4ZZ -0.00638 -0.00683 -0.00045 0.00072 0.00331 58 4XY 0.00037 0.00394 -0.00087 -0.00042 0.00432 59 4XZ 0.00455 0.00198 0.00362 0.00626 0.00530 60 4YZ 0.00762 -0.00299 -0.00002 0.00114 0.00377 61 5 C 1S -0.00353 -0.00015 0.00312 0.00042 0.00246 62 2S 0.00670 -0.00067 -0.00499 -0.00051 -0.00425 63 2PX -0.08019 -0.11762 -0.18037 -0.13488 0.21912 64 2PY -0.02083 -0.14971 0.07736 0.05711 0.16544 65 2PZ 0.21346 -0.04699 0.06826 0.13623 0.14710 66 3S 0.01485 0.00586 -0.01537 -0.00241 -0.01705 67 3PX -0.03427 -0.05499 -0.08744 -0.06645 0.09860 68 3PY -0.00783 -0.06505 0.03197 0.02416 0.07635 69 3PZ 0.09259 -0.02139 0.03892 0.07291 0.07345 70 4XX 0.00084 -0.00369 -0.00189 -0.00156 0.01237 71 4YY -0.00382 -0.00199 -0.00166 -0.00291 -0.00506 72 4ZZ 0.00328 0.00542 0.00068 0.00249 -0.00539 73 4XY -0.00058 -0.00363 -0.00615 -0.00311 0.01104 74 4XZ -0.00656 0.00017 -0.00041 -0.00187 0.00076 75 4YZ -0.00458 0.00358 -0.00688 -0.00813 -0.00545 76 6 H 1S -0.03265 -0.10020 -0.08116 -0.05512 0.18063 77 2S -0.02531 -0.07435 -0.06251 -0.04383 0.15688 78 7 H 1S 0.12942 0.02523 0.04593 0.08391 0.00560 79 2S 0.09384 0.01732 0.03599 0.06105 0.00430 80 8 H 1S -0.07137 0.07869 -0.07537 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17 2S -1.18746 0.25464 0.29418 -0.87429 0.63167 18 2PX -0.16214 -0.02375 -0.18918 -0.01201 -0.00195 19 2PY 0.08831 -0.17414 -0.17026 0.06126 -0.12212 20 2PZ 0.17833 -0.14089 -0.10116 0.10000 -0.00300 21 3S 5.67601 -0.79589 -0.76212 4.39807 -3.16313 22 3PX 2.26311 -0.83172 3.06202 -0.04662 0.13485 23 3PY -0.91747 1.11971 2.65601 -1.09635 0.59011 24 3PZ -1.65218 1.14596 1.64643 -0.87524 0.35449 25 4XX -0.03049 0.06089 0.10568 -0.13299 -0.08159 26 4YY -0.04908 0.00323 -0.09331 -0.06816 -0.02974 27 4ZZ -0.02727 -0.03951 -0.02477 0.14902 0.14721 28 4XY -0.11401 0.01481 0.02610 0.14530 0.24262 29 4XZ -0.05769 0.06366 -0.08378 -0.17897 -0.18806 30 4YZ -0.01770 -0.09305 -0.02541 -0.13400 -0.00740 31 3 C 1S 0.01227 -0.03870 0.03262 0.03246 -0.04315 32 2S 0.78774 -0.83632 0.75014 0.77364 -0.75639 33 2PX -0.34502 0.14259 0.17196 0.09215 -0.08306 34 2PY 0.20645 0.15079 0.17685 0.04283 -0.07641 35 2PZ 0.16143 0.01275 0.17221 0.15647 -0.06180 36 3S -4.20364 3.52125 -2.70212 -3.25297 3.29668 37 3PX 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1.63004 1.65813 1.77607 1 1 C 1S 0.01674 0.04085 0.01625 0.01273 0.01446 2 2S 0.20941 0.51775 0.29008 0.30498 -0.08836 3 2PX 0.01545 0.01870 0.03640 0.03706 -0.11586 4 2PY -0.02384 0.05705 0.00842 0.05115 0.01653 5 2PZ 0.03957 -0.02231 0.02533 -0.00961 0.06227 6 3S -0.76572 -1.83252 -0.94138 -0.88867 -0.04863 7 3PX -0.16055 -0.44196 -0.19805 -0.21351 0.22632 8 3PY -0.18342 -0.31870 -0.23617 -0.11450 -0.32923 9 3PZ 0.07660 -0.13435 0.00808 -0.04516 -0.45426 10 4XX -0.06316 0.11337 -0.04140 0.06997 0.43882 11 4YY 0.29895 -0.21263 0.15146 -0.18003 -0.18914 12 4ZZ -0.21537 0.13851 -0.09744 0.11891 -0.25667 13 4XY 0.08236 -0.11337 0.05499 -0.14094 -0.13244 14 4XZ -0.21268 0.08089 -0.18832 0.08090 -0.48392 15 4YZ -0.06638 0.09241 -0.03140 0.05632 0.10385 16 2 C 1S -0.00677 -0.01255 -0.01054 -0.01803 -0.00374 17 2S -0.08519 -0.16277 0.00007 0.03289 -0.11499 18 2PX 0.04024 0.06708 0.13183 0.17141 0.07012 19 2PY -0.01294 0.04334 -0.05564 0.05549 -0.03894 20 2PZ 0.04137 0.04830 0.10594 -0.06011 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41 4YY -0.31610 0.04036 0.18195 -0.26330 0.37250 42 4ZZ 0.25820 -0.01951 -0.30242 0.21998 -0.12011 43 4XY -0.10879 -0.00491 -0.14129 0.15257 0.02128 44 4XZ 0.20000 -0.07836 0.13406 0.11270 -0.12522 45 4YZ 0.08276 0.05286 0.08483 0.12408 0.10548 46 4 C 1S -0.03812 -0.14373 -0.03523 0.00558 0.00917 47 2S -0.42275 -1.79336 -0.55150 -0.02073 0.22360 48 2PX 0.04109 0.04911 0.08149 0.12939 -0.14398 49 2PY 0.05308 0.10554 -0.01415 -0.06053 -0.03610 50 2PZ 0.00408 -0.00157 -0.01123 -0.07484 -0.07063 51 3S 1.57524 6.46400 1.78310 -0.07373 -0.49548 52 3PX -0.13301 0.28775 -0.36981 -0.79868 0.25191 53 3PY -0.06407 -1.18785 -0.19525 0.58738 0.25076 54 3PZ -0.05975 0.14205 0.21821 0.84172 0.59745 55 4XX -0.13064 -0.10039 0.24000 0.31261 0.01684 56 4YY 0.34771 0.00899 -0.30061 -0.14611 0.00370 57 4ZZ -0.25635 -0.05408 0.02326 -0.16723 -0.02548 58 4XY 0.10204 0.02819 -0.10118 -0.06010 -0.25595 59 4XZ -0.20298 0.08701 -0.01028 -0.43094 -0.07093 60 4YZ -0.09425 -0.03299 0.09755 0.07118 -0.01315 61 5 C 1S 0.01473 0.09859 0.03150 -0.00631 0.00668 62 2S 0.21656 1.05004 0.42665 0.04116 -0.16322 63 2PX 0.02227 0.10781 -0.10418 -0.12144 0.07387 64 2PY 0.04641 0.00133 -0.06864 0.00486 -0.02623 65 2PZ 0.02496 0.01178 -0.00135 0.04947 0.04683 66 3S -0.77010 -4.46284 -1.30254 0.36976 0.18342 67 3PX 0.18591 0.72056 0.44447 0.20345 -0.16670 68 3PY -0.05533 -0.92637 -0.01713 0.21684 -0.11586 69 3PZ 0.11528 0.44968 0.04009 -0.35536 -0.23679 70 4XX 0.08844 0.11252 -0.26553 -0.30391 0.09523 71 4YY -0.26025 -0.09802 0.40655 0.19674 -0.20938 72 4ZZ 0.19555 0.07862 -0.12639 0.11622 0.12073 73 4XY 0.00287 -0.02114 0.10284 0.22018 -0.13604 74 4XZ 0.16269 -0.08074 -0.02133 0.31672 0.19354 75 4YZ 0.07332 0.07834 -0.14803 -0.17058 0.02671 76 6 H 1S -0.03479 0.33944 0.16987 -0.03616 0.05443 77 2S 0.06509 0.44835 -0.03472 -0.13050 0.02709 78 7 H 1S 0.04311 0.33246 0.08464 -0.06930 0.03049 79 2S 0.07566 0.23329 0.21857 0.19985 0.02542 80 8 H 1S 0.13294 0.31382 0.09139 0.01782 0.02043 81 2S 0.08393 0.29925 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0.00000 0.00093 86 11 H 1S 0.00002 0.00000 0.00002 0.00002 0.00002 87 2S 0.00045 0.00019 0.00003 0.00006 0.00013 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00003 0.00003 0.00000 -0.00001 0.00001 90 13 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 15 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 95 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 61 62 63 64 65 61 5 C 1S 2.05077 62 2S -0.01176 0.30062 63 2PX 0.00000 0.00000 0.39318 64 2PY 0.00000 0.00000 0.00000 0.39138 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39972 66 3S -0.03328 0.23072 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10397 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00000 0.10368 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10842 70 4XX -0.00139 -0.00144 0.00000 0.00000 0.00000 71 4YY -0.00139 -0.00159 0.00000 0.00000 0.00000 72 4ZZ -0.00146 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0.00000 0.00000 0.00000 -0.00000 -0.00000 93 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 94 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 95 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 67 68 69 70 66 3S 0.29943 67 3PX 0.00000 0.08570 68 3PY 0.00000 -0.00000 0.08673 69 3PZ 0.00000 0.00000 -0.00000 0.09167 70 4XX -0.00120 0.00000 0.00000 0.00000 0.00150 71 4YY -0.00077 0.00000 0.00000 0.00000 -0.00010 72 4ZZ 0.00057 0.00000 0.00000 0.00000 -0.00023 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 76 6 H 1S 0.03200 0.05175 0.01100 0.00047 0.00490 77 2S 0.00398 0.05259 0.01036 0.00049 0.00504 78 7 H 1S 0.03625 0.00462 0.00845 0.05132 -0.00093 79 2S 0.00941 0.00429 0.00888 0.05003 -0.00210 80 8 H 1S 0.03581 0.00029 0.03603 0.02690 -0.00089 81 2S 0.01367 0.00025 0.03628 0.02670 -0.00234 82 9 H 1S -0.00309 -0.00049 -0.00239 -0.00167 -0.00001 83 2S -0.01177 -0.00132 -0.00765 -0.00680 -0.00030 84 10 H 1S -0.00249 -0.00085 -0.00325 0.00000 -0.00001 85 2S -0.00752 -0.00237 -0.01020 -0.00020 -0.00019 86 11 H 1S -0.00025 0.00002 -0.00001 -0.00023 -0.00000 87 2S -0.00124 0.00094 0.00006 -0.00043 -0.00006 88 12 H 1S 0.00000 0.00001 0.00001 -0.00000 -0.00000 89 2S -0.00003 0.00021 0.00006 0.00000 -0.00000 90 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 91 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 92 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 93 2S 0.00001 0.00001 -0.00000 -0.00000 -0.00000 94 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 95 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00073 72 4ZZ 0.00005 0.00118 73 4XY -0.00000 0.00000 0.00090 74 4XZ 0.00000 0.00000 -0.00000 0.00035 75 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00143 76 6 H 1S -0.00076 -0.00086 0.00232 0.00010 0.00003 77 2S -0.00147 -0.00237 0.00047 0.00003 0.00001 78 7 H 1S -0.00064 0.00448 0.00018 0.00078 0.00189 79 2S -0.00113 0.00435 0.00003 0.00015 0.00044 80 8 H 1S 0.00215 0.00043 0.00006 0.00006 0.00394 81 2S 0.00278 0.00036 0.00002 0.00001 0.00085 82 9 H 1S 0.00001 0.00004 -0.00000 0.00001 0.00007 83 2S 0.00003 0.00060 -0.00005 0.00001 0.00030 84 10 H 1S 0.00007 -0.00000 0.00004 0.00000 0.00001 85 2S 0.00065 -0.00011 0.00009 0.00002 0.00005 86 11 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 87 2S 0.00003 -0.00000 0.00000 -0.00001 0.00000 88 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 90 13 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 91 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 92 14 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 95 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21205 77 2S 0.11016 0.14823 78 7 H 1S -0.00043 -0.00650 0.21119 79 2S -0.00621 -0.01651 0.10733 0.14412 80 8 H 1S -0.00042 -0.00643 -0.00043 -0.00649 0.21169 81 2S -0.00648 -0.01776 -0.00654 -0.01824 0.10954 82 9 H 1S -0.00001 -0.00048 0.00000 0.00043 -0.00001 83 2S -0.00050 -0.00153 0.00037 0.00470 -0.00055 84 10 H 1S -0.00001 -0.00037 -0.00001 -0.00062 0.00000 85 2S -0.00044 -0.00177 -0.00055 -0.00313 0.00035 86 11 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00000 87 2S -0.00000 -0.00009 -0.00001 -0.00010 0.00025 88 12 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 89 2S -0.00000 -0.00001 0.00000 0.00006 0.00000 90 13 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 91 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 92 14 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 93 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 81 82 83 84 85 81 2S 0.14650 82 9 H 1S -0.00054 0.21467 83 2S -0.00282 0.11572 0.16395 84 10 H 1S 0.00040 -0.00047 -0.00743 0.21516 85 2S 0.00423 -0.00716 -0.02141 0.11331 0.15722 86 11 H 1S 0.00031 -0.00000 -0.00033 0.00000 0.00040 87 2S 0.00325 -0.00029 -0.00100 0.00036 0.00467 88 12 H 1S 0.00000 0.00000 0.00002 -0.00000 0.00073 89 2S 0.00002 0.00000 0.00016 0.00061 0.00645 90 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 2S -0.00000 -0.00000 0.00000 0.00000 0.00002 92 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 95 2S 0.00000 0.00000 0.00002 -0.00000 -0.00000 86 87 88 89 90 86 11 H 1S 0.21683 87 2S 0.11822 0.17343 88 12 H 1S 0.00000 0.00051 0.21679 89 2S 0.00051 0.00620 0.11709 0.16880 90 13 H 1S -0.00000 0.00058 0.00000 0.00030 0.21175 91 2S 0.00070 0.00608 0.00038 0.00406 0.10623 92 14 H 1S 0.00000 0.00000 -0.00000 -0.00017 -0.00041 93 2S 0.00002 0.00014 -0.00023 -0.00026 -0.00618 94 15 H 1S 0.00000 0.00000 -0.00000 -0.00016 -0.00041 95 2S 0.00002 0.00016 -0.00023 -0.00017 -0.00619 91 92 93 94 95 91 2S 0.13852 92 14 H 1S -0.00591 0.21147 93 2S -0.01613 0.10944 0.14754 94 15 H 1S -0.00592 -0.00042 -0.00715 0.21148 95 2S -0.01621 -0.00716 -0.02255 0.10947 0.14769 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67779 3 2PX 0.70499 4 2PY 0.71212 5 2PZ 0.71588 6 3S 0.63859 7 3PX 0.31733 8 3PY 0.34283 9 3PZ 0.35555 10 4XX -0.00066 11 4YY 0.00105 12 4ZZ 0.00386 13 4XY 0.00933 14 4XZ 0.00581 15 4YZ 0.00939 16 2 C 1S 1.99184 17 2S 0.70820 18 2PX 0.73946 19 2PY 0.65686 20 2PZ 0.65205 21 3S 0.51157 22 3PX 0.19394 23 3PY 0.30564 24 3PZ 0.32504 25 4XX 0.00158 26 4YY -0.00702 27 4ZZ -0.00958 28 4XY 0.00820 29 4XZ 0.00756 30 4YZ 0.00731 31 3 C 1S 1.99190 32 2S 0.70914 33 2PX 0.74348 34 2PY 0.65542 35 2PZ 0.65062 36 3S 0.50658 37 3PX 0.19506 38 3PY 0.29608 39 3PZ 0.32521 40 4XX 0.00143 41 4YY -0.00706 42 4ZZ -0.00980 43 4XY 0.00797 44 4XZ 0.00753 45 4YZ 0.00738 46 4 C 1S 1.99207 47 2S 0.68043 48 2PX 0.69549 49 2PY 0.69982 50 2PZ 0.71443 51 3S 0.60151 52 3PX 0.27154 53 3PY 0.28831 54 3PZ 0.32454 55 4XX -0.00259 56 4YY -0.00081 57 4ZZ 0.00397 58 4XY 0.00860 59 4XZ 0.00627 60 4YZ 0.01138 61 5 C 1S 1.99186 62 2S 0.67770 63 2PX 0.70248 64 2PY 0.70137 65 2PZ 0.71256 66 3S 0.63582 67 3PX 0.31840 68 3PY 0.31796 69 3PZ 0.35317 70 4XX 0.00324 71 4YY -0.00079 72 4ZZ 0.00439 73 4XY 0.00723 74 4XZ 0.00284 75 4YZ 0.01050 76 6 H 1S 0.52704 77 2S 0.33129 78 7 H 1S 0.52612 79 2S 0.32477 80 8 H 1S 0.52678 81 2S 0.33079 82 9 H 1S 0.52885 83 2S 0.33105 84 10 H 1S 0.53101 85 2S 0.33203 86 11 H 1S 0.53271 87 2S 0.35596 88 12 H 1S 0.53275 89 2S 0.35173 90 13 H 1S 0.52625 91 2S 0.32331 92 14 H 1S 0.52408 93 2S 0.32330 94 15 H 1S 0.52406 95 2S 0.32319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100608 0.368983 -0.025907 0.005644 -0.000139 0.000002 2 C 0.368983 4.822186 0.712652 -0.024290 -0.001568 -0.000020 3 C -0.025907 0.712652 4.821916 0.389187 -0.047475 0.004277 4 C 0.005644 -0.024290 0.389187 4.993046 0.360330 -0.026791 5 C -0.000139 -0.001568 -0.047475 0.360330 5.090488 0.366204 6 H 0.000002 -0.000020 0.004277 -0.026791 0.366204 0.580613 7 H -0.000048 0.001304 0.000037 -0.034969 0.374815 -0.029644 8 H 0.000004 0.000157 -0.003743 -0.036192 0.377966 -0.031096 9 H -0.000204 -0.000174 -0.034630 0.368816 -0.045160 -0.002517 10 H 0.000118 -0.006366 -0.041313 0.372518 -0.035767 -0.002589 11 H -0.012355 -0.046761 0.358926 -0.058954 -0.001237 -0.000096 12 H -0.059037 0.363475 -0.045627 -0.013149 0.000261 -0.000012 13 H 0.373198 -0.035573 -0.005637 0.000059 -0.000001 0.000000 14 H 0.367638 -0.030733 -0.000903 -0.000115 0.000017 -0.000000 15 H 0.367186 -0.030636 -0.000829 -0.000189 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000048 0.000004 -0.000204 0.000118 -0.012355 -0.059037 2 C 0.001304 0.000157 -0.000174 -0.006366 -0.046761 0.363475 3 C 0.000037 -0.003743 -0.034630 -0.041313 0.358926 -0.045627 4 C -0.034969 -0.036192 0.368816 0.372518 -0.058954 -0.013149 5 C 0.374815 0.377966 -0.045160 -0.035767 -0.001237 0.000261 6 H -0.029644 -0.031096 -0.002517 -0.002589 -0.000096 -0.000012 7 H 0.569953 -0.031708 0.005511 -0.004313 -0.000110 0.000064 8 H -0.031708 0.577269 -0.003917 0.004988 0.003818 0.000020 9 H 0.005511 -0.003917 0.610051 -0.036465 -0.001623 0.000187 10 H -0.004313 0.004988 -0.036465 0.599001 0.005420 0.007793 11 H -0.000110 0.003818 -0.001623 0.005420 0.626711 0.007224 12 H 0.000064 0.000020 0.000187 0.007793 0.007224 0.619773 13 H 0.000001 -0.000000 0.000000 0.000018 0.007367 0.004742 14 H -0.000005 -0.000000 -0.000004 0.000002 0.000161 -0.000669 15 H 0.000001 0.000000 0.000021 -0.000003 0.000178 -0.000565 13 14 15 1 C 0.373198 0.367638 0.367186 2 C -0.035573 -0.030733 -0.030636 3 C -0.005637 -0.000903 -0.000829 4 C 0.000059 -0.000115 -0.000189 5 C -0.000001 0.000017 -0.000004 6 H 0.000000 -0.000000 0.000000 7 H 0.000001 -0.000005 0.000001 8 H -0.000000 -0.000000 0.000000 9 H 0.000000 -0.000004 0.000021 10 H 0.000018 0.000002 -0.000003 11 H 0.007367 0.000161 0.000178 12 H 0.004742 -0.000669 -0.000565 13 H 0.562743 -0.028624 -0.028736 14 H -0.028624 0.577899 -0.037284 15 H -0.028736 -0.037284 0.578111 Mulliken charges: 1 1 C -0.485692 2 C -0.092636 3 C -0.080932 4 C -0.294952 5 C -0.438730 6 H 0.141670 7 H 0.149111 8 H 0.142434 9 H 0.140108 10 H 0.136957 11 H 0.111331 12 H 0.115520 13 H 0.150442 14 H 0.152620 15 H 0.152749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029881 2 C 0.022884 3 C 0.030399 4 C -0.017886 5 C -0.005516 Electronic spatial extent (au): = 662.1912 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0357 Y= 0.0144 Z= 0.0172 Tot= 0.0422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9101 YY= -33.1393 ZZ= -32.9906 XY= 0.3065 XZ= -0.6301 YZ= 1.1142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7699 YY= -0.4593 ZZ= -0.3106 XY= 0.3065 XZ= -0.6301 YZ= 1.1142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5038 YYY= 0.0211 ZZZ= 0.3734 XYY= -0.2878 XXY= 1.3853 XXZ= 0.2569 XZZ= 0.0589 YZZ= -0.5877 YYZ= 0.0479 XYZ= -0.3374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -731.6722 YYYY= -99.6687 ZZZZ= -76.9721 XXXY= 1.3715 XXXZ= -2.0261 YYYX= 0.2424 YYYZ= 2.9041 ZZZX= -2.0679 ZZZY= 0.3562 XXYY= -138.7777 XXZZ= -134.6892 YYZZ= -27.5595 XXYZ= 0.3227 YYXZ= -0.5538 ZZXY= 1.1077 N-N= 1.681755285519D+02 E-N=-7.900809199738D+02 KE= 1.945121986186D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.181688 15.884909 2 O -10.178362 15.878732 3 O -10.177145 15.882629 4 O -10.175022 15.882915 5 O -10.172573 15.882579 6 O -0.796499 1.429680 7 O -0.747018 1.377801 8 O -0.674420 1.426618 9 O -0.601743 1.404210 10 O -0.541686 1.137565 11 O -0.448128 0.995294 12 O -0.447364 1.034609 13 O -0.408329 1.067390 14 O -0.401999 1.043614 15 O -0.392580 1.050734 16 O -0.363310 1.185169 17 O -0.353774 1.140554 18 O -0.335289 1.128742 19 O -0.325337 1.270783 20 O -0.235308 1.151574 21 V 0.033569 1.328945 22 V 0.113606 0.938218 23 V 0.119578 0.875039 24 V 0.122736 0.965809 25 V 0.155329 1.086488 26 V 0.168739 0.947349 27 V 0.173112 0.909977 28 V 0.177835 0.940719 29 V 0.188983 1.028101 30 V 0.190484 1.049668 31 V 0.196103 1.054195 32 V 0.234995 1.521048 33 V 0.260491 1.696131 34 V 0.317544 1.258241 35 V 0.432762 1.440420 36 V 0.505136 1.642121 37 V 0.516195 1.792235 38 V 0.529243 1.768437 39 V 0.539526 1.778305 40 V 0.566694 1.721330 41 V 0.596581 1.956034 42 V 0.611364 2.224388 43 V 0.636900 2.389137 44 V 0.648864 2.130851 45 V 0.704780 2.393481 46 V 0.736585 2.060130 47 V 0.761165 2.172420 48 V 0.781107 2.491176 49 V 0.803293 2.530289 50 V 0.840722 2.557008 51 V 0.875020 2.553958 52 V 0.887752 2.544820 53 V 0.889458 2.534320 54 V 0.900780 2.553018 55 V 0.911272 2.578874 56 V 0.929080 2.518933 57 V 0.948591 2.668040 58 V 0.962642 2.718762 59 V 0.976689 2.749970 60 V 1.018027 2.097739 61 V 1.127814 2.312718 62 V 1.212872 2.196530 63 V 1.285202 2.320065 64 V 1.344603 2.384603 65 V 1.408567 2.483624 66 V 1.455418 2.588032 67 V 1.541078 2.513551 68 V 1.630043 2.802573 69 V 1.658135 2.835963 70 V 1.776073 3.005305 71 V 1.807263 3.011799 72 V 1.872597 3.213572 73 V 1.928180 3.258202 74 V 1.961673 3.279986 75 V 1.971752 3.189601 76 V 1.997428 3.243090 77 V 2.079664 3.392049 78 V 2.147494 3.428508 79 V 2.229936 3.628373 80 V 2.268171 3.678400 81 V 2.291252 3.635820 82 V 2.301274 3.714327 83 V 2.339971 3.697084 84 V 2.386053 3.731366 85 V 2.431478 3.821045 86 V 2.504178 3.835128 87 V 2.606000 4.170458 88 V 2.692372 4.305592 89 V 2.850253 4.868617 90 V 2.952455 4.621625 91 V 4.118210 10.169259 92 V 4.169975 10.212804 93 V 4.281411 10.251270 94 V 4.400958 10.227249 95 V 4.483903 10.193771 Total kinetic energy from orbitals= 1.945121986186D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C5H10 trans-2-pentene Storage needed: 27860 in NPA, 36625 in NBO ( 104856325 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.04705 2 C 1 S Val( 2S) 1.10391 -0.24959 3 C 1 S Ryd( 3S) 0.00029 1.29052 4 C 1 S Ryd( 4S) 0.00001 4.18795 5 C 1 px Val( 2p) 1.12751 -0.06777 6 C 1 px Ryd( 3p) 0.00111 0.55806 7 C 1 py Val( 2p) 1.21830 -0.07595 8 C 1 py Ryd( 3p) 0.00117 0.62997 9 C 1 pz Val( 2p) 1.24038 -0.07781 10 C 1 pz Ryd( 3p) 0.00125 0.64512 11 C 1 dxy Ryd( 3d) 0.00085 2.16413 12 C 1 dxz Ryd( 3d) 0.00052 1.95334 13 C 1 dyz Ryd( 3d) 0.00092 2.17227 14 C 1 dx2y2 Ryd( 3d) 0.00046 2.00452 15 C 1 dz2 Ryd( 3d) 0.00057 2.02578 16 C 2 S Cor( 1S) 1.99903 -10.03348 17 C 2 S Val( 2S) 0.96777 -0.16612 18 C 2 S Ryd( 3S) 0.00103 1.08480 19 C 2 S Ryd( 4S) 0.00003 4.09391 20 C 2 px Val( 2p) 1.05225 -0.02334 21 C 2 px Ryd( 3p) 0.00320 0.72000 22 C 2 py Val( 2p) 1.09693 -0.05796 23 C 2 py Ryd( 3p) 0.00296 0.83651 24 C 2 pz Val( 2p) 1.08780 -0.06169 25 C 2 pz Ryd( 3p) 0.00291 0.76131 26 C 2 dxy Ryd( 3d) 0.00066 2.17704 27 C 2 dxz Ryd( 3d) 0.00057 2.19402 28 C 2 dyz Ryd( 3d) 0.00075 2.15501 29 C 2 dx2y2 Ryd( 3d) 0.00056 2.25533 30 C 2 dz2 Ryd( 3d) 0.00042 1.98239 31 C 3 S Cor( 1S) 1.99902 -10.02883 32 C 3 S Val( 2S) 0.96587 -0.16261 33 C 3 S Ryd( 3S) 0.00148 1.03846 34 C 3 S Ryd( 4S) 0.00005 4.19386 35 C 3 px Val( 2p) 1.05456 -0.02269 36 C 3 px Ryd( 3p) 0.00369 0.75560 37 C 3 py Val( 2p) 1.09899 -0.05690 38 C 3 py Ryd( 3p) 0.00332 0.86842 39 C 3 pz Val( 2p) 1.08934 -0.06213 40 C 3 pz Ryd( 3p) 0.00296 0.78449 41 C 3 dxy Ryd( 3d) 0.00067 2.17790 42 C 3 dxz Ryd( 3d) 0.00057 2.20881 43 C 3 dyz Ryd( 3d) 0.00077 2.15884 44 C 3 dx2y2 Ryd( 3d) 0.00058 2.26835 45 C 3 dz2 Ryd( 3d) 0.00041 1.98535 46 C 4 S Cor( 1S) 1.99931 -10.04653 47 C 4 S Val( 2S) 1.03840 -0.22656 48 C 4 S Ryd( 3S) 0.00071 1.35354 49 C 4 S Ryd( 4S) 0.00002 4.30665 50 C 4 px Val( 2p) 1.05777 -0.05988 51 C 4 px Ryd( 3p) 0.00198 0.62748 52 C 4 py Val( 2p) 1.14883 -0.06884 53 C 4 py Ryd( 3p) 0.00143 0.64664 54 C 4 pz Val( 2p) 1.22237 -0.07347 55 C 4 pz Ryd( 3p) 0.00320 0.78952 56 C 4 dxy Ryd( 3d) 0.00066 2.22023 57 C 4 dxz Ryd( 3d) 0.00053 1.99683 58 C 4 dyz Ryd( 3d) 0.00107 2.20242 59 C 4 dx2y2 Ryd( 3d) 0.00068 2.06624 60 C 4 dz2 Ryd( 3d) 0.00064 2.07026 61 C 5 S Cor( 1S) 1.99946 -10.04501 62 C 5 S Val( 2S) 1.10684 -0.25003 63 C 5 S Ryd( 3S) 0.00032 1.24839 64 C 5 S Ryd( 4S) 0.00001 4.22927 65 C 5 px Val( 2p) 1.16411 -0.06865 66 C 5 px Ryd( 3p) 0.00141 0.65335 67 C 5 py Val( 2p) 1.16792 -0.06727 68 C 5 py Ryd( 3p) 0.00100 0.60691 69 C 5 pz Val( 2p) 1.22378 -0.07194 70 C 5 pz Ryd( 3p) 0.00101 0.63916 71 C 5 dxy Ryd( 3d) 0.00066 2.15728 72 C 5 dxz Ryd( 3d) 0.00026 1.91934 73 C 5 dyz Ryd( 3d) 0.00104 2.16725 74 C 5 dx2y2 Ryd( 3d) 0.00067 1.97068 75 C 5 dz2 Ryd( 3d) 0.00069 2.06700 76 H 6 S Val( 1S) 0.76927 0.09340 77 H 6 S Ryd( 2S) 0.00093 0.64958 78 H 7 S Val( 1S) 0.77018 0.09555 79 H 7 S Ryd( 2S) 0.00127 0.65508 80 H 8 S Val( 1S) 0.77472 0.08941 81 H 8 S Ryd( 2S) 0.00107 0.65921 82 H 9 S Val( 1S) 0.76145 0.09132 83 H 9 S Ryd( 2S) 0.00165 0.66151 84 H 10 S Val( 1S) 0.76679 0.09444 85 H 10 S Ryd( 2S) 0.00155 0.67112 86 H 11 S Val( 1S) 0.78588 0.09137 87 H 11 S Ryd( 2S) 0.00143 0.62507 88 H 12 S Val( 1S) 0.78449 0.09304 89 H 12 S Ryd( 2S) 0.00137 0.62080 90 H 13 S Val( 1S) 0.76786 0.09002 91 H 13 S Ryd( 2S) 0.00103 0.66201 92 H 14 S Val( 1S) 0.76218 0.08649 93 H 14 S Ryd( 2S) 0.00108 0.65254 94 H 15 S Val( 1S) 0.76212 0.08649 95 H 15 S Ryd( 2S) 0.00109 0.65262 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69666 1.99942 4.69009 0.00715 6.69666 C 2 -0.21687 1.99903 4.20475 0.01310 6.21687 C 3 -0.22227 1.99902 4.20876 0.01449 6.22227 C 4 -0.47760 1.99931 4.46737 0.01092 6.47760 C 5 -0.66918 1.99946 4.66265 0.00708 6.66918 H 6 0.22980 0.00000 0.76927 0.00093 0.77020 H 7 0.22855 0.00000 0.77018 0.00127 0.77145 H 8 0.22421 0.00000 0.77472 0.00107 0.77579 H 9 0.23690 0.00000 0.76145 0.00165 0.76310 H 10 0.23166 0.00000 0.76679 0.00155 0.76834 H 11 0.21269 0.00000 0.78588 0.00143 0.78731 H 12 0.21414 0.00000 0.78449 0.00137 0.78586 H 13 0.23111 0.00000 0.76786 0.00103 0.76889 H 14 0.23675 0.00000 0.76218 0.00108 0.76325 H 15 0.23679 0.00000 0.76212 0.00109 0.76321 ======================================================================= * Total * -0.00000 9.99623 29.93853 0.06523 40.00000 Natural Population -------------------------------------------------------- Core 9.99623 ( 99.9623% of 10) Valence 29.93853 ( 99.7951% of 30) Natural Minimal Basis 39.93477 ( 99.8369% of 40) Natural Rydberg Basis 0.06523 ( 0.1631% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.59) C 2 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.43)3p( 0.01) C 5 [core]2S( 1.11)2p( 3.56) H 6 1S( 0.77) H 7 1S( 0.77) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.79) H 12 1S( 0.78) H 13 1S( 0.77) H 14 1S( 0.76) H 15 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 39.73418 0.26582 5 15 0 0 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99624 ( 99.962% of 10) Valence Lewis 29.73793 ( 99.126% of 30) ================== ============================ Total Lewis 39.73418 ( 99.335% of 40) ----------------------------------------------------- Valence non-Lewis 0.21967 ( 0.549% of 40) Rydberg non-Lewis 0.04615 ( 0.115% of 40) ================== ============================ Total non-Lewis 0.26582 ( 0.665% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98761) BD ( 1) C 1 - C 2 ( 50.38%) 0.7098* C 1 s( 28.71%)p 2.48( 71.24%)d 0.00( 0.04%) 0.0003 0.5357 -0.0129 -0.0000 0.7654 0.0065 0.3402 0.0083 0.1031 0.0058 0.0133 0.0042 0.0015 0.0118 -0.0099 ( 49.62%) 0.7044* C 2 s( 32.83%)p 2.05( 67.14%)d 0.00( 0.04%) -0.0001 0.5729 -0.0055 -0.0009 -0.7405 -0.0137 -0.3343 0.0073 -0.1043 0.0108 0.0123 0.0037 0.0037 0.0102 -0.0089 2. (1.99057) BD ( 1) C 1 - H 13 ( 61.63%) 0.7851* C 1 s( 24.16%)p 3.14( 75.78%)d 0.00( 0.06%) 0.0001 -0.4915 -0.0038 -0.0001 -0.0205 0.0139 0.6409 -0.0015 0.5885 -0.0051 0.0008 0.0007 -0.0210 0.0115 -0.0046 ( 38.37%) 0.6194* H 13 s(100.00%) -1.0000 -0.0011 3. (1.98109) BD ( 1) C 1 - H 14 ( 61.84%) 0.7864* C 1 s( 23.57%)p 3.24( 76.37%)d 0.00( 0.06%) 0.0000 -0.4855 -0.0036 0.0000 0.2944 0.0061 0.3296 0.0056 -0.7539 0.0079 -0.0047 0.0124 0.0132 0.0002 -0.0162 ( 38.16%) 0.6178* H 14 s(100.00%) -1.0000 -0.0015 4. (1.98101) BD ( 1) C 1 - H 15 ( 61.84%) 0.7864* C 1 s( 23.57%)p 3.24( 76.37%)d 0.00( 0.06%) 0.0000 -0.4855 -0.0036 0.0000 0.5708 0.0048 -0.6033 0.0099 0.2716 0.0032 0.0196 -0.0077 0.0088 0.0019 0.0093 ( 38.16%) 0.6177* H 15 s(100.00%) -1.0000 -0.0015 5. (1.98610) BD ( 1) C 2 - C 3 ( 49.95%) 0.7068* C 2 s( 39.27%)p 1.55( 60.70%)d 0.00( 0.04%) 0.0001 0.6264 -0.0152 0.0013 0.6420 0.0240 -0.2330 -0.0029 -0.3740 -0.0108 -0.0074 -0.0130 0.0054 0.0098 -0.0030 ( 50.05%) 0.7074* C 3 s( 39.19%)p 1.55( 60.77%)d 0.00( 0.04%) 0.0001 0.6257 -0.0196 0.0014 -0.6390 -0.0278 0.2173 0.0019 0.3889 0.0106 -0.0072 -0.0133 0.0051 0.0097 -0.0026 6. (1.96263) BD ( 2) C 2 - C 3 ( 49.91%) 0.7064* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0060 -0.0007 -0.0000 -0.1903 0.0052 0.6587 -0.0171 -0.7270 0.0180 0.0157 -0.0131 -0.0029 0.0013 0.0165 ( 50.09%) 0.7078* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) -0.0000 0.0079 -0.0045 -0.0006 -0.2052 0.0082 0.6621 -0.0159 -0.7198 0.0178 -0.0161 0.0129 0.0032 -0.0011 -0.0162 7. (1.97820) BD ( 1) C 2 - H 12 ( 60.91%) 0.7804* C 2 s( 27.92%)p 2.58( 72.02%)d 0.00( 0.06%) -0.0004 0.5281 0.0185 -0.0003 0.0437 -0.0062 0.6315 -0.0074 0.5651 -0.0052 0.0024 0.0014 0.0220 -0.0111 0.0034 ( 39.09%) 0.6252* H 12 s(100.00%) 1.0000 0.0028 8. (1.98182) BD ( 1) C 3 - C 4 ( 49.57%) 0.7041* C 3 s( 33.11%)p 2.02( 66.85%)d 0.00( 0.04%) -0.0000 0.5754 -0.0002 0.0003 0.7391 0.0048 0.3340 -0.0012 0.1026 -0.0123 0.0120 0.0037 0.0040 0.0105 -0.0089 ( 50.43%) 0.7101* C 4 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.05%) 0.0002 0.5254 -0.0105 0.0005 -0.7703 -0.0078 -0.3447 0.0021 -0.1047 -0.0107 0.0140 0.0042 0.0018 0.0122 -0.0100 9. (1.97808) BD ( 1) C 3 - H 11 ( 60.86%) 0.7801* C 3 s( 27.70%)p 2.61( 72.24%)d 0.00( 0.06%) 0.0004 -0.5260 -0.0173 0.0017 0.0447 -0.0016 0.6337 -0.0069 0.5646 -0.0031 -0.0024 -0.0014 -0.0221 0.0113 -0.0031 ( 39.14%) 0.6256* H 11 s(100.00%) -1.0000 -0.0030 10. (1.98377) BD ( 1) C 4 - C 5 ( 50.52%) 0.7108* C 4 s( 26.72%)p 2.74( 73.24%)d 0.00( 0.04%) 0.0001 0.5168 -0.0114 0.0004 0.5721 0.0142 -0.5744 0.0024 0.2736 0.0073 -0.0152 0.0061 -0.0071 -0.0015 -0.0071 ( 49.48%) 0.7034* C 5 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) 0.0004 0.5294 -0.0093 0.0022 -0.5713 0.0031 0.5650 0.0107 -0.2714 -0.0023 -0.0151 0.0078 -0.0073 0.0005 -0.0065 11. (1.97297) BD ( 1) C 4 - H 9 ( 61.92%) 0.7869* C 4 s( 22.49%)p 3.44( 77.44%)d 0.00( 0.07%) -0.0001 0.4742 0.0096 -0.0004 0.2760 -0.0048 0.3370 0.0121 -0.7644 0.0131 0.0049 -0.0116 -0.0142 -0.0010 0.0175 ( 38.08%) 0.6171* H 9 s(100.00%) 1.0000 0.0029 12. (1.98167) BD ( 1) C 4 - H 10 ( 61.72%) 0.7856* C 4 s( 23.20%)p 3.31( 76.74%)d 0.00( 0.06%) -0.0001 0.4816 0.0093 -0.0004 -0.0453 0.0084 0.6607 0.0008 0.5732 -0.0159 -0.0020 -0.0021 0.0216 -0.0125 0.0034 ( 38.28%) 0.6187* H 10 s(100.00%) 1.0000 0.0024 13. (1.98975) BD ( 1) C 5 - H 6 ( 61.51%) 0.7843* C 5 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.06%) -0.0000 0.4903 0.0008 -0.0007 0.7844 0.0000 0.3710 -0.0118 0.0763 0.0033 0.0169 0.0030 0.0020 0.0140 -0.0122 ( 38.49%) 0.6204* H 6 s(100.00%) 1.0000 0.0006 14. (1.99144) BD ( 1) C 5 - H 7 ( 61.56%) 0.7846* C 5 s( 24.07%)p 3.15( 75.86%)d 0.00( 0.06%) 0.0000 0.4906 0.0032 -0.0006 -0.2308 0.0121 -0.3197 -0.0061 0.7765 -0.0008 0.0046 -0.0102 -0.0145 -0.0018 0.0174 ( 38.44%) 0.6200* H 7 s(100.00%) 1.0000 0.0014 15. (1.99122) BD ( 1) C 5 - H 8 ( 61.32%) 0.7831* C 5 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.06%) 0.0000 0.4883 0.0033 -0.0006 0.0634 0.0112 -0.6633 -0.0045 -0.5628 0.0085 -0.0024 -0.0023 0.0217 -0.0126 0.0031 ( 38.68%) 0.6219* H 8 s(100.00%) 1.0000 0.0011 16. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 17. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 18. (1.99903) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 19. (1.99931) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 20. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 21. (0.00257) RY*( 1) C 1 s( 0.35%)p99.99( 91.23%)d23.87( 8.42%) 0.0000 -0.0026 0.0564 0.0183 -0.0097 -0.4416 0.0104 0.5631 0.0121 0.6323 0.0957 0.1438 0.1256 -0.1882 0.0560 22. (0.00060) RY*( 2) C 1 s( 0.03%)p99.99( 26.13%)d99.99( 73.84%) -0.0000 -0.0003 0.0174 -0.0006 0.0050 0.0653 -0.0136 -0.3556 0.0156 0.3607 -0.5157 0.5958 0.1732 0.2856 -0.0772 23. (0.00046) RY*( 3) C 1 s( 14.67%)p 5.74( 84.23%)d 0.08( 1.11%) -0.0000 -0.0071 0.3809 -0.0392 0.0180 -0.7761 0.0102 -0.4357 0.0032 -0.2228 0.0871 0.0258 0.0419 -0.0314 -0.0092 24. (0.00001) RY*( 4) C 1 s( 99.83%)p 0.00( 0.17%)d 0.00( 0.00%) 25. (0.00001) RY*( 5) C 1 s( 0.27%)p99.99( 51.27%)d99.99( 48.46%) 26. (0.00000) RY*( 6) C 1 s( 84.24%)p 0.18( 15.52%)d 0.00( 0.24%) 27. (0.00001) RY*( 7) C 1 s( 0.50%)p44.87( 22.47%)d99.99( 77.03%) 28. (0.00001) RY*( 8) C 1 s( 0.08%)p31.10( 2.47%)d99.99( 97.45%) 29. (0.00000) RY*( 9) C 1 s( 0.01%)p 1.00( 6.26%)d14.96( 93.73%) 30. (0.00000) RY*(10) C 1 s( 0.01%)p 1.00( 0.50%)d99.99( 99.49%) 31. (0.00443) RY*( 1) C 2 s( 1.38%)p65.45( 90.37%)d 5.97( 8.25%) -0.0000 -0.0015 0.1166 0.0146 -0.0043 -0.4077 -0.0151 -0.6577 -0.0140 -0.5517 -0.0557 0.0244 0.1599 -0.2044 0.1069 32. (0.00229) RY*( 2) C 2 s( 6.57%)p13.83( 90.91%)d 0.38( 2.52%) -0.0000 0.0058 0.2563 -0.0009 0.0279 -0.8236 -0.0053 0.1617 -0.0101 0.4513 -0.0917 -0.1170 -0.0345 0.0417 0.0125 33. (0.00177) RY*( 3) C 2 s( 0.02%)p99.99( 81.00%)d99.99( 18.98%) 0.0000 0.0001 0.0130 0.0051 -0.0054 -0.2088 0.0220 0.6329 -0.0232 -0.6039 -0.2826 0.2829 0.0656 0.1331 -0.0890 34. (0.00026) RY*( 4) C 2 s( 61.50%)p 0.09( 5.73%)d 0.53( 32.77%) -0.0000 -0.0001 0.7825 -0.0520 0.0064 0.2006 -0.0182 0.1105 -0.0198 0.0639 0.2509 0.3318 0.2738 -0.2803 0.0332 35. (0.00011) RY*( 5) C 2 s( 32.23%)p 0.20( 6.44%)d 1.90( 61.33%) 0.0000 0.0047 0.4555 0.3388 -0.0178 0.2212 -0.0043 0.0179 0.0031 -0.1216 -0.4674 -0.5245 -0.2965 0.0378 0.1743 36. (0.00005) RY*( 6) C 2 s( 1.69%)p 9.83( 16.64%)d48.23( 81.67%) 37. (0.00004) RY*( 7) C 2 s( 41.21%)p 0.10( 4.20%)d 1.32( 54.59%) 38. (0.00001) RY*( 8) C 2 s( 41.31%)p 0.03( 1.32%)d 1.39( 57.37%) 39. (0.00000) RY*( 9) C 2 s( 12.36%)p 0.23( 2.89%)d 6.86( 84.75%) 40. (0.00000) RY*(10) C 2 s( 1.71%)p 0.43( 0.73%)d57.00( 97.56%) 41. (0.00435) RY*( 1) C 3 s( 2.22%)p40.25( 89.16%)d 3.89( 8.63%) -0.0000 0.0015 0.1486 0.0078 0.0022 0.3691 0.0141 0.6965 0.0135 0.5195 -0.0545 0.0269 0.1648 -0.2110 0.1043 42. (0.00301) RY*( 2) C 3 s( 1.09%)p84.21( 91.91%)d 6.41( 7.00%) 0.0000 -0.0127 0.0973 0.0359 0.0073 -0.7838 0.0153 0.5199 -0.0209 -0.1839 0.2284 -0.0843 -0.0074 -0.0983 0.0312 43. (0.00223) RY*( 3) C 3 s( 10.19%)p 7.99( 81.45%)d 0.82( 8.36%) -0.0000 0.0074 0.3192 0.0048 -0.0267 0.4459 0.0187 0.2618 -0.0042 -0.7390 0.0818 -0.2556 -0.0790 -0.0333 0.0646 44. (0.00050) RY*( 4) C 3 s( 80.00%)p 0.12( 9.26%)d 0.13( 10.74%) -0.0000 0.0003 0.8926 0.0571 -0.0086 -0.1163 0.0110 -0.2584 0.0206 0.1083 -0.0008 0.2701 0.1813 -0.0004 -0.0399 45. (0.00012) RY*( 5) C 3 s( 23.53%)p 0.16( 3.84%)d 3.09( 72.62%) 0.0000 0.0032 0.1677 0.4552 0.0140 -0.0992 -0.0071 0.0556 -0.0102 0.1586 -0.5169 -0.4291 -0.3931 0.3402 0.0688 46. (0.00006) RY*( 6) C 3 s( 4.75%)p 2.97( 14.09%)d17.08( 81.16%) 47. (0.00004) RY*( 7) C 3 s( 16.72%)p 0.33( 5.54%)d 4.65( 77.74%) 48. (0.00000) RY*( 8) C 3 s( 43.06%)p 0.03( 1.18%)d 1.30( 55.77%) 49. (0.00001) RY*( 9) C 3 s( 17.78%)p 0.19( 3.37%)d 4.44( 78.85%) 50. (0.00000) RY*(10) C 3 s( 0.66%)p 0.63( 0.41%)d99.99( 98.93%) 51. (0.00435) RY*( 1) C 4 s( 0.35%)p99.99( 94.21%)d15.73( 5.44%) -0.0000 -0.0012 0.0570 0.0144 0.0097 0.4434 -0.0068 -0.4228 -0.0271 -0.7522 0.0032 0.0682 0.1906 -0.1090 -0.0399 52. (0.00127) RY*( 2) C 4 s( 1.97%)p35.90( 70.89%)d13.74( 27.13%) -0.0000 0.0064 0.1354 0.0372 0.0070 -0.7003 -0.0120 -0.4439 0.0067 -0.1458 0.0794 -0.2931 -0.0844 -0.4055 0.0870 53. (0.00073) RY*( 3) C 4 s( 13.98%)p 4.04( 56.47%)d 2.11( 29.54%) -0.0000 0.0028 0.3701 0.0533 -0.0153 0.4533 -0.0080 -0.3660 0.0089 0.4742 0.3160 0.0226 -0.2242 -0.2757 0.2623 54. (0.00039) RY*( 4) C 4 s( 21.74%)p 1.23( 26.70%)d 2.37( 51.56%) -0.0000 -0.0050 0.4640 -0.0454 0.0046 0.1102 -0.0188 0.4772 0.0046 -0.1636 0.3266 -0.5923 0.1454 -0.0784 -0.1754 55. (0.00016) RY*( 5) C 4 s( 0.62%)p31.59( 19.58%)d99.99( 79.80%) 0.0000 0.0024 0.0279 0.0736 -0.0147 0.1791 0.0013 -0.2423 -0.0143 0.3234 -0.6381 -0.3882 0.3069 -0.1300 -0.3591 56. (0.00017) RY*( 6) C 4 s( 26.54%)p 0.47( 12.37%)d 2.30( 61.09%) -0.0000 -0.0012 0.5050 -0.1016 -0.0121 -0.0803 -0.0133 0.3296 -0.0068 -0.0908 -0.4424 0.4546 0.0549 -0.4206 0.1689 57. (0.00004) RY*( 7) C 4 s( 50.70%)p 0.15( 7.78%)d 0.82( 41.52%) 58. (0.00001) RY*( 8) C 4 s( 12.84%)p 0.50( 6.40%)d 6.29( 80.76%) 59. (0.00000) RY*( 9) C 4 s( 71.13%)p 0.06( 4.32%)d 0.35( 24.55%) 60. (0.00001) RY*(10) C 4 s( 0.10%)p15.52( 1.52%)d99.99( 98.38%) 61. (0.00177) RY*( 1) C 5 s( 1.95%)p42.56( 82.84%)d 7.81( 15.21%) 0.0000 -0.0068 0.1392 0.0069 0.0160 0.7721 0.0105 0.4589 -0.0025 -0.1461 -0.0211 -0.0682 -0.1271 -0.3393 0.1255 62. (0.00130) RY*( 2) C 5 s( 0.05%)p99.99( 76.86%)d99.99( 23.09%) 0.0000 -0.0015 0.0228 -0.0000 -0.0010 -0.0164 0.0067 0.3095 0.0160 0.8199 -0.1407 -0.1895 0.3315 -0.1225 -0.2242 63. (0.00028) RY*( 3) C 5 s( 27.07%)p 2.64( 71.61%)d 0.05( 1.32%) -0.0000 -0.0087 0.5197 -0.0239 -0.0114 0.3531 0.0161 -0.7331 -0.0040 0.2315 -0.0521 -0.0079 0.0558 -0.0806 0.0281 64. (0.00015) RY*( 4) C 5 s( 70.45%)p 0.34( 23.85%)d 0.08( 5.70%) -0.0000 0.0073 0.8090 0.2234 -0.0023 -0.2776 -0.0027 0.3604 0.0015 -0.1776 -0.0188 0.0485 0.0991 0.2060 -0.0450 65. (0.00004) RY*( 5) C 5 s( 0.50%)p31.83( 15.99%)d99.99( 83.51%) 66. (0.00001) RY*( 6) C 5 s( 0.86%)p 4.50( 3.85%)d99.99( 95.30%) 67. (0.00000) RY*( 7) C 5 s( 0.05%)p99.99( 4.81%)d99.99( 95.14%) 68. (0.00000) RY*( 8) C 5 s( 1.21%)p10.95( 13.25%)d70.72( 85.54%) 69. (0.00000) RY*( 9) C 5 s( 97.86%)p 0.02( 1.66%)d 0.00( 0.48%) 70. (0.00000) RY*(10) C 5 s( 0.01%)p99.99( 5.52%)d99.99( 94.47%) 71. (0.00093) RY*( 1) H 6 s(100.00%) -0.0006 1.0000 72. (0.00127) RY*( 1) H 7 s(100.00%) -0.0014 1.0000 73. (0.00107) RY*( 1) H 8 s(100.00%) -0.0011 1.0000 74. (0.00166) RY*( 1) H 9 s(100.00%) -0.0029 1.0000 75. (0.00156) RY*( 1) H 10 s(100.00%) -0.0024 1.0000 76. (0.00144) RY*( 1) H 11 s(100.00%) -0.0030 1.0000 77. (0.00138) RY*( 1) H 12 s(100.00%) -0.0028 1.0000 78. (0.00103) RY*( 1) H 13 s(100.00%) -0.0011 1.0000 79. (0.00108) RY*( 1) H 14 s(100.00%) -0.0015 1.0000 80. (0.00109) RY*( 1) H 15 s(100.00%) -0.0015 1.0000 81. (0.00998) BD*( 1) C 1 - C 2 ( 49.62%) 0.7044* C 1 s( 28.71%)p 2.48( 71.24%)d 0.00( 0.04%) -0.0003 -0.5357 0.0129 0.0000 -0.7654 -0.0065 -0.3402 -0.0083 -0.1031 -0.0058 -0.0133 -0.0042 -0.0015 -0.0118 0.0099 ( 50.38%) -0.7098* C 2 s( 32.83%)p 2.05( 67.14%)d 0.00( 0.04%) 0.0001 -0.5729 0.0055 0.0009 0.7405 0.0137 0.3343 -0.0073 0.1043 -0.0108 -0.0123 -0.0037 -0.0037 -0.0102 0.0089 82. (0.00677) BD*( 1) C 1 - H 13 ( 38.37%) 0.6194* C 1 s( 24.16%)p 3.14( 75.78%)d 0.00( 0.06%) -0.0001 0.4915 0.0038 0.0001 0.0205 -0.0139 -0.6409 0.0015 -0.5885 0.0051 -0.0008 -0.0007 0.0210 -0.0115 0.0046 ( 61.63%) -0.7851* H 13 s(100.00%) 1.0000 0.0011 83. (0.00993) BD*( 1) C 1 - H 14 ( 38.16%) 0.6178* C 1 s( 23.57%)p 3.24( 76.37%)d 0.00( 0.06%) -0.0000 0.4855 0.0036 -0.0000 -0.2944 -0.0061 -0.3296 -0.0056 0.7539 -0.0079 0.0047 -0.0124 -0.0132 -0.0002 0.0162 ( 61.84%) -0.7864* H 14 s(100.00%) 1.0000 0.0015 84. (0.00998) BD*( 1) C 1 - H 15 ( 38.16%) 0.6177* C 1 s( 23.57%)p 3.24( 76.37%)d 0.00( 0.06%) -0.0000 0.4855 0.0036 -0.0000 -0.5708 -0.0048 0.6033 -0.0099 -0.2716 -0.0032 -0.0196 0.0077 -0.0088 -0.0019 -0.0093 ( 61.84%) -0.7864* H 15 s(100.00%) 1.0000 0.0015 85. (0.01313) BD*( 1) C 2 - C 3 ( 50.05%) 0.7074* C 2 s( 39.27%)p 1.55( 60.70%)d 0.00( 0.04%) 0.0001 0.6264 -0.0152 0.0013 0.6420 0.0240 -0.2330 -0.0029 -0.3740 -0.0108 -0.0074 -0.0130 0.0054 0.0098 -0.0030 ( 49.95%) -0.7068* C 3 s( 39.19%)p 1.55( 60.77%)d 0.00( 0.04%) 0.0001 0.6257 -0.0196 0.0014 -0.6390 -0.0278 0.2173 0.0019 0.3889 0.0106 -0.0072 -0.0133 0.0051 0.0097 -0.0026 86. (0.05470) BD*( 2) C 2 - C 3 ( 50.09%) 0.7078* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0060 -0.0007 -0.0000 -0.1903 0.0052 0.6587 -0.0171 -0.7270 0.0180 0.0157 -0.0131 -0.0029 0.0013 0.0165 ( 49.91%) -0.7064* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) -0.0000 0.0079 -0.0045 -0.0006 -0.2052 0.0082 0.6621 -0.0159 -0.7198 0.0178 -0.0161 0.0129 0.0032 -0.0011 -0.0162 87. (0.01833) BD*( 1) C 2 - H 12 ( 39.09%) 0.6252* C 2 s( 27.92%)p 2.58( 72.02%)d 0.00( 0.06%) 0.0004 -0.5281 -0.0185 0.0003 -0.0437 0.0062 -0.6315 0.0074 -0.5651 0.0052 -0.0024 -0.0014 -0.0220 0.0111 -0.0034 ( 60.91%) -0.7804* H 12 s(100.00%) -1.0000 -0.0028 88. (0.01644) BD*( 1) C 3 - C 4 ( 50.43%) 0.7101* C 3 s( 33.11%)p 2.02( 66.85%)d 0.00( 0.04%) -0.0000 0.5754 -0.0002 0.0003 0.7391 0.0048 0.3340 -0.0012 0.1026 -0.0123 0.0120 0.0037 0.0040 0.0105 -0.0089 ( 49.57%) -0.7041* C 4 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.05%) 0.0002 0.5254 -0.0105 0.0005 -0.7703 -0.0078 -0.3447 0.0021 -0.1047 -0.0107 0.0140 0.0042 0.0018 0.0122 -0.0100 89. (0.01906) BD*( 1) C 3 - H 11 ( 39.14%) 0.6256* C 3 s( 27.70%)p 2.61( 72.24%)d 0.00( 0.06%) -0.0004 0.5260 0.0173 -0.0017 -0.0447 0.0016 -0.6337 0.0069 -0.5646 0.0031 0.0024 0.0014 0.0221 -0.0113 0.0031 ( 60.86%) -0.7801* H 11 s(100.00%) 1.0000 0.0030 90. (0.01107) BD*( 1) C 4 - C 5 ( 49.48%) 0.7034* C 4 s( 26.72%)p 2.74( 73.24%)d 0.00( 0.04%) -0.0001 -0.5168 0.0114 -0.0004 -0.5721 -0.0142 0.5744 -0.0024 -0.2736 -0.0073 0.0152 -0.0061 0.0071 0.0015 0.0071 ( 50.52%) -0.7108* C 5 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) -0.0004 -0.5294 0.0093 -0.0022 0.5713 -0.0031 -0.5650 -0.0107 0.2714 0.0023 0.0151 -0.0078 0.0073 -0.0005 0.0065 91. (0.01621) BD*( 1) C 4 - H 9 ( 38.08%) 0.6171* C 4 s( 22.49%)p 3.44( 77.44%)d 0.00( 0.07%) 0.0001 -0.4742 -0.0096 0.0004 -0.2760 0.0048 -0.3370 -0.0121 0.7644 -0.0131 -0.0049 0.0116 0.0142 0.0010 -0.0175 ( 61.92%) -0.7869* H 9 s(100.00%) -1.0000 -0.0029 92. (0.01326) BD*( 1) C 4 - H 10 ( 38.28%) 0.6187* C 4 s( 23.20%)p 3.31( 76.74%)d 0.00( 0.06%) 0.0001 -0.4816 -0.0093 0.0004 0.0453 -0.0084 -0.6607 -0.0008 -0.5732 0.0159 0.0020 0.0021 -0.0216 0.0125 -0.0034 ( 61.72%) -0.7856* H 10 s(100.00%) -1.0000 -0.0024 93. (0.00567) BD*( 1) C 5 - H 6 ( 38.49%) 0.6204* C 5 s( 24.04%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0000 -0.4903 -0.0008 0.0007 -0.7844 -0.0000 -0.3710 0.0118 -0.0763 -0.0033 -0.0169 -0.0030 -0.0020 -0.0140 0.0122 ( 61.51%) -0.7843* H 6 s(100.00%) -1.0000 -0.0006 94. (0.00765) BD*( 1) C 5 - H 7 ( 38.44%) 0.6200* C 5 s( 24.07%)p 3.15( 75.86%)d 0.00( 0.06%) -0.0000 -0.4906 -0.0032 0.0006 0.2308 -0.0121 0.3197 0.0061 -0.7765 0.0008 -0.0046 0.0102 0.0145 0.0018 -0.0174 ( 61.56%) -0.7846* H 7 s(100.00%) -1.0000 -0.0014 95. (0.00748) BD*( 1) C 5 - H 8 ( 38.68%) 0.6219* C 5 s( 23.84%)p 3.19( 76.09%)d 0.00( 0.06%) -0.0000 -0.4883 -0.0033 0.0006 -0.0634 -0.0112 0.6633 0.0045 0.5628 -0.0085 0.0024 0.0023 -0.0217 0.0126 -0.0031 ( 61.32%) -0.7831* H 8 s(100.00%) -1.0000 -0.0011 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 6. BD ( 2) C 2 - C 3 119.0 341.3 136.7 106.1 89.4 136.1 107.0 89.7 7. BD ( 1) C 2 - H 12 48.4 85.2 48.2 86.6 1.0 -- -- -- 8. BD ( 1) C 3 - C 4 82.8 23.7 83.7 24.1 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 41. RY*( 1) C 3 2.05 1.78 0.054 1. BD ( 1) C 1 - C 2 / 83. BD*( 1) C 1 - H 14 0.59 1.06 0.022 1. BD ( 1) C 1 - C 2 / 84. BD*( 1) C 1 - H 15 0.59 1.06 0.022 1. BD ( 1) C 1 - C 2 / 85. BD*( 1) C 2 - C 3 2.61 1.31 0.052 1. BD ( 1) C 1 - C 2 / 88. BD*( 1) C 3 - C 4 3.79 1.06 0.057 2. BD ( 1) C 1 - H 13 / 32. RY*( 2) C 2 0.85 1.23 0.029 2. BD ( 1) C 1 - H 13 / 87. BD*( 1) C 2 - H 12 3.38 0.97 0.051 3. BD ( 1) C 1 - H 14 / 33. RY*( 3) C 2 0.74 1.37 0.029 3. BD ( 1) C 1 - H 14 / 85. BD*( 1) C 2 - C 3 1.60 1.19 0.039 3. BD ( 1) C 1 - H 14 / 86. BD*( 2) C 2 - C 3 3.51 0.56 0.040 4. BD ( 1) C 1 - H 15 / 33. RY*( 3) C 2 0.88 1.37 0.031 4. BD ( 1) C 1 - H 15 / 85. BD*( 1) C 2 - C 3 1.64 1.19 0.039 4. BD ( 1) C 1 - H 15 / 86. BD*( 2) C 2 - C 3 3.39 0.56 0.039 5. BD ( 1) C 2 - C 3 / 21. RY*( 1) C 1 1.07 1.51 0.036 5. BD ( 1) C 2 - C 3 / 51. RY*( 1) C 4 1.41 1.68 0.044 5. BD ( 1) C 2 - C 3 / 81. BD*( 1) C 1 - C 2 1.90 1.17 0.042 5. BD ( 1) C 2 - C 3 / 87. BD*( 1) C 2 - H 12 1.37 1.20 0.036 5. BD ( 1) C 2 - C 3 / 88. BD*( 1) C 3 - C 4 2.13 1.17 0.045 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 3 - H 11 1.43 1.19 0.037 5. BD ( 1) C 2 - C 3 / 90. BD*( 1) C 4 - C 5 0.51 1.11 0.021 6. BD ( 2) C 2 - C 3 / 83. BD*( 1) C 1 - H 14 2.74 0.70 0.039 6. BD ( 2) C 2 - C 3 / 84. BD*( 1) C 1 - H 15 2.69 0.70 0.039 6. BD ( 2) C 2 - C 3 / 90. BD*( 1) C 4 - C 5 2.98 0.64 0.039 6. BD ( 2) C 2 - C 3 / 91. BD*( 1) C 4 - H 9 2.62 0.70 0.039 7. BD ( 1) C 2 - H 12 / 21. RY*( 1) C 1 0.71 1.28 0.027 7. BD ( 1) C 2 - H 12 / 41. RY*( 1) C 3 0.91 1.67 0.035 7. BD ( 1) C 2 - H 12 / 82. BD*( 1) C 1 - H 13 2.12 0.95 0.040 7. BD ( 1) C 2 - H 12 / 85. BD*( 1) C 2 - C 3 1.31 1.20 0.035 7. BD ( 1) C 2 - H 12 / 89. BD*( 1) C 3 - H 11 4.94 0.97 0.062 8. BD ( 1) C 3 - C 4 / 31. RY*( 1) C 2 2.21 1.77 0.056 8. BD ( 1) C 3 - C 4 / 61. RY*( 1) C 5 0.96 1.55 0.035 8. BD ( 1) C 3 - C 4 / 81. BD*( 1) C 1 - C 2 3.72 1.05 0.056 8. BD ( 1) C 3 - C 4 / 85. BD*( 1) C 2 - C 3 2.73 1.30 0.053 8. BD ( 1) C 3 - C 4 / 90. BD*( 1) C 4 - C 5 0.66 0.99 0.023 8. BD ( 1) C 3 - C 4 / 91. BD*( 1) C 4 - H 9 0.62 1.05 0.023 8. BD ( 1) C 3 - C 4 / 93. BD*( 1) C 5 - H 6 1.50 1.06 0.036 9. BD ( 1) C 3 - H 11 / 31. RY*( 1) C 2 0.88 1.66 0.034 9. BD ( 1) C 3 - H 11 / 32. RY*( 2) C 2 0.84 1.24 0.029 9. BD ( 1) C 3 - H 11 / 51. RY*( 1) C 4 0.80 1.45 0.031 9. BD ( 1) C 3 - H 11 / 85. BD*( 1) C 2 - C 3 1.29 1.19 0.035 9. BD ( 1) C 3 - H 11 / 87. BD*( 1) C 2 - H 12 4.76 0.97 0.061 9. BD ( 1) C 3 - H 11 / 92. BD*( 1) C 4 - H 10 2.01 0.95 0.039 10. BD ( 1) C 4 - C 5 / 42. RY*( 2) C 3 0.91 1.41 0.032 10. BD ( 1) C 4 - C 5 / 85. BD*( 1) C 2 - C 3 1.20 1.28 0.035 10. BD ( 1) C 4 - C 5 / 86. BD*( 2) C 2 - C 3 2.21 0.65 0.034 10. BD ( 1) C 4 - C 5 / 88. BD*( 1) C 3 - C 4 0.80 1.02 0.026 11. BD ( 1) C 4 - H 9 / 43. RY*( 3) C 3 0.57 1.30 0.025 11. BD ( 1) C 4 - H 9 / 85. BD*( 1) C 2 - C 3 1.65 1.18 0.039 11. BD ( 1) C 4 - H 9 / 86. BD*( 2) C 2 - C 3 3.45 0.55 0.039 11. BD ( 1) C 4 - H 9 / 94. BD*( 1) C 5 - H 7 2.82 0.94 0.046 12. BD ( 1) C 4 - H 10 / 62. RY*( 2) C 5 0.63 1.49 0.027 12. BD ( 1) C 4 - H 10 / 89. BD*( 1) C 3 - H 11 3.51 0.95 0.052 12. BD ( 1) C 4 - H 10 / 95. BD*( 1) C 5 - H 8 2.66 0.94 0.045 13. BD ( 1) C 5 - H 6 / 88. BD*( 1) C 3 - C 4 2.96 0.93 0.047 14. BD ( 1) C 5 - H 7 / 51. RY*( 1) C 4 0.80 1.44 0.030 14. BD ( 1) C 5 - H 7 / 91. BD*( 1) C 4 - H 9 2.44 0.94 0.043 15. BD ( 1) C 5 - H 8 / 92. BD*( 1) C 4 - H 10 2.56 0.94 0.044 16. CR ( 1) C 1 / 85. BD*( 1) C 2 - C 3 0.67 10.75 0.076 17. CR ( 1) C 2 / 23. RY*( 3) C 1 1.33 10.71 0.106 17. CR ( 1) C 2 / 42. RY*( 2) C 3 1.15 10.86 0.100 17. CR ( 1) C 2 / 43. RY*( 3) C 3 1.79 10.85 0.124 17. CR ( 1) C 2 / 85. BD*( 1) C 2 - C 3 1.08 10.73 0.096 17. CR ( 1) C 2 / 88. BD*( 1) C 3 - C 4 1.12 10.48 0.097 17. CR ( 1) C 2 / 89. BD*( 1) C 3 - H 11 0.81 10.51 0.083 18. CR ( 1) C 3 / 32. RY*( 2) C 2 3.06 10.77 0.162 18. CR ( 1) C 3 / 52. RY*( 2) C 4 0.71 11.05 0.079 18. CR ( 1) C 3 / 81. BD*( 1) C 1 - C 2 1.09 10.47 0.096 18. CR ( 1) C 3 / 85. BD*( 1) C 2 - C 3 1.01 10.73 0.093 18. CR ( 1) C 3 / 87. BD*( 1) C 2 - H 12 0.78 10.51 0.081 19. CR ( 1) C 4 / 63. RY*( 3) C 5 1.10 10.81 0.097 19. CR ( 1) C 4 / 85. BD*( 1) C 2 - C 3 0.65 10.75 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H10) 1. BD ( 1) C 1 - C 2 1.98761 -0.60815 88(v),85(g),41(v),84(g) 83(g) 2. BD ( 1) C 1 - H 13 1.99057 -0.48983 87(v),32(v) 3. BD ( 1) C 1 - H 14 1.98109 -0.48723 86(v),85(v),33(v) 4. BD ( 1) C 1 - H 15 1.98101 -0.48720 86(v),85(v),33(v) 5. BD ( 1) C 2 - C 3 1.98610 -0.72073 88(g),81(g),89(g),51(v) 87(g),21(v),90(v) 6. BD ( 2) C 2 - C 3 1.96263 -0.24967 90(v),83(v),84(v),91(v) 7. BD ( 1) C 2 - H 12 1.97820 -0.49655 89(v),82(v),85(g),41(v) 21(v) 8. BD ( 1) C 3 - C 4 1.98182 -0.60173 81(v),85(g),31(v),93(v) 61(v),90(g),91(g) 9. BD ( 1) C 3 - H 11 1.97808 -0.49520 87(v),92(v),85(g),31(v) 32(v),51(v) 10. BD ( 1) C 4 - C 5 1.98377 -0.57645 86(v),85(v),42(v),88(g) 11. BD ( 1) C 4 - H 9 1.97297 -0.47704 86(v),94(v),85(v),43(v) 12. BD ( 1) C 4 - H 10 1.98167 -0.48023 89(v),95(v),62(v) 13. BD ( 1) C 5 - H 6 1.98975 -0.48538 88(v) 14. BD ( 1) C 5 - H 7 1.99144 -0.48400 91(v),51(v) 15. BD ( 1) C 5 - H 8 1.99122 -0.48552 92(v) 16. CR ( 1) C 1 1.99942 -10.04688 85(v) 17. CR ( 1) C 2 1.99903 -10.03387 43(v),23(v),42(v),88(v) 85(g),89(v) 18. CR ( 1) C 3 1.99903 -10.02918 32(v),81(v),85(g),87(v) 52(v) 19. CR ( 1) C 4 1.99931 -10.04641 63(v),85(v) 20. CR ( 1) C 5 1.99946 -10.04470 21. RY*( 1) C 1 0.00257 0.78833 22. RY*( 2) C 1 0.00060 1.72158 23. RY*( 3) C 1 0.00046 0.67822 24. RY*( 4) C 1 0.00001 4.17151 25. RY*( 5) C 1 0.00001 1.32591 26. RY*( 6) C 1 0.00000 1.18027 27. RY*( 7) C 1 0.00001 1.67402 28. RY*( 8) C 1 0.00001 2.09937 29. RY*( 9) C 1 0.00000 1.98851 30. RY*( 10) C 1 0.00000 1.98664 31. RY*( 1) C 2 0.00443 1.16668 32. RY*( 2) C 2 0.00229 0.74142 33. RY*( 3) C 2 0.00177 0.88443 34. RY*( 4) C 2 0.00026 1.56117 35. RY*( 5) C 2 0.00011 1.85481 36. RY*( 6) C 2 0.00005 1.83024 37. RY*( 7) C 2 0.00004 2.87080 38. RY*( 8) C 2 0.00001 2.94012 39. RY*( 9) C 2 0.00000 2.44882 40. RY*( 10) C 2 0.00000 1.94465 41. RY*( 1) C 3 0.00435 1.17106 42. RY*( 2) C 3 0.00301 0.82940 43. RY*( 3) C 3 0.00223 0.81985 44. RY*( 4) C 3 0.00050 1.14635 45. RY*( 5) C 3 0.00012 2.43119 46. RY*( 6) C 3 0.00006 1.95025 47. RY*( 7) C 3 0.00004 2.50417 48. RY*( 8) C 3 0.00000 2.97381 49. RY*( 9) C 3 0.00001 2.66024 50. RY*( 10) C 3 0.00000 1.93704 51. RY*( 1) C 4 0.00435 0.95774 52. RY*( 2) C 4 0.00127 1.02326 53. RY*( 3) C 4 0.00073 1.18715 54. RY*( 4) C 4 0.00039 1.49723 55. RY*( 5) C 4 0.00016 1.76286 56. RY*( 6) C 4 0.00017 1.79578 57. RY*( 7) C 4 0.00004 2.21635 58. RY*( 8) C 4 0.00001 2.35399 59. RY*( 9) C 4 0.00000 3.44876 60. RY*( 10) C 4 0.00001 2.01855 61. RY*( 1) C 5 0.00177 0.95009 62. RY*( 2) C 5 0.00130 1.00596 63. RY*( 3) C 5 0.00028 0.76338 64. RY*( 4) C 5 0.00015 1.31438 65. RY*( 5) C 5 0.00004 1.85974 66. RY*( 6) C 5 0.00001 1.97134 67. RY*( 7) C 5 0.00000 1.88561 68. RY*( 8) C 5 0.00000 1.91362 69. RY*( 9) C 5 0.00000 4.01842 70. RY*( 10) C 5 0.00000 1.96028 71. RY*( 1) H 6 0.00093 0.64921 72. RY*( 1) H 7 0.00127 0.65429 73. RY*( 1) H 8 0.00107 0.65857 74. RY*( 1) H 9 0.00166 0.65985 75. RY*( 1) H 10 0.00156 0.66971 76. RY*( 1) H 11 0.00144 0.62342 77. RY*( 1) H 12 0.00138 0.61923 78. RY*( 1) H 13 0.00103 0.66137 79. RY*( 1) H 14 0.00108 0.65168 80. RY*( 1) H 15 0.00109 0.65174 81. BD*( 1) C 1 - C 2 0.00998 0.44464 82. BD*( 1) C 1 - H 13 0.00677 0.45780 83. BD*( 1) C 1 - H 14 0.00993 0.45120 84. BD*( 1) C 1 - H 15 0.00998 0.45119 85. BD*( 1) C 2 - C 3 0.01313 0.69976 86. BD*( 2) C 2 - C 3 0.05470 0.07289 87. BD*( 1) C 2 - H 12 0.01833 0.47707 88. BD*( 1) C 3 - C 4 0.01644 0.44724 89. BD*( 1) C 3 - H 11 0.01906 0.47357 90. BD*( 1) C 4 - C 5 0.01107 0.39008 91. BD*( 1) C 4 - H 9 0.01621 0.45298 92. BD*( 1) C 4 - H 10 0.01326 0.45935 93. BD*( 1) C 5 - H 6 0.00567 0.46279 94. BD*( 1) C 5 - H 7 0.00765 0.46275 95. BD*( 1) C 5 - H 8 0.00748 0.45769 ------------------------------- Total Lewis 39.73418 ( 99.3354%) Valence non-Lewis 0.21967 ( 0.5492%) Rydberg non-Lewis 0.04615 ( 0.1154%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C5H10\ANZOVINO\31-May-2024\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C5H 10 trans-2-pentene\\0,1\C\C,1,1.502386647\C,2,1.335655459,1,125.344553 3\C,3,1.505021571,2,125.4446955,1,-179.5486889,0\C,4,1.538375523,3,112 .8720194,2,119.2514024,0\H,5,1.096121627,4,111.1189653,3,178.1755404,0 \H,5,1.095718238,4,110.9190127,3,-61.45536803,0\H,5,1.096805996,4,111. 1345679,3,58.22430646,0\H,4,1.10065644,3,109.4310534,2,-119.7058731,0\ H,4,1.097677954,3,109.6121001,2,-3.38926407,0\H,3,1.0930788,2,118.7347 451,1,-0.3767975,0\H,2,1.09217776,1,116.0356038,3,179.8398712,0\H,1,1. 095469925,2,111.5293288,3,0.28003968,0\H,1,1.098692093,2,111.336806,3, 120.9357911,0\H,1,1.098716768,2,111.3474924,3,-120.3602079,0\\Version= ES64L-G16RevC.01\State=1-A\HF=-196.5404399\RMSD=1.537e-09\Dipole=-0.01 34059,0.0016402,-0.00963\Quadrupole=0.678567,-1.2346057,0.5560387,0.13 8083,0.1796984,0.0895493\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 18.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 31 16:10:49 2024.