Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/426812/Gau-28945.inp" -scrdir="/scratch/webmo-13362/426812/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28946. 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). 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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 27-Oct-2019 ****************************************** ------------------------------------------------------------------ #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; ----------------------- C3H6 singlet carbene Cs ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.48131 B2 1.48131 B3 1.09732 B4 1.10612 B5 1.10819 B6 1.09732 B7 1.10819 B8 1.10612 A1 112.70695 A2 112.29293 A3 118.82834 A4 102.12186 A5 112.29293 A6 102.12186 A7 118.82834 D1 -150.83769 D2 -19.63291 D3 98.3866 D4 150.83769 D5 -98.3866 D6 19.63291 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 1.481308 3 6 0 1.366494 0.000000 2.053120 4 1 0 1.408244 -0.494744 3.031693 5 1 0 2.210829 -0.325589 1.417046 6 1 0 1.520165 1.071891 2.288728 7 1 0 -0.886609 -0.494744 -0.416261 8 1 0 -0.158027 1.071891 -0.232710 9 1 0 0.912701 -0.325589 -0.533356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481308 0.000000 3 C 2.466294 1.481308 0.000000 4 H 3.379214 2.152119 1.097324 0.000000 5 H 2.646090 2.235599 1.106119 1.811033 0.000000 6 H 2.949259 2.027753 1.108186 1.737489 1.786000 7 H 1.097324 2.152119 3.379214 4.141828 3.603298 8 H 1.108186 2.027753 2.949259 3.945108 3.207199 9 H 1.106119 2.235599 2.646090 3.603298 2.342906 6 7 8 9 6 H 0.000000 7 H 3.945108 0.000000 8 H 3.028858 1.737489 0.000000 9 H 3.207199 1.811033 1.786000 0.000000 Stoichiometry C3H6 Framework group CS[SG(C),X(C2H6)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020963 0.159748 1.233147 2 6 0 -0.020963 -0.660997 -0.000000 3 6 0 -0.020963 0.159748 -1.233147 4 1 0 -0.515707 -0.347692 -2.070914 5 1 0 -0.346552 1.215061 -1.171453 6 1 0 1.050928 0.157132 -1.514429 7 1 0 -0.515707 -0.347692 2.070914 8 1 0 1.050928 0.157132 1.514429 9 1 0 -0.346552 1.215061 1.171453 --------------------------------------------------------------------- Rotational constants (GHZ): 41.9635587 9.0986073 8.2099616 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.2645830038 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 6.77D-03 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 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. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2252936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.796816677 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.20604 -10.18572 -10.18570 -0.78614 -0.69744 Alpha occ. eigenvalues -- -0.52887 -0.43951 -0.43091 -0.41236 -0.39460 Alpha occ. eigenvalues -- -0.34144 -0.18918 Alpha virt. eigenvalues -- -0.05987 0.10023 0.14045 0.14848 0.15230 Alpha virt. eigenvalues -- 0.16857 0.18562 0.23627 0.33009 0.50726 Alpha virt. eigenvalues -- 0.51620 0.54929 0.60456 0.60628 0.62737 Alpha virt. eigenvalues -- 0.68539 0.72676 0.78861 0.83947 0.85425 Alpha virt. eigenvalues -- 0.86678 0.90250 0.90946 0.95658 0.95921 Alpha virt. eigenvalues -- 1.20391 1.37537 1.39564 1.45961 1.54843 Alpha virt. eigenvalues -- 1.77744 1.90995 1.98421 1.99771 2.13950 Alpha virt. eigenvalues -- 2.21949 2.22418 2.26374 2.33493 2.42327 Alpha virt. eigenvalues -- 2.63836 2.72499 4.07871 4.26030 4.35420 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20604 -10.18572 -10.18570 -0.78614 -0.69744 1 1 C 1S 0.00742 0.70212 0.70198 -0.12295 -0.14186 2 2S 0.00031 0.03570 0.03522 0.23370 0.27347 3 2PX 0.00009 0.00024 0.00017 0.01410 0.01936 4 2PY 0.00019 -0.00004 -0.00005 -0.02607 -0.01248 5 2PZ 0.00032 0.00000 0.00015 -0.05476 0.02823 6 3S 0.00433 -0.01291 -0.01114 0.19302 0.27653 7 3PX -0.00058 -0.00078 -0.00025 0.00575 0.00748 8 3PY -0.00036 0.00071 0.00051 0.00117 -0.00198 9 3PZ -0.00228 0.00085 0.00004 -0.00730 0.00979 10 4XX -0.00014 -0.00642 -0.00663 -0.00095 0.00254 11 4YY -0.00040 -0.00646 -0.00655 -0.00116 0.00003 12 4ZZ -0.00056 -0.00651 -0.00653 0.00390 -0.00441 13 4XY -0.00002 0.00001 -0.00002 -0.00098 -0.00067 14 4XZ -0.00000 -0.00002 -0.00001 -0.00094 -0.00129 15 4YZ -0.00036 -0.00002 -0.00001 0.00308 -0.00234 16 2 C 1S 0.99298 0.00000 -0.01081 -0.12721 0.00000 17 2S 0.04803 0.00000 -0.00073 0.24926 0.00000 18 2PX -0.00005 0.00000 0.00005 0.00306 0.00000 19 2PY 0.00247 0.00000 -0.00019 0.11524 0.00000 20 2PZ 0.00000 -0.00018 0.00000 0.00000 0.15873 21 3S -0.01412 0.00000 0.00524 0.17693 0.00000 22 3PX 0.00019 0.00000 -0.00015 0.00291 0.00000 23 3PY -0.00458 0.00000 0.00137 0.02670 0.00000 24 3PZ 0.00000 0.00309 0.00000 0.00000 0.01355 25 4XX -0.00906 0.00000 -0.00006 -0.01272 0.00000 26 4YY -0.00902 0.00000 -0.00019 -0.00150 0.00000 27 4ZZ -0.00862 0.00000 -0.00032 0.00432 0.00000 28 4XY 0.00002 0.00000 -0.00002 0.00098 0.00000 29 4XZ 0.00000 0.00002 0.00000 0.00000 0.00082 30 4YZ 0.00000 -0.00018 0.00000 0.00000 0.01882 31 3 C 1S 0.00742 -0.70212 0.70198 -0.12295 0.14186 32 2S 0.00031 -0.03570 0.03522 0.23370 -0.27347 33 2PX 0.00009 -0.00024 0.00017 0.01410 -0.01936 34 2PY 0.00019 0.00004 -0.00005 -0.02607 0.01248 35 2PZ -0.00032 0.00000 -0.00015 0.05476 0.02823 36 3S 0.00433 0.01291 -0.01114 0.19302 -0.27653 37 3PX -0.00058 0.00078 -0.00025 0.00575 -0.00748 38 3PY -0.00036 -0.00071 0.00051 0.00117 0.00198 39 3PZ 0.00228 0.00085 -0.00004 0.00730 0.00979 40 4XX -0.00014 0.00642 -0.00663 -0.00095 -0.00254 41 4YY -0.00040 0.00646 -0.00655 -0.00116 -0.00003 42 4ZZ -0.00056 0.00651 -0.00653 0.00390 0.00441 43 4XY -0.00002 -0.00001 -0.00002 -0.00098 0.00067 44 4XZ 0.00000 -0.00002 0.00001 0.00094 -0.00129 45 4YZ 0.00036 -0.00002 0.00001 -0.00308 -0.00234 46 4 H 1S -0.00010 0.00003 -0.00006 0.06203 -0.10230 47 2S 0.00022 -0.00167 0.00203 0.01079 -0.02670 48 5 H 1S -0.00019 0.00001 -0.00012 0.06500 -0.08632 49 2S -0.00043 -0.00175 0.00163 0.01059 -0.01843 50 6 H 1S -0.00014 -0.00006 -0.00006 0.07568 -0.10767 51 2S 0.00082 -0.00236 0.00189 0.01348 -0.02993 52 7 H 1S -0.00010 -0.00003 -0.00006 0.06203 0.10230 53 2S 0.00022 0.00167 0.00203 0.01079 0.02670 54 8 H 1S -0.00014 0.00006 -0.00006 0.07568 0.10767 55 2S 0.00082 0.00236 0.00189 0.01348 0.02993 56 9 H 1S -0.00019 -0.00001 -0.00012 0.06500 0.08632 57 2S -0.00043 0.00175 0.00163 0.01059 0.01843 6 7 8 9 10 O O O O O Eigenvalues -- -0.52887 -0.43951 -0.43091 -0.41236 -0.39460 1 1 C 1S 0.05498 -0.00251 0.00700 -0.00557 0.00347 2 2S -0.10958 0.00209 -0.01428 0.01112 -0.01032 3 2PX -0.00345 -0.15539 0.25483 -0.08229 0.29922 4 2PY -0.12501 0.21436 0.12922 0.30907 0.09190 5 2PZ -0.22014 -0.14423 -0.09583 0.05885 -0.06749 6 3S -0.13194 0.01999 -0.02391 -0.00972 0.00033 7 3PX -0.00480 -0.07035 0.12676 -0.03884 0.14824 8 3PY -0.04764 0.09817 0.06449 0.16137 0.04187 9 3PZ -0.08101 -0.07798 -0.05189 0.04042 -0.03682 10 4XX -0.00686 -0.01261 0.01212 -0.00283 0.01550 11 4YY -0.00353 0.01121 -0.00301 0.01273 -0.00530 12 4ZZ 0.01004 -0.00126 -0.00806 -0.00480 -0.00987 13 4XY 0.00031 -0.00465 -0.00632 -0.00527 -0.00447 14 4XZ 0.00057 0.00218 0.00542 0.00081 0.01133 15 4YZ 0.01413 0.00068 0.00471 -0.00402 0.00655 16 2 C 1S -0.14447 0.01643 0.02581 0.00000 0.00000 17 2S 0.30530 -0.02634 -0.05634 0.00000 0.00000 18 2PX -0.00459 -0.08289 0.13862 0.00000 0.00000 19 2PY 0.08628 0.10889 0.06042 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.25537 -0.03179 21 3S 0.29478 -0.06925 -0.06875 0.00000 0.00000 22 3PX 0.00323 -0.03751 0.06123 0.00000 0.00000 23 3PY 0.02167 0.02761 0.02396 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.03662 -0.01604 25 4XX -0.01047 -0.00187 0.00145 0.00000 0.00000 26 4YY -0.00787 0.01733 0.00979 0.00000 0.00000 27 4ZZ -0.00916 -0.00994 -0.00691 0.00000 0.00000 28 4XY 0.00022 -0.00843 0.01210 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00340 0.01544 30 4YZ 0.00000 0.00000 0.00000 -0.01041 0.00179 31 3 C 1S 0.05498 -0.00251 0.00700 0.00557 -0.00347 32 2S -0.10958 0.00209 -0.01428 -0.01112 0.01032 33 2PX -0.00345 -0.15539 0.25483 0.08229 -0.29922 34 2PY -0.12501 0.21436 0.12922 -0.30907 -0.09190 35 2PZ 0.22014 0.14423 0.09583 0.05885 -0.06749 36 3S -0.13194 0.01999 -0.02391 0.00972 -0.00033 37 3PX -0.00480 -0.07035 0.12676 0.03884 -0.14824 38 3PY -0.04764 0.09817 0.06449 -0.16137 -0.04187 39 3PZ 0.08101 0.07798 0.05189 0.04042 -0.03682 40 4XX -0.00686 -0.01261 0.01212 0.00283 -0.01550 41 4YY -0.00353 0.01121 -0.00301 -0.01273 0.00530 42 4ZZ 0.01004 -0.00126 -0.00806 0.00480 0.00987 43 4XY 0.00031 -0.00465 -0.00632 0.00527 0.00447 44 4XZ -0.00057 -0.00218 -0.00542 0.00081 0.01133 45 4YZ -0.01413 -0.00068 -0.00471 -0.00402 0.00655 46 4 H 1S -0.10312 -0.07884 -0.15852 0.02923 0.15822 47 2S -0.05561 -0.05346 -0.11338 0.02219 0.13327 48 5 H 1S -0.10284 0.16222 0.02568 -0.19596 0.00448 49 2S -0.06055 0.13107 0.01918 -0.14339 0.00552 50 6 H 1S -0.08127 -0.11935 0.14012 0.03395 -0.18612 51 2S -0.04435 -0.09614 0.11447 0.02724 -0.15746 52 7 H 1S -0.10312 -0.07884 -0.15852 -0.02923 -0.15822 53 2S -0.05561 -0.05346 -0.11338 -0.02219 -0.13327 54 8 H 1S -0.08127 -0.11935 0.14012 -0.03395 0.18612 55 2S -0.04435 -0.09614 0.11447 -0.02724 0.15746 56 9 H 1S -0.10284 0.16222 0.02568 0.19596 -0.00448 57 2S -0.06055 0.13107 0.01918 0.14339 -0.00552 11 12 13 14 15 O O V V V Eigenvalues -- -0.34144 -0.18918 -0.05987 0.10023 0.14045 1 1 C 1S 0.02768 -0.03207 0.00037 -0.09490 -0.10485 2 2S -0.05901 0.07218 0.00430 0.11717 0.11219 3 2PX 0.07860 -0.00696 -0.05545 0.07394 0.08681 4 2PY -0.02974 -0.12028 -0.01436 0.08687 0.03355 5 2PZ 0.32845 -0.08769 -0.00604 0.10573 0.13818 6 3S -0.12262 0.16873 -0.01803 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0.00897 0.00036 0.00244 0.00904 2 2S 0.01786 0.12289 -0.05923 -0.04371 0.10189 3 2PX -0.02563 -0.04317 -0.03086 -0.07225 -0.05387 4 2PY 0.02021 0.02815 0.05049 -0.02157 0.02973 5 2PZ 0.14332 -0.01779 0.01648 0.03754 0.07576 6 3S -0.95178 -0.31915 -0.05718 0.15109 -0.59037 7 3PX -0.19659 -0.42711 -0.27745 -0.30968 -0.06727 8 3PY -0.24046 0.35286 0.22874 -0.21188 0.15911 9 3PZ 0.41100 0.09030 -0.25116 0.17807 0.35222 10 4XX -0.18272 -0.39595 -0.45985 -0.45505 -0.25749 11 4YY 0.04123 0.37415 0.49925 0.12626 0.41885 12 4ZZ 0.13445 0.01387 -0.05544 0.35600 -0.16738 13 4XY 0.50913 0.02411 0.00067 0.28012 -0.08068 14 4XZ -0.08846 0.27895 0.34979 -0.43621 -0.51381 15 4YZ 0.07684 -0.32806 0.15892 -0.34311 -0.34984 16 2 C 1S -0.03037 -0.01398 0.00000 0.00000 -0.03663 17 2S -0.64602 0.08878 0.00000 0.00000 0.00306 18 2PX 0.01075 -0.01778 0.00000 0.00000 -0.03829 19 2PY -0.17731 0.13210 0.00000 0.00000 0.14499 20 2PZ 0.00000 0.00000 -0.20407 0.06684 0.00000 21 3S 1.72040 0.49600 0.00000 0.00000 1.06525 22 3PX 0.22525 0.41988 0.00000 0.00000 -0.08085 23 3PY 0.98111 -0.04737 0.00000 0.00000 0.41617 24 3PZ 0.00000 0.00000 0.21110 -0.18410 0.00000 25 4XX -0.56383 0.13634 0.00000 0.00000 -0.13941 26 4YY 0.51075 -0.29014 0.00000 0.00000 0.15938 27 4ZZ 0.02587 0.15385 0.00000 0.00000 -0.02286 28 4XY 0.24635 0.61809 0.00000 0.00000 -0.43949 29 4XZ 0.00000 0.00000 0.59224 0.10514 0.00000 30 4YZ 0.00000 0.00000 0.13203 0.02189 0.00000 31 3 C 1S 0.01980 0.00897 -0.00036 -0.00244 0.00904 32 2S 0.01786 0.12289 0.05923 0.04371 0.10189 33 2PX -0.02563 -0.04317 0.03086 0.07225 -0.05387 34 2PY 0.02021 0.02815 -0.05049 0.02157 0.02973 35 2PZ -0.14332 0.01779 0.01648 0.03754 -0.07576 36 3S -0.95178 -0.31915 0.05718 -0.15109 -0.59037 37 3PX -0.19659 -0.42711 0.27745 0.30968 -0.06727 38 3PY -0.24046 0.35286 -0.22874 0.21188 0.15911 39 3PZ -0.41100 -0.09030 -0.25116 0.17807 -0.35222 40 4XX -0.18272 -0.39595 0.45985 0.45505 -0.25749 41 4YY 0.04123 0.37415 -0.49925 -0.12626 0.41885 42 4ZZ 0.13445 0.01387 0.05544 -0.35600 -0.16738 43 4XY 0.50913 0.02411 -0.00067 -0.28012 -0.08068 44 4XZ 0.08846 -0.27895 0.34979 -0.43621 0.51381 45 4YZ -0.07684 0.32806 0.15892 -0.34311 0.34984 46 4 H 1S -0.21041 -0.01559 -0.22981 0.53837 -0.27679 47 2S -0.01863 0.02602 0.01199 -0.00112 0.08962 48 5 H 1S 0.28919 -0.29398 0.34875 -0.05088 -0.23198 49 2S 0.13859 -0.07364 -0.03266 -0.00090 0.09461 50 6 H 1S 0.22964 0.30421 -0.27721 -0.44322 0.31086 51 2S -0.00656 0.06537 -0.04522 0.08722 -0.07339 52 7 H 1S -0.21041 -0.01559 0.22981 -0.53837 -0.27679 53 2S -0.01863 0.02602 -0.01199 0.00112 0.08962 54 8 H 1S 0.22964 0.30421 0.27721 0.44322 0.31086 55 2S -0.00656 0.06537 0.04522 -0.08722 -0.07339 56 9 H 1S 0.28919 -0.29398 -0.34875 0.05088 -0.23198 57 2S 0.13859 -0.07364 0.03266 0.00090 0.09461 51 52 53 54 55 V V V V V Eigenvalues -- 2.33493 2.42327 2.63836 2.72499 4.07871 1 1 C 1S 0.01574 0.03834 0.04010 0.05755 -0.22145 2 2S 0.15844 0.00635 -0.01963 -0.07501 1.37672 3 2PX 0.01515 0.01922 0.01006 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0.00069 0.00054 -0.00660 48 5 H 1S -0.00000 -0.00003 0.00002 -0.00060 -0.00010 49 2S -0.00028 0.00349 -0.00002 -0.01609 -0.00089 50 6 H 1S 0.00000 -0.00031 0.00080 0.00003 -0.00040 51 2S 0.00009 -0.00165 0.00358 -0.00292 -0.00516 52 7 H 1S 0.00000 -0.00022 0.00012 0.00004 -0.00048 53 2S 0.00026 -0.00388 0.00069 0.00054 -0.00660 54 8 H 1S 0.00000 -0.00031 0.00080 0.00003 -0.00040 55 2S 0.00009 -0.00165 0.00358 -0.00292 -0.00516 56 9 H 1S -0.00000 -0.00003 0.00002 -0.00060 -0.00010 57 2S -0.00028 0.00349 -0.00002 -0.01609 -0.00089 21 22 23 24 25 21 3S 0.72115 22 3PX 0.00000 0.01188 23 3PY 0.00000 -0.00000 0.23105 24 3PZ 0.00000 -0.00000 0.00000 0.01721 25 4XX -0.00158 0.00000 0.00000 0.00000 0.00085 26 4YY -0.02520 0.00000 0.00000 0.00000 -0.00007 27 4ZZ -0.00625 0.00000 0.00000 0.00000 0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 31 3 C 1S 0.00136 0.00000 -0.00150 -0.00036 0.00000 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-0.00455 0.00075 0.00076 -0.00236 -0.00000 53 2S -0.01817 0.00133 0.00214 -0.00663 -0.00002 54 8 H 1S -0.00299 0.00311 0.00064 -0.00276 0.00000 55 2S 0.00569 0.00569 -0.00572 -0.00654 0.00021 56 9 H 1S 0.00218 0.00009 -0.00844 0.00020 0.00000 57 2S 0.03795 -0.00027 -0.04765 0.00058 0.00025 26 27 28 29 30 26 4YY 0.00320 27 4ZZ 0.00013 0.00081 28 4XY -0.00000 -0.00000 0.00044 29 4XZ -0.00000 -0.00000 0.00000 0.00053 30 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00233 31 3 C 1S -0.00002 -0.00006 0.00000 0.00000 -0.00014 32 2S 0.00065 0.00106 -0.00000 -0.00000 0.00204 33 2PX 0.00000 0.00000 0.00061 0.00109 0.00000 34 2PY -0.00017 0.00126 0.00000 -0.00000 0.00035 35 2PZ 0.00164 -0.00116 -0.00000 -0.00000 0.00339 36 3S 0.00304 0.00194 -0.00000 -0.00000 0.00133 37 3PX -0.00000 0.00000 0.00035 0.00063 0.00000 38 3PY -0.00077 0.00062 0.00000 0.00000 -0.00013 39 3PZ 0.00226 -0.00083 -0.00000 -0.00000 0.00041 40 4XX -0.00000 0.00002 0.00000 -0.00000 -0.00002 41 4YY -0.00004 -0.00011 -0.00000 -0.00000 0.00002 42 4ZZ 0.00012 0.00005 -0.00000 -0.00000 -0.00015 43 4XY 0.00000 0.00000 0.00000 0.00001 -0.00000 44 4XZ 0.00000 -0.00000 -0.00001 -0.00005 0.00000 45 4YZ -0.00005 -0.00012 0.00000 0.00000 0.00010 46 4 H 1S -0.00000 0.00010 0.00000 0.00002 -0.00001 47 2S 0.00008 0.00061 0.00001 0.00007 -0.00009 48 5 H 1S 0.00001 -0.00001 0.00000 0.00000 0.00003 49 2S -0.00084 -0.00041 0.00001 0.00001 0.00007 50 6 H 1S 0.00000 0.00004 0.00005 0.00011 0.00001 51 2S -0.00033 0.00006 0.00012 0.00028 -0.00011 52 7 H 1S -0.00000 0.00010 0.00000 0.00002 -0.00001 53 2S 0.00008 0.00061 0.00001 0.00007 -0.00009 54 8 H 1S 0.00000 0.00004 0.00005 0.00011 0.00001 55 2S -0.00033 0.00006 0.00012 0.00028 -0.00011 56 9 H 1S 0.00001 -0.00001 0.00000 0.00000 0.00003 57 2S -0.00084 -0.00041 0.00001 0.00001 0.00007 31 32 33 34 35 31 3 C 1S 2.05193 32 2S -0.01223 0.30611 33 2PX 0.00000 0.00000 0.38441 34 2PY 0.00000 0.00000 0.00000 0.39686 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.41166 36 3S -0.03539 0.25022 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10757 0.00000 -0.00000 38 3PY 0.00000 0.00000 0.00000 0.10266 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11633 40 4XX -0.00148 -0.00026 0.00000 0.00000 0.00000 41 4YY -0.00141 -0.00140 0.00000 0.00000 0.00000 42 4ZZ -0.00138 -0.00180 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00173 0.02870 0.01953 0.02102 0.05456 47 2S -0.00089 0.01446 0.01131 0.01257 0.03196 48 5 H 1S -0.00161 0.02626 0.00828 0.08455 0.00046 49 2S -0.00014 0.00386 0.00510 0.05617 0.00012 50 6 H 1S -0.00149 0.02447 0.08547 -0.00000 0.00653 51 2S 0.00012 0.00313 0.05273 -0.00001 0.00512 52 7 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 53 2S -0.00000 0.00016 -0.00001 0.00001 0.00048 54 8 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 55 2S -0.00000 0.00010 -0.00023 -0.00000 0.00028 56 9 H 1S 0.00000 -0.00001 -0.00000 0.00000 -0.00005 57 2S 0.00006 -0.00138 -0.00006 0.00071 -0.00234 36 37 38 39 40 36 3S 0.35204 37 3PX 0.00000 0.09290 38 3PY 0.00000 0.00000 0.08789 39 3PZ 0.00000 0.00000 0.00000 0.10466 40 4XX -0.00008 0.00000 0.00000 0.00000 0.00160 41 4YY -0.00217 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00034 0.00000 0.00000 0.00000 -0.00007 43 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.03701 0.01364 0.01186 0.03849 -0.00033 47 2S 0.01792 0.01215 0.01057 0.03540 -0.00057 48 5 H 1S 0.03235 0.00557 0.05358 0.00038 -0.00070 49 2S -0.01800 0.00539 0.04669 0.00009 -0.00173 50 6 H 1S 0.02946 0.06029 -0.00001 0.00439 0.00666 51 2S -0.01071 0.05733 -0.00001 0.00559 0.00546 52 7 H 1S 0.00014 -0.00001 0.00001 0.00024 0.00000 53 2S 0.00222 -0.00006 0.00004 0.00315 0.00000 54 8 H 1S 0.00005 -0.00018 0.00000 0.00012 -0.00000 55 2S 0.00004 -0.00092 0.00000 0.00125 -0.00002 56 9 H 1S -0.00096 -0.00008 -0.00046 -0.00076 0.00000 57 2S -0.00993 -0.00022 -0.00077 -0.00613 0.00000 41 42 43 44 45 41 4YY 0.00204 42 4ZZ -0.00024 0.00140 43 4XY -0.00000 0.00000 0.00032 44 4XZ 0.00000 0.00000 0.00000 0.00034 45 4YZ -0.00000 0.00000 0.00000 0.00000 0.00119 46 4 H 1S -0.00093 0.00251 0.00075 0.00130 0.00237 47 2S -0.00198 0.00322 0.00016 0.00024 0.00048 48 5 H 1S 0.00642 -0.00108 0.00097 0.00001 -0.00001 49 2S 0.00773 -0.00383 0.00023 0.00000 -0.00003 50 6 H 1S -0.00094 -0.00069 0.00000 0.00064 0.00000 51 2S -0.00184 -0.00168 0.00000 0.00015 0.00000 52 7 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 53 2S -0.00000 -0.00002 -0.00000 0.00000 0.00000 54 8 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 55 2S 0.00004 -0.00006 0.00000 0.00002 0.00000 56 9 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 57 2S 0.00020 -0.00024 0.00000 0.00001 -0.00004 46 47 48 49 50 46 4 H 1S 0.21002 47 2S 0.10079 0.12422 48 5 H 1S -0.00053 -0.00726 0.21156 49 2S -0.00909 -0.02617 0.11645 0.19850 50 6 H 1S -0.00016 -0.00371 -0.00035 -0.00602 0.20490 51 2S -0.00471 -0.01131 -0.00437 -0.00763 0.09841 52 7 H 1S -0.00000 -0.00001 -0.00000 -0.00002 0.00000 53 2S -0.00001 -0.00022 0.00000 -0.00039 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00000 55 2S -0.00000 -0.00007 0.00010 0.00150 -0.00021 56 9 H 1S -0.00000 0.00000 -0.00000 0.00161 0.00000 57 2S -0.00002 -0.00039 0.00161 0.01879 0.00002 51 52 53 54 55 51 2S 0.12669 52 7 H 1S -0.00000 0.21002 53 2S -0.00007 0.10079 0.12422 54 8 H 1S -0.00021 -0.00016 -0.00371 0.20490 55 2S -0.00148 -0.00471 -0.01131 0.09841 0.12669 56 9 H 1S 0.00010 -0.00053 -0.00726 -0.00035 -0.00437 57 2S 0.00150 -0.00909 -0.02617 -0.00602 -0.00763 56 57 56 9 H 1S 0.21156 57 2S 0.11645 0.19850 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.68488 3 2PX 0.69151 4 2PY 0.71047 5 2PZ 0.72994 6 3S 0.64045 7 3PX 0.37286 8 3PY 0.35209 9 3PZ 0.31217 10 4XX 0.00577 11 4YY 0.00665 12 4ZZ 0.00162 13 4XY 0.00260 14 4XZ 0.00253 15 4YZ 0.00899 16 2 C 1S 1.99286 17 2S 0.78470 18 2PX 0.11381 19 2PY 0.88443 20 2PZ 0.69893 21 3S 0.86920 22 3PX 0.08679 23 3PY 0.47241 24 3PZ 0.09077 25 4XX -0.01561 26 4YY -0.02554 27 4ZZ -0.00464 28 4XY 0.00272 29 4XZ 0.00486 30 4YZ 0.01650 31 3 C 1S 1.99190 32 2S 0.68488 33 2PX 0.69151 34 2PY 0.71047 35 2PZ 0.72994 36 3S 0.64045 37 3PX 0.37286 38 3PY 0.35209 39 3PZ 0.31217 40 4XX 0.00577 41 4YY 0.00665 42 4ZZ 0.00162 43 4XY 0.00260 44 4XZ 0.00253 45 4YZ 0.00899 46 4 H 1S 0.51957 47 2S 0.29915 48 5 H 1S 0.52370 49 2S 0.34497 50 6 H 1S 0.50599 51 2S 0.30609 52 7 H 1S 0.51957 53 2S 0.29915 54 8 H 1S 0.50599 55 2S 0.30609 56 9 H 1S 0.52370 57 2S 0.34497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231987 0.352792 -0.077719 0.006345 -0.022437 0.000474 2 C 0.352792 5.415890 0.352792 -0.035528 -0.030741 -0.008367 3 C -0.077719 0.352792 5.231987 0.375745 0.317093 0.330144 4 H 0.006345 -0.035528 0.375745 0.535815 -0.043059 -0.019887 5 H -0.022437 -0.030741 0.317093 -0.043059 0.642963 -0.018368 6 H 0.000474 -0.008367 0.330144 -0.019887 -0.018368 0.528411 7 H 0.375745 -0.035528 0.006345 -0.000227 -0.000415 -0.000064 8 H 0.330144 -0.008367 0.000474 -0.000064 0.001626 -0.001890 9 H 0.317093 -0.030741 -0.022437 -0.000415 0.022006 0.001626 7 8 9 1 C 0.375745 0.330144 0.317093 2 C -0.035528 -0.008367 -0.030741 3 C 0.006345 0.000474 -0.022437 4 H -0.000227 -0.000064 -0.000415 5 H -0.000415 0.001626 0.022006 6 H -0.000064 -0.001890 0.001626 7 H 0.535815 -0.019887 -0.043059 8 H -0.019887 0.528411 -0.018368 9 H -0.043059 -0.018368 0.642963 Mulliken charges: 1 1 C -0.514425 2 C 0.027798 3 C -0.514425 4 H 0.181274 5 H 0.131330 6 H 0.187922 7 H 0.181274 8 H 0.187922 9 H 0.131330 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013899 2 C 0.027798 3 C -0.013899 Electronic spatial extent (au): = 200.0349 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3824 Y= 1.6808 Z= -0.0000 Tot= 1.7237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8614 YY= -24.0951 ZZ= -18.0352 XY= 0.4165 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4692 YY= -3.7645 ZZ= 2.2954 XY= 0.4165 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7506 YYY= 7.3441 ZZZ= 0.0000 XYY= -0.6521 XXY= 0.1333 XXZ= 0.0000 XZZ= 0.2820 YZZ= -1.1954 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8457 YYYY= -64.4472 ZZZZ= -179.2764 XXXY= 1.1995 XXXZ= 0.0000 YYYX= 0.4255 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -15.1682 XXZZ= -33.7155 YYZZ= -41.0417 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5674 N-N= 6.926458300378D+01 E-N=-4.104647389615D+02 KE= 1.166634370870D+02 Symmetry A' KE= 7.536516043237D+01 Symmetry A" KE= 4.129827665467D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.206044 15.890467 2 O -10.185716 15.881634 3 O -10.185704 15.880099 4 O -0.786142 1.380390 5 O -0.697438 1.359216 6 O -0.528874 1.379587 7 O -0.439508 0.900780 8 O -0.430905 0.925769 9 O -0.412364 1.102947 10 O -0.394604 0.998547 11 O -0.341440 1.306794 12 O -0.189177 1.325488 13 V -0.059872 1.200184 14 V 0.100226 0.933538 15 V 0.140454 1.033106 16 V 0.148482 0.949187 17 V 0.152305 0.888814 18 V 0.168566 1.023511 19 V 0.185619 1.014497 20 V 0.236272 1.458024 21 V 0.330094 1.444150 22 V 0.507260 1.660634 23 V 0.516197 1.567578 24 V 0.549291 1.989986 25 V 0.604563 2.450037 26 V 0.606278 1.679958 27 V 0.627374 2.129959 28 V 0.685388 1.958890 29 V 0.726757 2.476057 30 V 0.788613 2.236973 31 V 0.839467 2.521146 32 V 0.854254 2.480531 33 V 0.866782 2.551561 34 V 0.902499 2.585009 35 V 0.909461 2.411620 36 V 0.956583 2.716183 37 V 0.959214 2.139046 38 V 1.203910 2.080354 39 V 1.375372 2.324316 40 V 1.395636 2.507145 41 V 1.459607 2.627963 42 V 1.548434 2.697695 43 V 1.777441 2.987432 44 V 1.909955 3.276842 45 V 1.984213 3.320566 46 V 1.997710 3.247126 47 V 2.139497 3.386438 48 V 2.219492 3.537635 49 V 2.224181 3.595845 50 V 2.263745 3.602003 51 V 2.334926 3.644408 52 V 2.423265 3.872635 53 V 2.638360 4.175505 54 V 2.724991 4.412088 55 V 4.078713 10.113383 56 V 4.260301 10.281757 57 V 4.354199 10.050425 Total kinetic energy from orbitals= 1.166634370870D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/426812/Gau-28946.EIn" output file "/scratch/webmo-13362/426812/Gau-28946.EOu" message file "/scratch/webmo-13362/426812/Gau-28946.EMs" fchk file "/scratch/webmo-13362/426812/Gau-28946.EFC" mat. el file "/scratch/webmo-13362/426812/Gau-28946.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/426812/Gau-28946.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 24 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 24 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 24 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 57 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 57 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 57 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 72 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 9 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 16 to matrix element file. Write BOND TYPES from file 0 offset 0 length 16 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 9 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 9 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 9 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 36 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 9 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 9 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 9 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 9 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 9 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 9 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 9 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 27 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 27 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 1653 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1653 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1653 length 1653 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1653 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 3249 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 4959 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 57 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 3249 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1653 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1653 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1653 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1653 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 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] 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: C3H6 singlet carbene Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18568 2 C 1 s Val( 2s) 1.14836 -0.21582 3 C 1 s Ryd( 3s) 0.00088 1.19646 4 C 1 s Ryd( 4s) 0.00003 4.23996 5 C 1 px Val( 2p) 1.23713 -0.10811 6 C 1 px Ryd( 3p) 0.00020 0.61015 7 C 1 py Val( 2p) 1.22359 -0.08566 8 C 1 py Ryd( 3p) 0.00220 0.65960 9 C 1 pz Val( 2p) 1.19641 -0.09088 10 C 1 pz Ryd( 3p) 0.00216 0.59527 11 C 1 dxy Ryd( 3d) 0.00039 1.86639 12 C 1 dxz Ryd( 3d) 0.00031 1.90797 13 C 1 dyz Ryd( 3d) 0.00128 2.12131 14 C 1 dx2y2 Ryd( 3d) 0.00165 2.12758 15 C 1 dz2 Ryd( 3d) 0.00127 2.04597 16 C 2 s Cor( 1s) 1.99999 -10.20593 17 C 2 s Val( 2s) 1.34982 -0.22549 18 C 2 s Ryd( 3s) 0.00361 1.05582 19 C 2 s Ryd( 4s) 0.00001 4.19108 20 C 2 px Val( 2p) 0.18844 -0.05410 21 C 2 px Ryd( 3p) 0.00077 0.62528 22 C 2 py Val( 2p) 1.45974 -0.06508 23 C 2 py Ryd( 3p) 0.00649 0.63830 24 C 2 pz Val( 2p) 0.85812 0.05736 25 C 2 pz Ryd( 3p) 0.00595 0.68988 26 C 2 dxy Ryd( 3d) 0.00041 1.84822 27 C 2 dxz Ryd( 3d) 0.00040 1.91510 28 C 2 dyz Ryd( 3d) 0.00198 2.36723 29 C 2 dx2y2 Ryd( 3d) 0.00185 1.97084 30 C 2 dz2 Ryd( 3d) 0.00054 2.18123 31 C 3 s Cor( 1s) 1.99999 -10.18568 32 C 3 s Val( 2s) 1.14836 -0.21582 33 C 3 s Ryd( 3s) 0.00088 1.19646 34 C 3 s Ryd( 4s) 0.00003 4.23996 35 C 3 px Val( 2p) 1.23713 -0.10811 36 C 3 px Ryd( 3p) 0.00020 0.61015 37 C 3 py Val( 2p) 1.22359 -0.08566 38 C 3 py Ryd( 3p) 0.00220 0.65960 39 C 3 pz Val( 2p) 1.19641 -0.09088 40 C 3 pz Ryd( 3p) 0.00216 0.59527 41 C 3 dxy Ryd( 3d) 0.00039 1.86639 42 C 3 dxz Ryd( 3d) 0.00031 1.90797 43 C 3 dyz Ryd( 3d) 0.00128 2.12131 44 C 3 dx2y2 Ryd( 3d) 0.00165 2.12758 45 C 3 dz2 Ryd( 3d) 0.00127 2.04597 46 H 4 s Val( 1s) 0.73611 0.10366 47 H 4 s Ryd( 2s) 0.00061 0.64721 48 H 5 s Val( 1s) 0.78888 0.08057 49 H 5 s Ryd( 2s) 0.00430 0.67456 50 H 6 s Val( 1s) 0.71363 0.06833 51 H 6 s Ryd( 2s) 0.00155 0.65537 52 H 7 s Val( 1s) 0.73611 0.10366 53 H 7 s Ryd( 2s) 0.00061 0.64721 54 H 8 s Val( 1s) 0.71363 0.06833 55 H 8 s Ryd( 2s) 0.00155 0.65537 56 H 9 s Val( 1s) 0.78888 0.08057 57 H 9 s Ryd( 2s) 0.00430 0.67456 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.81585 1.99999 4.80549 0.01036 6.81585 C 2 0.12188 1.99999 3.85612 0.02201 5.87812 C 3 -0.81585 1.99999 4.80549 0.01036 6.81585 H 4 0.26327 0.00000 0.73611 0.00061 0.73673 H 5 0.20681 0.00000 0.78888 0.00430 0.79319 H 6 0.28483 0.00000 0.71363 0.00155 0.71517 H 7 0.26327 0.00000 0.73611 0.00061 0.73673 H 8 0.28483 0.00000 0.71363 0.00155 0.71517 H 9 0.20681 0.00000 0.78888 0.00430 0.79319 ==================================================================== * Total * 0.00000 5.99998 17.94436 0.05566 24.00000 Natural Population --------------------------------------------------------- Core 5.99998 ( 99.9997% of 6) Valence 17.94436 ( 99.6909% of 18) Natural Minimal Basis 23.94434 ( 99.7681% of 24) Natural Rydberg Basis 0.05566 ( 0.2319% of 24) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.15)2p( 3.66) C 2 [core]2s( 1.35)2p( 2.51)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.15)2p( 3.66) H 4 1s( 0.74) H 5 1s( 0.79) H 6 1s( 0.71) H 7 1s( 0.74) H 8 1s( 0.71) H 9 1s( 0.79) 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 23.67687 0.32313 3 8 0 1 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99998 (100.000% of 6) Valence Lewis 17.67689 ( 98.205% of 18) ================== ============================= Total Lewis 23.67687 ( 98.654% of 24) ----------------------------------------------------- Valence non-Lewis 0.29419 ( 1.226% of 24) Rydberg non-Lewis 0.02894 ( 0.121% of 24) ================== ============================= Total non-Lewis 0.32313 ( 1.346% of 24) ------------------------------------------------------- (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 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.90745) LP ( 1) C 2 s( 43.75%)p 1.28( 56.17%)d 0.00( 0.07%) 0.0000 0.6610 0.0260 0.0001 0.0514 -0.0048 -0.7465 0.0430 0.0000 0.0000 0.0018 0.0000 0.0000 0.0246 0.0116 5. (1.98827) BD ( 1) C 1- C 2 ( 55.30%) 0.7436* C 1 s( 29.92%)p 2.34( 70.00%)d 0.00( 0.07%) 0.0000 0.5469 -0.0140 -0.0014 -0.0680 -0.0074 -0.4283 -0.0192 -0.7152 -0.0093 -0.0008 -0.0016 0.0222 -0.0041 0.0146 ( 44.70%) 0.6686* C 2 s( 28.21%)p 2.54( 71.64%)d 0.01( 0.15%) 0.0000 0.5301 -0.0338 -0.0002 -0.0463 -0.0013 0.4639 -0.0106 0.7046 0.0487 -0.0012 -0.0015 0.0333 -0.0186 0.0076 6. (1.97380) BD ( 1) C 1- H 7 ( 63.04%) 0.7940* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 0.4924 0.0011 0.0007 -0.4259 0.0008 -0.3904 0.0114 0.6502 -0.0036 0.0124 -0.0128 -0.0191 -0.0007 0.0112 ( 36.96%) 0.6079* H 7 s(100.00%) 1.0000 0.0009 7. (1.93013) BD ( 1) C 1- H 8 ( 63.11%) 0.7944* C 1 s( 20.27%)p 3.93( 79.64%)d 0.00( 0.09%) 0.0000 0.4501 0.0085 0.0007 0.8583 -0.0064 0.0333 0.0076 0.2417 0.0101 -0.0045 0.0065 0.0001 0.0268 -0.0129 ( 36.89%) 0.6074* H 8 s(100.00%) 1.0000 -0.0004 8. (1.99251) BD ( 1) C 1- H 9 ( 61.60%) 0.7848* C 1 s( 25.58%)p 2.91( 74.34%)d 0.00( 0.08%) 0.0000 0.5057 0.0050 0.0004 -0.2757 -0.0005 0.8134 -0.0035 -0.0746 0.0166 -0.0116 0.0025 -0.0025 -0.0211 -0.0149 ( 38.40%) 0.6197* H 9 s(100.00%) 0.9999 0.0118 9. (1.98827) BD ( 1) C 2- C 3 ( 44.70%) 0.6686* C 2 s( 28.21%)p 2.54( 71.64%)d 0.01( 0.15%) 0.0000 0.5301 -0.0338 -0.0002 -0.0463 -0.0013 0.4639 -0.0106 -0.7046 -0.0487 -0.0012 0.0015 -0.0333 -0.0186 0.0076 ( 55.30%) 0.7436* C 3 s( 29.92%)p 2.34( 70.00%)d 0.00( 0.07%) 0.0000 0.5469 -0.0140 -0.0014 -0.0680 -0.0074 -0.4283 -0.0192 0.7152 0.0093 -0.0008 0.0016 -0.0222 -0.0041 0.0146 10. (1.97380) BD ( 1) C 3- H 4 ( 63.04%) 0.7940* C 3 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 0.4924 0.0011 0.0007 -0.4259 0.0008 -0.3904 0.0114 -0.6502 0.0036 0.0124 0.0128 0.0191 -0.0007 0.0112 ( 36.96%) 0.6079* H 4 s(100.00%) 1.0000 0.0009 11. (1.99251) BD ( 1) C 3- H 5 ( 61.60%) 0.7848* C 3 s( 25.58%)p 2.91( 74.34%)d 0.00( 0.08%) 0.0000 0.5057 0.0050 0.0004 -0.2757 -0.0005 0.8134 -0.0035 0.0746 -0.0166 -0.0116 -0.0025 0.0025 -0.0211 -0.0149 ( 38.40%) 0.6197* H 5 s(100.00%) 0.9999 0.0118 12. (1.93013) BD ( 1) C 3- H 6 ( 63.11%) 0.7944* C 3 s( 20.27%)p 3.93( 79.64%)d 0.00( 0.09%) 0.0000 0.4501 0.0085 0.0007 0.8583 -0.0064 0.0333 0.0076 -0.2417 -0.0101 -0.0045 -0.0065 -0.0001 0.0268 -0.0129 ( 36.89%) 0.6074* H 6 s(100.00%) 1.0000 -0.0004 ---------------- non-Lewis ---------------------------------------------------- 13. (0.18196) LV ( 1) C 2 s( 0.02%)p99.99( 99.75%)d 8.95( 0.22%) 0.0000 0.0157 -0.0017 -0.0001 0.9934 0.0622 0.0815 -0.0092 0.0000 0.0000 0.0466 0.0000 0.0000 0.0046 -0.0057 14. (0.00496) BD*( 1) C 1- C 2 ( 44.70%) 0.6686* C 1 s( 29.92%)p 2.34( 70.00%)d 0.00( 0.07%) 0.0000 -0.5469 0.0140 0.0014 0.0680 0.0074 0.4283 0.0192 0.7152 0.0093 0.0008 0.0016 -0.0222 0.0041 -0.0146 ( 55.30%) -0.7436* C 2 s( 28.21%)p 2.54( 71.64%)d 0.01( 0.15%) 0.0000 -0.5301 0.0338 0.0002 0.0463 0.0013 -0.4639 0.0106 -0.7046 -0.0487 0.0012 0.0015 -0.0333 0.0186 -0.0076 15. (0.01047) BD*( 1) C 1- H 7 ( 36.96%) 0.6079* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 -0.4924 -0.0011 -0.0007 0.4259 -0.0008 0.3904 -0.0114 -0.6502 0.0036 -0.0124 0.0128 0.0191 0.0007 -0.0112 ( 63.04%) -0.7940* H 7 s(100.00%) -1.0000 -0.0009 16. (0.00239) BD*( 1) C 1- H 8 ( 36.89%) 0.6074* C 1 s( 20.27%)p 3.93( 79.64%)d 0.00( 0.09%) 0.0000 -0.4501 -0.0085 -0.0007 -0.8583 0.0064 -0.0333 -0.0076 -0.2417 -0.0101 0.0045 -0.0065 -0.0001 -0.0268 0.0129 ( 63.11%) -0.7944* H 8 s(100.00%) -1.0000 0.0004 17. (0.03829) BD*( 1) C 1- H 9 ( 38.40%) 0.6197* C 1 s( 25.58%)p 2.91( 74.34%)d 0.00( 0.08%) 0.0000 -0.5057 -0.0050 -0.0004 0.2757 0.0005 -0.8134 0.0035 0.0746 -0.0166 0.0116 -0.0025 0.0025 0.0211 0.0149 ( 61.60%) -0.7848* H 9 s(100.00%) -0.9999 -0.0118 18. (0.00496) BD*( 1) C 2- C 3 ( 55.30%) 0.7436* C 2 s( 28.21%)p 2.54( 71.64%)d 0.01( 0.15%) 0.0000 0.5301 -0.0338 -0.0002 -0.0463 -0.0013 0.4639 -0.0106 -0.7046 -0.0487 -0.0012 0.0015 -0.0333 -0.0186 0.0076 ( 44.70%) -0.6686* C 3 s( 29.92%)p 2.34( 70.00%)d 0.00( 0.07%) 0.0000 0.5469 -0.0140 -0.0014 -0.0680 -0.0074 -0.4283 -0.0192 0.7152 0.0093 -0.0008 0.0016 -0.0222 -0.0041 0.0146 19. (0.01047) BD*( 1) C 3- H 4 ( 36.96%) 0.6079* C 3 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 -0.4924 -0.0011 -0.0007 0.4259 -0.0008 0.3904 -0.0114 0.6502 -0.0036 -0.0124 -0.0128 -0.0191 0.0007 -0.0112 ( 63.04%) -0.7940* H 4 s(100.00%) -1.0000 -0.0009 20. (0.03829) BD*( 1) C 3- H 5 ( 38.40%) 0.6197* C 3 s( 25.58%)p 2.91( 74.34%)d 0.00( 0.08%) 0.0000 -0.5057 -0.0050 -0.0004 0.2757 0.0005 -0.8134 0.0035 -0.0746 0.0166 0.0116 0.0025 -0.0025 0.0211 0.0149 ( 61.60%) -0.7848* H 5 s(100.00%) -0.9999 -0.0118 21. (0.00239) BD*( 1) C 3- H 6 ( 36.89%) 0.6074* C 3 s( 20.27%)p 3.93( 79.64%)d 0.00( 0.09%) 0.0000 -0.4501 -0.0085 -0.0007 -0.8583 0.0064 -0.0333 -0.0076 0.2417 0.0101 0.0045 0.0065 0.0001 -0.0268 0.0129 ( 63.11%) -0.7944* H 6 s(100.00%) -1.0000 0.0004 22. (0.00328) RY ( 1) C 1 s( 16.79%)p 3.38( 56.68%)d 1.58( 26.53%) 0.0000 -0.0048 0.4093 -0.0197 -0.0065 0.0765 -0.0299 -0.1643 0.0032 0.7301 -0.0701 0.0163 0.2701 -0.2339 -0.3640 23. (0.00159) RY ( 2) C 1 s( 1.65%)p53.40( 88.25%)d 6.11( 10.09%) 0.0000 0.0030 -0.0087 0.1282 -0.0011 0.0650 -0.0091 0.9370 -0.0181 -0.0034 -0.0289 -0.0157 0.1035 -0.1990 -0.2226 24. (0.00013) RY ( 3) C 1 s( 9.68%)p 5.23( 50.63%)d 4.10( 39.70%) 0.0000 -0.0025 0.3093 -0.0330 -0.0153 -0.6678 0.0015 0.1835 -0.0074 0.1625 0.1182 0.5101 -0.0722 0.2408 0.2442 25. (0.00002) RY ( 4) C 1 s( 62.04%)p 0.27( 16.85%)d 0.34( 21.11%) 26. (0.00001) RY ( 5) C 1 s( 3.09%)p 7.86( 24.29%)d23.50( 72.62%) 27. (0.00000) RY ( 6) C 1 s( 0.79%)p 1.51( 1.19%)d99.99( 98.02%) 28. (0.00000) RY ( 7) C 1 s( 54.86%)p 0.11( 5.95%)d 0.71( 39.19%) 29. (0.00000) RY ( 8) C 1 s( 0.78%)p38.94( 30.31%)d88.54( 68.91%) 30. (0.00000) RY ( 9) C 1 s( 25.69%)p 0.84( 21.52%)d 2.05( 52.79%) 31. (0.00000) RY (10) C 1 s( 24.61%)p 0.19( 4.68%)d 2.87( 70.71%) 32. (0.00322) RY ( 1) C 2 s( 7.75%)p11.11( 86.11%)d 0.79( 6.14%) 0.0000 -0.0078 0.2779 -0.0151 0.0096 -0.0583 0.0498 0.9247 0.0000 0.0000 -0.0328 0.0000 0.0000 -0.1176 -0.2156 33. (0.00189) RY ( 2) C 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0662 0.9961 0.0000 0.0250 -0.0533 0.0000 0.0000 34. (0.00039) RY ( 3) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0220 0.0000 0.9982 0.0557 0.0000 0.0000 35. (0.00016) RY ( 4) C 2 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0507 0.0513 0.0000 -0.0544 0.9959 0.0000 0.0000 36. (0.00005) RY ( 5) C 2 s( 16.04%)p 1.46( 23.42%)d 3.77( 60.54%) 37. (0.00000) RY ( 6) C 2 s( 83.93%)p 0.13( 10.57%)d 0.07( 5.50%) 38. (0.00000) RY ( 7) C 2 s( 0.21%)p 2.83( 0.60%)d99.99( 99.18%) 39. (0.00000) RY ( 8) C 2 s( 3.86%)p18.12( 69.92%)d 6.80( 26.22%) 40. (0.00000) RY ( 9) C 2 s( 24.76%)p 0.37( 9.06%)d 2.67( 66.17%) 41. (0.00000) RY (10) C 2 s( 63.24%)p 0.01( 0.90%)d 0.57( 35.86%) 42. (0.00328) RY ( 1) C 3 s( 16.79%)p 3.38( 56.68%)d 1.58( 26.53%) 0.0000 -0.0048 0.4093 -0.0197 -0.0065 0.0765 -0.0299 -0.1643 -0.0032 -0.7301 -0.0701 -0.0163 -0.2701 -0.2339 -0.3640 43. (0.00159) RY ( 2) C 3 s( 1.65%)p53.40( 88.25%)d 6.11( 10.09%) 0.0000 0.0030 -0.0087 0.1282 -0.0011 0.0650 -0.0091 0.9370 0.0181 0.0034 -0.0289 0.0157 -0.1035 -0.1990 -0.2226 44. (0.00013) RY ( 3) C 3 s( 9.68%)p 5.23( 50.63%)d 4.10( 39.70%) 0.0000 -0.0025 0.3093 -0.0330 -0.0153 -0.6678 0.0015 0.1835 0.0074 -0.1625 0.1182 -0.5101 0.0722 0.2408 0.2442 45. (0.00002) RY ( 4) C 3 s( 62.04%)p 0.27( 16.85%)d 0.34( 21.11%) 46. (0.00001) RY ( 5) C 3 s( 3.09%)p 7.86( 24.29%)d23.50( 72.62%) 47. (0.00000) RY ( 6) C 3 s( 0.79%)p 1.51( 1.19%)d99.99( 98.02%) 48. (0.00000) RY ( 7) C 3 s( 54.86%)p 0.11( 5.95%)d 0.71( 39.19%) 49. (0.00000) RY ( 8) C 3 s( 0.78%)p38.94( 30.31%)d88.54( 68.91%) 50. (0.00000) RY ( 9) C 3 s( 25.69%)p 0.84( 21.52%)d 2.05( 52.79%) 51. (0.00000) RY (10) C 3 s( 24.61%)p 0.19( 4.68%)d 2.87( 70.71%) 52. (0.00061) RY ( 1) H 4 s(100.00%) -0.0009 1.0000 53. (0.00441) RY ( 1) H 5 s(100.00%) -0.0118 0.9999 54. (0.00155) RY ( 1) H 6 s(100.00%) 0.0004 1.0000 55. (0.00061) RY ( 1) H 7 s(100.00%) -0.0009 1.0000 56. (0.00155) RY ( 1) H 8 s(100.00%) 0.0004 1.0000 57. (0.00441) RY ( 1) H 9 s(100.00%) -0.0118 0.9999 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) C 2 -- -- 90.0 274.3 -- -- -- -- 5. BD ( 1) C 1- C 2 146.4 270.0 147.5 263.5 3.7 33.0 95.1 2.9 6. BD ( 1) C 1- H 7 40.2 225.7 41.2 224.1 1.4 -- -- -- 7. BD ( 1) C 1- H 8 75.3 359.9 74.6 1.3 1.5 -- -- -- 8. BD ( 1) C 1- H 9 93.2 107.1 94.1 108.0 1.2 -- -- -- 9. BD ( 1) C 2- C 3 146.4 90.0 147.0 95.1 2.9 32.5 263.5 3.7 10. BD ( 1) C 3- H 4 139.8 225.7 138.8 224.1 1.4 -- -- -- 11. BD ( 1) C 3- H 5 86.8 107.1 85.9 108.0 1.2 -- -- -- 12. BD ( 1) C 3- H 6 104.7 359.9 105.4 1.3 1.5 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) C 2 15. BD*( 1) C 1- H 7 1.30 0.67 0.026 4. LP ( 1) C 2 17. BD*( 1) C 1- H 9 8.18 0.65 0.065 4. LP ( 1) C 2 19. BD*( 1) C 3- H 4 1.30 0.67 0.026 4. LP ( 1) C 2 20. BD*( 1) C 3- H 5 8.18 0.65 0.065 4. LP ( 1) C 2 22. RY ( 1) C 1 1.07 1.35 0.034 4. LP ( 1) C 2 42. RY ( 1) C 3 1.07 1.35 0.034 5. BD ( 1) C 1- C 2 15. BD*( 1) C 1- H 7 0.53 0.99 0.020 5. BD ( 1) C 1- C 2 16. BD*( 1) C 1- H 8 0.60 0.95 0.021 5. BD ( 1) C 1- C 2 19. BD*( 1) C 3- H 4 1.84 0.99 0.038 5. BD ( 1) C 1- C 2 42. RY ( 1) C 3 1.24 1.67 0.041 5. BD ( 1) C 1- C 2 43. RY ( 2) C 3 0.55 1.37 0.024 5. BD ( 1) C 1- C 2 56. RY ( 1) H 8 0.59 1.20 0.024 6. BD ( 1) C 1- H 7 13. LV ( 1) C 2 3.72 0.43 0.036 6. BD ( 1) C 1- H 7 18. BD*( 1) C 2- C 3 1.46 0.92 0.033 6. BD ( 1) C 1- H 7 32. RY ( 1) C 2 0.72 1.17 0.026 7. BD ( 1) C 1- H 8 13. LV ( 1) C 2 16.62 0.43 0.075 8. BD ( 1) C 1- H 9 13. LV ( 1) C 2 0.77 0.43 0.016 8. BD ( 1) C 1- H 9 33. RY ( 2) C 2 0.79 1.16 0.027 9. BD ( 1) C 2- C 3 15. BD*( 1) C 1- H 7 1.84 0.99 0.038 9. BD ( 1) C 2- C 3 19. BD*( 1) C 3- H 4 0.53 0.99 0.020 9. BD ( 1) C 2- C 3 21. BD*( 1) C 3- H 6 0.60 0.95 0.021 9. BD ( 1) C 2- C 3 22. RY ( 1) C 1 1.24 1.67 0.041 9. BD ( 1) C 2- C 3 23. RY ( 2) C 1 0.55 1.37 0.024 9. BD ( 1) C 2- C 3 54. RY ( 1) H 6 0.59 1.20 0.024 10. BD ( 1) C 3- H 4 13. LV ( 1) C 2 3.72 0.43 0.036 10. BD ( 1) C 3- H 4 14. BD*( 1) C 1- C 2 1.46 0.92 0.033 10. BD ( 1) C 3- H 4 32. RY ( 1) C 2 0.72 1.17 0.026 11. BD ( 1) C 3- H 5 13. LV ( 1) C 2 0.77 0.43 0.016 11. BD ( 1) C 3- H 5 33. RY ( 2) C 2 0.79 1.16 0.027 12. BD ( 1) C 3- H 6 13. LV ( 1) C 2 16.62 0.43 0.075 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C3H6) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18568 2. CR ( 1) C 2 1.99999 -10.20593 3. CR ( 1) C 3 1.99999 -10.18568 4. LP ( 1) C 2 1.90745 -0.22061 17(v),20(v),15(v),19(v) 22(v),42(v) 5. BD ( 1) C 1- C 2 1.98827 -0.54121 19(v),42(v),16(g),56(v) 43(v),15(g) 6. BD ( 1) C 1- H 7 1.97380 -0.47202 13(v),18(v),32(v) 7. BD ( 1) C 1- H 8 1.93013 -0.47074 13(v) 8. BD ( 1) C 1- H 9 1.99251 -0.47467 33(v),13(v) 9. BD ( 1) C 2- C 3 1.98827 -0.54121 15(v),22(v),21(g),54(v) 23(v),19(g) 10. BD ( 1) C 3- H 4 1.97380 -0.47202 13(v),14(v),32(v) 11. BD ( 1) C 3- H 5 1.99251 -0.47467 33(v),13(v) 12. BD ( 1) C 3- H 6 1.93013 -0.47074 13(v) ------ non-Lewis ---------------------------------- 13. LV ( 1) C 2 0.18196 -0.04145 14. BD*( 1) C 1- C 2 0.00496 0.45236 15. BD*( 1) C 1- H 7 0.01047 0.45110 16. BD*( 1) C 1- H 8 0.00239 0.40562 17. BD*( 1) C 1- H 9 0.03829 0.43362 18. BD*( 1) C 2- C 3 0.00496 0.45236 19. BD*( 1) C 3- H 4 0.01047 0.45110 20. BD*( 1) C 3- H 5 0.03829 0.43362 21. BD*( 1) C 3- H 6 0.00239 0.40562 22. RY ( 1) C 1 0.00328 1.12741 23. RY ( 2) C 1 0.00159 0.82412 24. RY ( 3) C 1 0.00013 1.23700 25. RY ( 4) C 1 0.00002 1.35340 26. RY ( 5) C 1 0.00001 1.65884 27. RY ( 6) C 1 0.00000 1.88480 28. RY ( 7) C 1 0.00000 3.16307 29. RY ( 8) C 1 0.00000 1.58148 30. RY ( 9) C 1 0.00000 2.19189 31. RY (10) C 1 0.00000 2.33015 32. RY ( 1) C 2 0.00322 0.70261 33. RY ( 2) C 2 0.00189 0.68973 34. RY ( 3) C 2 0.00039 1.91673 35. RY ( 4) C 2 0.00016 2.34758 36. RY ( 5) C 2 0.00005 2.11828 37. RY ( 6) C 2 0.00000 1.52687 38. RY ( 7) C 2 0.00000 1.85608 39. RY ( 8) C 2 0.00000 1.09130 40. RY ( 9) C 2 0.00000 1.98760 41. RY (10) C 2 0.00000 3.20775 42. RY ( 1) C 3 0.00328 1.12741 43. RY ( 2) C 3 0.00159 0.82412 44. RY ( 3) C 3 0.00013 1.23700 45. RY ( 4) C 3 0.00002 1.35340 46. RY ( 5) C 3 0.00001 1.65884 47. RY ( 6) C 3 0.00000 1.88480 48. RY ( 7) C 3 0.00000 3.16307 49. RY ( 8) C 3 0.00000 1.58148 50. RY ( 9) C 3 0.00000 2.19189 51. RY (10) C 3 0.00000 2.33015 52. RY ( 1) H 4 0.00061 0.64670 53. RY ( 1) H 5 0.00441 0.66794 54. RY ( 1) H 6 0.00155 0.65560 55. RY ( 1) H 7 0.00061 0.64670 56. RY ( 1) H 8 0.00155 0.65560 57. RY ( 1) H 9 0.00441 0.66794 ------------------------------- Total Lewis 23.67687 ( 98.6536%) Valence non-Lewis 0.29419 ( 1.2258%) Rydberg non-Lewis 0.02894 ( 0.1206%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 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 0.07540879 1 1 0 12 0 1.000 1.000 2 9/9 0.07096635 9 16 -2 0 0 0.207 0.124 QPNRT(9/9): D(0)=0.07540879; D(w)=0.07096635; dbmax=0.207; dbrms=0.124 Timing(sec): search=0.05; Gram matrix=0.00; minimize=0.00; other=0.11 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 ---- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 1 1 1 2. C 1 1 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 4. H 0 0 1 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 7. H 1 0 0 0 0 0 0 0 0 8. H 1 0 0 0 0 0 0 0 0 9. H 1 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 55.16 2 10.90 C 1- C 2, ( C 1- H 8) 3 10.90 C 2- C 3, ( C 3- H 6) 4 6.33 C 1- C 2, ( C 1- H 9), ( C 2), H 9 5 6.33 C 2- C 3, ( C 3- H 5), ( C 2), H 5 6 3.47 C 1- C 2, ( C 1- H 7) 7 3.47 C 2- C 3, ( C 3- H 4) 8 1.71 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 9 1.71 C 1- C 2, ( C 1- H 7), ( C 2- C 3), H 7 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.2071 0.0000 0.0000 0.0000 0.0000 0.9482 0.8910 0.9367 c --- 0.9198 0.0000 0.0000 0.0000 0.0000 0.7009 0.6574 0.7194 i --- 0.2873 0.0000 0.0000 0.0000 0.0000 0.2473 0.2336 0.2172 2. C t 1.2071 0.8733 1.2071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9198 --- 0.9198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2873 --- 0.2873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.2071 0.0000 0.9482 0.9367 0.8910 0.0000 0.0000 0.0000 c 0.0000 0.9198 --- 0.7009 0.7194 0.6574 0.0000 0.0000 0.0000 i 0.0000 0.2873 --- 0.2473 0.2172 0.2336 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9482 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7009 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2473 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9367 0.0000 0.0633 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7194 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2172 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.8910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6574 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2336 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.9482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 0.0000 0.0000 c 0.7009 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2473 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.8910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.9367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0633 c 0.7194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.2172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9829 2.9976 0.9853 7.9658 2. C 2.4141 1.8396 0.5745 6.5750 3. C 3.9829 2.9976 0.9853 7.9658 4. H 0.9482 0.7009 0.2473 1.9306 5. H 0.9367 0.7194 0.2172 2.0000 6. H 0.8910 0.6574 0.2336 1.7819 7. H 0.9482 0.7009 0.2473 1.9306 8. H 0.8910 0.6574 0.2336 1.7819 9. H 0.9367 0.7194 0.2172 2.0000 $NRTSTR STR ! Wgt=55.16%; rhoNL=0.32313; D(0)=0.07541 LONE 2 1 END BOND S 1 2 S 1 7 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=10.90%; rhoNL=0.96134; D(0)=0.12993 LONE 2 1 END BOND D 1 2 S 1 7 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=10.90%; rhoNL=0.96134; D(0)=0.12993 LONE 2 1 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 3 4 S 3 5 END END STR ! Wgt=6.33%; rhoNL=1.62601; D(0)=0.16895 LONE 9 1 END BOND D 1 2 S 1 7 S 1 8 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=6.33%; rhoNL=1.62601; D(0)=0.16895 LONE 5 1 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 3 4 S 3 6 END END STR ! Wgt=3.47%; rhoNL=1.02481; D(0)=0.13415 LONE 2 1 END BOND D 1 2 S 1 8 S 1 9 S 2 3 S 3 4 S 3 5 S 3 6 END END STR ! Wgt=3.47%; rhoNL=1.02481; D(0)=0.13415 LONE 2 1 END BOND S 1 2 S 1 7 S 1 8 S 1 9 D 2 3 S 3 5 S 3 6 END END STR ! Wgt=1.71%; rhoNL=2.26003; D(0)=0.19917 LONE 2 1 4 1 END BOND S 1 7 S 1 8 S 1 9 D 2 3 S 3 5 S 3 6 END END STR ! Wgt=1.71%; rhoNL=2.26003; D(0)=0.19917 LONE 2 1 7 1 END BOND D 1 2 S 1 8 S 1 9 S 3 4 S 3 5 S 3 6 END END $END NBO analysis completed in 0.33 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 51512923 words (393.01 MB) Maximum scratch memory used by G16NBO was 13451 words (0.10 MB) Opening RunExU unformatted file "/scratch/webmo-13362/426812/Gau-28946.EUF" Read unf file /scratch/webmo-13362/426812/Gau-28946.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C3H6 singlet carbene Cs NAtoms= 9 NBasis= 57 NBsUse= 57 ICharg= 0 Multip= 1 NE= 24 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= 9 LenBuf= 2048 NRI=1 N= 9 Recovered energy= -117.796816677 dipole= 0.150429434482 0.661279987920 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C3H6\BESSELMAN\27-Oct-2019\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C3 H6 singlet carbene Cs\\0,1\C\C,1,1.481308165\C,2,1.481308165,1,112.706 9522\H,3,1.097324257,2,112.2929282,1,-150.8376863,0\H,3,1.106119286,2, 118.8283359,1,-19.6329121,0\H,3,1.108186231,2,102.1218621,1,98.3866035 7,0\H,1,1.097324257,2,112.2929282,3,150.8376863,0\H,1,1.108186231,2,10 2.1218621,3,-98.38660357,0\H,1,1.106119286,2,118.8283359,3,19.6329121, 0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-117.7968167\RMSD=9.437e-09\ Dipole=0.5504968,0.1504294,-0.3663939\Quadrupole=-1.4157258,1.0922952, 0.3234306,0.2578103,2.0780853,-0.1715907\PG=CS [SG(C1),X(C2H6)]\\@ The archive entry for this job was punched. It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 7.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 27 05:24:55 2019.