Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/442733/Gau-26434.inp" -scrdir="/scratch/webmo-13362/442733/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26435. 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 16-Jan-2020 ****************************************** ------------------------------------------------------------------ #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; -------------------- CH2F2 difluromethane -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C F 1 B1 F 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.36075 B2 1.36075 B3 1.09573 B4 1.09573 A1 109.10857 A2 108.85176 A3 108.85176 D1 118.66166 D2 -118.66166 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.360749 3 9 0 1.285772 0.000000 -0.445454 4 1 0 -0.497361 -0.909894 -0.354054 5 1 0 -0.497361 0.909894 -0.354054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.360749 0.000000 3 F 1.360749 2.217110 0.000000 4 H 1.095732 2.003952 2.003952 0.000000 5 H 1.095732 2.003952 2.003952 1.819788 0.000000 Stoichiometry CH2F2 Framework group C2V[C2(C),SGV(F2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.499366 2 9 0 0.000000 1.108555 -0.289775 3 9 0 -0.000000 -1.108555 -0.289775 4 1 0 0.909894 -0.000000 1.109876 5 1 0 -0.909894 0.000000 1.109876 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6151844 10.4497411 9.1535499 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 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+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 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+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 **** There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 76.9252727715 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 49 RedAO= T EigKep= 4.48D-03 NBF= 21 5 9 14 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 9 14 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1628100. 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) = -238.973200798 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.69902 -24.69902 -10.34282 -1.24101 -1.18557 Alpha occ. eigenvalues -- -0.70166 -0.54150 -0.53668 -0.53128 -0.40954 Alpha occ. eigenvalues -- -0.40187 -0.39062 -0.33753 Alpha virt. eigenvalues -- 0.10730 0.12982 0.15582 0.17211 0.48348 Alpha virt. eigenvalues -- 0.49471 0.59930 0.74441 0.79789 0.87045 Alpha virt. eigenvalues -- 1.08410 1.11226 1.17056 1.17137 1.34653 Alpha virt. eigenvalues -- 1.39083 1.43492 1.44673 1.65445 1.75550 Alpha virt. eigenvalues -- 1.76614 1.80461 1.85699 1.99127 2.00915 Alpha virt. eigenvalues -- 2.03948 2.16042 2.16089 2.43344 2.43816 Alpha virt. eigenvalues -- 2.63514 2.98279 2.99812 4.00565 4.23103 Alpha virt. eigenvalues -- 4.32703 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -24.69902 -24.69902 -10.34282 -1.24101 -1.18557 1 1 C 1S 0.00000 0.00000 0.99301 -0.08450 0.00000 2 2S 0.00032 0.00000 0.04757 0.15850 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00072 0.00000 0.00000 0.13523 5 2PZ -0.00063 0.00000 -0.00146 -0.08073 0.00000 6 3S -0.00103 0.00000 -0.01008 0.04404 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00062 0.00000 0.00000 0.01144 9 3PZ 0.00041 0.00000 -0.00085 0.00357 0.00000 10 4XX -0.00003 0.00000 -0.00900 -0.01318 0.00000 11 4YY 0.00055 0.00000 -0.00819 0.01067 0.00000 12 4ZZ 0.00031 0.00000 -0.00855 -0.00032 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00038 0.00000 0.00000 -0.02803 16 2 F 1S 0.70216 0.70215 -0.00011 -0.15073 -0.16243 17 2S 0.01397 0.01384 -0.00020 0.33613 0.36738 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00043 -0.00041 -0.00005 -0.06528 -0.04456 20 2PZ 0.00032 0.00030 0.00004 0.04016 0.04071 21 3S 0.01059 0.01081 0.00116 0.31142 0.33541 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00030 0.00015 0.00086 -0.03542 -0.01842 24 3PZ -0.00020 -0.00013 -0.00054 0.02159 0.01813 25 4XX -0.00558 -0.00569 -0.00005 0.00462 0.00710 26 4YY -0.00592 -0.00580 -0.00077 0.01677 0.01302 27 4ZZ -0.00573 -0.00577 -0.00033 0.01000 0.01118 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 0.00019 0.00018 0.00057 -0.00910 -0.00555 31 3 F 1S 0.70216 -0.70215 -0.00011 -0.15073 0.16243 32 2S 0.01397 -0.01384 -0.00020 0.33613 -0.36738 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00043 -0.00041 0.00005 0.06528 -0.04456 35 2PZ 0.00032 -0.00030 0.00004 0.04016 -0.04071 36 3S 0.01059 -0.01081 0.00116 0.31142 -0.33541 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00030 0.00015 -0.00086 0.03542 -0.01842 39 3PZ -0.00020 0.00013 -0.00054 0.02159 -0.01813 40 4XX -0.00558 0.00569 -0.00005 0.00462 -0.00710 41 4YY -0.00592 0.00580 -0.00077 0.01677 -0.01302 42 4ZZ -0.00573 0.00577 -0.00033 0.01000 -0.01118 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00019 0.00018 -0.00057 0.00910 -0.00555 46 4 H 1S 0.00005 0.00000 -0.00022 0.02176 0.00000 47 2S -0.00007 0.00000 0.00240 0.00167 0.00000 48 5 H 1S 0.00005 0.00000 -0.00022 0.02176 0.00000 49 2S -0.00007 0.00000 0.00240 0.00167 0.00000 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -0.70166 -0.54150 -0.53668 -0.53128 -0.40954 1 1 C 1S -0.17357 0.00000 -0.00956 0.00000 0.00000 2 2S 0.38143 0.00000 0.00717 0.00000 0.00000 3 2PX 0.00000 0.39519 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.34067 0.00000 5 2PZ 0.08062 0.00000 0.36200 0.00000 0.00000 6 3S 0.27805 0.00000 0.05203 0.00000 0.00000 7 3PX 0.00000 0.17244 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09370 0.00000 9 3PZ 0.06063 0.00000 0.12452 0.00000 0.00000 10 4XX 0.00688 0.00000 0.02059 0.00000 0.00000 11 4YY -0.01350 0.00000 -0.00846 0.00000 0.00000 12 4ZZ -0.00682 0.00000 -0.01523 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.03033 14 4XZ 0.00000 0.00727 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02908 0.00000 16 2 F 1S 0.06844 0.00000 -0.02910 0.04486 0.00000 17 2S -0.14407 0.00000 0.04451 -0.06904 0.00000 18 2PX 0.00000 0.27372 0.00000 0.00000 0.47519 19 2PY -0.15139 0.00000 0.33853 -0.25303 0.00000 20 2PZ 0.13585 0.00000 0.04105 0.31214 0.00000 21 3S -0.22901 0.00000 0.13974 -0.22104 0.00000 22 3PX 0.00000 0.16868 0.00000 0.00000 0.33718 23 3PY -0.09094 0.00000 0.20725 -0.14415 0.00000 24 3PZ 0.07677 0.00000 0.03634 0.18421 0.00000 25 4XX 0.00093 0.00000 -0.00545 0.00858 0.00000 26 4YY 0.01184 0.00000 -0.02495 0.01515 0.00000 27 4ZZ 0.00816 0.00000 0.00107 0.02048 0.00000 28 4XY 0.00000 -0.01308 0.00000 0.00000 -0.01264 29 4XZ 0.00000 0.00943 0.00000 0.00000 0.01161 30 4YZ -0.01217 0.00000 0.00141 -0.01075 0.00000 31 3 F 1S 0.06844 0.00000 -0.02910 -0.04486 0.00000 32 2S -0.14407 0.00000 0.04451 0.06904 0.00000 33 2PX 0.00000 0.27372 0.00000 0.00000 -0.47519 34 2PY 0.15139 0.00000 -0.33853 -0.25303 0.00000 35 2PZ 0.13585 0.00000 0.04105 -0.31214 0.00000 36 3S -0.22901 0.00000 0.13974 0.22104 0.00000 37 3PX 0.00000 0.16868 0.00000 0.00000 -0.33718 38 3PY 0.09094 0.00000 -0.20725 -0.14415 0.00000 39 3PZ 0.07677 0.00000 0.03634 -0.18421 0.00000 40 4XX 0.00093 0.00000 -0.00545 -0.00858 0.00000 41 4YY 0.01184 0.00000 -0.02495 -0.01515 0.00000 42 4ZZ 0.00816 0.00000 0.00107 -0.02048 0.00000 43 4XY 0.00000 0.01308 0.00000 0.00000 -0.01264 44 4XZ 0.00000 0.00943 0.00000 0.00000 -0.01161 45 4YZ 0.01217 0.00000 -0.00141 -0.01075 0.00000 46 4 H 1S 0.14471 0.15711 0.11026 0.00000 0.00000 47 2S 0.03613 0.08856 0.07203 0.00000 0.00000 48 5 H 1S 0.14471 -0.15711 0.11026 0.00000 0.00000 49 2S 0.03613 -0.08856 0.07203 0.00000 0.00000 11 12 13 14 15 (A1)--O (B2)--O (B1)--O (A1)--V (B2)--V Eigenvalues -- -0.40187 -0.39062 -0.33753 0.10730 0.12982 1 1 C 1S 0.02595 0.00000 0.00000 -0.10436 0.00000 2 2S -0.04735 0.00000 0.00000 0.18085 0.00000 3 2PX 0.00000 0.00000 -0.30221 0.00000 0.00000 4 2PY 0.00000 -0.02691 0.00000 0.00000 0.50080 5 2PZ -0.17452 0.00000 0.00000 0.35310 0.00000 6 3S -0.09583 0.00000 0.00000 1.69350 0.00000 7 3PX 0.00000 0.00000 0.01279 0.00000 0.00000 8 3PY 0.00000 0.10105 0.00000 0.00000 1.16557 9 3PZ 0.01082 0.00000 0.00000 0.88381 0.00000 10 4XX -0.01797 0.00000 0.00000 -0.02080 0.00000 11 4YY 0.04156 0.00000 0.00000 -0.00810 0.00000 12 4ZZ -0.02378 0.00000 0.00000 -0.00143 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03971 0.00000 0.00000 15 4YZ 0.00000 0.02230 0.00000 0.00000 0.03203 16 2 F 1S -0.00033 0.00285 0.00000 -0.00926 0.06146 17 2S 0.00617 -0.00361 0.00000 0.03413 -0.05230 18 2PX 0.00000 0.00000 0.38088 0.00000 0.00000 19 2PY 0.06511 0.38616 0.00000 -0.03138 0.09809 20 2PZ 0.43338 0.29520 0.00000 -0.05192 -0.24316 21 3S 0.01280 -0.04182 0.00000 0.05218 -0.71283 22 3PX 0.00000 0.00000 0.27038 0.00000 0.00000 23 3PY 0.04914 0.27025 0.00000 -0.07172 0.19295 24 3PZ 0.31167 0.19262 0.00000 -0.08475 -0.33536 25 4XX -0.00019 0.00140 0.00000 -0.00319 0.03584 26 4YY -0.00477 -0.01254 0.00000 0.01164 0.02965 27 4ZZ 0.01258 0.01343 0.00000 0.01101 0.04118 28 4XY 0.00000 0.00000 -0.00548 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00063 0.00000 0.00000 30 4YZ -0.00994 0.00188 0.00000 -0.00525 0.00630 31 3 F 1S -0.00033 -0.00285 0.00000 -0.00926 -0.06146 32 2S 0.00617 0.00361 0.00000 0.03413 0.05230 33 2PX 0.00000 0.00000 0.38088 0.00000 0.00000 34 2PY -0.06511 0.38616 0.00000 0.03138 0.09809 35 2PZ 0.43338 -0.29520 0.00000 -0.05192 0.24316 36 3S 0.01280 0.04182 0.00000 0.05218 0.71283 37 3PX 0.00000 0.00000 0.27038 0.00000 0.00000 38 3PY -0.04914 0.27025 0.00000 0.07172 0.19295 39 3PZ 0.31167 -0.19262 0.00000 -0.08475 0.33536 40 4XX -0.00019 -0.00140 0.00000 -0.00319 -0.03584 41 4YY -0.00477 0.01254 0.00000 0.01164 -0.02965 42 4ZZ 0.01258 -0.01343 0.00000 0.01101 -0.04118 43 4XY 0.00000 0.00000 0.00548 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00063 0.00000 0.00000 45 4YZ 0.00994 0.00188 0.00000 0.00525 0.00630 46 4 H 1S -0.11141 0.00000 -0.20843 -0.06055 0.00000 47 2S -0.10409 0.00000 -0.25884 -1.38505 0.00000 48 5 H 1S -0.11141 0.00000 0.20843 -0.06055 0.00000 49 2S -0.10409 0.00000 0.25884 -1.38505 0.00000 16 17 18 19 20 (B1)--V (A1)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 0.15582 0.17211 0.48348 0.49471 0.59930 1 1 C 1S 0.00000 -0.14300 -0.03585 0.00000 0.00000 2 2S 0.00000 0.29081 0.52082 0.00000 0.00000 3 2PX -0.53871 0.00000 0.00000 0.00000 -0.74136 4 2PY 0.00000 0.00000 0.00000 -0.97465 0.00000 5 2PZ 0.00000 -0.35510 -0.85982 0.00000 0.00000 6 3S 0.00000 1.41113 -0.68172 0.00000 0.00000 7 3PX -1.20701 0.00000 0.00000 0.00000 2.12901 8 3PY 0.00000 0.00000 0.00000 1.41343 0.00000 9 3PZ 0.00000 -0.83540 1.55372 0.00000 0.00000 10 4XX 0.00000 0.04451 0.00655 0.00000 0.00000 11 4YY 0.00000 -0.01690 -0.09947 0.00000 0.00000 12 4ZZ 0.00000 -0.01764 0.00762 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.01094 0.00000 0.00000 0.00000 -0.09426 15 4YZ 0.00000 0.00000 0.00000 -0.09978 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0.00002 0.00000 42 4ZZ -0.00000 -0.00000 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 0.00000 -0.00003 -0.00010 -0.00002 -0.00010 47 2S 0.00000 -0.00027 -0.00312 -0.00062 -0.00240 48 5 H 1S 0.00000 -0.00003 -0.00010 -0.00002 -0.00010 49 2S 0.00000 -0.00027 -0.00312 -0.00062 -0.00240 21 22 23 24 25 21 3S 0.66493 22 3PX 0.00000 0.43049 23 3PY 0.00000 -0.00000 0.29809 24 3PZ 0.00000 0.00000 0.00000 0.35237 25 4XX 0.00109 0.00000 0.00000 0.00000 0.00048 26 4YY 0.00054 0.00000 0.00000 0.00000 0.00033 27 4ZZ 0.00013 0.00000 0.00000 0.00000 0.00026 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 F 1S -0.00000 0.00000 0.00002 0.00000 0.00000 32 2S 0.00006 0.00000 -0.00038 -0.00000 -0.00000 33 2PX -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 34 2PY -0.00061 0.00000 -0.00303 -0.00000 0.00000 35 2PZ 0.00000 -0.00000 0.00000 0.00021 -0.00000 36 3S 0.00052 0.00000 -0.00541 -0.00000 0.00000 37 3PX -0.00000 -0.00105 -0.00000 -0.00000 0.00000 38 3PY -0.00541 -0.00000 -0.01791 -0.00000 0.00003 39 3PZ 0.00000 0.00000 0.00000 0.00289 -0.00000 40 4XX 0.00000 -0.00000 0.00003 0.00000 -0.00000 41 4YY -0.00023 0.00000 0.00032 0.00000 0.00000 42 4ZZ 0.00005 0.00000 0.00005 0.00000 -0.00000 43 4XY 0.00000 -0.00003 -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 0.00012 -0.00000 46 4 H 1S -0.00073 -0.00238 -0.00033 -0.00234 -0.00001 47 2S 0.00035 -0.01271 -0.00182 -0.00960 -0.00007 48 5 H 1S -0.00073 -0.00238 -0.00033 -0.00234 -0.00001 49 2S 0.00035 -0.01271 -0.00182 -0.00960 -0.00007 26 27 28 29 30 26 4YY 0.00338 27 4ZZ 0.00035 0.00223 28 4XY -0.00000 -0.00000 0.00072 29 4XZ -0.00000 0.00000 -0.00000 0.00045 30 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00096 31 3 F 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 32 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 33 2PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 34 2PY 0.00002 0.00000 -0.00000 0.00000 0.00000 35 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 36 3S -0.00023 0.00005 0.00000 0.00000 -0.00000 37 3PX 0.00000 -0.00000 -0.00003 0.00000 -0.00000 38 3PY 0.00032 0.00005 -0.00000 0.00000 0.00000 39 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00012 40 4XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 41 4YY 0.00005 -0.00000 0.00000 -0.00000 -0.00000 42 4ZZ -0.00000 -0.00000 -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 -0.00000 0.00000 0.00002 0.00004 0.00002 47 2S -0.00019 -0.00023 -0.00002 0.00005 -0.00006 48 5 H 1S -0.00000 0.00000 0.00002 0.00004 0.00002 49 2S -0.00019 -0.00023 -0.00002 0.00005 -0.00006 31 32 33 34 35 31 3 F 1S 2.08540 32 2S -0.05134 0.55179 33 2PX 0.00000 0.00000 0.89161 34 2PY 0.00000 0.00000 -0.00000 0.72231 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.79161 36 3S -0.03988 0.43200 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.30908 -0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00000 0.23087 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.26271 40 4XX -0.00042 0.00271 0.00000 0.00000 0.00000 41 4YY -0.00049 0.00573 0.00000 0.00000 0.00000 42 4ZZ -0.00046 0.00429 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 0.00000 -0.00003 -0.00010 -0.00002 -0.00010 47 2S 0.00000 -0.00027 -0.00312 -0.00062 -0.00240 48 5 H 1S 0.00000 -0.00003 -0.00010 -0.00002 -0.00010 49 2S 0.00000 -0.00027 -0.00312 -0.00062 -0.00240 36 37 38 39 40 36 3S 0.66493 37 3PX 0.00000 0.43049 38 3PY 0.00000 0.00000 0.29809 39 3PZ 0.00000 0.00000 0.00000 0.35237 40 4XX 0.00109 0.00000 0.00000 0.00000 0.00048 41 4YY 0.00054 0.00000 0.00000 0.00000 0.00033 42 4ZZ 0.00013 0.00000 0.00000 0.00000 0.00026 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 -0.00073 -0.00238 -0.00033 -0.00234 -0.00001 47 2S 0.00035 -0.01271 -0.00182 -0.00960 -0.00007 48 5 H 1S -0.00073 -0.00238 -0.00033 -0.00234 -0.00001 49 2S 0.00035 -0.01271 -0.00182 -0.00960 -0.00007 41 42 43 44 45 41 4YY 0.00338 42 4ZZ 0.00035 0.00223 43 4XY 0.00000 0.00000 0.00072 44 4XZ -0.00000 -0.00000 -0.00000 0.00045 45 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00096 46 4 H 1S -0.00000 0.00000 0.00002 0.00004 0.00002 47 2S -0.00019 -0.00023 -0.00002 0.00005 -0.00006 48 5 H 1S -0.00000 0.00000 0.00002 0.00004 0.00002 49 2S -0.00019 -0.00023 -0.00002 0.00005 -0.00006 46 47 48 49 46 4 H 1S 0.22823 47 2S 0.12200 0.18436 48 5 H 1S -0.00069 -0.01201 0.22823 49 2S -0.01201 -0.04432 0.12200 0.18436 Gross orbital populations: 1 1 1 C 1S 1.99176 2 2S 0.71077 3 2PX 0.81112 4 2PY 0.49515 5 2PZ 0.61500 6 3S 0.44710 7 3PX 0.27064 8 3PY 0.09721 9 3PZ 0.17598 10 4XX 0.01004 11 4YY 0.00608 12 4ZZ 0.00120 13 4XY 0.01350 14 4XZ 0.02364 15 4YZ 0.03185 16 2 F 1S 1.99324 17 2S 0.94818 18 2PX 1.20637 19 2PY 1.01498 20 2PZ 1.09239 21 3S 0.96128 22 3PX 0.73450 23 3PY 0.60982 24 3PZ 0.66278 25 4XX 0.00695 26 4YY 0.02472 27 4ZZ 0.01555 28 4XY 0.00250 29 4XZ 0.00178 30 4YZ 0.00593 31 3 F 1S 1.99324 32 2S 0.94818 33 2PX 1.20637 34 2PY 1.01498 35 2PZ 1.09239 36 3S 0.96128 37 3PX 0.73450 38 3PY 0.60982 39 3PZ 0.66278 40 4XX 0.00695 41 4YY 0.02472 42 4ZZ 0.01555 43 4XY 0.00250 44 4XZ 0.00178 45 4YZ 0.00593 46 4 H 1S 0.54591 47 2S 0.32260 48 5 H 1S 0.54591 49 2S 0.32260 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.441022 0.275729 0.275729 0.354287 0.354287 2 F 0.275729 9.111832 -0.033273 -0.036665 -0.036665 3 F 0.275729 -0.033273 9.111832 -0.036665 -0.036665 4 H 0.354287 -0.036665 -0.036665 0.656592 -0.069036 5 H 0.354287 -0.036665 -0.036665 -0.069036 0.656592 Mulliken charges: 1 1 C 0.298945 2 F -0.280959 3 F -0.280959 4 H 0.131486 5 H 0.131486 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.561917 2 F -0.280959 3 F -0.280959 Electronic spatial extent (au): = 140.2570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.7172 Tot= 1.7172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.0626 YY= -18.2108 ZZ= -14.8968 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9941 YY= -2.1541 ZZ= 1.1600 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -3.3593 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6494 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9803 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.6683 YYYY= -81.1926 ZZZZ= -32.8249 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -16.4617 XXZZ= -7.7989 YYZZ= -18.4867 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.692527277152D+01 E-N=-7.213904034879D+02 KE= 2.373516812437D+02 Symmetry A1 KE= 1.278333869019D+02 Symmetry A2 KE= 6.530098867878D+00 Symmetry B1 KE= 8.484857048354D+00 Symmetry B2 KE= 9.450333842552D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.699022 37.082726 2 (B2)--O -24.699020 37.082917 3 (A1)--O -10.342820 15.890504 4 (A1)--O -1.241013 3.434503 5 (B2)--O -1.185572 3.838359 6 (A1)--O -0.701660 2.292919 7 (B1)--O -0.541502 1.678917 8 (A1)--O -0.536676 2.249843 9 (B2)--O -0.531277 2.935933 10 (A2)--O -0.409542 3.265049 11 (A1)--O -0.401866 2.966198 12 (B2)--O -0.390623 3.394461 13 (B1)--O -0.337529 2.563511 14 (A1)--V 0.107296 1.029599 15 (B2)--V 0.129820 2.312072 16 (B1)--V 0.155824 1.192463 17 (A1)--V 0.172109 3.106615 18 (A1)--V 0.483485 2.386829 19 (B2)--V 0.494709 2.566655 20 (B1)--V 0.599304 2.017425 21 (A1)--V 0.744408 2.035149 22 (B1)--V 0.797895 2.483946 23 (A1)--V 0.870452 2.544916 24 (B2)--V 1.084098 3.261090 25 (A1)--V 1.112258 4.307313 26 (A2)--V 1.170556 4.515584 27 (A1)--V 1.171374 3.620995 28 (B2)--V 1.346531 4.378920 29 (B1)--V 1.390826 4.101912 30 (A2)--V 1.434922 2.675464 31 (A1)--V 1.446728 2.759309 32 (B2)--V 1.654449 3.450212 33 (A1)--V 1.755501 3.026846 34 (B1)--V 1.766145 2.837312 35 (B2)--V 1.804612 2.981400 36 (A2)--V 1.856989 2.847545 37 (A1)--V 1.991275 3.279570 38 (B2)--V 2.009148 3.711158 39 (B1)--V 2.039477 3.600605 40 (A1)--V 2.160421 4.030027 41 (B2)--V 2.160894 4.108938 42 (B1)--V 2.433441 3.741567 43 (A2)--V 2.438165 3.692471 44 (A1)--V 2.635136 4.149773 45 (B2)--V 2.982792 5.357501 46 (A1)--V 2.998115 5.705446 47 (B2)--V 4.005651 11.453321 48 (A1)--V 4.231030 9.830844 49 (A1)--V 4.327032 12.242062 Total kinetic energy from orbitals= 2.373516812437D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/442733/Gau-26435.EIn" output file "/scratch/webmo-13362/442733/Gau-26435.EOu" message file "/scratch/webmo-13362/442733/Gau-26435.EMs" fchk file "/scratch/webmo-13362/442733/Gau-26435.EFC" mat. el file "/scratch/webmo-13362/442733/Gau-26435.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/442733/Gau-26435.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 16 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 16 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 16 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 41 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 41 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 41 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 48 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 5 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 8 to matrix element file. Write BOND TYPES from file 0 offset 0 length 8 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 5 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 5 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 5 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 20 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 5 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 5 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 5 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 5 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 5 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 5 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 5 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 15 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 15 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 1225 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 1225 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 1225 length 1225 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 1225 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 2401 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 3675 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 49 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 2401 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 1225 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 1225 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 1225 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 1225 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: CH2F2 difluromethane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.34278 2 C 1 s Val( 2s) 1.03123 -0.26067 3 C 1 s Ryd( 3s) 0.00477 1.07535 4 C 1 s Ryd( 4s) 0.00008 4.01442 5 C 1 px Val( 2p) 1.19434 -0.11958 6 C 1 px Ryd( 3p) 0.00189 0.61619 7 C 1 py Val( 2p) 0.53030 -0.06150 8 C 1 py Ryd( 3p) 0.01021 0.53067 9 C 1 pz Val( 2p) 0.78973 -0.09059 10 C 1 pz Ryd( 3p) 0.00511 0.54331 11 C 1 dxy Ryd( 3d) 0.00175 1.85060 12 C 1 dxz Ryd( 3d) 0.00287 2.12117 13 C 1 dyz Ryd( 3d) 0.00264 2.23276 14 C 1 dx2y2 Ryd( 3d) 0.00295 2.20557 15 C 1 dz2 Ryd( 3d) 0.00139 1.94125 16 F 2 s Cor( 1s) 2.00000 -24.69900 17 F 2 s Val( 2s) 1.85448 -1.04009 18 F 2 s Ryd( 3s) 0.00063 1.98529 19 F 2 s Ryd( 4s) 0.00001 3.53932 20 F 2 px Val( 2p) 1.96962 -0.40078 21 F 2 px Ryd( 3p) 0.00059 1.35069 22 F 2 py Val( 2p) 1.72174 -0.40330 23 F 2 py Ryd( 3p) 0.00008 1.59344 24 F 2 pz Val( 2p) 1.82273 -0.40028 25 F 2 pz Ryd( 3p) 0.00042 1.44107 26 F 2 dxy Ryd( 3d) 0.00105 1.97273 27 F 2 dxz Ryd( 3d) 0.00060 1.90000 28 F 2 dyz Ryd( 3d) 0.00212 2.30950 29 F 2 dx2y2 Ryd( 3d) 0.00128 2.09859 30 F 2 dz2 Ryd( 3d) 0.00122 1.96134 31 F 3 s Cor( 1s) 2.00000 -24.69900 32 F 3 s Val( 2s) 1.85448 -1.04009 33 F 3 s Ryd( 3s) 0.00063 1.98529 34 F 3 s Ryd( 4s) 0.00001 3.53932 35 F 3 px Val( 2p) 1.96962 -0.40078 36 F 3 px Ryd( 3p) 0.00059 1.35069 37 F 3 py Val( 2p) 1.72174 -0.40330 38 F 3 py Ryd( 3p) 0.00008 1.59344 39 F 3 pz Val( 2p) 1.82273 -0.40028 40 F 3 pz Ryd( 3p) 0.00042 1.44107 41 F 3 dxy Ryd( 3d) 0.00105 1.97273 42 F 3 dxz Ryd( 3d) 0.00060 1.90000 43 F 3 dyz Ryd( 3d) 0.00212 2.30950 44 F 3 dx2y2 Ryd( 3d) 0.00128 2.09859 45 F 3 dz2 Ryd( 3d) 0.00122 1.96134 46 H 4 s Val( 1s) 0.83200 0.03573 47 H 4 s Ryd( 2s) 0.00181 0.60003 48 H 5 s Val( 1s) 0.83200 0.03573 49 H 5 s Ryd( 2s) 0.00181 0.60003 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.42072 1.99999 3.54560 0.03368 5.57928 F 2 -0.37655 2.00000 7.36857 0.00799 9.37655 F 3 -0.37655 2.00000 7.36857 0.00799 9.37655 H 4 0.16619 0.00000 0.83200 0.00181 0.83381 H 5 0.16619 0.00000 0.83200 0.00181 0.83381 ==================================================================== * Total * 0.00000 5.99999 19.94673 0.05328 26.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9999% of 6) Valence 19.94673 ( 99.7337% of 20) Natural Minimal Basis 25.94672 ( 99.7951% of 26) Natural Rydberg Basis 0.05328 ( 0.2049% of 26) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 2.51)3p( 0.02)3d( 0.01) F 2 [core]2s( 1.85)2p( 5.51)3d( 0.01) F 3 [core]2s( 1.85)2p( 5.51)3d( 0.01) H 4 1s( 0.83) H 5 1s( 0.83) 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 25.78876 0.21124 3 4 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 19.78876 ( 98.944% of 20) ================== ============================= Total Lewis 25.78876 ( 99.188% of 26) ----------------------------------------------------- Valence non-Lewis 0.17757 ( 0.683% of 26) Rydberg non-Lewis 0.03367 ( 0.130% of 26) ================== ============================= Total non-Lewis 0.21124 ( 0.812% of 26) ------------------------------------------------------- (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. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) F 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. (1.99385) LP ( 1) F 2 s( 73.19%)p 0.37( 26.80%)d 0.00( 0.01%) 0.0000 0.8555 0.0050 -0.0001 0.0000 0.0000 0.4126 -0.0024 -0.3126 0.0020 0.0000 0.0000 0.0079 0.0049 -0.0003 5. (1.97115) LP ( 2) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0158 0.0000 0.0000 0.0000 6. (1.93496) LP ( 3) F 2 s( 0.01%)p99.99( 99.90%)d 8.43( 0.09%) 0.0000 0.0096 -0.0031 0.0010 0.0000 0.0000 0.5910 0.0016 0.8061 0.0000 0.0000 0.0000 -0.0081 0.0131 0.0249 7. (1.99385) LP ( 1) F 3 s( 73.19%)p 0.37( 26.80%)d 0.00( 0.01%) 0.0000 0.8555 0.0050 -0.0001 0.0000 0.0000 -0.4126 0.0024 -0.3126 0.0020 0.0000 0.0000 -0.0079 0.0049 -0.0003 8. (1.97115) LP ( 2) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0029 0.0000 0.0000 0.0000 0.0000 0.0228 0.0158 0.0000 0.0000 0.0000 9. (1.93496) LP ( 3) F 3 s( 0.01%)p99.99( 99.90%)d 8.43( 0.09%) 0.0000 0.0096 -0.0031 0.0010 0.0000 0.0000 -0.5910 -0.0016 0.8061 0.0000 0.0000 0.0000 0.0081 0.0131 0.0249 10. (1.99696) BD ( 1) C 1- F 2 ( 26.87%) 0.5184* C 1 s( 19.65%)p 4.08( 80.07%)d 0.01( 0.28%) 0.0000 0.4415 -0.0393 0.0053 0.0000 0.0000 0.7043 0.0446 -0.5494 -0.0293 0.0000 0.0000 -0.0447 -0.0282 0.0000 ( 73.13%) 0.8551* F 2 s( 26.79%)p 2.73( 73.02%)d 0.01( 0.18%) 0.0000 0.5175 -0.0126 0.0002 0.0000 0.0000 -0.6921 0.0041 0.5012 -0.0015 0.0000 0.0000 -0.0349 -0.0245 0.0001 11. (1.99696) BD ( 1) C 1- F 3 ( 26.87%) 0.5184* C 1 s( 19.65%)p 4.08( 80.07%)d 0.01( 0.28%) 0.0000 0.4415 -0.0393 0.0053 0.0000 0.0000 -0.7043 -0.0446 -0.5494 -0.0293 0.0000 0.0000 0.0447 -0.0282 0.0000 ( 73.13%) 0.8551* F 3 s( 26.79%)p 2.73( 73.02%)d 0.01( 0.18%) 0.0000 0.5175 -0.0126 0.0002 0.0000 0.0000 0.6921 -0.0041 0.5012 -0.0015 0.0000 0.0000 0.0349 -0.0245 0.0001 12. (1.99746) BD ( 1) C 1- H 4 ( 59.37%) 0.7705* C 1 s( 30.47%)p 2.28( 69.40%)d 0.00( 0.13%) 0.0000 0.5517 0.0174 -0.0022 0.7065 -0.0089 0.0000 0.0000 0.4412 -0.0061 0.0000 0.0268 0.0000 0.0239 -0.0015 ( 40.63%) 0.6374* H 4 s(100.00%) 1.0000 0.0067 13. (1.99746) BD ( 1) C 1- H 5 ( 59.37%) 0.7705* C 1 s( 30.47%)p 2.28( 69.40%)d 0.00( 0.13%) 0.0000 0.5517 0.0174 -0.0022 -0.7065 0.0089 0.0000 0.0000 0.4412 -0.0061 0.0000 -0.0268 0.0000 0.0239 -0.0015 ( 40.63%) 0.6374* H 5 s(100.00%) 1.0000 0.0067 ---------------- non-Lewis ---------------------------------------------------- 14. (0.05452) BD*( 1) C 1- F 2 ( 73.13%) 0.8551* C 1 s( 19.65%)p 4.08( 80.07%)d 0.01( 0.28%) 0.0000 0.4415 -0.0393 0.0053 0.0000 0.0000 0.7043 0.0446 -0.5494 -0.0293 0.0000 0.0000 -0.0447 -0.0282 0.0000 ( 26.87%) -0.5184* F 2 s( 26.79%)p 2.73( 73.02%)d 0.01( 0.18%) 0.0000 0.5175 -0.0126 0.0002 0.0000 0.0000 -0.6921 0.0041 0.5012 -0.0015 0.0000 0.0000 -0.0349 -0.0245 0.0001 15. (0.05452) BD*( 1) C 1- F 3 ( 73.13%) 0.8551* C 1 s( 19.65%)p 4.08( 80.07%)d 0.01( 0.28%) 0.0000 0.4415 -0.0393 0.0053 0.0000 0.0000 -0.7043 -0.0446 -0.5494 -0.0293 0.0000 0.0000 0.0447 -0.0282 0.0000 ( 26.87%) -0.5184* F 3 s( 26.79%)p 2.73( 73.02%)d 0.01( 0.18%) 0.0000 0.5175 -0.0126 0.0002 0.0000 0.0000 0.6921 -0.0041 0.5012 -0.0015 0.0000 0.0000 0.0349 -0.0245 0.0001 16. (0.03426) BD*( 1) C 1- H 4 ( 40.63%) 0.6374* C 1 s( 30.47%)p 2.28( 69.40%)d 0.00( 0.13%) 0.0000 -0.5517 -0.0174 0.0022 -0.7065 0.0089 0.0000 0.0000 -0.4412 0.0061 0.0000 -0.0268 0.0000 -0.0239 0.0015 ( 59.37%) -0.7705* H 4 s(100.00%) -1.0000 -0.0067 17. (0.03426) BD*( 1) C 1- H 5 ( 40.63%) 0.6374* C 1 s( 30.47%)p 2.28( 69.40%)d 0.00( 0.13%) 0.0000 -0.5517 -0.0174 0.0022 0.7065 -0.0089 0.0000 0.0000 -0.4412 0.0061 0.0000 0.0268 0.0000 -0.0239 0.0015 ( 59.37%) -0.7705* H 5 s(100.00%) -1.0000 -0.0067 18. (0.01097) RY ( 1) C 1 s( 0.00%)p 1.00( 91.40%)d 0.09( 8.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0790 0.9527 0.0000 0.0000 0.0000 0.0000 -0.2933 0.0000 0.0000 19. (0.00812) RY ( 2) C 1 s( 27.39%)p 2.02( 55.31%)d 0.63( 17.29%) 0.0000 0.0323 0.5215 0.0310 0.0000 0.0000 0.0000 0.0000 -0.0657 0.7408 0.0000 0.0000 0.0000 0.2951 0.2930 20. (0.00316) RY ( 3) C 1 s( 0.00%)p 1.00( 49.44%)d 1.02( 50.56%) 0.0000 0.0000 0.0000 0.0000 -0.0181 0.7029 0.0000 0.0000 0.0000 0.0000 0.0000 0.7111 0.0000 0.0000 0.0000 21. (0.00210) RY ( 4) C 1 s( 26.43%)p 0.06( 1.46%)d 2.73( 72.11%) 0.0000 0.0113 0.4964 0.1335 0.0000 0.0000 0.0000 0.0000 0.0009 0.1207 0.0000 0.0000 0.0000 -0.6321 -0.5670 22. (0.00175) RY ( 5) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00062) RY ( 6) C 1 s( 0.00%)p 1.00( 9.00%)d10.11( 91.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.2971 0.0000 0.0000 0.0000 0.0000 0.9539 0.0000 0.0000 24. (0.00000) RY ( 7) C 1 s( 94.62%)p 0.02( 2.33%)d 0.03( 3.05%) 25. (0.00000) RY ( 8) C 1 s( 48.49%)p 0.84( 40.70%)d 0.22( 10.81%) 26. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 50.71%)d 0.97( 49.29%) 27. (0.00000) RY (10) C 1 s( 2.82%)p 0.25( 0.72%)d34.25( 96.47%) 28. (0.00077) RY ( 1) F 2 s( 47.22%)p 1.08( 51.06%)d 0.04( 1.72%) 0.0000 0.0000 0.6871 0.0091 0.0000 0.0000 -0.0063 0.0741 0.0042 0.7107 0.0000 0.0000 -0.1190 0.0484 0.0271 29. (0.00066) RY ( 2) F 2 s( 0.00%)p 1.00( 86.15%)d 0.16( 13.85%) 0.0000 0.0000 0.0000 0.0000 0.0068 0.9281 0.0000 0.0000 0.0000 0.0000 0.2006 -0.3135 0.0000 0.0000 0.0000 30. (0.00013) RY ( 3) F 2 s( 15.40%)p 2.62( 40.38%)d 2.87( 44.22%) 0.0000 0.0013 0.3643 0.1459 0.0000 0.0000 -0.0142 -0.4933 -0.0098 -0.4001 0.0000 0.0000 -0.3161 0.4340 0.3924 31. (0.00005) RY ( 4) F 2 s( 0.00%)p 1.00( 8.92%)d10.22( 91.08%) 32. (0.00001) RY ( 5) F 2 s( 0.64%)p55.84( 35.83%)d98.98( 63.52%) 33. (0.00000) RY ( 6) F 2 s( 2.17%)p 8.06( 17.52%)d36.96( 80.31%) 34. (0.00000) RY ( 7) F 2 s( 73.19%)p 0.19( 14.04%)d 0.17( 12.77%) 35. (0.00000) RY ( 8) F 2 s( 0.00%)p 1.00( 5.01%)d18.94( 94.99%) 36. (0.00000) RY ( 9) F 2 s( 32.08%)p 0.80( 25.79%)d 1.31( 42.13%) 37. (0.00000) RY (10) F 2 s( 29.30%)p 0.53( 15.65%)d 1.88( 55.05%) 38. (0.00077) RY ( 1) F 3 s( 47.22%)p 1.08( 51.06%)d 0.04( 1.72%) 0.0000 0.0000 0.6871 0.0091 0.0000 0.0000 0.0063 -0.0741 0.0042 0.7107 0.0000 0.0000 0.1190 0.0484 0.0271 39. (0.00066) RY ( 2) F 3 s( 0.00%)p 1.00( 86.15%)d 0.16( 13.85%) 0.0000 0.0000 0.0000 0.0000 0.0068 0.9281 0.0000 0.0000 0.0000 0.0000 -0.2006 -0.3135 0.0000 0.0000 0.0000 40. (0.00013) RY ( 3) F 3 s( 15.40%)p 2.62( 40.38%)d 2.87( 44.22%) 0.0000 0.0013 0.3643 0.1459 0.0000 0.0000 0.0142 0.4933 -0.0098 -0.4001 0.0000 0.0000 0.3161 0.4340 0.3924 41. (0.00005) RY ( 4) F 3 s( 0.00%)p 1.00( 8.92%)d10.22( 91.08%) 42. (0.00001) RY ( 5) F 3 s( 0.64%)p55.84( 35.83%)d98.98( 63.52%) 43. (0.00000) RY ( 6) F 3 s( 2.17%)p 8.06( 17.52%)d36.96( 80.31%) 44. (0.00000) RY ( 7) F 3 s( 73.19%)p 0.19( 14.04%)d 0.17( 12.77%) 45. (0.00000) RY ( 8) F 3 s( 0.00%)p 1.00( 5.01%)d18.94( 94.99%) 46. (0.00000) RY ( 9) F 3 s( 32.08%)p 0.80( 25.79%)d 1.31( 42.13%) 47. (0.00000) RY (10) F 3 s( 29.30%)p 0.53( 15.65%)d 1.88( 55.05%) 48. (0.00185) RY ( 1) H 4 s(100.00%) -0.0067 1.0000 49. (0.00185) RY ( 1) H 5 s(100.00%) -0.0067 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) F 2 -- -- 127.3 90.0 -- -- -- -- 5. LP ( 2) F 2 -- -- 89.9 359.8 -- -- -- -- 6. LP ( 3) F 2 -- -- 36.0 90.0 -- -- -- -- 7. LP ( 1) F 3 -- -- 127.3 270.0 -- -- -- -- 8. LP ( 2) F 3 -- -- 89.9 0.2 -- -- -- -- 9. LP ( 3) F 3 -- -- 36.0 270.0 -- -- -- -- 10. BD ( 1) C 1- F 2 125.4 90.0 126.9 90.0 1.5 -- -- -- 11. BD ( 1) C 1- F 3 125.4 270.0 126.9 270.0 1.5 -- -- -- 12. BD ( 1) C 1- H 4 56.1 0.0 57.6 0.0 1.4 -- -- -- 13. BD ( 1) C 1- H 5 56.1 180.0 57.6 180.0 1.4 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) F 2 18. RY ( 1) C 1 1.71 1.52 0.046 4. LP ( 1) F 2 19. RY ( 2) C 1 1.81 1.80 0.051 5. LP ( 2) F 2 16. BD*( 1) C 1- H 4 5.39 0.82 0.059 5. LP ( 2) F 2 17. BD*( 1) C 1- H 5 5.39 0.82 0.059 5. LP ( 2) F 2 20. RY ( 3) C 1 0.82 1.66 0.033 5. LP ( 2) F 2 22. RY ( 5) C 1 1.18 2.25 0.046 6. LP ( 3) F 2 15. BD*( 1) C 1- F 3 17.21 0.64 0.093 6. LP ( 3) F 2 16. BD*( 1) C 1- H 4 1.24 0.82 0.028 6. LP ( 3) F 2 17. BD*( 1) C 1- H 5 1.24 0.82 0.028 6. LP ( 3) F 2 19. RY ( 2) C 1 0.74 1.32 0.028 6. LP ( 3) F 2 21. RY ( 4) C 1 0.77 2.38 0.038 7. LP ( 1) F 3 18. RY ( 1) C 1 1.71 1.52 0.046 7. LP ( 1) F 3 19. RY ( 2) C 1 1.81 1.80 0.051 8. LP ( 2) F 3 16. BD*( 1) C 1- H 4 5.39 0.82 0.059 8. LP ( 2) F 3 17. BD*( 1) C 1- H 5 5.39 0.82 0.059 8. LP ( 2) F 3 20. RY ( 3) C 1 0.82 1.66 0.033 8. LP ( 2) F 3 22. RY ( 5) C 1 1.18 2.25 0.046 9. LP ( 3) F 3 14. BD*( 1) C 1- F 2 17.21 0.64 0.093 9. LP ( 3) F 3 16. BD*( 1) C 1- H 4 1.24 0.82 0.028 9. LP ( 3) F 3 17. BD*( 1) C 1- H 5 1.24 0.82 0.028 9. LP ( 3) F 3 19. RY ( 2) C 1 0.74 1.32 0.028 9. LP ( 3) F 3 21. RY ( 4) C 1 0.77 2.38 0.038 10. BD ( 1) C 1- F 2 15. BD*( 1) C 1- F 3 1.15 1.11 0.032 11. BD ( 1) C 1- F 3 14. BD*( 1) C 1- F 2 1.15 1.11 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2F2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.34278 2. CR ( 1) F 2 2.00000 -24.69900 3. CR ( 1) F 3 2.00000 -24.69900 4. LP ( 1) F 2 1.99385 -0.87821 19(v),18(v) 5. LP ( 2) F 2 1.97115 -0.40172 16(v),17(v),22(v),20(v) 6. LP ( 3) F 2 1.93496 -0.39981 15(v),16(v),17(v),21(v) 19(v) 7. LP ( 1) F 3 1.99385 -0.87821 19(v),18(v) 8. LP ( 2) F 3 1.97115 -0.40172 16(v),17(v),22(v),20(v) 9. LP ( 3) F 3 1.93496 -0.39981 14(v),16(v),17(v),21(v) 19(v) 10. BD ( 1) C 1- F 2 1.99696 -0.87310 15(g) 11. BD ( 1) C 1- F 3 1.99696 -0.87310 14(g) 12. BD ( 1) C 1- H 4 1.99746 -0.54735 13. BD ( 1) C 1- H 5 1.99746 -0.54735 ------ non-Lewis ---------------------------------- 14. BD*( 1) C 1- F 2 0.05452 0.23616 15. BD*( 1) C 1- F 3 0.05452 0.23616 16. BD*( 1) C 1- H 4 0.03426 0.41926 17. BD*( 1) C 1- H 5 0.03426 0.41926 18. RY ( 1) C 1 0.01097 0.64221 19. RY ( 2) C 1 0.00812 0.92051 20. RY ( 3) C 1 0.00316 1.26248 21. RY ( 4) C 1 0.00210 1.98083 22. RY ( 5) C 1 0.00175 1.85060 23. RY ( 6) C 1 0.00062 2.09112 24. RY ( 7) C 1 0.00000 3.29646 25. RY ( 8) C 1 0.00000 1.58182 26. RY ( 9) C 1 0.00000 1.46853 27. RY (10) C 1 0.00000 1.98242 28. RY ( 1) F 2 0.00077 1.91460 29. RY ( 2) F 2 0.00066 1.35135 30. RY ( 3) F 2 0.00013 1.73121 31. RY ( 4) F 2 0.00005 1.86917 32. RY ( 5) F 2 0.00001 1.77170 33. RY ( 6) F 2 0.00000 1.78683 34. RY ( 7) F 2 0.00000 3.61793 35. RY ( 8) F 2 0.00000 2.00384 36. RY ( 9) F 2 0.00000 1.78174 37. RY (10) F 2 0.00000 2.32433 38. RY ( 1) F 3 0.00077 1.91460 39. RY ( 2) F 3 0.00066 1.35135 40. RY ( 3) F 3 0.00013 1.73121 41. RY ( 4) F 3 0.00005 1.86917 42. RY ( 5) F 3 0.00001 1.77170 43. RY ( 6) F 3 0.00000 1.78683 44. RY ( 7) F 3 0.00000 3.61793 45. RY ( 8) F 3 0.00000 2.00384 46. RY ( 9) F 3 0.00000 1.78174 47. RY (10) F 3 0.00000 2.32433 48. RY ( 1) H 4 0.00185 0.59633 49. RY ( 1) H 5 0.00185 0.59633 ------------------------------- Total Lewis 25.78876 ( 99.1875%) Valence non-Lewis 0.17757 ( 0.6830%) Rydberg non-Lewis 0.03367 ( 0.1295%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 3 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 4 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 0.06581413 1 1 0 8 0 1.000 1.000 2 7/9 0.06082494 7 20 0 0 0 0.026 0.026 QPNRT(7/9): D(0)=0.06581413; D(w)=0.06082494; dbmax=0.026; dbrms=0.026 Timing(sec): search=0.03; Gram matrix=0.00; minimize=0.00; other=0.10 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. C 0 1 1 1 1 2. F 1 3 0 0 0 3. F 1 0 3 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 70.80 2 12.05 ( C 1- F 2), C 1- F 3, F 2, ( F 3) 3 12.05 C 1- F 2, ( C 1- F 3), ( F 2), F 3 4 1.28 C 1- F 2, ( C 1- H 5), ( F 2), H 5 5 1.28 C 1- F 2, ( C 1- H 4), ( F 2), H 4 6 1.28 C 1- F 3, ( C 1- H 5), ( F 3), H 5 7 1.28 C 1- F 3, ( C 1- H 4), ( F 3), H 4 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 1.0255 1.0255 0.9745 0.9745 c --- 0.4822 0.4822 0.7917 0.7917 i --- 0.5433 0.5433 0.1827 0.1827 2. F t 1.0255 2.9745 0.0000 0.0000 0.0000 c 0.4822 --- 0.0000 0.0000 0.0000 i 0.5433 --- 0.0000 0.0000 0.0000 3. F t 1.0255 0.0000 2.9745 0.0000 0.0000 c 0.4822 0.0000 --- 0.0000 0.0000 i 0.5433 0.0000 --- 0.0000 0.0000 4. H t 0.9745 0.0000 0.0000 0.0255 0.0000 c 0.7917 0.0000 0.0000 --- 0.0000 i 0.1827 0.0000 0.0000 --- 0.0000 5. H t 0.9745 0.0000 0.0000 0.0000 0.0255 c 0.7917 0.0000 0.0000 0.0000 --- i 0.1827 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 4.0000 2.5479 1.4521 8.0000 2. F 1.0255 0.4822 0.5433 8.0000 3. F 1.0255 0.4822 0.5433 8.0000 4. H 0.9745 0.7917 0.1827 2.0000 5. H 0.9745 0.7917 0.1827 2.0000 $NRTSTR STR ! Wgt=70.80%; rhoNL=0.21124; D(0)=0.06581 LONE 2 3 3 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END STR ! Wgt=12.05%; rhoNL=0.75920; D(0)=0.12456 LONE 2 4 3 2 END BOND D 1 3 S 1 4 S 1 5 END END STR ! Wgt=12.05%; rhoNL=0.75920; D(0)=0.12456 LONE 2 2 3 4 END BOND D 1 2 S 1 4 S 1 5 END END STR ! Wgt=1.28%; rhoNL=1.42364; D(0)=0.17051 LONE 2 2 3 3 4 1 END BOND D 1 2 S 1 3 S 1 5 END END STR ! Wgt=1.28%; rhoNL=1.42364; D(0)=0.17051 LONE 2 2 3 3 5 1 END BOND D 1 2 S 1 3 S 1 4 END END STR ! Wgt=1.28%; rhoNL=1.42364; D(0)=0.17051 LONE 2 3 3 2 5 1 END BOND S 1 2 D 1 3 S 1 4 END END STR ! Wgt=1.28%; rhoNL=1.42364; D(0)=0.17051 LONE 2 3 3 2 4 1 END BOND S 1 2 D 1 3 S 1 5 END END $END NBO analysis completed in 0.26 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 50921847 words (388.50 MB) Maximum scratch memory used by G16NBO was 12051 words (0.09 MB) Opening RunExU unformatted file "/scratch/webmo-13362/442733/Gau-26435.EUF" Read unf file /scratch/webmo-13362/442733/Gau-26435.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title CH2F2 difluromethane NAtoms= 5 NBasis= 49 NBsUse= 49 ICharg= 0 Multip= 1 NE= 26 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= 5 LenBuf= 2048 NRI=1 N= 5 Recovered energy= -238.973200798 dipole= 0.000000000000 -0.000000000000 0.675593357803 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1H2F2\BESSELMAN\16-Jan-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ CH2F2 difluromethane\\0,1\C\F,1,1.36074895\F,1,1.36074895,2,109.108568 9\H,1,1.095732427,2,108.8517609,3,118.6616597,0\H,1,1.095732427,2,108. 8517609,3,-118.6616597,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-238. 9732008\RMSD=7.859e-09\Dipole=-0.5503825,0.,-0.3917978\Quadrupole=0.03 37394,0.739108,-0.7728475,0.,1.1640789,0.\PG=C02V [C2(C1),SGV(F2),SGV' (H2)]\\@ The archive entry for this job was punched. Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 16 18:43:17 2020.