Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402543/Gau-29619.inp" -scrdir="/scratch/webmo-13362/402543/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Aug-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------- CH3(+1) methyl cation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.09482 B2 1.09482 B3 1.09482 A1 119.99999 A2 119.99999 D1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.094817 3 1 0 0.948139 0.000000 -0.547408 4 1 0 -0.948139 0.000000 -0.547408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.094817 0.000000 3 H 1.094816 1.896278 0.000000 4 H 1.094816 1.896278 1.896278 0.000000 Stoichiometry CH3(1+) Framework group C3H[O(C),SGH(H3)] Deg. of freedom 1 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.094817 0.000000 3 1 0 0.948139 -0.547408 0.000000 4 1 0 -0.948139 -0.547408 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 278.9059743 278.9059743 139.4529872 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 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 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 9.5374410754 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 4.07D-02 NBF= 17 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (A') (E') (E') (A") (E') (E') (A') (E') (E') (A') (E") (E") (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=907133. 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) = -39.4803876135 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E') (A') (E") (E") (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.65287 -1.04927 -0.78820 -0.78820 Alpha virt. eigenvalues -- -0.48534 -0.17516 -0.12122 -0.12122 0.22026 Alpha virt. eigenvalues -- 0.22026 0.22035 0.35377 0.56275 0.56275 Alpha virt. eigenvalues -- 0.62766 1.26410 1.26410 1.63448 1.78169 Alpha virt. eigenvalues -- 1.78169 3.65889 Molecular Orbital Coefficients: 1 2 3 4 5 (A')--O (A')--O (E')--O (E')--O (A")--V Eigenvalues -- -10.65287 -1.04927 -0.78820 -0.78820 -0.48534 1 1 C 1S 0.99285 -0.20905 0.00000 0.00000 0.00000 2 2S 0.04797 0.45147 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.47167 0.22699 0.00000 4 2PY 0.00000 0.00000 -0.22699 0.47167 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63244 6 3S -0.01045 0.40741 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.18937 0.09114 0.00000 8 3PY 0.00000 0.00000 -0.09114 0.18937 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.49398 10 4XX -0.00920 0.00981 0.01039 -0.02158 0.00000 11 4YY -0.00920 0.00981 -0.01039 0.02158 0.00000 12 4ZZ -0.00972 -0.02097 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02492 -0.01199 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00038 0.14641 -0.12196 0.25342 0.00000 17 2S 0.00210 0.01525 -0.05656 0.11752 0.00000 18 3 H 1S -0.00038 0.14641 0.28045 -0.02109 0.00000 19 2S 0.00210 0.01525 0.13005 -0.00978 0.00000 20 4 H 1S -0.00038 0.14641 -0.15849 -0.23233 0.00000 21 2S 0.00210 0.01525 -0.07350 -0.10774 0.00000 6 7 8 9 10 (A')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- -0.17516 -0.12122 -0.12122 0.22026 0.22026 1 1 C 1S -0.14842 0.00000 0.00000 0.00000 0.00000 2 2S 0.33624 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.47051 0.00699 -0.76396 -0.01005 4 2PY 0.00000 0.00699 -0.47051 0.01005 -0.76396 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.90331 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.24188 0.01846 1.77996 0.02341 8 3PY 0.00000 0.01846 -1.24188 -0.02341 1.77996 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01496 0.00050 -0.03371 -0.00139 0.10589 11 4YY -0.01496 -0.00050 0.03371 0.00139 -0.10589 12 4ZZ 0.00884 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03893 0.00058 0.12227 0.00161 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.12442 -0.00267 0.17993 0.00531 -0.40336 17 2S -0.98628 -0.02503 1.68379 0.00754 -0.57296 18 3 H 1S -0.12442 -0.15448 -0.09228 -0.35197 0.19708 19 2S -0.98628 -1.44569 -0.86358 -0.49996 0.27995 20 4 H 1S -0.12442 0.15716 -0.08765 0.34666 0.20627 21 2S -0.98628 1.47072 -0.82022 0.49243 0.29301 11 12 13 14 15 (A")--V (A')--V (E')--V (E')--V (A')--V Eigenvalues -- 0.22035 0.35377 0.56275 0.56275 0.62766 1 1 C 1S 0.00000 -0.07257 0.00000 0.00000 0.01100 2 2S 0.00000 -0.70771 0.00000 0.00000 -1.78237 3 2PX 0.00000 0.00000 0.37513 0.68267 0.00000 4 2PY 0.00000 0.00000 0.68267 -0.37513 0.00000 5 2PZ -1.03955 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.60209 0.00000 0.00000 3.86895 7 3PX 0.00000 0.00000 -0.62241 -1.13268 0.00000 8 3PY 0.00000 0.00000 -1.13268 0.62241 0.00000 9 3PZ 1.11204 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.16248 0.16836 -0.09251 -0.04589 11 4YY 0.00000 -0.16248 -0.16836 0.09251 -0.04589 12 4ZZ 0.00000 0.12279 0.00000 0.00000 -0.11812 13 4XY 0.00000 0.00000 0.10682 0.19440 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.58984 -0.74788 0.41096 0.36480 17 2S 0.00000 0.02665 1.52293 -0.83685 -1.24106 18 3 H 1S 0.00000 -0.58984 0.01804 -0.85317 0.36480 19 2S 0.00000 0.02665 -0.03673 1.73733 -1.24106 20 4 H 1S 0.00000 -0.58984 0.72985 0.44221 0.36480 21 2S 0.00000 0.02665 -1.48620 -0.90047 -1.24106 16 17 18 19 20 (E")--V (E")--V (A')--V (E')--V (E')--V Eigenvalues -- 1.26410 1.26410 1.63448 1.78169 1.78169 1 1 C 1S 0.00000 0.00000 0.05427 0.00000 0.00000 2 2S 0.00000 0.00000 0.20748 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00218 -0.12958 4 2PY 0.00000 0.00000 0.00000 -0.12958 0.00218 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.94853 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00960 -0.57093 8 3PY 0.00000 0.00000 0.00000 -0.57093 0.00960 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.50003 0.95852 -0.01611 11 4YY 0.00000 0.00000 -0.50003 -0.95852 0.01611 12 4ZZ 0.00000 0.00000 1.09998 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01860 1.10681 14 4XZ 0.99992 -0.01259 0.00000 0.00000 0.00000 15 4YZ 0.01259 0.99992 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.42041 0.77635 -0.01305 17 2S 0.00000 0.00000 0.09864 0.00984 -0.00017 18 3 H 1S 0.00000 0.00000 0.42041 -0.37688 0.67887 19 2S 0.00000 0.00000 0.09864 -0.00477 0.00860 20 4 H 1S 0.00000 0.00000 0.42041 -0.39948 -0.66582 21 2S 0.00000 0.00000 0.09864 -0.00506 -0.00844 21 (A')--V Eigenvalues -- 3.65889 1 1 C 1S -0.46475 2 2S 3.04361 3 2PX 0.00000 4 2PY 0.00000 5 2PZ 0.00000 6 3S 1.81918 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.00000 10 4XX -1.85692 11 4YY -1.85692 12 4ZZ -1.80399 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.17823 17 2S -0.44867 18 3 H 1S 0.17823 19 2S -0.44867 20 4 H 1S 0.17823 21 2S -0.44867 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05889 2 2S -0.09351 0.41224 3 2PX 0.00000 0.00000 0.54799 4 2PY 0.00000 0.00000 0.00000 0.54799 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.19108 0.36686 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.22001 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22001 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02238 0.00798 0.00000 -0.02508 0.00000 11 4YY -0.02238 0.00798 0.00000 0.02508 0.00000 12 4ZZ -0.01053 -0.01987 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02896 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06197 0.13216 0.00000 0.29442 0.00000 17 2S -0.00221 0.01397 0.00000 0.13654 0.00000 18 3 H 1S -0.06197 0.13216 0.25498 -0.14721 0.00000 19 2S -0.00221 0.01397 0.11824 -0.06827 0.00000 20 4 H 1S -0.06197 0.13216 -0.25498 -0.14721 0.00000 21 2S -0.00221 0.01397 -0.11824 -0.06827 0.00000 6 7 8 9 10 6 3S 0.33218 7 3PX 0.00000 0.08833 8 3PY 0.00000 0.00000 0.08833 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00819 0.00000 -0.01007 0.00000 0.00151 11 4YY 0.00819 0.00000 0.01007 0.00000 -0.00079 12 4ZZ -0.01689 0.00000 0.00000 0.00000 -0.00023 13 4XY 0.00000 -0.01163 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.11930 0.00000 0.11821 0.00000 -0.01059 17 2S 0.01238 0.00000 0.05482 0.00000 -0.00599 18 3 H 1S 0.11930 0.10237 -0.05910 0.00000 0.00962 19 2S 0.01238 0.04747 -0.02741 0.00000 0.00338 20 4 H 1S 0.11930 -0.10237 -0.05910 0.00000 0.00962 21 2S 0.01238 -0.04747 -0.02741 0.00000 0.00338 11 12 13 14 15 11 4YY 0.00151 12 4ZZ -0.00023 0.00107 13 4XY 0.00000 0.00000 0.00153 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01635 -0.00613 0.00000 0.00000 0.00000 17 2S 0.00651 -0.00068 0.00000 0.00000 0.00000 18 3 H 1S -0.00386 -0.00613 -0.01347 0.00000 0.00000 19 2S -0.00286 -0.00068 -0.00625 0.00000 0.00000 20 4 H 1S -0.00386 -0.00613 0.01347 0.00000 0.00000 21 2S -0.00286 -0.00068 0.00625 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20106 17 2S 0.07782 0.03449 18 3 H 1S -0.03622 -0.03222 0.20106 19 2S -0.03222 -0.01654 0.07782 0.03449 20 4 H 1S -0.03622 -0.03222 -0.03622 -0.03222 0.20106 21 2S -0.03222 -0.01654 -0.03222 -0.01654 0.07782 21 21 2S 0.03449 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05889 2 2S -0.02048 0.41224 3 2PX 0.00000 0.00000 0.54799 4 2PY 0.00000 0.00000 0.00000 0.54799 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03521 0.29799 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12535 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12535 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00177 0.00567 0.00000 0.00000 0.00000 11 4YY -0.00177 0.00567 0.00000 0.00000 0.00000 12 4ZZ -0.00083 -0.01411 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00199 0.03577 0.00000 0.10785 0.00000 17 2S -0.00020 0.00662 0.00000 0.03627 0.00000 18 3 H 1S -0.00199 0.03577 0.08088 0.02696 0.00000 19 2S -0.00020 0.00662 0.02720 0.00907 0.00000 20 4 H 1S -0.00199 0.03577 0.08088 0.02696 0.00000 21 2S -0.00020 0.00662 0.02720 0.00907 0.00000 6 7 8 9 10 6 3S 0.33218 7 3PX 0.00000 0.08833 8 3PY 0.00000 0.00000 0.08833 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00516 0.00000 0.00000 0.00000 0.00151 11 4YY 0.00516 0.00000 0.00000 0.00000 -0.00026 12 4ZZ -0.01064 0.00000 0.00000 0.00000 -0.00008 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 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04475 0.00000 0.06083 0.00000 -0.00123 17 2S 0.00869 0.00000 0.03198 0.00000 -0.00209 18 3 H 1S 0.04475 0.04563 0.01521 0.00000 0.00354 19 2S 0.00869 0.02399 0.00800 0.00000 0.00139 20 4 H 1S 0.04475 0.04563 0.01521 0.00000 0.00354 21 2S 0.00869 0.02399 0.00800 0.00000 0.00139 11 12 13 14 15 11 4YY 0.00151 12 4ZZ -0.00008 0.00107 13 4XY 0.00000 0.00000 0.00153 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00740 -0.00071 0.00000 0.00000 0.00000 17 2S 0.00280 -0.00024 0.00000 0.00000 0.00000 18 3 H 1S -0.00077 -0.00071 0.00340 0.00000 0.00000 19 2S -0.00106 -0.00024 0.00038 0.00000 0.00000 20 4 H 1S -0.00077 -0.00071 0.00340 0.00000 0.00000 21 2S -0.00106 -0.00024 0.00038 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20106 17 2S 0.05123 0.03449 18 3 H 1S -0.00041 -0.00393 0.20106 19 2S -0.00393 -0.00587 0.05123 0.03449 20 4 H 1S -0.00041 -0.00393 -0.00041 -0.00393 0.20106 21 2S -0.00393 -0.00587 -0.00393 -0.00587 0.05123 21 21 2S 0.03449 Gross orbital populations: 1 1 1 C 1S 1.99225 2 2S 0.81414 3 2PX 0.88952 4 2PY 0.88952 5 2PZ 0.00000 6 3S 0.75497 7 3PX 0.35291 8 3PY 0.35291 9 3PZ 0.00000 10 4XX 0.01676 11 4YY 0.01676 12 4ZZ -0.02752 13 4XY 0.00908 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.49628 17 2S 0.14995 18 3 H 1S 0.49628 19 2S 0.14995 20 4 H 1S 0.49628 21 2S 0.14995 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.051795 0.336509 0.336509 0.336509 2 H 0.336509 0.338010 -0.014147 -0.014147 3 H 0.336509 -0.014147 0.338010 -0.014147 4 H 0.336509 -0.014147 -0.014147 0.338010 Mulliken charges: 1 1 C -0.061322 2 H 0.353774 3 H 0.353774 4 H 0.353774 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.000000 Electronic spatial extent (au): = 22.6805 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0725 YY= -4.0725 ZZ= -5.0894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3390 YY= 0.3390 ZZ= -0.6780 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7170 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7170 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1020 YYYY= -8.1020 ZZZZ= -3.6352 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7007 XXZZ= -2.5306 YYZZ= -2.5306 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.537441075414D+00 E-N=-1.069587867010D+02 KE= 3.906799237489D+01 Symmetry A' KE= 3.906799237489D+01 Symmetry A" KE= 2.921804314463D-66 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -10.652875 15.886487 2 (A')--O -1.049274 1.432861 3 (E')--O -0.788204 1.107324 4 (E')--O -0.788204 1.107324 5 (A")--V -0.485341 1.209577 6 (A')--V -0.175156 1.094278 7 (E')--V -0.121220 0.973065 8 (E')--V -0.121220 0.973065 9 (E')--V 0.220262 1.507155 10 (E')--V 0.220262 1.507155 11 (A")--V 0.220350 2.004755 12 (A')--V 0.353768 1.632627 13 (E')--V 0.562748 2.473149 14 (E')--V 0.562748 2.473149 15 (A')--V 0.627661 2.294381 16 (E")--V 1.264101 2.800000 17 (E")--V 1.264101 2.800000 18 (A')--V 1.634481 3.240648 19 (E')--V 1.781686 3.511317 20 (E')--V 1.781686 3.511317 21 (A')--V 3.658893 9.838730 Total kinetic energy from orbitals= 3.906799237489D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402543/Gau-29620.EIn" output file "/scratch/webmo-13362/402543/Gau-29620.EOu" message file "/scratch/webmo-13362/402543/Gau-29620.EMs" fchk file "/scratch/webmo-13362/402543/Gau-29620.EFC" mat. el file "/scratch/webmo-13362/402543/Gau-29620.EUF" Writing Wrt12E file "/scratch/webmo-13362/402543/Gau-29620.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 231 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CH3(+1) methyl cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.65285 2 C 1 s Val( 2s) 1.34029 -0.68483 3 C 1 s Ryd( 3s) 0.00000 1.08519 4 C 1 s Ryd( 4s) 0.00000 3.08937 5 C 1 px Val( 2p) 1.20918 -0.41930 6 C 1 px Ryd( 3p) 0.00000 0.25002 7 C 1 py Val( 2p) 1.20918 -0.41930 8 C 1 py Ryd( 3p) 0.00000 0.25002 9 C 1 pz Val( 2p) 0.00000 -0.47600 10 C 1 pz Ryd( 3p) 0.00000 0.21101 11 C 1 dxy Ryd( 3d) 0.00196 1.69650 12 C 1 dxz Ryd( 3d) 0.00000 1.26410 13 C 1 dyz Ryd( 3d) 0.00000 1.26410 14 C 1 dx2y2 Ryd( 3d) 0.00196 1.69650 15 C 1 dz2 Ryd( 3d) 0.00115 1.57837 16 H 2 s Val( 1s) 0.74543 -0.23997 17 H 2 s Ryd( 2s) 0.00001 0.31942 18 H 3 s Val( 1s) 0.74543 -0.23997 19 H 3 s Ryd( 2s) 0.00001 0.31942 20 H 4 s Val( 1s) 0.74543 -0.23997 21 H 4 s Ryd( 2s) 0.00001 0.31942 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.23630 2.00000 3.75864 0.00506 5.76370 H 2 0.25457 0.00000 0.74543 0.00001 0.74543 H 3 0.25457 0.00000 0.74543 0.00001 0.74543 H 4 0.25457 0.00000 0.74543 0.00001 0.74543 ==================================================================== * Total * 1.00000 2.00000 5.99492 0.00508 8.00000 Natural Population --------------------------------------------------------- Core 2.00000 ( 99.9998% of 2) Valence 5.99492 ( 99.9154% of 6) Natural Minimal Basis 7.99492 ( 99.9365% of 8) Natural Rydberg Basis 0.00508 ( 0.0635% of 8) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.34)2p( 2.42)3d( 0.01) H 2 1s( 0.75) H 3 1s( 0.75) H 4 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 7.99384 0.00616 1 3 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 5.99385 ( 99.897% of 6) ================== ============================= Total Lewis 7.99384 ( 99.923% of 8) ----------------------------------------------------- Valence non-Lewis 0.00614 ( 0.077% of 8) Rydberg non-Lewis 0.00002 ( 0.000% of 8) ================== ============================= Total non-Lewis 0.00616 ( 0.077% of 8) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99795) BD ( 1) C 1- H 2 ( 62.75%) 0.7922* C 1 s( 33.30%)p 2.00( 66.56%)d 0.00( 0.14%) 0.0000 0.5771 0.0000 0.0000 0.0000 0.0000 0.8158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.0169 ( 37.25%) 0.6103* H 2 s(100.00%) 1.0000 0.0002 3. (1.99795) BD ( 1) C 1- H 3 ( 62.75%) 0.7922* C 1 s( 33.30%)p 2.00( 66.56%)d 0.00( 0.14%) 0.0000 0.5771 0.0000 0.0000 0.7065 0.0000 -0.4079 0.0000 0.0000 0.0000 -0.0284 0.0000 0.0000 0.0164 -0.0169 ( 37.25%) 0.6103* H 3 s(100.00%) 1.0000 0.0002 4. (1.99795) BD ( 1) C 1- H 4 ( 62.75%) 0.7922* C 1 s( 33.30%)p 2.00( 66.56%)d 0.00( 0.14%) 0.0000 0.5771 0.0000 0.0000 -0.7065 0.0000 -0.4079 0.0000 0.0000 0.0000 0.0284 0.0000 0.0000 0.0164 -0.0169 ( 37.25%) 0.6103* H 4 s(100.00%) 1.0000 0.0002 ---------------- non-Lewis ---------------------------------------------------- 5. (0.00000) LV ( 1) C 1 s( 0.00%)p 1.00(100.00%) 6. (0.00205) BD*( 1) C 1- H 2 ( 37.25%) 0.6103* C 1 s( 33.30%)p 2.00( 66.56%)d 0.00( 0.14%) 0.0000 -0.5771 0.0000 0.0000 0.0000 0.0000 -0.8158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.0169 ( 62.75%) -0.7922* H 2 s(100.00%) -1.0000 -0.0002 7. (0.00205) BD*( 1) C 1- H 3 ( 37.25%) 0.6103* C 1 s( 33.30%)p 2.00( 66.56%)d 0.00( 0.14%) 0.0000 -0.5771 0.0000 0.0000 -0.7065 0.0000 0.4079 0.0000 0.0000 0.0000 0.0284 0.0000 0.0000 -0.0164 0.0169 ( 62.75%) -0.7922* H 3 s(100.00%) -1.0000 -0.0002 8. (0.00205) BD*( 1) C 1- H 4 ( 37.25%) 0.6103* C 1 s( 33.30%)p 2.00( 66.56%)d 0.00( 0.14%) 0.0000 -0.5771 0.0000 0.0000 0.7065 0.0000 0.4079 0.0000 0.0000 0.0000 -0.0284 0.0000 0.0000 -0.0164 0.0169 ( 62.75%) -0.7922* H 4 s(100.00%) -1.0000 -0.0002 9. (0.00000) RY ( 1) C 1 s( 88.86%)p 0.00( 0.00%)d 0.13( 11.14%) 10. (0.00000) RY ( 2) C 1 s( 97.03%)p 0.00( 0.00%)d 0.03( 2.97%) 11. (0.00000) RY ( 3) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 15. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY ( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 18. (0.00000) RY (10) C 1 s( 14.19%)p 0.00( 0.00%)d 6.05( 85.81%) 19. (0.00001) RY ( 1) H 2 s(100.00%) 20. (0.00001) RY ( 1) H 3 s(100.00%) 21. (0.00001) RY ( 1) H 4 s(100.00%) 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 =============================================================================== None exceeding thresholds 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 2. BD ( 1) C 1- H 2 7. BD*( 1) C 1- H 3 0.69 1.01 0.024 2. BD ( 1) C 1- H 2 8. BD*( 1) C 1- H 4 0.69 1.01 0.024 3. BD ( 1) C 1- H 3 6. BD*( 1) C 1- H 2 0.69 1.01 0.024 3. BD ( 1) C 1- H 3 8. BD*( 1) C 1- H 4 0.69 1.01 0.024 4. BD ( 1) C 1- H 4 6. BD*( 1) C 1- H 2 0.69 1.01 0.024 4. BD ( 1) C 1- H 4 7. BD*( 1) C 1- H 3 0.69 1.01 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.65285 2. BD ( 1) C 1- H 2 1.99795 -0.87417 7(g),8(g) 3. BD ( 1) C 1- H 3 1.99795 -0.87417 6(g),8(g) 4. BD ( 1) C 1- H 4 1.99795 -0.87417 6(g),7(g) ------ non-Lewis ---------------------------------- 5. LV ( 1) C 1 0.00000 -0.47600 6. BD*( 1) C 1- H 2 0.00205 0.13293 7. BD*( 1) C 1- H 3 0.00205 0.13293 8. BD*( 1) C 1- H 4 0.00205 0.13293 9. RY ( 1) C 1 0.00000 1.05577 10. RY ( 2) C 1 0.00000 3.16268 11. RY ( 3) C 1 0.00000 0.25002 12. RY ( 4) C 1 0.00000 0.25002 13. RY ( 5) C 1 0.00000 0.21101 14. RY ( 6) C 1 0.00000 1.68835 15. RY ( 7) C 1 0.00000 1.26410 16. RY ( 8) C 1 0.00000 1.26410 17. RY ( 9) C 1 0.00000 1.68835 18. RY (10) C 1 0.00000 1.53156 19. RY ( 1) H 2 0.00001 0.31929 20. RY ( 1) H 3 0.00001 0.31929 21. RY ( 1) H 4 0.00001 0.31929 ------------------------------- Total Lewis 7.99384 ( 99.9231%) Valence non-Lewis 0.00614 ( 0.0767%) Rydberg non-Lewis 0.00002 ( 0.0002%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 638442 words of 99986600 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00616, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00616 0.00109 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. C 0 1 1 1 2. H 1 0 0 0 3. H 1 0 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. C t 0.0000 1.0000 1.0000 1.0000 c --- 0.7449 0.7449 0.7449 i --- 0.2551 0.2551 0.2551 2. H t 1.0000 0.0000 0.0000 0.0000 c 0.7449 --- 0.0000 0.0000 i 0.2551 --- 0.0000 0.0000 3. H t 1.0000 0.0000 0.0000 0.0000 c 0.7449 0.0000 --- 0.0000 i 0.2551 0.0000 --- 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 c 0.7449 0.0000 0.0000 --- i 0.2551 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.0000 2.2347 0.7653 2. H 1.0000 0.7449 0.2551 3. H 1.0000 0.7449 0.2551 4. H 1.0000 0.7449 0.2551 $NRTSTR STR ! Wgt =100.00% BOND S 1 2 S 1 3 S 1 4 END END $END Maximum scratch memory used by NBO was 929873 words (7.09 MB) Maximum scratch memory used by G09NBO was 10482 words (0.08 MB) Read Unf file /scratch/webmo-13362/402543/Gau-29620.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CH3(+1) methyl cation NAtoms= 4 NBasis= 21 NBsUse= 21 ICharg= 1 Multip= 1 NE= 8 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 N= 4 0 0 0 0 Recovered energy= -39.4803876135 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C1H3(1+)\BESSELMAN\31-Aug-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\CH3(+1) methyl cation\\1,1\C\H,1,1.094817\H,1,1.09481646,2,119.99998 61\H,1,1.09481646,2,119.9999861,3,180.,0\\Version=EM64L-G09RevD.01\Sta te=1-A'\HF=-39.4803876\RMSD=2.144e-09\Dipole=0.,0.,0.\Quadrupole=0.252 0274,-0.5040548,0.2520274,0.,0.,0.\PG=C03H [O(C1),SGH(H3)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 31 05:48:05 2019.