Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125036/Gau-10783.inp" -scrdir="/scratch/webmo-13362/125036/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10784. 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. 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 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-May-2017 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ----------------- Triplet Methylene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C H 1 B1 H 1 B2 2 A1 Variables: B1 1.07944 B2 1.07944 A1 134.96872 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 1.079442 3 1 0 0.763698 0.000000 -0.762864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.079442 0.000000 3 H 1.079442 1.994324 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.103339 2 1 0 0.000000 0.997162 -0.310018 3 1 0 0.000000 -0.997162 -0.310018 --------------------------------------------------------------------- Rotational constants (GHZ): 1713.8920476 252.1567611 219.8162455 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1481252406 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 39 RedAO= T EigKep= 1.53D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1192156. 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. SCF Done: E(UB3LYP) = -39.1666997815 A.U. after 10 cycles NFock= 10 Conv=0.84D-09 -V/T= 2.0044 = 0.0000 = 0.0000 = 1.0000 = 2.0053 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0053, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -10.21821 -0.68429 -0.46272 -0.28414 -0.25009 Alpha virt. eigenvalues -- 0.01754 0.05185 0.06843 0.07084 0.11839 Alpha virt. eigenvalues -- 0.17242 0.39715 0.42957 0.52305 0.52984 Alpha virt. eigenvalues -- 0.58835 0.59922 0.62838 0.63223 0.64986 Alpha virt. eigenvalues -- 0.91238 0.94215 1.60382 1.69262 1.84872 Alpha virt. eigenvalues -- 1.89467 2.20186 2.20418 2.53879 2.64195 Alpha virt. eigenvalues -- 2.68042 2.71499 3.01292 3.18502 3.18514 Alpha virt. eigenvalues -- 3.18567 3.74711 3.96592 23.69002 Beta occ. eigenvalues -- -10.18918 -0.60910 -0.44214 Beta virt. eigenvalues -- -0.09649 -0.07231 0.02627 0.05220 0.08937 Beta virt. eigenvalues -- 0.09553 0.13606 0.18549 0.41380 0.44497 Beta virt. eigenvalues -- 0.59318 0.59354 0.62382 0.62801 0.69741 Beta virt. eigenvalues -- 0.70376 0.70905 0.93335 0.97758 1.61737 Beta virt. eigenvalues -- 1.70958 1.86485 1.90730 2.21946 2.22268 Beta virt. eigenvalues -- 2.54917 2.65914 2.76848 2.79514 3.05805 Beta virt. eigenvalues -- 3.26743 3.32679 3.33048 3.80151 4.01912 Beta virt. eigenvalues -- 23.72354 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -10.21821 -0.68429 -0.46272 -0.28414 -0.25009 1 1 C 1S 0.56244 -0.11572 0.00000 -0.03307 0.00000 2 2S 0.46367 -0.18200 0.00000 -0.05468 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.28071 4 2PY 0.00000 0.00000 0.21696 0.00000 0.00000 5 2PZ 0.00029 -0.02846 0.00000 0.26314 0.00000 6 3S 0.01831 0.50273 0.00000 0.17064 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.43371 8 3PY 0.00000 0.00000 0.29317 0.00000 0.00000 9 3PZ -0.00243 -0.03016 0.00000 0.40090 0.00000 10 4S -0.00357 0.33746 0.00000 0.27546 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.43461 12 4PY 0.00000 0.00000 0.16156 0.00000 0.00000 13 4PZ -0.00054 -0.01472 0.00000 0.36366 0.00000 14 5S -0.00085 0.01214 0.00000 0.02755 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.07442 16 5PY 0.00000 0.00000 0.00702 0.00000 0.00000 17 5PZ 0.00066 -0.00394 0.00000 0.05126 0.00000 18 6D 0 -0.00019 -0.00138 0.00000 0.00446 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00134 20 6D-1 0.00000 0.00000 -0.01068 0.00000 0.00000 21 6D+2 -0.00056 -0.00425 0.00000 0.00760 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00130 0.00408 0.00000 -0.00601 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00741 25 7D-1 0.00000 0.00000 -0.00591 0.00000 0.00000 26 7D+2 -0.00288 0.00683 0.00000 0.00424 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00019 0.10679 0.15422 -0.06189 0.00000 29 2S -0.00635 0.13227 0.21824 -0.10694 0.00000 30 3S 0.00320 0.00094 0.06997 -0.06316 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 0.02240 32 4PY 0.00245 -0.01885 -0.01732 0.01051 0.00000 33 4PZ -0.00145 0.00583 0.00823 0.01483 0.00000 34 3 H 1S 0.00019 0.10679 -0.15422 -0.06189 0.00000 35 2S -0.00635 0.13227 -0.21824 -0.10694 0.00000 36 3S 0.00320 0.00094 -0.06997 -0.06316 0.00000 37 4PX 0.00000 0.00000 0.00000 0.00000 0.02240 38 4PY -0.00245 0.01885 -0.01732 -0.01051 0.00000 39 4PZ -0.00145 0.00583 -0.00823 0.01483 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.01754 0.05185 0.06843 0.07084 0.11839 1 1 C 1S 0.04402 0.00000 0.01664 0.00000 0.03894 2 2S 0.07185 0.00000 0.02666 0.00000 0.06094 3 2PX 0.00000 0.00000 0.00000 -0.12201 0.00000 4 2PY 0.00000 -0.08757 0.00000 0.00000 0.00000 5 2PZ 0.03317 0.00000 -0.09871 0.00000 0.09659 6 3S -0.19860 0.00000 -0.06717 0.00000 -0.09289 7 3PX 0.00000 0.00000 0.00000 -0.14576 0.00000 8 3PY 0.00000 -0.15674 0.00000 0.00000 0.00000 9 3PZ 0.07693 0.00000 -0.11655 0.00000 0.12340 10 4S -0.84830 0.00000 -0.42424 0.00000 -1.78096 11 4PX 0.00000 0.00000 0.00000 -0.41963 0.00000 12 4PY 0.00000 -0.28894 0.00000 0.00000 0.00000 13 4PZ 0.09877 0.00000 -0.31066 0.00000 0.63772 14 5S 1.57865 0.00000 -0.01313 0.00000 -1.87607 15 5PX 0.00000 0.00000 0.00000 1.18677 0.00000 16 5PY 0.00000 1.33772 0.00000 0.00000 0.00000 17 5PZ -0.25107 0.00000 1.21425 0.00000 0.21986 18 6D 0 -0.00012 0.00000 -0.00156 0.00000 -0.00780 19 6D+1 0.00000 0.00000 0.00000 -0.00009 0.00000 20 6D-1 0.00000 0.00328 0.00000 0.00000 0.00000 21 6D+2 0.00028 0.00000 -0.00409 0.00000 -0.02187 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.01633 0.00000 -0.00788 0.00000 -0.01784 24 7D+1 0.00000 0.00000 0.00000 0.00073 0.00000 25 7D-1 0.00000 0.04030 0.00000 0.00000 0.00000 26 7D+2 0.03871 0.00000 -0.01691 0.00000 -0.02433 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00528 -0.03101 0.02836 0.00000 0.09862 29 2S 0.15337 0.10093 0.02010 0.00000 0.24139 30 3S -0.15516 -0.31612 0.30379 0.00000 1.92778 31 4PX 0.00000 0.00000 0.00000 0.00124 0.00000 32 4PY 0.00520 0.00531 -0.00177 0.00000 0.01144 33 4PZ 0.00356 -0.00364 0.00404 0.00000 0.01114 34 3 H 1S -0.00528 0.03101 0.02836 0.00000 0.09862 35 2S 0.15337 -0.10093 0.02010 0.00000 0.24139 36 3S -0.15516 0.31612 0.30379 0.00000 1.92778 37 4PX 0.00000 0.00000 0.00000 0.00124 0.00000 38 4PY -0.00520 0.00531 0.00177 0.00000 -0.01144 39 4PZ 0.00356 0.00364 0.00404 0.00000 0.01114 11 12 13 14 15 (B2)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.17242 0.39715 0.42957 0.52305 0.52984 1 1 C 1S 0.00000 -0.00555 0.00000 0.00000 0.00883 2 2S 0.00000 -0.00905 0.00000 0.00000 0.01743 3 2PX 0.00000 0.00000 0.00000 -0.25434 0.00000 4 2PY -0.16055 0.00000 -0.07193 0.00000 0.00000 5 2PZ 0.00000 -0.02555 0.00000 0.00000 -0.25679 6 3S 0.00000 0.17931 0.00000 0.00000 -0.11192 7 3PX 0.00000 0.00000 0.00000 -0.90056 0.00000 8 3PY -0.15551 0.00000 -0.09404 0.00000 0.00000 9 3PZ 0.00000 -0.03542 0.00000 0.00000 -0.90227 10 4S 0.00000 -0.41963 0.00000 0.00000 -0.27211 11 4PX 0.00000 0.00000 0.00000 1.61123 0.00000 12 4PY -1.63401 0.00000 1.93072 0.00000 0.00000 13 4PZ 0.00000 0.55589 0.00000 0.00000 1.65505 14 5S 0.00000 1.91538 0.00000 0.00000 -0.80879 15 5PX 0.00000 0.00000 0.00000 -0.73625 0.00000 16 5PY -1.27824 0.00000 -1.03071 0.00000 0.00000 17 5PZ 0.00000 -0.63754 0.00000 0.00000 -0.53919 18 6D 0 0.00000 -0.00926 0.00000 0.00000 0.00171 19 6D+1 0.00000 0.00000 0.00000 0.00055 0.00000 20 6D-1 -0.01914 0.00000 0.02325 0.00000 0.00000 21 6D+2 0.00000 -0.02504 0.00000 0.00000 0.00337 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 -0.02938 0.00000 0.00000 -0.03149 24 7D+1 0.00000 0.00000 0.00000 -0.07977 0.00000 25 7D-1 -0.00476 0.00000 0.00261 0.00000 0.00000 26 7D+2 0.00000 -0.00713 0.00000 0.00000 0.13561 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.04382 0.09651 -0.04624 0.00000 -0.04255 29 2S 0.18389 1.21758 -1.27782 0.00000 -0.15708 30 3S 2.70243 -1.90112 0.83530 0.00000 0.83059 31 4PX 0.00000 0.00000 0.00000 -0.00910 0.00000 32 4PY 0.00871 -0.03025 0.08264 0.00000 -0.01712 33 4PZ -0.02731 0.04333 0.01834 0.00000 -0.00162 34 3 H 1S -0.04382 0.09651 0.04624 0.00000 -0.04255 35 2S -0.18389 1.21758 1.27782 0.00000 -0.15708 36 3S -2.70243 -1.90112 -0.83530 0.00000 0.83059 37 4PX 0.00000 0.00000 0.00000 -0.00910 0.00000 38 4PY 0.00871 0.03025 0.08264 0.00000 0.01712 39 4PZ 0.02731 0.04333 -0.01834 0.00000 -0.00162 16 17 18 19 20 (A2)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.58835 0.59922 0.62838 0.63223 0.64986 1 1 C 1S 0.00000 0.00000 -0.00192 0.00000 0.11931 2 2S 0.00000 0.00000 -0.00352 0.00000 0.23355 3 2PX 0.00000 0.00000 0.00000 -0.01029 0.00000 4 2PY 0.00000 0.28292 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.01015 0.00000 0.04145 6 3S 0.00000 0.00000 0.05718 0.00000 -1.85155 7 3PX 0.00000 0.00000 0.00000 -0.05957 0.00000 8 3PY 0.00000 0.82441 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.04237 0.00000 -0.05068 10 4S 0.00000 0.00000 -0.32893 0.00000 4.14362 11 4PX 0.00000 0.00000 0.00000 0.14604 0.00000 12 4PY 0.00000 -2.33318 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.23240 0.00000 -0.48384 14 5S 0.00000 0.00000 -0.00008 0.00000 0.14295 15 5PX 0.00000 0.00000 0.00000 -0.05955 0.00000 16 5PY 0.00000 -0.61627 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 -0.06018 0.00000 -0.24063 18 6D 0 0.00000 0.00000 0.00688 0.00000 -0.00853 19 6D+1 0.00000 0.00000 0.00000 0.00802 0.00000 20 6D-1 0.00000 0.01247 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00359 0.00000 -0.02393 22 6D-2 0.00571 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.95379 0.00000 -0.15127 24 7D+1 0.00000 0.00000 0.00000 0.98154 0.00000 25 7D-1 0.00000 0.45654 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.24593 0.00000 -0.46244 27 7D-2 0.94601 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00000 -0.09989 0.00022 0.00000 0.07643 29 2S 0.00000 -0.20320 0.16323 0.00000 -0.42713 30 3S 0.00000 2.49362 0.05273 0.00000 -1.41692 31 4PX 0.05290 0.00000 0.00000 -0.02857 0.00000 32 4PY 0.00000 -0.08169 -0.02413 0.00000 0.15180 33 4PZ 0.00000 0.03462 -0.01616 0.00000 -0.09467 34 3 H 1S 0.00000 0.09989 0.00022 0.00000 0.07643 35 2S 0.00000 0.20320 0.16323 0.00000 -0.42713 36 3S 0.00000 -2.49362 0.05273 0.00000 -1.41692 37 4PX -0.05290 0.00000 0.00000 -0.02857 0.00000 38 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0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00000 0.01608 0.00394 0.00014 0.00000 29 2S 0.00000 0.03998 0.01087 0.00008 0.00000 30 3S 0.00000 0.01026 0.00445 -0.00115 0.00000 31 4PX 0.00274 0.00000 0.00000 0.00000 0.00020 32 4PY 0.00000 -0.00021 0.00047 0.00001 0.00000 33 4PZ 0.00000 0.00034 0.00122 0.00001 0.00000 34 3 H 1S 0.00000 0.01608 0.00394 0.00014 0.00000 35 2S 0.00000 0.03998 0.01087 0.00008 0.00000 36 3S 0.00000 0.01026 0.00445 -0.00115 0.00000 37 4PX 0.00274 0.00000 0.00000 0.00000 0.00020 38 4PY 0.00000 -0.00021 0.00047 0.00001 0.00000 39 4PZ 0.00000 0.00034 0.00122 0.00001 0.00000 16 17 18 19 20 16 5PY 0.00019 17 5PZ 0.00000 0.00265 18 6D 0 0.00000 0.00000 0.00006 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00031 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00003 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00040 0.00021 0.00007 0.00000 0.00050 29 2S 0.00137 0.00080 0.00006 0.00000 0.00045 30 3S 0.00063 0.00058 0.00000 0.00000 0.00002 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY -0.00003 0.00001 0.00000 0.00000 0.00010 33 4PZ 0.00000 0.00008 0.00000 0.00000 -0.00003 34 3 H 1S 0.00040 0.00021 0.00007 0.00000 0.00050 35 2S 0.00137 0.00080 0.00006 0.00000 0.00045 36 3S 0.00063 0.00058 0.00000 0.00000 0.00002 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY -0.00003 0.00001 0.00000 0.00000 0.00010 39 4PZ 0.00000 0.00008 0.00000 0.00000 -0.00003 21 22 23 24 25 21 6D+2 0.00035 22 6D-2 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00007 24 7D+1 0.00000 0.00000 0.00000 0.00005 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00004 26 7D+2 0.00011 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00046 0.00000 -0.00004 0.00000 0.00030 29 2S 0.00037 0.00000 -0.00007 0.00000 0.00036 30 3S 0.00001 0.00000 -0.00001 0.00000 0.00003 31 4PX 0.00000 0.00000 0.00000 0.00003 0.00000 32 4PY 0.00007 0.00000 0.00001 0.00000 0.00001 33 4PZ 0.00000 0.00000 0.00003 0.00000 -0.00002 34 3 H 1S 0.00046 0.00000 -0.00004 0.00000 0.00030 35 2S 0.00037 0.00000 -0.00007 0.00000 0.00036 36 3S 0.00001 0.00000 -0.00001 0.00000 0.00003 37 4PX 0.00000 0.00000 0.00000 0.00003 0.00000 38 4PY 0.00007 0.00000 0.00001 0.00000 0.00001 39 4PZ 0.00000 0.00000 0.00003 0.00000 -0.00002 26 27 28 29 30 26 7D+2 0.00026 27 7D-2 0.00000 0.00000 28 2 H 1S 0.00041 0.00000 0.07987 29 2S 0.00048 0.00000 0.08044 0.16401 30 3S 0.00005 0.00000 0.01180 0.03741 0.01677 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00041 0.00000 0.00000 -0.00062 -0.00168 35 2S 0.00048 0.00000 -0.00062 -0.00564 -0.00668 36 3S 0.00005 0.00000 -0.00168 -0.00668 -0.00358 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY -0.00002 0.00000 0.00000 -0.00016 -0.00021 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00050 32 4PY 0.00000 0.00162 33 4PZ 0.00000 0.00000 0.00060 34 3 H 1S 0.00000 0.00000 0.00000 0.07987 35 2S 0.00000 -0.00016 0.00000 0.08044 0.16401 36 3S 0.00000 -0.00021 0.00000 0.01180 0.03741 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 3S 0.01677 37 4PX 0.00000 0.00050 38 4PY 0.00000 0.00000 0.00162 39 4PZ 0.00000 0.00000 0.00000 0.00060 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.10383 0.55183 0.55200 -0.00018 2 2S 0.88547 0.44232 0.44315 -0.00082 3 2PX 0.18468 0.18468 0.00000 0.18468 4 2PY 0.23525 0.12161 0.11364 0.00798 5 2PZ 0.17374 0.16698 0.00676 0.16023 6 3S 0.80049 0.45397 0.34652 0.10745 7 3PX 0.40057 0.40057 0.00000 0.40057 8 3PY 0.48605 0.26158 0.22447 0.03711 9 3PZ 0.37841 0.36377 0.01463 0.34914 10 4S 0.61084 0.34868 0.26216 0.08651 11 4PX 0.36554 0.36554 0.00000 0.36554 12 4PY 0.24591 0.13402 0.11189 0.02213 13 4PZ 0.30557 0.29998 0.00559 0.29438 14 5S 0.01581 0.00989 0.00591 0.00398 15 5PX 0.03556 0.03556 0.00000 0.03556 16 5PY 0.00807 0.00298 0.00510 -0.00212 17 5PZ 0.02373 0.02358 0.00015 0.02343 18 6D 0 0.00030 0.00009 0.00021 -0.00012 19 6D+1 -0.00001 -0.00001 0.00000 -0.00001 20 6D-1 0.00243 0.00101 0.00142 -0.00042 21 6D+2 0.00229 0.00065 0.00164 -0.00098 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00011 -0.00039 0.00028 -0.00067 24 7D+1 0.00012 0.00012 0.00000 0.00012 25 7D-1 0.00143 0.00127 0.00016 0.00111 26 7D+2 0.00221 -0.00050 0.00271 -0.00321 27 7D-2 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.26975 0.13285 0.13690 -0.00405 29 2S 0.49067 0.23411 0.25656 -0.02246 30 3S 0.07619 0.02845 0.04774 -0.01929 31 4PX 0.00678 0.00678 0.00000 0.00678 32 4PY 0.01536 0.00801 0.00735 0.00065 33 4PZ 0.00718 0.00493 0.00225 0.00268 34 3 H 1S 0.26975 0.13285 0.13690 -0.00405 35 2S 0.49067 0.23411 0.25656 -0.02246 36 3S 0.07619 0.02845 0.04774 -0.01929 37 4PX 0.00678 0.00678 0.00000 0.00678 38 4PY 0.01536 0.00801 0.00735 0.00065 39 4PZ 0.00718 0.00493 0.00225 0.00268 Condensed to atoms (all electrons): 1 2 3 1 C 5.525844 0.371158 0.371158 2 H 0.371158 0.522677 -0.027914 3 H 0.371158 -0.027914 0.522677 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.114712 -0.021667 -0.021667 2 H -0.021667 -0.024791 0.010770 3 H -0.021667 0.010770 -0.024791 Mulliken charges and spin densities: 1 2 1 C -0.268160 2.071377 2 H 0.134080 -0.035688 3 H 0.134080 -0.035688 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 Electronic spatial extent (au): = 24.5695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6581 Tot= 0.6581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4390 YY= -5.9245 ZZ= -7.9003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0177 YY= 1.4967 ZZ= -0.4790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1408 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3970 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0315 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6584 YYYY= -13.8972 ZZZZ= -11.6790 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8206 XXZZ= -3.9014 YYZZ= -4.4727 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.148125240574D+00 E-N=-1.029425029943D+02 KE= 3.899621441048D+01 Symmetry A1 KE= 3.580923536990D+01 Symmetry A2 KE=-1.703443659364D-19 Symmetry B1 KE= 1.166998748920D+00 Symmetry B2 KE= 2.019980291661D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.218209 15.943877 2 (A1)--O -0.684293 1.408469 3 (B2)--O -0.462724 1.025602 4 (A1)--O -0.284142 1.197507 5 (B1)--O -0.250088 1.166999 6 (A1)--V 0.017541 0.325361 7 (B2)--V 0.051846 0.221755 8 (A1)--V 0.068431 0.268133 9 (B1)--V 0.070835 0.288965 10 (A1)--V 0.118388 0.695226 11 (B2)--V 0.172423 0.638283 12 (A1)--V 0.397153 0.878531 13 (B2)--V 0.429568 0.819216 14 (B1)--V 0.523048 1.464614 15 (A1)--V 0.529839 1.524181 16 (A2)--V 0.588354 1.107594 17 (B2)--V 0.599225 1.816117 18 (A1)--V 0.628382 1.100977 19 (B1)--V 0.632227 1.101809 20 (A1)--V 0.649862 2.309230 21 (B2)--V 0.912379 1.477141 22 (A1)--V 0.942152 1.479653 23 (B1)--V 1.603815 2.296989 24 (B2)--V 1.692624 2.322206 25 (A2)--V 1.848718 2.446349 26 (A1)--V 1.894675 2.805646 27 (A1)--V 2.201864 3.501677 28 (B2)--V 2.204177 4.145428 29 (B2)--V 2.538790 3.696241 30 (A1)--V 2.641946 4.145917 31 (B1)--V 2.680423 6.256464 32 (A1)--V 2.714987 6.204292 33 (B2)--V 3.012919 5.849511 34 (A1)--V 3.185020 4.902040 35 (B1)--V 3.185136 4.901198 36 (A2)--V 3.185669 4.907718 37 (A1)--V 3.747109 5.673047 38 (B2)--V 3.965921 6.016108 39 (A1)--V 23.690023 60.271315 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -10.189178 15.985460 2 (A1)--O -0.609100 1.273922 3 (B2)--O -0.442139 0.994378 4 (A1)--V -0.096491 0.884067 5 (B1)--V -0.072312 0.792580 6 (A1)--V 0.026275 0.292353 7 (B2)--V 0.052198 0.214971 8 (A1)--V 0.089368 0.415678 9 (B1)--V 0.095533 0.456107 10 (A1)--V 0.136059 0.689766 11 (B2)--V 0.185486 0.619837 12 (A1)--V 0.413803 0.889964 13 (B2)--V 0.444966 0.809383 14 (A1)--V 0.593181 1.683146 15 (B1)--V 0.593543 1.628031 16 (B2)--V 0.623821 1.883727 17 (A2)--V 0.628005 1.105134 18 (A1)--V 0.697405 2.302824 19 (A1)--V 0.703755 1.190242 20 (B1)--V 0.709051 1.092159 21 (B2)--V 0.933347 1.467277 22 (A1)--V 0.977584 1.471951 23 (B1)--V 1.617375 2.301400 24 (B2)--V 1.709578 2.317922 25 (A2)--V 1.864851 2.442952 26 (A1)--V 1.907298 2.808450 27 (B2)--V 2.219463 4.182901 28 (A1)--V 2.222678 3.536193 29 (B2)--V 2.549169 3.703487 30 (A1)--V 2.659142 4.112482 31 (B1)--V 2.768482 6.295644 32 (A1)--V 2.795143 6.280154 33 (B2)--V 3.058048 5.811749 34 (A2)--V 3.267434 4.913575 35 (A1)--V 3.326789 4.912047 36 (B1)--V 3.330480 4.911115 37 (A1)--V 3.801506 5.658184 38 (B2)--V 4.019115 6.021974 39 (A1)--V 23.723542 60.248195 Total kinetic energy from orbitals= 3.899621441048D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.39644 222.83466 79.51294 74.32964 2 H(1) -0.00603 -13.47645 -4.80873 -4.49526 3 H(1) -0.00603 -13.47645 -4.80873 -4.49526 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.692458 -1.125627 0.433169 2 Atom -0.062279 0.117100 -0.054821 3 Atom -0.062279 0.117100 -0.054821 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.078409 3 Atom 0.000000 0.000000 0.078409 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1256 -151.048 -53.898 -50.384 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4332 58.127 20.741 19.389 0.0000 0.0000 1.0000 Bcc 0.6925 92.921 33.157 30.995 1.0000 0.0000 0.0000 Baa -0.0852 -45.464 -16.223 -15.165 0.0000 0.3614 0.9324 2 H(1) Bbb -0.0623 -33.229 -11.857 -11.084 1.0000 0.0000 0.0000 Bcc 0.1475 78.693 28.080 26.249 0.0000 0.9324 -0.3614 Baa -0.0852 -45.464 -16.223 -15.165 0.0000 -0.3614 0.9324 3 H(1) Bbb -0.0623 -33.229 -11.857 -11.084 1.0000 0.0000 0.0000 Bcc 0.1475 78.693 28.080 26.249 0.0000 0.9324 0.3614 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/125036/Gau-10784.EIn" output file "/scratch/webmo-13362/125036/Gau-10784.EOu" message file "/scratch/webmo-13362/125036/Gau-10784.EMs" fchk file "/scratch/webmo-13362/125036/Gau-10784.EFC" mat. el file "/scratch/webmo-13362/125036/Gau-10784.EUF" Writing Wrt12E file "/scratch/webmo-13362/125036/Gau-10784.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 780 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 BETA 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 BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA 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 BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 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 1996-2016 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: Triplet Methylene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy Spin ------------------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.21812 0.00000 2 C 1 s Val( 2s) 1.30908 -0.40287 0.17468 3 C 1 s Ryd( 3s) 0.00060 0.64678 0.00060 4 C 1 s Ryd( 4s) 0.00000 4.83876 0.00000 5 C 1 s Ryd( 5s) 0.00000 19.15361 0.00000 6 C 1 px Val( 2p) 0.99726 -0.24771 0.99726 7 C 1 px Ryd( 3p) 0.00207 0.41733 0.00207 8 C 1 px Ryd( 5p) 0.00000 1.90140 0.00000 9 C 1 px Ryd( 4p) 0.00000 0.95065 0.00000 10 C 1 py Val( 2p) 1.02380 -0.02997 0.02906 11 C 1 py Ryd( 3p) 0.00323 0.52921 0.00038 12 C 1 py Ryd( 4p) 0.00003 2.50391 -0.00001 13 C 1 py Ryd( 5p) 0.00000 0.92531 0.00000 14 C 1 pz Val( 2p) 0.89107 -0.21411 0.84152 15 C 1 pz Ryd( 3p) 0.00102 0.42901 -0.00019 16 C 1 pz Ryd( 4p) 0.00000 1.92971 0.00000 17 C 1 pz Ryd( 5p) 0.00000 0.95903 0.00000 18 C 1 dxy Ryd( 3d) 0.00000 1.26627 0.00000 19 C 1 dxy Ryd( 4d) 0.00000 2.63809 0.00000 20 C 1 dxz Ryd( 3d) 0.00013 1.12508 0.00013 21 C 1 dxz Ryd( 4d) 0.00003 2.71120 0.00003 22 C 1 dyz Ryd( 3d) 0.00282 1.70444 -0.00001 23 C 1 dyz Ryd( 4d) 0.00000 2.81685 0.00000 24 C 1 dx2y2 Ryd( 3d) 0.00152 1.66201 -0.00078 25 C 1 dx2y2 Ryd( 4d) 0.00001 2.86564 0.00000 26 C 1 dz2 Ryd( 3d) 0.00018 1.30533 -0.00006 27 C 1 dz2 Ryd( 4d) 0.00004 2.68092 0.00004 28 H 2 s Val( 1s) 0.88208 -0.01029 -0.02256 29 H 2 s Ryd( 2s) 0.00015 0.44598 0.00008 30 H 2 s Ryd( 3s) 0.00000 2.04962 0.00000 31 H 2 px Ryd( 2p) 0.00026 1.65291 0.00026 32 H 2 py Ryd( 2p) 0.00081 2.30931 -0.00012 33 H 2 pz Ryd( 2p) 0.00024 1.84160 -0.00002 34 H 3 s Val( 1s) 0.88208 -0.01029 -0.02256 35 H 3 s Ryd( 2s) 0.00015 0.44598 0.00008 36 H 3 s Ryd( 3s) 0.00000 2.04962 0.00000 37 H 3 px Ryd( 2p) 0.00026 1.65291 0.00026 38 H 3 py Ryd( 2p) 0.00081 2.30931 -0.00012 39 H 3 pz Ryd( 2p) 0.00024 1.84160 -0.00002 Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- C 1 -0.23290 1.99999 4.22121 0.01170 6.23290 2.04473 H 2 0.11645 0.00000 0.88208 0.00147 0.88355 -0.02237 H 3 0.11645 0.00000 0.88208 0.00147 0.88355 -0.02237 =============================================================================== * Total * 0.00000 1.99999 5.98538 0.01463 8.00000 2.00000 Natural Population --------------------------------------------------------- Core 1.99999 ( 99.9996% of 2) Valence 5.98538 ( 99.7563% of 6) Natural Minimal Basis 7.98537 ( 99.8171% of 8) Natural Rydberg Basis 0.01463 ( 0.1829% of 8) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.31)2p( 2.91)3p( 0.01) H 2 1s( 0.88) H 3 1s( 0.88) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.21812 2 C 1 s Val( 2s) 0.74188 -0.40287 3 C 1 s Ryd( 3s) 0.00060 0.64678 4 C 1 s Ryd( 4s) 0.00000 4.83876 5 C 1 s Ryd( 5s) 0.00000 19.15361 6 C 1 px Val( 2p) 0.99726 -0.24771 7 C 1 px Ryd( 3p) 0.00207 0.41733 8 C 1 px Ryd( 5p) 0.00000 1.90140 9 C 1 px Ryd( 4p) 0.00000 0.95065 10 C 1 py Val( 2p) 0.52643 -0.02997 11 C 1 py Ryd( 3p) 0.00180 0.52921 12 C 1 py Ryd( 4p) 0.00001 2.50391 13 C 1 py Ryd( 5p) 0.00000 0.92531 14 C 1 pz Val( 2p) 0.86629 -0.21411 15 C 1 pz Ryd( 3p) 0.00042 0.42901 16 C 1 pz Ryd( 4p) 0.00000 1.92971 17 C 1 pz Ryd( 5p) 0.00000 0.95903 18 C 1 dxy Ryd( 3d) 0.00000 1.26627 19 C 1 dxy Ryd( 4d) 0.00000 2.63809 20 C 1 dxz Ryd( 3d) 0.00013 1.12508 21 C 1 dxz Ryd( 4d) 0.00003 2.71120 22 C 1 dyz Ryd( 3d) 0.00140 1.70444 23 C 1 dyz Ryd( 4d) 0.00000 2.81685 24 C 1 dx2y2 Ryd( 3d) 0.00037 1.66201 25 C 1 dx2y2 Ryd( 4d) 0.00000 2.86564 26 C 1 dz2 Ryd( 3d) 0.00006 1.30533 27 C 1 dz2 Ryd( 4d) 0.00004 2.68092 28 H 2 s Val( 1s) 0.42976 -0.01029 29 H 2 s Ryd( 2s) 0.00012 0.44598 30 H 2 s Ryd( 3s) 0.00000 2.04962 31 H 2 px Ryd( 2p) 0.00026 1.65291 32 H 2 py Ryd( 2p) 0.00035 2.30931 33 H 2 pz Ryd( 2p) 0.00011 1.84160 34 H 3 s Val( 1s) 0.42976 -0.01029 35 H 3 s Ryd( 2s) 0.00012 0.44598 36 H 3 s Ryd( 3s) 0.00000 2.04962 37 H 3 px Ryd( 2p) 0.00026 1.65291 38 H 3 py Ryd( 2p) 0.00035 2.30931 39 H 3 pz Ryd( 2p) 0.00011 1.84160 Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -1.13882 1.00000 3.13187 0.00695 4.13882 H 2 0.06941 0.00000 0.42976 0.00083 0.43059 H 3 0.06941 0.00000 0.42976 0.00083 0.43059 ==================================================================== * Total * -1.00000 1.00000 3.99139 0.00861 5.00000 Natural Population --------------------------------------------------------- Core 1.00000 ( 99.9995% of 1) Valence 3.99139 ( 99.7848% of 4) Natural Minimal Basis 4.99139 ( 99.8277% of 5) Natural Rydberg Basis 0.00861 ( 0.1723% of 5) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.74)2p( 2.39) H 2 1s( 0.43) H 3 1s( 0.43) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 4.99570 0.00430 1 2 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 3.99571 ( 99.893% of 4) ================== ============================= Total Lewis 4.99570 ( 99.914% of 5) ----------------------------------------------------- Valence non-Lewis 0.00330 ( 0.066% of 5) Rydberg non-Lewis 0.00100 ( 0.020% of 5) ================== ============================= Total non-Lewis 0.00430 ( 0.086% of 5) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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 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. (0.99965) LP ( 1) C 1 s( 33.96%)p 1.94( 66.03%)d 0.00( 0.01%) 0.0000 0.5825 -0.0187 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8123 -0.0204 -0.0009 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0016 -0.0079 0.0053 3. (0.99949) LP ( 2) C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0455 0.0005 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (0.99828) BD ( 1) C 1- H 2 ( 57.01%) 0.7551* C 1 s( 33.03%)p 2.02( 66.81%)d 0.00( 0.16%) 0.0000 0.5745 0.0143 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.7050 0.0413 -0.0032 0.0002 -0.4116 -0.0015 0.0011 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0364 0.0016 -0.0171 -0.0012 -0.0005 -0.0029 ( 42.99%) 0.6557* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0046 -0.0003 0.0000 -0.0280 0.0010 5. (0.99828) BD ( 1) C 1- H 3 ( 57.01%) 0.7551* C 1 s( 33.03%)p 2.02( 66.81%)d 0.00( 0.16%) 0.0000 0.5745 0.0143 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0413 0.0032 -0.0002 -0.4116 -0.0015 0.0011 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0364 -0.0016 -0.0171 -0.0012 -0.0005 -0.0029 ( 42.99%) 0.6557* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0046 -0.0003 0.0000 0.0280 0.0010 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00165) BD*( 1) C 1- H 2 ( 42.99%) 0.6557* C 1 s( 33.03%)p 2.02( 66.81%)d 0.00( 0.16%) 0.0000 -0.5745 -0.0143 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7050 -0.0413 0.0032 -0.0002 0.4116 0.0015 -0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 0.0364 -0.0016 0.0171 0.0012 0.0005 0.0029 ( 57.01%) -0.7551* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0046 0.0003 0.0000 0.0280 -0.0010 7. (0.00165) BD*( 1) C 1- H 3 ( 42.99%) 0.6557* C 1 s( 33.03%)p 2.02( 66.81%)d 0.00( 0.16%) 0.0000 -0.5745 -0.0143 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.7050 0.0413 -0.0032 0.0002 0.4116 0.0015 -0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0364 0.0016 0.0171 0.0012 0.0005 0.0029 ( 57.01%) -0.7551* H 3 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0046 0.0003 0.0000 -0.0280 -0.0010 8. (0.00000) RY ( 1) C 1 s( 38.16%)p 0.50( 19.26%)d 1.12( 42.59%) 9. (0.00000) RY ( 2) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 10. (0.00000) RY ( 3) C 1 s( 99.99%)p 0.00( 0.01%)d 0.00( 0.00%) 11. (0.00000) RY ( 4) C 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 16. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY (10) C 1 s( 0.16%)p99.99( 99.68%)d 1.02( 0.16%) 18. (0.00000) RY (11) C 1 s( 31.46%)p 2.18( 68.54%)d 0.00( 0.00%) 19. (0.00000) RY (12) C 1 s( 1.56%)p63.26( 98.44%)d 0.00( 0.00%) 20. (0.00000) RY (13) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY (14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY (15) C 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 23. (0.00000) RY (16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 25. (0.00000) RY (18) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY (19) C 1 s( 23.24%)p 0.49( 11.45%)d 2.81( 65.31%) 27. (0.00000) RY (20) C 1 s( 1.34%)p 0.50( 0.67%)d73.04( 97.99%) 28. (0.00000) RY (21) C 1 s( 2.37%)p 0.50( 1.19%)d40.62( 96.44%) 29. (0.00000) RY (22) C 1 s( 1.70%)p 0.50( 0.85%)d57.34( 97.45%) 30. (0.00026) RY ( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 31. (0.00020) RY ( 2) H 2 s( 48.75%)p 1.05( 51.25%) -0.0005 0.6951 0.0662 0.0000 -0.1591 -0.6980 32. (0.00005) RY ( 3) H 2 s( 19.56%)p 4.11( 80.44%) 33. (0.00000) RY ( 4) H 2 s( 89.35%)p 0.12( 10.65%) 34. (0.00000) RY ( 5) H 2 s( 42.42%)p 1.36( 57.58%) 35. (0.00026) RY ( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 36. (0.00020) RY ( 2) H 3 s( 48.75%)p 1.05( 51.25%) -0.0005 0.6951 0.0662 0.0000 0.1591 -0.6980 37. (0.00005) RY ( 3) H 3 s( 19.56%)p 4.11( 80.44%) 38. (0.00000) RY ( 4) H 3 s( 89.35%)p 0.12( 10.65%) 39. (0.00000) RY ( 5) H 3 s( 42.42%)p 1.36( 57.58%) 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 =============================================================================== 2. LP ( 1) C 1 -- -- 0.0 0.0 -- -- -- -- 3. LP ( 2) C 1 -- -- 90.1 180.0 -- -- -- -- 4. BD ( 1) C 1- H 2 112.5 90.0 117.4 90.0 4.9 -- -- -- 5. BD ( 1) C 1- H 3 112.5 270.0 117.4 270.0 4.9 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 3. LP ( 2) C 1 30. RY ( 1) H 2 0.28 1.90 0.029 3. LP ( 2) C 1 35. RY ( 1) H 3 0.28 1.90 0.029 4. BD ( 1) C 1- H 2 7. BD*( 1) C 1- H 3 1.03 0.94 0.039 5. BD ( 1) C 1- H 3 6. BD*( 1) C 1- H 2 1.03 0.94 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.21812 2. LP ( 1) C 1 0.99965 -0.34759 3. LP ( 2) C 1 0.99949 -0.24915 30(v),35(v) 4. BD ( 1) C 1- H 2 0.99828 -0.53975 7(g) 5. BD ( 1) C 1- H 3 0.99828 -0.53975 6(g) ------ non-Lewis ---------------------------------- 6. BD*( 1) C 1- H 2 0.00165 0.39562 7. BD*( 1) C 1- H 3 0.00165 0.39562 8. RY ( 1) C 1 0.00000 2.39312 9. RY ( 2) C 1 0.00000 4.56776 10. RY ( 3) C 1 0.00000 16.20930 11. RY ( 4) C 1 0.00000 0.41872 12. RY ( 5) C 1 0.00000 1.90140 13. RY ( 6) C 1 0.00000 0.95065 14. RY ( 7) C 1 0.00000 0.51604 15. RY ( 8) C 1 0.00000 2.50436 16. RY ( 9) C 1 0.00000 0.92530 17. RY (10) C 1 0.00000 0.45995 18. RY (11) C 1 0.00000 2.53802 19. RY (12) C 1 0.00000 0.83287 20. RY (13) C 1 0.00000 1.26627 21. RY (14) C 1 0.00000 2.63809 22. RY (15) C 1 0.00000 1.12504 23. RY (16) C 1 0.00000 2.71129 24. RY (17) C 1 0.00000 1.69710 25. RY (18) C 1 0.00000 2.81709 26. RY (19) C 1 0.00000 2.31908 27. RY (20) C 1 0.00000 3.06218 28. RY (21) C 1 0.00000 1.30125 29. RY (22) C 1 0.00000 2.78116 30. RY ( 1) H 2 0.00026 1.65291 31. RY ( 2) H 2 0.00020 1.15671 32. RY ( 3) H 2 0.00005 1.83828 33. RY ( 4) H 2 0.00000 2.02419 34. RY ( 5) H 2 0.00000 1.62445 35. RY ( 1) H 3 0.00026 1.65291 36. RY ( 2) H 3 0.00020 1.15671 37. RY ( 3) H 3 0.00005 1.83828 38. RY ( 4) H 3 0.00000 2.02419 39. RY ( 5) H 3 0.00000 1.62445 ------------------------------- Total Lewis 4.99570 ( 99.9140%) Valence non-Lewis 0.00330 ( 0.0660%) Rydberg non-Lewis 0.00100 ( 0.0200%) ------------------------------- Total unit 1 5.00000 (100.0000%) Charge unit 1 -1.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 704053 words of 99983349 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 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00430, f(w)=0.77652 converged after 2 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00430 0.00055 0.77652 0.81885 0.81885 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 2 1 1 2. H 1 0 0 3. H 1 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 99.66 2 0.17 ( C 1- H 2), ( C 1- H 3), C 1, H 3 3 0.17 ( C 1- H 2), ( C 1- H 3), C 1, H 2 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 1.0017 0.4983 0.4983 c --- 0.4284 0.4284 i --- 0.0699 0.0699 2. H t 0.4983 0.0008 0.0000 c 0.4284 --- 0.0000 i 0.0699 --- 0.0000 3. H t 0.4983 0.0000 0.0008 c 0.4284 0.0000 --- i 0.0699 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 0.9966 0.8569 0.1397 2. H 0.4983 0.4284 0.0699 3. H 0.4983 0.4284 0.0699 $NRTSTRA STR ! Wgt = 99.66% LONE 1 2 END BOND S 1 2 S 1 3 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.00000 -10.18912 2 C 1 s Val( 2s) 0.56720 -0.25904 3 C 1 s Ryd( 4s) 0.00000 0.69743 4 C 1 s Ryd( 3s) 0.00000 4.85035 5 C 1 s Ryd( 5s) 0.00000 19.18250 6 C 1 px Val( 2p) 0.00000 -0.04678 7 C 1 px Ryd( 3p) 0.00000 0.48896 8 C 1 px Ryd( 4p) 0.00000 1.97072 9 C 1 px Ryd( 5p) 0.00000 0.97225 10 C 1 py Val( 2p) 0.49737 0.02399 11 C 1 py Ryd( 3p) 0.00142 0.54574 12 C 1 py Ryd( 4p) 0.00002 2.53501 13 C 1 py Ryd( 5p) 0.00000 0.92963 14 C 1 pz Val( 2p) 0.02478 -0.03430 15 C 1 pz Ryd( 3p) 0.00060 0.49041 16 C 1 pz Ryd( 5p) 0.00000 1.99544 17 C 1 pz Ryd( 4p) 0.00000 0.97902 18 C 1 dxy Ryd( 3d) 0.00000 1.34001 19 C 1 dxy Ryd( 4d) 0.00000 2.69277 20 C 1 dxz Ryd( 4d) 0.00000 1.24540 21 C 1 dxz Ryd( 3d) 0.00000 2.81316 22 C 1 dyz Ryd( 3d) 0.00141 1.76296 23 C 1 dyz Ryd( 4d) 0.00000 2.86639 24 C 1 dx2y2 Ryd( 3d) 0.00115 1.73337 25 C 1 dx2y2 Ryd( 4d) 0.00000 2.92863 26 C 1 dz2 Ryd( 3d) 0.00012 1.41078 27 C 1 dz2 Ryd( 4d) 0.00000 2.76581 28 H 2 s Val( 1s) 0.45232 -0.00996 29 H 2 s Ryd( 2s) 0.00003 0.44618 30 H 2 s Ryd( 3s) 0.00000 2.05266 31 H 2 px Ryd( 2p) 0.00000 1.66297 32 H 2 py Ryd( 2p) 0.00047 2.32169 33 H 2 pz Ryd( 2p) 0.00013 1.84784 34 H 3 s Val( 1s) 0.45232 -0.00996 35 H 3 s Ryd( 2s) 0.00003 0.44618 36 H 3 s Ryd( 3s) 0.00000 2.05266 37 H 3 px Ryd( 2p) 0.00000 1.66297 38 H 3 py Ryd( 2p) 0.00047 2.32169 39 H 3 pz Ryd( 2p) 0.00013 1.84784 Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.90592 1.00000 1.08934 0.00475 2.09408 H 2 0.04704 0.00000 0.45232 0.00064 0.45296 H 3 0.04704 0.00000 0.45232 0.00064 0.45296 ==================================================================== * Total * 1.00000 1.00000 1.99398 0.00602 3.00000 Natural Population --------------------------------------------------------- Core 1.00000 ( 99.9996% of 1) Valence 1.99398 ( 99.6992% of 2) Natural Minimal Basis 2.99398 ( 99.7994% of 3) Natural Rydberg Basis 0.00602 ( 0.2006% of 3) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.57)2p( 0.52) H 2 1s( 0.45) H 3 1s( 0.45) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 2.99537 0.00463 1 2 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 1.99538 ( 99.769% of 2) ================== ============================= Total Lewis 2.99537 ( 99.846% of 3) ----------------------------------------------------- Valence non-Lewis 0.00443 ( 0.148% of 3) Rydberg non-Lewis 0.00019 ( 0.006% of 3) ================== ============================= Total non-Lewis 0.00463 ( 0.154% of 3) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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 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. (0.99769) BD ( 1) C 1- H 2 ( 54.73%) 0.7398* C 1 s( 47.76%)p 1.09( 52.00%)d 0.01( 0.25%) 0.0000 0.6910 0.0011 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.7051 0.0377 0.0048 0.0001 -0.1444 -0.0226 0.0012 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0014 -0.0311 -0.0020 -0.0101 -0.0005 ( 45.27%) 0.6728* H 2 s( 99.87%)p 0.00( 0.13%) 0.9994 0.0060 0.0000 0.0000 -0.0312 0.0169 3. (0.99769) BD ( 1) C 1- H 3 ( 54.73%) 0.7398* C 1 s( 47.76%)p 1.09( 52.00%)d 0.01( 0.25%) 0.0000 0.6910 0.0011 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7051 -0.0377 -0.0048 -0.0001 -0.1444 -0.0226 0.0012 0.0013 0.0000 0.0000 0.0000 0.0000 0.0376 0.0014 -0.0311 -0.0020 -0.0101 -0.0005 ( 45.27%) 0.6728* H 3 s( 99.87%)p 0.00( 0.13%) 0.9994 0.0060 0.0000 0.0000 0.0312 0.0169 ---------------- non-Lewis ---------------------------------------------------- 4. (0.00000) LV ( 1) C 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) LV ( 2) C 1 s( 30.30%)p 2.30( 69.70%)d 0.00( 0.00%) 6. (0.00222) BD*( 1) C 1- H 2 ( 45.27%) 0.6728* C 1 s( 47.76%)p 1.09( 52.00%)d 0.01( 0.25%) 0.0000 -0.6910 -0.0011 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7051 -0.0377 -0.0048 -0.0001 0.1444 0.0226 -0.0012 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0376 0.0014 0.0311 0.0020 0.0101 0.0005 ( 54.73%) -0.7398* H 2 s( 99.87%)p 0.00( 0.13%) -0.9994 -0.0060 0.0000 0.0000 0.0312 -0.0169 7. (0.00222) BD*( 1) C 1- H 3 ( 45.27%) 0.6728* C 1 s( 47.76%)p 1.09( 52.00%)d 0.01( 0.25%) 0.0000 -0.6910 -0.0011 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.7051 0.0377 0.0048 0.0001 0.1444 0.0226 -0.0012 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.0014 0.0311 0.0020 0.0101 0.0005 ( 54.73%) -0.7398* H 3 s( 99.87%)p 0.00( 0.13%) -0.9994 -0.0060 0.0000 0.0000 -0.0312 -0.0169 8. (0.00000) RY ( 1) C 1 s( 13.25%)p 0.98( 13.04%)d 5.56( 73.71%) 9. (0.00000) RY ( 2) C 1 s( 31.35%)p 1.07( 33.57%)d 1.12( 35.07%) 10. (0.00000) RY ( 3) C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 11. (0.00000) RY ( 4) C 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 12. (0.00000) RY ( 5) C 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 6) C 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY ( 7) C 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY (10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00000) RY (11) C 1 s( 19.35%)p 4.17( 80.65%)d 0.00( 0.00%) 19. (0.00000) RY (12) C 1 s( 2.75%)p35.42( 97.25%)d 0.00( 0.00%) 20. (0.00000) RY (13) C 1 s( 3.06%)p31.72( 96.94%)d 0.00( 0.00%) 21. (0.00000) RY (14) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY (15) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY (16) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY (17) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 26. (0.00000) RY (19) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY (20) C 1 s( 2.93%)p 1.01( 2.94%)d32.18( 94.13%) 28. (0.00000) RY (21) C 1 s( 1.44%)p 1.06( 1.53%)d67.47( 97.03%) 29. (0.00000) RY (22) C 1 s( 0.08%)p 1.00( 0.08%)d99.99( 99.84%) 30. (0.00010) RY ( 1) H 2 s( 25.52%)p 2.92( 74.48%) 31. (0.00000) RY ( 2) H 2 s( 98.91%)p 0.01( 1.09%) 32. (0.00000) RY ( 3) H 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY ( 4) H 2 s( 74.66%)p 0.34( 25.34%) 34. (0.00000) RY ( 5) H 2 s( 1.03%)p96.22( 98.97%) 35. (0.00010) RY ( 1) H 3 s( 25.52%)p 2.92( 74.48%) 36. (0.00000) RY ( 2) H 3 s( 98.91%)p 0.01( 1.09%) 37. (0.00000) RY ( 3) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY ( 4) H 3 s( 74.66%)p 0.34( 25.34%) 39. (0.00000) RY ( 5) H 3 s( 1.03%)p96.22( 98.97%) 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 =============================================================================== 2. BD ( 1) C 1- H 2 112.5 90.0 103.3 90.0 9.2 -- -- -- 3. BD ( 1) C 1- H 3 112.5 270.0 103.3 270.0 9.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 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 1.31 0.94 0.044 3. BD ( 1) C 1- H 3 6. BD*( 1) C 1- H 2 1.31 0.94 0.044 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CH2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.00000 -10.18912 2. BD ( 1) C 1- H 2 0.99769 -0.52332 7(g) 3. BD ( 1) C 1- H 3 0.99769 -0.52332 6(g) ------ non-Lewis ---------------------------------- 4. LV ( 1) C 1 0.00000 -0.04678 5. LV ( 2) C 1 0.00000 0.98494 6. BD*( 1) C 1- H 2 0.00222 0.41808 7. BD*( 1) C 1- H 3 0.00222 0.41808 8. RY ( 1) C 1 0.00000 2.94401 9. RY ( 2) C 1 0.00000 1.82688 10. RY ( 3) C 1 0.00000 4.59048 11. RY ( 4) C 1 0.00000 16.32249 12. RY ( 5) C 1 0.00000 0.48896 13. RY ( 6) C 1 0.00000 1.97072 14. RY ( 7) C 1 0.00000 0.97225 15. RY ( 8) C 1 0.00000 0.53293 16. RY ( 9) C 1 0.00000 2.53438 17. RY (10) C 1 0.00000 0.92963 18. RY (11) C 1 0.00000 1.08059 19. RY (12) C 1 0.00000 2.13806 20. RY (13) C 1 0.00000 0.94525 21. RY (14) C 1 0.00000 1.34001 22. RY (15) C 1 0.00000 2.69277 23. RY (16) C 1 0.00000 1.24540 24. RY (17) C 1 0.00000 2.81316 25. RY (18) C 1 0.00000 1.75695 26. RY (19) C 1 0.00000 2.86621 27. RY (20) C 1 0.00000 2.04638 28. RY (21) C 1 0.00000 1.38445 29. RY (22) C 1 0.00000 2.71240 30. RY ( 1) H 2 0.00010 1.73820 31. RY ( 2) H 2 0.00000 2.16646 32. RY ( 3) H 2 0.00000 1.66297 33. RY ( 4) H 2 0.00000 1.04234 34. RY ( 5) H 2 0.00000 1.72070 35. RY ( 1) H 3 0.00010 1.73820 36. RY ( 2) H 3 0.00000 2.16646 37. RY ( 3) H 3 0.00000 1.66297 38. RY ( 4) H 3 0.00000 1.04234 39. RY ( 5) H 3 0.00000 1.72070 ------------------------------- Total Lewis 2.99537 ( 99.8458%) Valence non-Lewis 0.00443 ( 0.1478%) Rydberg non-Lewis 0.00019 ( 0.0065%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE ALPHA LONE 1 2 END BOND S 1 2 S 1 3 END END BETA BOND S 1 2 S 1 3 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 704053 words of 99983349 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 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00463, f(w)=0.96346 converged after 2 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00463 0.00073 0.96346 0.97894 0.97896 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 0 1 1 2. H 1 0 0 3. H 1 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 99.55 2 0.23 ( C 1- H 2), ( C 1- H 3), C 1, H 3 3 0.23 ( C 1- H 2), ( C 1- H 3), C 1, H 2 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 0.0023 0.4977 0.4977 c --- 0.4506 0.4506 i --- 0.0471 0.0471 2. H t 0.4977 0.0011 0.0000 c 0.4506 --- 0.0000 i 0.0471 --- 0.0000 3. H t 0.4977 0.0000 0.0011 c 0.4506 0.0000 --- i 0.0471 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 0.9955 0.9013 0.0942 2. H 0.4977 0.4506 0.0471 3. H 0.4977 0.4506 0.0471 Natural Bond Order (total): Atom 1 2 3 ---- ------ ------ ------ 1. C 1.0039 0.9961 0.9961 2. H 0.9961 0.0020 0.0000 3. H 0.9961 0.0000 0.0020 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 1.9921 1.7582 0.2339 2. H 0.9961 0.8791 0.1170 3. H 0.9961 0.8791 0.1170 $NRTSTRB STR ! Wgt = 99.55% BOND S 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 911375 words Maximum scratch memory used by G09NBO was 19121 words Read Unf file /scratch/webmo-13362/125036/Gau-10784.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Triplet Methylene NAtoms= 3 NBasis= 39 NBsUse= 39 ICharg= 0 Multip= 3 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -39.1666997815 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\UB3LYP\6-311+G(2d,p)\C1H2(3)\ZDANOVSKAIA\31-Ma y-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=C onnectivity\\Triplet Methylene\\0,3\C\H,1,1.079442478\H,1,1.079442478, 2,134.9687157\\Version=EM64L-G09RevD.01\State=3-B1\HF=-39.1666998\S2=2 .005342\S2-1=0.\S2A=2.000007\RMSD=8.431e-10\Dipole=0.2391772,0.,0.0991 469\Quadrupole=-0.1407505,-0.7566254,0.897376,0.,-0.5196304,0.\PG=C02V [C2(C1),SGV(H2)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 20:10:16 2017.