Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254392/Gau-17450.inp" -scrdir="/scratch/webmo-13362/254392/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17451. 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 14-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #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; --- CO2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 Variables: B1 1.16914 B2 1.16914 A1 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169140 3 8 0 0.000000 0.000000 -1.169140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169140 0.000000 3 O 1.169140 2.338280 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.000000 2 8 0 0.000000 0.000000 1.169140 3 8 0 0.000000 0.000000 -1.169140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5577218 11.5577218 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9354762471 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 45 RedAO= T EigKep= 4.47D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1431732. 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) = -188.580940221 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.23659 -19.23658 -10.38529 -1.16099 -1.11965 Alpha occ. eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02993 0.02993 0.08435 0.36577 0.47260 Alpha virt. eigenvalues -- 0.47260 0.58436 0.73527 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03778 1.04166 1.04166 1.37743 Alpha virt. eigenvalues -- 1.39387 1.39387 1.40642 1.40642 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83356 2.02762 2.02763 2.12108 Alpha virt. eigenvalues -- 2.12108 2.72081 2.91525 2.95404 2.95404 Alpha virt. eigenvalues -- 3.04935 3.74172 4.38898 4.45005 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.23659 -19.23658 -10.38529 -1.16099 -1.11965 1 1 C 1S -0.00014 0.00000 0.99281 -0.15674 0.00000 2 2S 0.00016 0.00000 0.04954 0.30205 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00015 0.00000 0.00000 0.33641 6 3S -0.00536 0.00000 -0.00075 0.03943 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00730 0.00000 0.00000 -0.01923 10 4XX -0.00005 0.00000 -0.01043 -0.02961 0.00000 11 4YY -0.00005 0.00000 -0.01043 -0.02961 0.00000 12 4ZZ -0.00321 0.00000 -0.00633 0.03058 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 O 1S 0.70204 0.70182 -0.00027 -0.13476 -0.14689 17 2S 0.01855 0.01745 0.00010 0.29112 0.32541 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00165 -0.00082 0.00046 -0.12569 -0.13007 21 3S 0.00965 0.01429 -0.00324 0.26538 0.26981 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00194 -0.00178 0.00294 -0.05385 -0.02205 25 4XX -0.00578 -0.00618 0.00034 -0.00769 -0.00533 26 4YY -0.00578 -0.00618 0.00034 -0.00769 -0.00533 27 4ZZ -0.00432 -0.00593 -0.00093 0.01189 0.00721 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.70204 -0.70182 -0.00027 -0.13476 0.14689 32 2S 0.01855 -0.01745 0.00010 0.29112 -0.32541 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00165 -0.00082 -0.00046 0.12569 -0.13007 36 3S 0.00965 -0.01429 -0.00324 0.26538 -0.26981 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00194 -0.00178 -0.00294 0.05385 -0.02205 40 4XX -0.00578 0.00618 0.00034 -0.00769 0.00533 41 4YY -0.00578 0.00618 0.00034 -0.00769 0.00533 42 4ZZ -0.00432 0.00593 -0.00093 0.01189 -0.00721 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997 1 1 C 1S 0.13528 0.00000 0.00000 0.00000 0.00000 2 2S -0.31498 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40159 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40159 0.00000 5 2PZ 0.00000 -0.35122 0.00000 0.00000 0.00000 6 3S -0.18993 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15836 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15836 0.00000 9 3PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 10 4XX 0.01209 0.00000 0.00000 0.00000 0.00000 11 4YY 0.01209 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.02326 0.00000 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 0.05771 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.09488 -0.07148 0.00000 0.00000 0.00000 17 2S 0.21186 0.15655 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.35185 0.00000 0.47252 19 2PY 0.00000 0.00000 0.00000 0.35185 0.00000 20 2PZ 0.33048 0.39347 0.00000 0.00000 0.00000 21 3S 0.34266 0.29211 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19266 0.00000 0.32790 23 3PY 0.00000 0.00000 0.00000 0.19266 0.00000 24 3PZ 0.17282 0.18227 0.00000 0.00000 0.00000 25 4XX 0.00267 0.00221 0.00000 0.00000 0.00000 26 4YY 0.00267 0.00221 0.00000 0.00000 0.00000 27 4ZZ -0.03347 -0.02426 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02883 0.00000 -0.02235 30 4YZ 0.00000 0.00000 0.00000 -0.02883 0.00000 31 3 O 1S -0.09488 0.07148 0.00000 0.00000 0.00000 32 2S 0.21186 -0.15655 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.35185 0.00000 -0.47252 34 2PY 0.00000 0.00000 0.00000 0.35185 0.00000 35 2PZ -0.33048 0.39347 0.00000 0.00000 0.00000 36 3S 0.34266 -0.29211 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.19266 0.00000 -0.32790 38 3PY 0.00000 0.00000 0.00000 0.19266 0.00000 39 3PZ -0.17282 0.18227 0.00000 0.00000 0.00000 40 4XX 0.00267 -0.00221 0.00000 0.00000 0.00000 41 4YY 0.00267 -0.00221 0.00000 0.00000 0.00000 42 4ZZ -0.03347 0.02426 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02883 0.00000 -0.02235 45 4YZ 0.00000 0.00000 0.00000 0.02883 0.00000 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36997 0.02993 0.02993 0.08435 0.36577 1 1 C 1S 0.00000 0.00000 0.00000 -0.09954 0.00000 2 2S 0.00000 0.00000 0.00000 0.06383 0.00000 3 2PX 0.00000 0.60012 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.60012 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06573 6 3S 0.00000 0.00000 0.00000 2.23076 0.00000 7 3PX 0.00000 0.59540 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.59540 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 4.14228 10 4XX 0.00000 0.00000 0.00000 0.02106 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02106 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.04074 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 0.05771 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.07599 0.10254 17 2S 0.00000 0.00000 0.00000 -0.17467 -0.02543 18 2PX 0.00000 -0.37641 0.00000 0.00000 0.00000 19 2PY 0.47252 0.00000 -0.37641 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.29820 -0.09507 21 3S 0.00000 0.00000 0.00000 -0.86814 -3.00074 22 3PX 0.00000 -0.39261 0.00000 0.00000 0.00000 23 3PY 0.32790 0.00000 -0.39261 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.55872 0.87527 25 4XX 0.00000 0.00000 0.00000 0.02166 0.08159 26 4YY 0.00000 0.00000 0.00000 0.02166 0.08159 27 4ZZ 0.00000 0.00000 0.00000 -0.03125 0.00828 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01482 0.00000 0.00000 0.00000 30 4YZ -0.02235 0.00000 -0.01482 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.07599 -0.10254 32 2S 0.00000 0.00000 0.00000 -0.17467 0.02543 33 2PX 0.00000 -0.37641 0.00000 0.00000 0.00000 34 2PY -0.47252 0.00000 -0.37641 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.29820 -0.09507 36 3S 0.00000 0.00000 0.00000 -0.86814 3.00074 37 3PX 0.00000 -0.39261 0.00000 0.00000 0.00000 38 3PY -0.32790 0.00000 -0.39261 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.55872 0.87527 40 4XX 0.00000 0.00000 0.00000 0.02166 -0.08159 41 4YY 0.00000 0.00000 0.00000 0.02166 -0.08159 42 4ZZ 0.00000 0.00000 0.00000 -0.03125 -0.00828 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.01482 0.00000 0.00000 0.00000 45 4YZ -0.02235 0.00000 0.01482 0.00000 0.00000 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 0.47260 0.47260 0.58436 0.73527 0.78154 1 1 C 1S 0.00000 0.00000 0.12877 0.00000 0.05262 2 2S 0.00000 0.00000 -1.11255 0.00000 1.07551 3 2PX -0.92563 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.92563 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.09228 0.00000 6 3S 0.00000 0.00000 2.06608 0.00000 0.01655 7 3PX 1.31073 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.31073 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.19856 0.00000 10 4XX 0.00000 0.00000 -0.14985 0.00000 -0.01377 11 4YY 0.00000 0.00000 -0.14985 0.00000 -0.01377 12 4ZZ 0.00000 0.00000 0.30326 0.00000 0.34393 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 O 1S 0.00000 0.00000 -0.01046 0.04524 0.01437 17 2S 0.00000 0.00000 0.01192 -0.24987 -0.37801 18 2PX -0.11836 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.11836 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.37858 -0.01095 -0.32744 21 3S 0.00000 0.00000 -0.53669 -0.12030 0.25522 22 3PX -0.13965 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.13965 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.44926 0.86180 1.00499 25 4XX 0.00000 0.00000 0.04124 -0.09618 -0.12785 26 4YY 0.00000 0.00000 0.04124 -0.09618 -0.12785 27 4ZZ 0.00000 0.00000 -0.22603 0.05888 -0.19826 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.06166 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.06166 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 -0.01046 -0.04524 0.01437 32 2S 0.00000 0.00000 0.01192 0.24987 -0.37801 33 2PX -0.11836 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.11836 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.37858 -0.01095 0.32744 36 3S 0.00000 0.00000 -0.53669 0.12030 0.25522 37 3PX -0.13965 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.13965 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.44926 0.86180 -1.00499 40 4XX 0.00000 0.00000 0.04124 0.09618 -0.12785 41 4YY 0.00000 0.00000 0.04124 0.09618 -0.12785 42 4ZZ 0.00000 0.00000 -0.22603 -0.05888 -0.19826 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.06166 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.06166 0.00000 0.00000 0.00000 21 22 23 24 25 (PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V Eigenvalues -- 0.87419 0.87419 1.03778 1.04166 1.04166 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.18129 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.18129 5 2PZ 0.00000 0.00000 -0.55443 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -1.05027 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.05027 9 3PZ 0.00000 0.00000 -0.95288 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.13257 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.13257 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.05033 0.00000 0.00000 17 2S 0.00000 0.00000 0.01929 0.00000 0.00000 18 2PX -0.64828 0.00000 0.00000 -0.64334 0.00000 19 2PY 0.00000 -0.64828 0.00000 0.00000 -0.64334 20 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000 21 3S 0.00000 0.00000 1.01722 0.00000 0.00000 22 3PX 0.81151 0.00000 0.00000 1.11584 0.00000 23 3PY 0.00000 0.81151 0.00000 0.00000 1.11584 24 3PZ 0.00000 0.00000 0.40422 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.04197 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.04197 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.16281 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00753 0.00000 0.00000 0.07428 0.00000 30 4YZ 0.00000 0.00753 0.00000 0.00000 0.07428 31 3 O 1S 0.00000 0.00000 0.05033 0.00000 0.00000 32 2S 0.00000 0.00000 -0.01929 0.00000 0.00000 33 2PX 0.64828 0.00000 0.00000 -0.64334 0.00000 34 2PY 0.00000 0.64828 0.00000 0.00000 -0.64334 35 2PZ 0.00000 0.00000 -0.73843 0.00000 0.00000 36 3S 0.00000 0.00000 -1.01722 0.00000 0.00000 37 3PX -0.81151 0.00000 0.00000 1.11584 0.00000 38 3PY 0.00000 -0.81151 0.00000 0.00000 1.11584 39 3PZ 0.00000 0.00000 0.40422 0.00000 0.00000 40 4XX 0.00000 0.00000 0.04197 0.00000 0.00000 41 4YY 0.00000 0.00000 0.04197 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.16281 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00753 0.00000 0.00000 -0.07428 0.00000 45 4YZ 0.00000 0.00753 0.00000 0.00000 -0.07428 26 27 28 29 30 (SGG)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V Eigenvalues -- 1.37743 1.39387 1.39387 1.40642 1.40642 1 1 C 1S 0.05071 0.00000 0.00000 0.00000 0.00000 2 2S 0.39555 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 3.74180 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.15673 0.63516 0.00000 0.00000 0.00000 11 4YY -0.15673 -0.63516 0.00000 0.00000 0.00000 12 4ZZ 0.30764 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.73342 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.53549 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.53549 16 2 O 1S 0.06744 0.00000 0.00000 0.00000 0.00000 17 2S 1.15701 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.16928 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.16928 20 2PZ -0.06841 0.00000 0.00000 0.00000 0.00000 21 3S -3.54069 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.04307 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.04307 24 3PZ 1.36556 0.00000 0.00000 0.00000 0.00000 25 4XX 0.21084 0.33573 0.00000 0.00000 0.00000 26 4YY 0.21084 -0.33573 0.00000 0.00000 0.00000 27 4ZZ 0.39410 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.38767 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.42462 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.42462 31 3 O 1S 0.06744 0.00000 0.00000 0.00000 0.00000 32 2S 1.15701 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.16928 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.16928 35 2PZ 0.06841 0.00000 0.00000 0.00000 0.00000 36 3S -3.54069 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.04307 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.04307 39 3PZ -1.36556 0.00000 0.00000 0.00000 0.00000 40 4XX 0.21084 0.33573 0.00000 0.00000 0.00000 41 4YY 0.21084 -0.33573 0.00000 0.00000 0.00000 42 4ZZ 0.39410 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.38767 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.42462 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.42462 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 1.72628 1.72628 1.83356 2.02762 2.02763 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.13822 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -5.29411 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.61484 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.61484 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.70997 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 O 1S 0.00000 0.00000 -0.07507 0.00000 0.00000 17 2S 0.00000 0.00000 -1.62891 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.11555 0.00000 0.00000 21 3S 0.00000 0.00000 6.04801 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.40132 0.00000 0.00000 25 4XX 0.61250 0.00000 -0.16784 -0.52713 0.00000 26 4YY -0.61250 0.00000 -0.16784 0.52713 0.00000 27 4ZZ 0.00000 0.00000 -0.49336 0.00000 0.00000 28 4XY 0.00000 0.70725 0.00000 0.00000 -0.60867 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.07507 0.00000 0.00000 32 2S 0.00000 0.00000 1.62891 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.11555 0.00000 0.00000 36 3S 0.00000 0.00000 -6.04801 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -1.40132 0.00000 0.00000 40 4XX -0.61250 0.00000 0.16784 -0.52713 0.00000 41 4YY 0.61250 0.00000 0.16784 0.52713 0.00000 42 4ZZ 0.00000 0.00000 0.49336 0.00000 0.00000 43 4XY 0.00000 -0.70725 0.00000 0.00000 -0.60867 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V Eigenvalues -- 2.12108 2.12108 2.72081 2.91525 2.95404 1 1 C 1S 0.00000 0.00000 -0.25544 0.00000 0.00000 2 2S 0.00000 0.00000 -0.87033 0.00000 0.00000 3 2PX 0.49401 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.49401 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -1.80270 0.00000 6 3S 0.00000 0.00000 -1.15247 0.00000 0.00000 7 3PX 0.42166 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.42166 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -1.75785 0.00000 10 4XX 0.00000 0.00000 -0.61716 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.61716 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.01632 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 1.31912 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00899 -0.03729 0.00000 17 2S 0.00000 0.00000 -0.86423 -0.65741 0.00000 18 2PX 0.13912 0.00000 0.00000 0.00000 -0.13712 19 2PY 0.00000 0.13912 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24943 -0.13547 0.00000 21 3S 0.00000 0.00000 1.61175 2.74966 0.00000 22 3PX -0.43490 0.00000 0.00000 0.00000 -0.30849 23 3PY 0.00000 -0.43490 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.18936 -1.32459 0.00000 25 4XX 0.00000 0.00000 -0.29197 -0.48350 0.00000 26 4YY 0.00000 0.00000 -0.29197 -0.48350 0.00000 27 4ZZ 0.00000 0.00000 0.76077 0.97687 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.79183 0.00000 0.00000 0.00000 0.82876 30 4YZ 0.00000 0.79183 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00899 0.03729 0.00000 32 2S 0.00000 0.00000 -0.86423 0.65741 0.00000 33 2PX 0.13912 0.00000 0.00000 0.00000 0.13712 34 2PY 0.00000 0.13912 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.24943 -0.13547 0.00000 36 3S 0.00000 0.00000 1.61175 -2.74966 0.00000 37 3PX -0.43490 0.00000 0.00000 0.00000 0.30849 38 3PY 0.00000 -0.43490 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 1.18936 -1.32459 0.00000 40 4XX 0.00000 0.00000 -0.29197 0.48350 0.00000 41 4YY 0.00000 0.00000 -0.29197 0.48350 0.00000 42 4ZZ 0.00000 0.00000 0.76077 -0.97687 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.79183 0.00000 0.00000 0.00000 0.82876 45 4YZ 0.00000 -0.79183 0.00000 0.00000 0.00000 41 42 43 44 45 (PIG)--V (SGG)--V (SGG)--V (SGG)--V (SGU)--V Eigenvalues -- 2.95404 3.04935 3.74172 4.38898 4.45005 1 1 C 1S 0.00000 -0.06070 -0.02263 0.49991 0.00000 2 2S 0.00000 2.73200 -1.05556 -1.94936 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.08605 6 3S 0.00000 1.52599 -3.10126 0.97246 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -5.54667 10 4XX 0.00000 -1.15805 0.20023 1.28363 0.00000 11 4YY 0.00000 -1.15805 0.20023 1.28363 0.00000 12 4ZZ 0.00000 1.07879 0.49003 3.22137 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 1.31912 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.02674 -0.37999 0.05923 -0.48687 17 2S 0.00000 0.00173 -0.36236 -0.19945 -0.90104 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.13712 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.61124 0.27396 0.63029 0.20862 21 3S 0.00000 -1.02098 4.36408 -1.51072 8.34910 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.30849 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.87212 -1.19416 1.00147 -1.67024 25 4XX 0.00000 0.18450 -1.37320 0.34159 -1.60142 26 4YY 0.00000 0.18450 -1.37320 0.34159 -1.60142 27 4ZZ 0.00000 -1.15714 -0.94318 -0.57792 -1.44132 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.82876 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 -0.02674 -0.37999 0.05923 0.48687 32 2S 0.00000 0.00173 -0.36236 -0.19945 0.90104 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.13712 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.61124 -0.27396 -0.63029 0.20862 36 3S 0.00000 -1.02098 4.36408 -1.51072 -8.34910 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.30849 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 -0.87212 1.19416 -1.00147 -1.67024 40 4XX 0.00000 0.18450 -1.37320 0.34159 1.60142 41 4YY 0.00000 0.18450 -1.37320 0.34159 1.60142 42 4ZZ 0.00000 -1.15714 -0.94318 -0.57792 1.44132 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.82876 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05707 2 2S -0.08153 0.38580 3 2PX 0.00000 0.00000 0.32255 4 2PY 0.00000 0.00000 0.00000 0.32255 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47305 6 3S -0.06523 0.14339 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12719 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12719 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01279 10 4XX -0.00816 -0.02654 0.00000 0.00000 0.00000 11 4YY -0.00816 -0.02654 0.00000 0.00000 0.00000 12 4ZZ -0.01587 0.00319 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 O 1S 0.01583 -0.02145 0.00000 0.00000 -0.04883 17 2S -0.03375 0.04242 0.00000 0.00000 0.10897 18 2PX 0.00000 0.00000 0.28260 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.28260 0.00000 20 2PZ 0.12973 -0.28407 0.00000 0.00000 -0.36390 21 3S 0.00307 -0.05586 0.00000 0.00000 -0.02366 22 3PX 0.00000 0.00000 0.15474 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15474 0.00000 24 3PZ 0.06948 -0.14111 0.00000 0.00000 -0.14286 25 4XX 0.00381 -0.00629 0.00000 0.00000 -0.00514 26 4YY 0.00381 -0.00629 0.00000 0.00000 -0.00514 27 4ZZ -0.01463 0.02818 0.00000 0.00000 0.02189 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02316 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02316 0.00000 31 3 O 1S 0.01583 -0.02145 0.00000 0.00000 0.04883 32 2S -0.03375 0.04242 0.00000 0.00000 -0.10897 33 2PX 0.00000 0.00000 0.28260 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.28260 0.00000 35 2PZ -0.12973 0.28407 0.00000 0.00000 -0.36390 36 3S 0.00307 -0.05586 0.00000 0.00000 0.02366 37 3PX 0.00000 0.00000 0.15474 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15474 0.00000 39 3PZ -0.06948 0.14111 0.00000 0.00000 -0.14286 40 4XX 0.00381 -0.00629 0.00000 0.00000 0.00514 41 4YY 0.00381 -0.00629 0.00000 0.00000 0.00514 42 4ZZ -0.01463 0.02818 0.00000 0.00000 -0.02189 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02316 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02316 0.00000 6 7 8 9 10 6 3S 0.07532 7 3PX 0.00000 0.05015 8 3PY 0.00000 0.00000 0.05015 9 3PZ 0.00000 0.00000 0.00000 0.00085 10 4XX -0.00691 0.00000 0.00000 0.00000 0.00226 11 4YY -0.00691 0.00000 0.00000 0.00000 0.00226 12 4ZZ -0.00638 0.00000 0.00000 0.00000 -0.00112 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 O 1S 0.01788 0.00000 0.00000 -0.00456 0.00562 17 2S -0.05772 0.00000 0.00000 -0.01283 -0.01212 18 2PX 0.00000 0.11144 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.11144 0.00000 0.00000 20 2PZ -0.13543 0.00000 0.00000 0.00486 0.01542 21 3S -0.10934 0.00000 0.00000 -0.01070 -0.00736 22 3PX 0.00000 0.06102 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.06102 0.00000 0.00000 24 3PZ -0.06988 0.00000 0.00000 0.00080 0.00731 25 4XX -0.00156 0.00000 0.00000 0.00029 0.00051 26 4YY -0.00156 0.00000 0.00000 0.00029 0.00051 27 4ZZ 0.01370 0.00000 0.00000 -0.00018 -0.00149 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00913 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00913 0.00000 0.00000 31 3 O 1S 0.01788 0.00000 0.00000 0.00456 0.00562 32 2S -0.05772 0.00000 0.00000 0.01283 -0.01212 33 2PX 0.00000 0.11144 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.11144 0.00000 0.00000 35 2PZ 0.13543 0.00000 0.00000 0.00486 -0.01542 36 3S -0.10934 0.00000 0.00000 0.01070 -0.00736 37 3PX 0.00000 0.06102 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.06102 0.00000 0.00000 39 3PZ 0.06988 0.00000 0.00000 0.00080 -0.00731 40 4XX -0.00156 0.00000 0.00000 -0.00029 0.00051 41 4YY -0.00156 0.00000 0.00000 -0.00029 0.00051 42 4ZZ 0.01370 0.00000 0.00000 0.00018 -0.00149 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00913 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00913 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00112 0.00305 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00666 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666 16 2 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000 17 2S -0.01212 0.02754 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.05454 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.05454 20 2PZ 0.01542 0.00769 0.00000 0.00000 0.00000 21 3S -0.00736 0.03215 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.03785 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.03785 24 3PZ 0.00731 0.00472 0.00000 0.00000 0.00000 25 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000 26 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000 27 4ZZ -0.00149 -0.00079 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00258 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258 31 3 O 1S 0.00562 -0.01716 0.00000 0.00000 0.00000 32 2S -0.01212 0.02754 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.05454 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 -0.05454 35 2PZ -0.01542 -0.00769 0.00000 0.00000 0.00000 36 3S -0.00736 0.03215 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.03785 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.03785 39 3PZ -0.00731 -0.00472 0.00000 0.00000 0.00000 40 4XX 0.00051 -0.00031 0.00000 0.00000 0.00000 41 4YY 0.00051 -0.00031 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00079 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00258 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258 16 17 18 19 20 16 2 O 1S 2.07852 17 2S -0.18610 0.52136 18 2PX 0.00000 0.00000 0.69415 19 2PY 0.00000 0.00000 0.00000 0.69415 20 2PZ -0.05034 0.10530 0.00000 0.00000 0.59351 21 3S -0.22396 0.56762 0.00000 0.00000 0.31940 22 3PX 0.00000 0.00000 0.44545 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.44545 0.00000 24 3PZ -0.04309 0.08445 0.00000 0.00000 0.27694 25 4XX -0.01397 -0.00655 0.00000 0.00000 0.00685 26 4YY -0.01397 -0.00655 0.00000 0.00000 0.00685 27 4ZZ -0.00989 -0.01053 0.00000 0.00000 -0.04606 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.04141 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.04141 0.00000 31 3 O 1S 0.00156 0.00087 0.00000 0.00000 -0.01195 32 2S 0.00087 -0.00145 0.00000 0.00000 0.02827 33 2PX 0.00000 0.00000 -0.19894 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.19894 0.00000 35 2PZ 0.01195 -0.02827 0.00000 0.00000 0.09344 36 3S -0.02204 0.03251 0.00000 0.00000 0.00007 37 3PX 0.00000 0.00000 -0.17430 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.17430 0.00000 39 3PZ -0.00107 0.00086 0.00000 0.00000 0.02140 40 4XX 0.00089 -0.00057 0.00000 0.00000 0.00058 41 4YY 0.00089 -0.00057 0.00000 0.00000 0.00058 42 4ZZ 0.00405 -0.00431 0.00000 0.00000 -0.00414 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00084 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00084 0.00000 21 22 23 24 25 21 3S 0.69256 22 3PX 0.00000 0.28927 23 3PY 0.00000 0.00000 0.28927 24 3PZ 0.18433 0.00000 0.00000 0.13298 25 4XX -0.00413 0.00000 0.00000 0.00284 0.00034 26 4YY -0.00413 0.00000 0.00000 0.00284 0.00034 27 4ZZ -0.02716 0.00000 0.00000 -0.02198 -0.00042 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02577 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02577 0.00000 0.00000 31 3 O 1S -0.02204 0.00000 0.00000 0.00107 0.00089 32 2S 0.03251 0.00000 0.00000 -0.00086 -0.00057 33 2PX 0.00000 -0.17430 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.17430 0.00000 0.00000 35 2PZ -0.00007 0.00000 0.00000 0.02140 -0.00058 36 3S 0.05923 0.00000 0.00000 -0.00474 -0.00061 37 3PX 0.00000 -0.14081 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.14081 0.00000 0.00000 39 3PZ 0.00474 0.00000 0.00000 0.00186 -0.00071 40 4XX -0.00061 0.00000 0.00000 0.00071 0.00006 41 4YY -0.00061 0.00000 0.00000 0.00071 0.00006 42 4ZZ -0.00625 0.00000 0.00000 -0.00370 -0.00020 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00355 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00355 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ -0.00042 0.00391 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00266 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 31 3 O 1S 0.00089 0.00405 0.00000 0.00000 0.00000 32 2S -0.00057 -0.00431 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00084 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00084 35 2PZ -0.00058 0.00414 0.00000 0.00000 0.00000 36 3S -0.00061 -0.00625 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00355 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00355 39 3PZ -0.00071 0.00370 0.00000 0.00000 0.00000 40 4XX 0.00006 -0.00020 0.00000 0.00000 0.00000 41 4YY 0.00006 -0.00020 0.00000 0.00000 0.00000 42 4ZZ -0.00020 0.00121 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00066 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00066 31 32 33 34 35 31 3 O 1S 2.07852 32 2S -0.18610 0.52136 33 2PX 0.00000 0.00000 0.69415 34 2PY 0.00000 0.00000 0.00000 0.69415 35 2PZ 0.05034 -0.10530 0.00000 0.00000 0.59351 36 3S -0.22396 0.56762 0.00000 0.00000 -0.31940 37 3PX 0.00000 0.00000 0.44545 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.44545 0.00000 39 3PZ 0.04309 -0.08445 0.00000 0.00000 0.27694 40 4XX -0.01397 -0.00655 0.00000 0.00000 -0.00685 41 4YY -0.01397 -0.00655 0.00000 0.00000 -0.00685 42 4ZZ -0.00989 -0.01053 0.00000 0.00000 0.04606 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.04141 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.04141 0.00000 36 37 38 39 40 36 3S 0.69256 37 3PX 0.00000 0.28927 38 3PY 0.00000 0.00000 0.28927 39 3PZ -0.18433 0.00000 0.00000 0.13298 40 4XX -0.00413 0.00000 0.00000 -0.00284 0.00034 41 4YY -0.00413 0.00000 0.00000 -0.00284 0.00034 42 4ZZ -0.02716 0.00000 0.00000 0.02198 -0.00042 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.02577 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.02577 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00034 42 4ZZ -0.00042 0.00391 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00266 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05707 2 2S -0.01786 0.38580 3 2PX 0.00000 0.00000 0.32255 4 2PY 0.00000 0.00000 0.00000 0.32255 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47305 6 3S -0.01202 0.11647 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07247 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07247 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00729 10 4XX -0.00065 -0.01885 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.01885 0.00000 0.00000 0.00000 12 4ZZ -0.00126 0.00227 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 O 1S 0.00000 -0.00055 0.00000 0.00000 -0.00250 17 2S -0.00037 0.00826 0.00000 0.00000 0.03293 18 2PX 0.00000 0.00000 0.02931 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.02931 0.00000 20 2PZ -0.00330 0.06331 0.00000 0.00000 0.10689 21 3S 0.00022 -0.02225 0.00000 0.00000 -0.00822 22 3PX 0.00000 0.00000 0.04681 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04681 0.00000 24 3PZ -0.01102 0.08375 0.00000 0.00000 0.03587 25 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108 26 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108 27 4ZZ -0.00172 0.01242 0.00000 0.00000 0.01015 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000 31 3 O 1S 0.00000 -0.00055 0.00000 0.00000 -0.00250 32 2S -0.00037 0.00826 0.00000 0.00000 0.03293 33 2PX 0.00000 0.00000 0.02931 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.02931 0.00000 35 2PZ -0.00330 0.06331 0.00000 0.00000 0.10689 36 3S 0.00022 -0.02225 0.00000 0.00000 -0.00822 37 3PX 0.00000 0.00000 0.04681 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04681 0.00000 39 3PZ -0.01102 0.08375 0.00000 0.00000 0.03587 40 4XX 0.00001 -0.00097 0.00000 0.00000 -0.00108 41 4YY 0.00001 -0.00097 0.00000 0.00000 -0.00108 42 4ZZ -0.00172 0.01242 0.00000 0.00000 0.01015 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00651 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00651 0.00000 6 7 8 9 10 6 3S 0.07532 7 3PX 0.00000 0.05015 8 3PY 0.00000 0.00000 0.05015 9 3PZ 0.00000 0.00000 0.00000 0.00085 10 4XX -0.00435 0.00000 0.00000 0.00000 0.00226 11 4YY -0.00435 0.00000 0.00000 0.00000 0.00075 12 4ZZ -0.00402 0.00000 0.00000 0.00000 -0.00037 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 O 1S 0.00095 0.00000 0.00000 -0.00043 0.00001 17 2S -0.01755 0.00000 0.00000 -0.00602 -0.00077 18 2PX 0.00000 0.01833 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01833 0.00000 0.00000 20 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130 21 3S -0.06321 0.00000 0.00000 -0.00691 -0.00192 22 3PX 0.00000 0.03432 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.03432 0.00000 0.00000 24 3PZ 0.03567 0.00000 0.00000 -0.00001 -0.00327 25 4XX -0.00050 0.00000 0.00000 0.00014 0.00007 26 4YY -0.00050 0.00000 0.00000 0.00014 0.00002 27 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000 31 3 O 1S 0.00095 0.00000 0.00000 -0.00043 0.00001 32 2S -0.01755 0.00000 0.00000 -0.00602 -0.00077 33 2PX 0.00000 0.01833 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.01833 0.00000 0.00000 35 2PZ 0.02022 0.00000 0.00000 -0.00034 -0.00130 36 3S -0.06321 0.00000 0.00000 -0.00691 -0.00192 37 3PX 0.00000 0.03432 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.03432 0.00000 0.00000 39 3PZ 0.03567 0.00000 0.00000 -0.00001 -0.00327 40 4XX -0.00050 0.00000 0.00000 0.00014 0.00007 41 4YY -0.00050 0.00000 0.00000 0.00014 0.00002 42 4ZZ 0.00563 0.00000 0.00000 -0.00007 -0.00035 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00160 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00160 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00226 12 4ZZ -0.00037 0.00305 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00666 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00666 16 2 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000 17 2S -0.00077 0.01068 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.01103 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01103 20 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000 21 3S -0.00192 0.01397 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00991 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00991 24 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000 26 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00035 -0.00039 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00106 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 31 3 O 1S 0.00001 -0.00127 0.00000 0.00000 0.00000 32 2S -0.00077 0.01068 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.01103 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.01103 35 2PZ -0.00130 -0.00299 0.00000 0.00000 0.00000 36 3S -0.00192 0.01397 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00991 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00991 39 3PZ -0.00327 -0.00209 0.00000 0.00000 0.00000 40 4XX 0.00002 -0.00007 0.00000 0.00000 0.00000 41 4YY 0.00007 -0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00035 -0.00039 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00106 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 17 18 19 20 16 2 O 1S 2.07852 17 2S -0.04349 0.52136 18 2PX 0.00000 0.00000 0.69415 19 2PY 0.00000 0.00000 0.00000 0.69415 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.59351 21 3S -0.03746 0.43346 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.22340 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22340 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889 25 4XX -0.00047 -0.00358 0.00000 0.00000 0.00000 26 4YY -0.00047 -0.00358 0.00000 0.00000 0.00000 27 4ZZ -0.00033 -0.00576 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 33 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00005 36 3S -0.00002 0.00041 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00127 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00127 0.00000 39 3PZ 0.00000 0.00004 0.00000 0.00000 -0.00115 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.69256 22 3PX 0.00000 0.28927 23 3PY 0.00000 0.00000 0.28927 24 3PZ 0.00000 0.00000 0.00000 0.13298 25 4XX -0.00288 0.00000 0.00000 0.00000 0.00034 26 4YY -0.00288 0.00000 0.00000 0.00000 0.00011 27 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000 32 2S 0.00041 0.00000 0.00000 0.00004 0.00000 33 2PX 0.00000 -0.00127 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.00127 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00115 0.00000 36 3S 0.00424 0.00000 0.00000 0.00078 -0.00001 37 3PX 0.00000 -0.01009 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.01009 0.00000 0.00000 39 3PZ 0.00078 0.00000 0.00000 -0.00057 -0.00003 40 4XX -0.00001 0.00000 0.00000 -0.00003 0.00000 41 4YY -0.00001 0.00000 0.00000 -0.00003 0.00000 42 4ZZ -0.00031 0.00000 0.00000 0.00051 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00010 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00010 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00034 27 4ZZ -0.00014 0.00391 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00266 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 36 3S -0.00001 -0.00031 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00010 39 3PZ -0.00003 0.00051 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07852 32 2S -0.04349 0.52136 33 2PX 0.00000 0.00000 0.69415 34 2PY 0.00000 0.00000 0.00000 0.69415 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.59351 36 3S -0.03746 0.43346 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.22340 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.22340 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13889 40 4XX -0.00047 -0.00358 0.00000 0.00000 0.00000 41 4YY -0.00047 -0.00358 0.00000 0.00000 0.00000 42 4ZZ -0.00033 -0.00576 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.69256 37 3PX 0.00000 0.28927 38 3PY 0.00000 0.00000 0.28927 39 3PZ 0.00000 0.00000 0.00000 0.13298 40 4XX -0.00288 0.00000 0.00000 0.00000 0.00034 41 4YY -0.00288 0.00000 0.00000 0.00000 0.00011 42 4ZZ -0.01898 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00034 42 4ZZ -0.00014 0.00391 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00266 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00266 Gross orbital populations: 1 1 1 C 1S 1.99231 2 2S 0.73498 3 2PX 0.56028 4 2PY 0.56028 5 2PZ 0.81167 6 3S 0.12847 7 3PX 0.23112 8 3PY 0.23112 9 3PZ -0.03345 10 4XX -0.03621 11 4YY -0.03621 12 4ZZ 0.03480 13 4XY 0.00000 14 4XZ 0.05067 15 4YZ 0.05067 16 2 O 1S 1.99248 17 2S 0.92522 18 2PX 0.97495 19 2PY 0.97495 20 2PZ 0.91240 21 3S 0.97863 22 3PX 0.59227 23 3PY 0.59227 24 3PZ 0.40703 25 4XX -0.00903 26 4YY -0.00903 27 4ZZ 0.00411 28 4XY 0.00000 29 4XZ 0.01174 30 4YZ 0.01174 31 3 O 1S 1.99248 32 2S 0.92522 33 2PX 0.97495 34 2PY 0.97495 35 2PZ 0.91240 36 3S 0.97863 37 3PX 0.59227 38 3PY 0.59227 39 3PZ 0.40703 40 4XX -0.00903 41 4YY -0.00903 42 4ZZ 0.00411 43 4XY 0.00000 44 4XZ 0.01174 45 4YZ 0.01174 Condensed to atoms (all electrons): 1 2 3 1 C 4.105472 0.587521 0.587521 2 O 0.587521 7.793863 -0.021642 3 O 0.587521 -0.021642 7.793863 Mulliken charges: 1 1 C 0.719485 2 O -0.359743 3 O -0.359743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.719485 2 O -0.359743 3 O -0.359743 Electronic spatial extent (au): = 113.6498 Charge= 0.0000 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= -14.4507 YY= -14.4507 ZZ= -18.9143 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4879 YY= 1.4879 ZZ= -2.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3562 YYYY= -10.3562 ZZZZ= -100.4916 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0707 YYZZ= -18.0707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793547624709D+01 E-N=-5.588931066156D+02 KE= 1.869162975809D+02 Symmetry AG KE= 1.008895059854D+02 Symmetry B1G KE= 1.112121889997D-33 Symmetry B2G KE= 4.896534052021D+00 Symmetry B3G KE= 4.896534052021D+00 Symmetry AU KE= 1.943271307500D-34 Symmetry B1U KE= 6.901041100147D+01 Symmetry B2U KE= 3.611656244993D+00 Symmetry B3U KE= 3.611656244993D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.236588 29.029977 2 (SGU)--O -19.236580 29.022743 3 (SGG)--O -10.385289 15.880550 4 (SGG)--O -1.160989 2.769235 5 (SGU)--O -1.119647 2.869144 6 (SGG)--O -0.562331 2.764991 7 (SGU)--O -0.516549 2.613319 8 (PIU)--O -0.512775 1.805828 9 (PIU)--O -0.512775 1.805828 10 (PIG)--O -0.369969 2.448267 11 (PIG)--O -0.369969 2.448267 12 (PIU)--V 0.029929 2.456127 13 (PIU)--V 0.029929 2.456127 14 (SGG)--V 0.084346 2.148927 15 (SGU)--V 0.365774 1.362818 16 (PIU)--V 0.472599 1.795147 17 (PIU)--V 0.472599 1.795147 18 (SGG)--V 0.584363 3.149759 19 (SGU)--V 0.735267 2.772745 20 (SGG)--V 0.781543 2.084540 21 (PIG)--V 0.874194 3.317695 22 (PIG)--V 0.874194 3.317695 23 (SGU)--V 1.037779 4.935354 24 (PIU)--V 1.041658 3.356130 25 (PIU)--V 1.041658 3.356130 26 (SGG)--V 1.377429 2.382973 27 (DLTG)--V 1.393869 2.547128 28 (DLTG)--V 1.393874 2.547127 29 (PIG)--V 1.406420 2.843029 30 (PIG)--V 1.406420 2.843029 31 (DLTU)--V 1.726275 2.802536 32 (DLTU)--V 1.726276 2.802536 33 (SGU)--V 1.833565 3.297955 34 (DLTG)--V 2.027625 3.181300 35 (DLTG)--V 2.027630 3.181301 36 (PIU)--V 2.121085 3.544818 37 (PIU)--V 2.121085 3.544818 38 (SGG)--V 2.720807 5.052854 39 (SGU)--V 2.915248 5.333527 40 (PIG)--V 2.954041 4.366351 41 (PIG)--V 2.954041 4.366351 42 (SGG)--V 3.049346 6.409330 43 (SGG)--V 3.741716 10.026311 44 (SGG)--V 4.388982 10.733969 45 (SGU)--V 4.450048 12.284573 Total kinetic energy from orbitals= 1.869162975809D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/254392/Gau-17451.EIn" output file "/scratch/webmo-13362/254392/Gau-17451.EOu" message file "/scratch/webmo-13362/254392/Gau-17451.EMs" fchk file "/scratch/webmo-13362/254392/Gau-17451.EFC" mat. el file "/scratch/webmo-13362/254392/Gau-17451.EUF" Writing Wrt12E file "/scratch/webmo-13362/254392/Gau-17451.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 1035 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: CO2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.38525 2 C 1 s Val( 2s) 0.68292 -0.10757 3 C 1 s Ryd( 3s) 0.00104 2.77394 4 C 1 s Ryd( 4s) 0.00000 1.45132 5 C 1 px Val( 2p) 0.76488 -0.15342 6 C 1 px Ryd( 3p) 0.00066 0.47298 7 C 1 py Val( 2p) 0.76488 -0.15342 8 C 1 py Ryd( 3p) 0.00066 0.47298 9 C 1 pz Val( 2p) 0.73015 0.21229 10 C 1 pz Ryd( 3p) 0.02503 0.51866 11 C 1 dxy Ryd( 3d) 0.00000 1.66135 12 C 1 dxz Ryd( 3d) 0.00521 2.45916 13 C 1 dyz Ryd( 3d) 0.00521 2.45916 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.66134 15 C 1 dz2 Ryd( 3d) 0.00105 3.44777 16 O 2 s Cor( 1s) 2.00000 -19.23642 17 O 2 s Val( 2s) 1.73220 -0.74352 18 O 2 s Ryd( 3s) 0.00137 1.89541 19 O 2 s Ryd( 4s) 0.00003 3.67564 20 O 2 px Val( 2p) 1.60833 -0.32739 21 O 2 px Ryd( 3p) 0.00103 0.96910 22 O 2 py Val( 2p) 1.60833 -0.32739 23 O 2 py Ryd( 3p) 0.00103 0.96910 24 O 2 pz Val( 2p) 1.53881 -0.34025 25 O 2 pz Ryd( 3p) 0.00118 1.11653 26 O 2 dxy Ryd( 3d) 0.00000 1.74321 27 O 2 dxz Ryd( 3d) 0.00526 1.97752 28 O 2 dyz Ryd( 3d) 0.00526 1.97752 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.74321 30 O 2 dz2 Ryd( 3d) 0.00633 2.60116 31 O 3 s Cor( 1s) 2.00000 -19.23642 32 O 3 s Val( 2s) 1.73220 -0.74352 33 O 3 s Ryd( 3s) 0.00137 1.89541 34 O 3 s Ryd( 4s) 0.00003 3.67564 35 O 3 px Val( 2p) 1.60833 -0.32739 36 O 3 px Ryd( 3p) 0.00103 0.96910 37 O 3 py Val( 2p) 1.60833 -0.32739 38 O 3 py Ryd( 3p) 0.00103 0.96910 39 O 3 pz Val( 2p) 1.53881 -0.34025 40 O 3 pz Ryd( 3p) 0.00118 1.11653 41 O 3 dxy Ryd( 3d) 0.00000 1.74321 42 O 3 dxz Ryd( 3d) 0.00526 1.97752 43 O 3 dyz Ryd( 3d) 0.00526 1.97752 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.74321 45 O 3 dz2 Ryd( 3d) 0.00633 2.60116 Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 1.01832 1.99999 2.94283 0.03885 4.98168 O 2 -0.50916 2.00000 6.48767 0.02150 8.50916 O 3 -0.50916 2.00000 6.48767 0.02150 8.50916 ==================================================================== * Total * 0.00000 5.99999 15.91817 0.08185 22.00000 Natural Population --------------------------------------------------------- Core 5.99999 ( 99.9998% of 6) Valence 15.91817 ( 99.4885% of 16) Natural Minimal Basis 21.91815 ( 99.6280% of 22) Natural Rydberg Basis 0.08185 ( 0.3720% of 22) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.68)2p( 2.26)3p( 0.03)3d( 0.01) O 2 [core]2s( 1.73)2p( 4.76)3d( 0.02) O 3 [core]2s( 1.73)2p( 4.76)3d( 0.02) 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 21.16762 0.83238 3 4 0 4 2 2 2 2 1.61 20.39687 1.60313 3 2 0 6 0 2 3 3 1.90 21.16762 0.83238 3 4 0 4 2 2 4 2 1.90 21.16762 0.83238 3 4 0 4 2 2 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 5.99999 (100.000% of 6) Valence Lewis 15.16763 ( 94.798% of 16) ================== ============================= Total Lewis 21.16762 ( 96.216% of 22) ----------------------------------------------------- Valence non-Lewis 0.78536 ( 3.570% of 22) Rydberg non-Lewis 0.04703 ( 0.214% of 22) ================== ============================= Total non-Lewis 0.83238 ( 3.784% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) O 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.97240) LP ( 1) O 2 s( 64.10%)p 0.56( 35.85%)d 0.00( 0.04%) 0.0000 0.8006 0.0112 -0.0009 0.0000 0.0000 0.0000 0.0000 0.5987 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0209 5. (1.97240) LP ( 1) O 3 s( 64.10%)p 0.56( 35.85%)d 0.00( 0.04%) 0.0000 0.8006 0.0112 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.5987 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.0209 6. (1.61361) LP ( 2) O 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0031 0.0000 0.0000 0.0000 0.0000 0.0571 0.0000 0.0000 7. (1.61361) LP ( 3) O 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.9984 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0571 0.0000 0.0000 0.0000 8. (1.99898) BD ( 1) C 1- O 2 ( 23.76%) 0.4875* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 0.0000 ( 76.24%) 0.8731* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0570 0.0000 0.0000 0.0000 9. (1.99898) BD ( 2) C 1- O 2 ( 23.76%) 0.4875* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 ( 76.24%) 0.8731* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0570 0.0000 0.0000 10. (1.99883) BD ( 3) C 1- O 2 ( 34.92%) 0.5909* C 1 s( 49.93%)p 1.00( 50.00%)d 0.00( 0.07%) 0.0000 0.7066 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.7046 0.0592 0.0000 0.0000 0.0000 0.0000 0.0262 ( 65.08%) 0.8067* O 2 s( 35.88%)p 1.78( 63.71%)d 0.01( 0.42%) 0.0000 0.5986 -0.0222 0.0020 0.0000 0.0000 0.0000 0.0000 -0.7980 0.0181 0.0000 0.0000 0.0000 0.0000 0.0645 11. (1.99883) BD ( 1) C 1- O 3 ( 34.92%) 0.5909* C 1 s( 49.93%)p 1.00( 50.00%)d 0.00( 0.07%) 0.0000 0.7066 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7046 -0.0592 0.0000 0.0000 0.0000 0.0000 0.0262 ( 65.08%) 0.8067* O 3 s( 35.88%)p 1.78( 63.71%)d 0.01( 0.42%) 0.0000 0.5986 -0.0222 0.0020 0.0000 0.0000 0.0000 0.0000 0.7980 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0645 ---------------- non-Lewis ---------------------------------------------------- 12. (0.37691) BD*( 1) C 1- O 2 ( 76.24%) 0.8731* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 0.0000 ( 23.76%) -0.4875* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0570 0.0000 0.0000 0.0000 13. (0.37691) BD*( 2) C 1- O 2 ( 76.24%) 0.8731* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0292 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 ( 23.76%) -0.4875* O 2 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0570 0.0000 0.0000 14. (0.01576) BD*( 3) C 1- O 2 ( 65.08%) 0.8067* C 1 s( 49.93%)p 1.00( 50.00%)d 0.00( 0.07%) 0.0000 0.7066 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.7046 0.0592 0.0000 0.0000 0.0000 0.0000 0.0262 ( 34.92%) -0.5909* O 2 s( 35.88%)p 1.78( 63.71%)d 0.01( 0.42%) 0.0000 0.5986 -0.0222 0.0020 0.0000 0.0000 0.0000 0.0000 -0.7980 0.0181 0.0000 0.0000 0.0000 0.0000 0.0645 15. (0.01576) BD*( 1) C 1- O 3 ( 65.08%) 0.8067* C 1 s( 49.93%)p 1.00( 50.00%)d 0.00( 0.07%) 0.0000 0.7066 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7046 -0.0592 0.0000 0.0000 0.0000 0.0000 0.0262 ( 34.92%) -0.5909* O 3 s( 35.88%)p 1.78( 63.71%)d 0.01( 0.42%) 0.0000 0.5986 -0.0222 0.0020 0.0000 0.0000 0.0000 0.0000 0.7980 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0645 16. (0.02250) RY ( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0838 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00840) RY ( 2) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 -0.0647 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 0.0000 0.0000 18. (0.00840) RY ( 3) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0647 0.0019 0.0000 0.0000 0.0000 0.0000 0.9979 0.0000 0.0000 19. (0.00127) RY ( 4) C 1 s( 82.73%)p 0.00( 0.00%)d 0.21( 17.27%) 0.0000 -0.0199 0.9094 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4155 20. (0.00001) RY ( 5) C 1 s( 35.48%)p 0.00( 0.00%)d 1.82( 64.52%) 21. (0.00000) RY ( 6) C 1 s( 81.92%)p 0.00( 0.00%)d 0.22( 18.08%) 22. (0.00000) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY (10) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00111) RY ( 1) O 2 s( 42.30%)p 1.31( 55.53%)d 0.05( 2.17%) 0.0000 0.0123 0.6425 0.1002 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.7451 0.0000 0.0000 0.0000 0.0000 0.1473 27. (0.00108) RY ( 2) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 28. (0.00108) RY ( 3) O 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 29. (0.00002) RY ( 4) O 2 s( 74.29%)p 0.01( 0.80%)d 0.34( 24.90%) 30. (0.00000) RY ( 5) O 2 s( 43.49%)p 0.97( 42.21%)d 0.33( 14.30%) 31. (0.00000) RY ( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY ( 7) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 33. (0.00000) RY ( 8) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 34. (0.00000) RY ( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY (10) O 2 s( 39.94%)p 0.05( 1.89%)d 1.46( 58.17%) 36. (0.00111) RY ( 1) O 3 s( 42.30%)p 1.31( 55.53%)d 0.05( 2.17%) 0.0000 0.0123 0.6425 0.1002 0.0000 0.0000 0.0000 0.0000 0.0135 0.7451 0.0000 0.0000 0.0000 0.0000 0.1473 37. (0.00102) RY ( 2) O 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9999 0.0000 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 38. (0.00102) RY ( 3) O 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 0.0000 39. (0.00002) RY ( 4) O 3 s( 74.29%)p 0.01( 0.80%)d 0.34( 24.90%) 40. (0.00000) RY ( 5) O 3 s( 43.49%)p 0.97( 42.21%)d 0.33( 14.30%) 41. (0.00000) RY ( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY ( 7) O 3 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 43. (0.00000) RY ( 8) O 3 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 44. (0.00000) RY ( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY (10) O 3 s( 39.94%)p 0.05( 1.89%)d 1.46( 58.17%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 5. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 6. LP ( 2) O 3 -- -- 89.3 90.0 -- -- -- -- 7. LP ( 3) O 3 -- -- 89.3 180.0 -- -- -- -- 8. BD ( 1) C 1- O 2 0.0 0.0 87.3 180.0 87.3 90.7 180.0 89.3 9. BD ( 2) C 1- O 2 0.0 0.0 87.3 90.0 87.3 90.7 90.0 89.3 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 2:- C 1-: O 3 50.5/49.5 3.9895 8 7 8 9 7 2. O 2:- C 1-: O 3 50.5/49.5 3.9895 9 6 10 11 6 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) O 2 14. BD*( 3) C 1- O 2 0.56 1.30 0.024 4. LP ( 1) O 2 15. BD*( 1) C 1- O 3 11.94 1.30 0.111 4. LP ( 1) O 2 16. RY ( 1) C 1 7.28 1.15 0.082 4. LP ( 1) O 2 19. RY ( 4) C 1 0.96 3.82 0.054 4. LP ( 1) O 2 21. RY ( 6) C 1 0.84 2.35 0.040 4. LP ( 1) O 2 36. RY ( 1) O 3 0.83 2.76 0.043 5. LP ( 1) O 3 14. BD*( 3) C 1- O 2 11.94 1.30 0.111 5. LP ( 1) O 3 15. BD*( 1) C 1- O 3 0.56 1.30 0.024 5. LP ( 1) O 3 16. RY ( 1) C 1 7.28 1.15 0.082 5. LP ( 1) O 3 19. RY ( 4) C 1 0.96 3.82 0.054 5. LP ( 1) O 3 21. RY ( 6) C 1 0.84 2.35 0.040 5. LP ( 1) O 3 26. RY ( 1) O 2 0.83 2.76 0.043 6. LP ( 2) O 3 13. BD*( 2) C 1- O 2 131.94 0.31 0.181 6. LP ( 2) O 3 18. RY ( 3) C 1 6.06 2.78 0.116 6. LP ( 2) O 3 24. RY ( 9) C 1 2.08 0.81 0.037 6. LP ( 2) O 3 37. RY ( 2) O 3 0.62 1.30 0.025 6. LP ( 2) O 3 43. RY ( 8) O 3 1.75 2.30 0.057 7. LP ( 3) O 3 12. BD*( 1) C 1- O 2 131.94 0.31 0.181 7. LP ( 3) O 3 17. RY ( 2) C 1 6.06 2.78 0.116 7. LP ( 3) O 3 23. RY ( 8) C 1 2.08 0.81 0.037 7. LP ( 3) O 3 38. RY ( 3) O 3 0.62 1.30 0.025 7. LP ( 3) O 3 42. RY ( 7) O 3 1.75 2.30 0.057 8. BD ( 1) C 1- O 2 12. BD*( 1) C 1- O 2 2.39 0.44 0.029 8. BD ( 1) C 1- O 2 38. RY ( 3) O 3 0.92 1.43 0.032 9. BD ( 2) C 1- O 2 13. BD*( 2) C 1- O 2 2.39 0.44 0.029 9. BD ( 2) C 1- O 2 37. RY ( 2) O 3 0.92 1.43 0.032 10. BD ( 3) C 1- O 2 15. BD*( 1) C 1- O 3 1.37 1.67 0.043 10. BD ( 3) C 1- O 2 36. RY ( 1) O 3 1.46 3.13 0.060 11. BD ( 1) C 1- O 3 14. BD*( 3) C 1- O 2 1.37 1.67 0.043 11. BD ( 1) C 1- O 3 26. RY ( 1) O 2 1.46 3.13 0.060 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.38525 2. CR ( 1) O 2 2.00000 -19.23642 3. CR ( 1) O 3 2.00000 -19.23642 4. LP ( 1) O 2 1.97240 -0.64488 15(v),16(v),19(v),21(v) 36(r),14(g) 5. LP ( 1) O 3 1.97240 -0.64488 14(v),16(v),19(v),21(v) 26(r),15(g) 6. LP ( 2) O 3 1.61361 -0.32872 13(v),18(v),24(v),43(g) 37(g) 7. LP ( 3) O 3 1.61361 -0.32872 12(v),17(v),23(v),42(g) 38(g) 8. BD ( 1) C 1- O 2 1.99898 -0.45748 12(g),38(v) 9. BD ( 2) C 1- O 2 1.99898 -0.45748 13(g),37(v) 10. BD ( 3) C 1- O 2 1.99883 -1.01577 36(v),15(g) 11. BD ( 1) C 1- O 3 1.99883 -1.01577 26(v),14(g) ------ non-Lewis ---------------------------------- 12. BD*( 1) C 1- O 2 0.37691 -0.01782 13. BD*( 2) C 1- O 2 0.37691 -0.01782 14. BD*( 3) C 1- O 2 0.01576 0.65202 15. BD*( 1) C 1- O 3 0.01576 0.65202 16. RY ( 1) C 1 0.02250 0.50579 17. RY ( 2) C 1 0.00840 2.44818 18. RY ( 3) C 1 0.00840 2.44818 19. RY ( 4) C 1 0.00127 3.17644 20. RY ( 5) C 1 0.00001 2.76452 21. RY ( 6) C 1 0.00000 1.70999 22. RY ( 7) C 1 0.00000 1.66135 23. RY ( 8) C 1 0.00000 0.47747 24. RY ( 9) C 1 0.00000 0.47747 25. RY (10) C 1 0.00000 1.66134 26. RY ( 1) O 2 0.00111 2.11681 27. RY ( 2) O 2 0.00108 0.97230 28. RY ( 3) O 2 0.00108 0.97230 29. RY ( 4) O 2 0.00002 3.18385 30. RY ( 5) O 2 0.00000 1.40815 31. RY ( 6) O 2 0.00000 1.74321 32. RY ( 7) O 2 0.00000 1.97529 33. RY ( 8) O 2 0.00000 1.97529 34. RY ( 9) O 2 0.00000 1.74321 35. RY (10) O 2 0.00000 2.57461 36. RY ( 1) O 3 0.00111 2.11681 37. RY ( 2) O 3 0.00102 0.97266 38. RY ( 3) O 3 0.00102 0.97266 39. RY ( 4) O 3 0.00002 3.18385 40. RY ( 5) O 3 0.00000 1.40815 41. RY ( 6) O 3 0.00000 1.74321 42. RY ( 7) O 3 0.00000 1.97529 43. RY ( 8) O 3 0.00000 1.97529 44. RY ( 9) O 3 0.00000 1.74321 45. RY (10) O 3 0.00000 2.57461 ------------------------------- Total Lewis 21.16762 ( 96.2164%) Valence non-Lewis 0.78536 ( 3.5698%) Rydberg non-Lewis 0.04703 ( 0.2138%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 3 3 END BOND T 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 744166 words of 99981831 available 7 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 34 bonding pattern(s); 8 were retained Delocalization list threshold set to 1.32 kcal/mol for reference 1 Delocalization list threshold set to 2.81 kcal/mol for reference 2 Delocalization list threshold set to 1.32 kcal/mol for reference 3 Delocalization list threshold set to 2.81 kcal/mol for reference 4 Delocalization list threshold set to 1.32 kcal/mol for reference 5 Delocalization list threshold set to 1.32 kcal/mol for reference 6 Delocalization list threshold set to 2.81 kcal/mol for reference 7 Delocalization list threshold set to 2.81 kcal/mol for reference 8 Reference 1: rho*=0.83238, f(w)=0.95396 converged after 33 iterations Reference 2: rho*=1.21776, f(w)=0.97088 converged after 12 iterations Reference 3: rho*=0.83238, f(w)=0.95396 converged after 33 iterations Reference 4: rho*=1.21776, f(w)=0.97088 converged after 12 iterations Reference 5: rho*=0.83238, f(w)=0.95396 converged after 33 iterations Reference 6: rho*=0.83238, f(w)=0.95396 converged after 33 iterations Reference 7: rho*=1.21776, f(w)=0.97088 converged after 12 iterations Reference 8: rho*=1.21776, f(w)=0.97088 converged after 12 iterations Multi-ref( 8): D(W)=0.11632, F(W)=0.00000 converged after 116 iterations 4 reference structures have low weight (<35.0% of 14.1%); discarded Multi-ref( 4): D(W)=0.11632, F(W)=0.00000 converged after 1 iterations Symmetry broken solution encountered; NRT restart Delocalization list threshold set to 1.32 kcal/mol for reference 1 Delocalization list threshold set to 1.32 kcal/mol for reference 3 Delocalization list threshold set to 1.32 kcal/mol for reference 5 Delocalization list threshold set to 1.32 kcal/mol for reference 6 Reference 1: rho*=0.83238, f(w)=0.95400 converged after 249 iterations Reference 3: rho*=0.83238, f(w)=0.95400 converged after 173 iterations Reference 5: rho*=0.83238, f(w)=0.95400 converged after 173 iterations Reference 6: rho*=0.83238, f(w)=0.95400 converged after 172 iterations Multi-ref( 4): D(W)=0.11632, F(W)=0.00000 converged after**** iterations Warning: NRT weights may not reflect the symmetry of the wavefunction fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.25000 0.83238 0.11406 0.95400 0.96842 0.96842 3 0.25000 0.83238 0.11406 0.95400 0.96842 0.96842 5 0.25000 0.83238 0.11406 0.95400 0.96842 0.96842 6 0.25000 0.83238 0.11406 0.95400 0.96842 0.96842 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. C 0 2 2 2. O 2 2 0 3. O 2 0 2 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 49.29 2*(2) 24.69 ( C 1- O 2), C 1- O 3, O 2, ( O 3) 3*(2) 24.69 C 1- O 2, ( C 1- O 3), ( O 2), O 3 4 0.43 ( C 1- O 2), O 2- O 3, C 1, ( O 3) 5 0.36 ( C 1- O 3), O 2- O 3, C 1, ( O 2) 6 0.22 C 1- O 2, C 1- O 2, ( C 1- O 3), ( C 1- O 3), ( O 2), ( O 2), O 3, O 3 7 0.15 ( C 1- O 2), ( C 1- O 2), C 1- O 3, C 1- O 3, O 2, O 2, ( O 3), ( O 3) 8 0.12 ( C 1- O 2), ( C 1- O 2), C 1- O 3, O 2- O 3, C 1, O 2, ( O 3), ( O 3) 9-12 0.05 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. C t 0.0095 1.9952 1.9952 c --- 1.1039 1.1039 i --- 0.8913 0.8913 2. O t 1.9952 1.9952 0.0095 c 1.1039 --- 0.0001 i 0.8913 --- 0.0095 3. O t 1.9952 0.0095 1.9952 c 1.1039 0.0001 --- i 0.8913 0.0095 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9905 2.2078 1.7827 2. O 2.0048 1.1040 0.9008 3. O 2.0048 1.1040 0.9008 $NRTSTR STR ! Wgt = 49.29% LONE 2 2 3 2 END BOND D 1 2 D 1 3 END END STR ! Wgt = 24.69% LONE 2 3 3 1 END BOND S 1 2 T 1 3 END END STR ! Wgt = 24.69% LONE 2 1 3 3 END BOND T 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 1035783 words (7.90 MB) Maximum scratch memory used by G09NBO was 18623 words (0.14 MB) Read Unf file /scratch/webmo-13362/254392/Gau-17451.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title CO2 NAtoms= 3 NBasis= 45 NBsUse= 45 ICharg= 0 Multip= 1 NE= 22 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= -188.580940221 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C1O2\BESSELMAN\14-Apr-2018\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\CO 2\\0,1\C\O,1,1.16914\O,1,1.16914,2,180.\\Version=EM64L-G09RevD.01\Stat e=1-SGG\HF=-188.5809402\RMSD=7.108e-09\Dipole=0.,0.,0.\Quadrupole=1.10 62001,1.1062001,-2.2124002,0.,0.,0.\PG=D*H [O(C1),C*(O1.O1)]\\@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 0 minutes 26.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 08:32:47 2018.