Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610651/Gau-18906.inp" -scrdir="/scratch/webmo-5066/610651/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18907. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -- CO -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 Variables: B1 1.13793 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.137934 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.487686 2 6 0 0.000000 0.000000 -0.650248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9244741 56.9244741 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 0.5484671660D+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 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3215987255 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 7.93D-03 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=974382. 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) = -113.309453139 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02177 -0.02177 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74923 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47906 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39580 2.59905 2.59905 Alpha virt. eigenvalues -- 2.94965 3.67315 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 1 1 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 2 2S 0.02595 0.00034 0.44557 0.26109 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.56457 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00130 0.00030 -0.17831 0.48998 0.00000 6 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.33951 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 10 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 11 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 12 4ZZ -0.00732 -0.00105 0.01132 -0.03606 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03369 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 17 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.31546 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 21 3S -0.00358 -0.00218 0.04930 -0.22834 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.12737 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 25 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 26 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 27 4ZZ -0.00105 -0.00795 0.03014 0.00662 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03942 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02177 -0.02177 0.26241 1 1 O 1S 0.00000 0.01098 0.00000 0.00000 -0.10928 2 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 3 2PX 0.00000 0.00000 -0.40923 0.00000 0.00000 4 2PY 0.56457 0.00000 0.00000 -0.40923 0.00000 5 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11461 6 3S 0.00000 -0.00318 0.00000 0.00000 2.27736 7 3PX 0.00000 0.00000 -0.43447 0.00000 0.00000 8 3PY 0.33951 0.00000 0.00000 -0.43447 0.00000 9 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 10 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 11 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 12 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01019 0.00000 0.00000 15 4YZ -0.03369 0.00000 0.00000 -0.01019 0.00000 16 2 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 17 2S 0.00000 0.27414 0.00000 0.00000 0.07764 18 2PX 0.00000 0.00000 0.55243 0.00000 0.00000 19 2PY 0.31546 0.00000 0.00000 0.55243 0.00000 20 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 21 3S 0.00000 0.61931 0.00000 0.00000 -2.06870 22 3PX 0.00000 0.00000 0.60169 0.00000 0.00000 23 3PY 0.12737 0.00000 0.00000 0.60169 0.00000 24 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92677 25 4XX 0.00000 0.00549 0.00000 0.00000 0.00227 26 4YY 0.00000 0.00549 0.00000 0.00000 0.00227 27 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01025 0.00000 0.00000 30 4YZ 0.03942 0.00000 0.00000 -0.01025 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954 1 1 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02251 2 2S 0.00000 0.00000 -0.13243 -0.29081 -0.42313 3 2PX -0.07242 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.07242 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.12351 0.22378 -0.77967 6 3S 0.00000 0.00000 -0.08492 0.07799 0.64612 7 3PX -0.06047 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.33979 0.75943 1.07138 10 4XX 0.00000 0.00000 -0.02699 -0.12486 -0.14724 11 4YY 0.00000 0.00000 -0.02699 -0.12486 -0.14724 12 4ZZ 0.00000 0.00000 -0.06632 0.16299 -0.33604 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.08263 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.05204 -0.04716 0.07189 17 2S 0.00000 0.00000 -1.09143 1.00003 0.34642 18 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.65481 0.89300 -0.16380 21 3S 0.00000 0.00000 1.55222 -0.43493 -0.02476 22 3PX 1.15230 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.15230 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.47715 -0.48011 0.12586 25 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07828 26 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07828 27 4ZZ 0.00000 0.00000 -0.06294 -0.07339 0.29534 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37166 1.47906 1.47906 1 1 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 2 2S 0.00000 0.00000 -1.80708 0.00000 0.00000 3 2PX -0.92528 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.92528 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.24811 0.00000 -0.00000 6 3S 0.00000 0.00000 5.71720 0.00000 -0.00000 7 3PX 1.31437 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.31437 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.35779 0.00000 0.53015 11 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53015 12 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.61217 0.00000 14 4XZ 0.02663 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 17 2S 0.00000 0.00000 -0.11639 0.00000 -0.00000 18 2PX 0.11302 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.11302 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 21 3S 0.00000 0.00000 -3.08711 0.00000 0.00000 22 3PX -0.59890 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.59890 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.95230 0.00000 0.00000 25 4XX 0.00000 0.00000 0.11167 0.00000 0.60646 26 4YY 0.00000 0.00000 0.11167 0.00000 -0.60646 27 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.70028 0.00000 29 4XZ -0.06036 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.06036 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54042 1.54042 1.94253 1.94253 2.39580 1 1 O 1S 0.00000 0.00000 0.00000 -0.00000 -0.02517 2 2S 0.00000 0.00000 0.00000 -0.00000 -0.75008 3 2PX 0.00000 -0.18012 0.00000 0.00000 0.00000 4 2PY -0.18012 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00000 0.70901 6 3S 0.00000 0.00000 0.00000 0.00000 0.59045 7 3PX 0.00000 -0.05716 0.00000 0.00000 0.00000 8 3PY -0.05716 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.50967 10 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887 11 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 13 4XY 0.00000 0.00000 0.80661 0.00000 0.00000 14 4XZ 0.00000 -0.57753 0.00000 0.00000 0.00000 15 4YZ -0.57753 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00000 -0.11486 17 2S 0.00000 0.00000 0.00000 0.00000 0.07168 18 2PX 0.00000 -0.27686 0.00000 0.00000 0.00000 19 2PY -0.27686 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00000 0.13354 21 3S 0.00000 0.00000 0.00000 -0.00000 0.14987 22 3PX 0.00000 0.13520 0.00000 0.00000 0.00000 23 3PY 0.13520 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00000 0.21986 25 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058 26 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058 27 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.98641 28 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000 29 4XZ 0.00000 0.62785 0.00000 0.00000 0.00000 30 4YZ 0.62785 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59905 2.59905 2.94965 3.67315 3.90055 1 1 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 2 2S 0.00000 0.00000 -0.52966 -0.20875 0.18552 3 2PX -0.06711 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.06711 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.49232 0.25513 -0.32537 6 3S 0.00000 0.00000 3.02345 5.82711 0.32584 7 3PX -0.54562 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.54562 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.88215 -1.19749 -0.37218 10 4XX 0.00000 0.00000 -0.66261 -1.82490 -0.02984 11 4YY 0.00000 0.00000 -0.66261 -1.82490 -0.02984 12 4ZZ 0.00000 0.00000 1.62791 -1.55566 0.23990 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.09014 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.09014 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279 17 2S 0.00000 0.00000 -1.69697 -0.13849 3.01643 18 2PX 0.34938 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.34938 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -1.55299 0.05325 -0.38322 21 3S 0.00000 0.00000 -1.41203 -2.07152 0.46829 22 3PX 0.31119 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.31119 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.78284 -1.22547 -0.15064 25 4XX 0.00000 0.00000 0.31457 0.03802 -1.65962 26 4YY 0.00000 0.00000 0.31457 0.03802 -1.65962 27 4ZZ 0.00000 0.00000 -0.76319 0.08274 -2.12687 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.06916 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.06916 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 2.07991 2 2S -0.18988 0.53784 3 2PX 0.00000 0.00000 0.63747 4 2PY 0.00000 0.00000 0.00000 0.63747 5 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 6 3S -0.22291 0.55568 0.00000 0.00000 0.31053 7 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 9 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 10 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 11 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 12 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 16 2 C 1S 0.01120 -0.02015 0.00000 0.00000 0.09158 17 2S -0.01350 0.02066 0.00000 0.00000 -0.21892 18 2PX 0.00000 0.00000 0.35620 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35620 0.00000 20 2PZ -0.07247 0.17082 0.00000 0.00000 -0.43713 21 3S 0.03983 -0.12420 0.00000 0.00000 0.10985 22 3PX 0.00000 0.00000 0.14382 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.14382 0.00000 24 3PZ -0.00451 0.00450 0.00000 0.00000 -0.05980 25 4XX 0.00645 -0.01393 0.00000 0.00000 0.02368 26 4YY 0.00645 -0.01393 0.00000 0.00000 0.02368 27 4ZZ -0.01676 0.03375 0.00000 0.00000 -0.02946 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.04451 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.04451 0.00000 6 7 8 9 10 6 3S 0.66240 7 3PX 0.00000 0.23053 8 3PY 0.00000 0.00000 0.23053 9 3PZ 0.17799 0.00000 0.00000 0.15461 10 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 11 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 12 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 16 2 C 1S 0.03109 0.00000 0.00000 0.03567 0.00250 17 2S -0.11191 0.00000 0.00000 -0.07536 -0.00365 18 2PX 0.00000 0.21420 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.21420 0.00000 0.00000 20 2PZ 0.05970 0.00000 0.00000 -0.20054 -0.00369 21 3S -0.17387 0.00000 0.00000 0.07451 -0.00074 22 3PX 0.00000 0.08649 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08649 0.00000 0.00000 24 3PZ 0.00241 0.00000 0.00000 -0.03370 0.00010 25 4XX -0.00473 0.00000 0.00000 0.00929 0.00033 26 4YY -0.00473 0.00000 0.00000 0.00929 0.00033 27 4ZZ 0.02792 0.00000 0.00000 -0.01264 -0.00038 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.02676 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02676 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00022 12 4ZZ -0.00019 0.00304 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00227 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 16 2 C 1S 0.00250 -0.01268 0.00000 0.00000 0.00000 17 2S -0.00365 0.02332 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.02125 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 -0.02125 20 2PZ -0.00369 0.01822 0.00000 0.00000 0.00000 21 3S -0.00074 0.01015 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00858 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00858 24 3PZ 0.00010 0.00036 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00148 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00148 0.00000 0.00000 0.00000 27 4ZZ -0.00038 0.00077 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 -0.00266 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 16 17 18 19 20 16 2 C 1S 2.07734 17 2S -0.11662 0.43584 18 2PX 0.00000 0.00000 0.19903 19 2PY 0.00000 0.00000 0.00000 0.19903 20 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 21 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 22 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 24 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 25 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 26 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 27 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000 21 22 23 24 25 21 3S 0.87627 22 3PX 0.00000 0.03245 23 3PY 0.00000 0.00000 0.03245 24 3PZ -0.18049 0.00000 0.00000 0.03970 25 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 26 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 27 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00152 0.00598 28 4XY 0.00000 0.00000 -0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00311 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07991 2 2S -0.04437 0.53784 3 2PX 0.00000 0.00000 0.63747 4 2PY 0.00000 0.00000 0.00000 0.63747 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 6 3S -0.03729 0.42434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 10 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 11 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 12 4ZZ -0.00036 -0.00473 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 C 1S 0.00000 -0.00027 0.00000 0.00000 -0.00281 17 2S -0.00039 0.00438 0.00000 0.00000 0.05186 18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00413 0.05531 0.00000 0.00000 0.13315 21 3S 0.00222 -0.03917 0.00000 0.00000 -0.01657 22 3PX 0.00000 0.00000 0.02457 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.02457 0.00000 24 3PZ -0.00044 0.00213 0.00000 0.00000 0.00362 25 4XX 0.00001 -0.00099 0.00000 0.00000 -0.00218 26 4YY 0.00001 -0.00099 0.00000 0.00000 -0.00218 27 4ZZ -0.00142 0.01396 0.00000 0.00000 0.01172 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00990 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00990 0.00000 6 7 8 9 10 6 3S 0.66240 7 3PX 0.00000 0.23053 8 3PY 0.00000 0.00000 0.23053 9 3PZ 0.00000 0.00000 0.00000 0.15461 10 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 11 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 12 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 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 C 1S 0.00243 0.00000 0.00000 -0.00588 0.00001 17 2S -0.04663 0.00000 0.00000 0.04551 -0.00061 18 2PX 0.00000 0.06800 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.06800 0.00000 0.00000 20 2PZ 0.02118 0.00000 0.00000 0.04675 -0.00082 21 3S -0.10324 0.00000 0.00000 -0.03802 -0.00025 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ 0.00156 0.00000 0.00000 -0.00077 0.00005 25 4XX -0.00130 0.00000 0.00000 -0.00427 0.00005 26 4YY -0.00130 0.00000 0.00000 -0.00427 0.00002 27 4ZZ 0.01251 0.00000 0.00000 0.00554 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00718 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00718 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00022 12 4ZZ -0.00006 0.00304 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00227 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 16 2 C 1S 0.00001 -0.00169 0.00000 0.00000 0.00000 17 2S -0.00061 0.01069 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00639 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00639 20 2PZ -0.00082 0.00847 0.00000 0.00000 0.00000 21 3S -0.00025 0.00427 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00151 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00151 24 3PZ 0.00005 0.00015 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00036 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00036 0.00000 0.00000 0.00000 27 4ZZ -0.00009 0.00038 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 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 C 1S 2.07734 17 2S -0.02555 0.43584 18 2PX 0.00000 0.00000 0.19903 19 2PY 0.00000 0.00000 0.00000 0.19903 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 21 3S -0.04762 0.40510 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 25 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 26 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 27 4ZZ -0.00063 -0.01111 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 21 22 23 24 25 21 3S 0.87627 22 3PX 0.00000 0.03245 23 3PY 0.00000 0.00000 0.03245 24 3PZ 0.00000 0.00000 0.00000 0.03970 25 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 26 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 27 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 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 26 27 28 29 30 26 4YY 0.00162 27 4ZZ -0.00051 0.00598 28 4XY 0.00000 0.00000 -0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00311 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 Gross orbital populations: 1 1 1 O 1S 1.99279 2 2S 0.94232 3 2PX 0.90507 4 2PY 0.90507 5 2PZ 1.04436 6 3S 0.91401 7 3PX 0.54795 8 3PY 0.54795 9 3PZ 0.36245 10 4XX -0.00623 11 4YY -0.00623 12 4ZZ 0.00228 13 4XY 0.00000 14 4XZ 0.01130 15 4YZ 0.01130 16 2 C 1S 1.99324 17 2S 0.84607 18 2PX 0.36008 19 2PY 0.36008 20 2PZ 0.83710 21 3S 1.00654 22 3PX 0.15428 23 3PY 0.15428 24 3PZ 0.11102 25 4XX -0.02039 26 4YY -0.02039 27 4ZZ 0.00105 28 4XY -0.00000 29 4XZ 0.02132 30 4YZ 0.02132 Condensed to atoms (all electrons): 1 2 1 O 7.600462 0.573911 2 C 0.573911 5.251715 Mulliken charges: 1 1 O -0.174373 2 C 0.174373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.174373 2 C 0.174373 Electronic spatial extent (au): = 39.4003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3620 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232159872555D+01 E-N=-3.103257363482D+02 KE= 1.123290511594D+02 Symmetry A1 KE= 1.042143931366D+02 Symmetry A2 KE=-2.152961263871D-50 Symmetry B1 KE= 4.057329011403D+00 Symmetry B2 KE= 4.057329011403D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304332 15.884164 3 O -1.157902 2.883869 4 O -0.570043 2.660396 5 O -0.467426 2.028665 6 O -0.467426 2.028665 7 O -0.371451 1.650512 8 V -0.021775 1.825948 9 V -0.021775 1.825948 10 V 0.262410 1.175350 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929633 14 V 0.749232 3.121889 15 V 0.799538 3.048629 16 V 0.916331 3.373112 17 V 0.916331 3.373112 18 V 1.371664 2.587741 19 V 1.479063 2.600447 20 V 1.479063 2.600447 21 V 1.540423 2.905055 22 V 1.540423 2.905055 23 V 1.942533 3.074628 24 V 1.942533 3.074628 25 V 2.395797 4.728384 26 V 2.599050 3.880866 27 V 2.599050 3.880866 28 V 2.949652 5.333612 29 V 3.673153 10.337715 30 V 3.900551 9.742035 Total kinetic energy from orbitals= 1.123290511594D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CO Storage needed: 2904 in NPA, 3709 in NBO ( 104857572 available) GSVD: LWork= 620 too small for GESVD, short by 150 words or 150 for optimal perf. GSVD: LWork= 458 too small for GESVD, short by 582 words or 582 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.99797 2 O 1 S Val( 2S) 1.73885 -1.01701 3 O 1 S Ryd( 3S) 0.00518 1.76711 4 O 1 S Ryd( 4S) 0.00014 3.08999 5 O 1 px Val( 2p) 1.52910 -0.35042 6 O 1 px Ryd( 3p) 0.00003 0.91041 7 O 1 py Val( 2p) 1.52910 -0.35042 8 O 1 py Ryd( 3p) 0.00003 0.91041 9 O 1 pz Val( 2p) 1.67617 -0.42222 10 O 1 pz Ryd( 3p) 0.00101 1.07651 11 O 1 dxy Ryd( 3d) 0.00000 1.70072 12 O 1 dxz Ryd( 3d) 0.00648 1.78708 13 O 1 dyz Ryd( 3d) 0.00648 1.78708 14 O 1 dx2y2 Ryd( 3d) 0.00000 1.70072 15 O 1 dz2 Ryd( 3d) 0.01389 2.43757 16 C 2 S Cor( 1S) 1.99982 -10.16974 17 C 2 S Val( 2S) 1.66517 -0.45230 18 C 2 S Ryd( 3S) 0.01976 0.77215 19 C 2 S Ryd( 4S) 0.00006 3.77601 20 C 2 px Val( 2p) 0.46235 -0.09533 21 C 2 px Ryd( 3p) 0.00002 0.50622 22 C 2 py Val( 2p) 0.46235 -0.09533 23 C 2 py Ryd( 3p) 0.00002 0.50622 24 C 2 pz Val( 2p) 0.86672 0.08578 25 C 2 pz Ryd( 3p) 0.01141 0.57528 26 C 2 dxy Ryd( 3d) 0.00000 1.72087 27 C 2 dxz Ryd( 3d) 0.00201 2.32038 28 C 2 dyz Ryd( 3d) 0.00201 2.32038 29 C 2 dx2y2 Ryd( 3d) 0.00000 1.72087 30 C 2 dz2 Ryd( 3d) 0.00201 2.49428 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.50628 1.99983 6.47322 0.03323 8.50628 C 2 0.50628 1.99982 3.45660 0.03730 5.49372 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07053 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92947 ( 99.4962% of 14) Natural Rydberg Basis 0.07053 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) C 2 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) O 1 - C 2 ( 76.78%) 0.8762* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 ( 23.22%) 0.4819* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) O 1 - C 2 ( 76.78%) 0.8762* O 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 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 ( 23.22%) 0.4819* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 3. (2.00000) BD ( 3) O 1 - C 2 ( 72.03%) 0.8487* O 1 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 -0.6740 0.0448 0.0024 0.0000 0.0000 0.0000 0.0000 0.7319 -0.0182 0.0000 0.0000 0.0000 0.0000 -0.0880 ( 27.97%) 0.5288* C 2 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) -0.0000 -0.4683 0.1695 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.8613 0.0861 0.0000 0.0000 0.0000 0.0000 -0.0517 4. (1.99983) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 5. (1.99982) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 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 6. (1.99279) LP ( 1) O 1 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 7. (1.99838) LP ( 1) C 2 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 8. (0.00173) RY*( 1) O 1 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) -0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 9. (0.00004) RY*( 2) O 1 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 10. (0.00000) RY*( 3) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) O 1 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 13. (0.00000) RY*( 6) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 15. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 16. (0.00000) RY*( 9) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00001) RY*(10) O 1 s( 4.19%)p 9.13( 38.22%)d13.75( 57.60%) 18. (0.00737) RY*( 1) C 2 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 19. (0.00002) RY*( 2) C 2 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 20. (0.00001) RY*( 3) C 2 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 21. (0.00000) RY*( 4) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) C 2 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 23. (0.00000) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 25. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 26. (0.00000) RY*( 9) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) BD*( 1) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 29. (0.00000) BD*( 2) O 1 - C 2 ( 23.22%) 0.4819* O 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 76.78%) -0.8762* C 2 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 30. (0.00000) BD*( 3) O 1 - C 2 ( 27.97%) 0.5288* O 1 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) ( 72.03%) -0.8487* C 2 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) O 1 - C 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. LP ( 1) O 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 3) O 1 - C 2 / 18. RY*( 1) C 2 0.78 1.93 0.035 4. CR ( 1) O 1 / 18. RY*( 1) C 2 3.96 19.71 0.250 5. CR ( 1) C 2 / 8. RY*( 1) O 1 1.16 12.01 0.105 6. LP ( 1) O 1 / 18. RY*( 1) C 2 8.73 1.49 0.102 7. LP ( 1) C 2 / 8. RY*( 1) O 1 2.92 2.33 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) O 1 - C 2 2.00000 -0.46743 2. BD ( 2) O 1 - C 2 2.00000 -0.46743 3. BD ( 3) O 1 - C 2 2.00000 -1.21547 18(g) 4. CR ( 1) O 1 1.99983 -18.99871 18(v) 5. CR ( 1) C 2 1.99982 -10.16991 8(v) 6. LP ( 1) O 1 1.99279 -0.77436 18(v) 7. LP ( 1) C 2 1.99838 -0.49151 8(v) 8. RY*( 1) O 1 0.00173 1.84156 9. RY*( 2) O 1 0.00004 2.00216 10. RY*( 3) O 1 0.00000 0.91074 11. RY*( 4) O 1 0.00000 0.91074 12. RY*( 5) O 1 0.00000 1.95332 13. RY*( 6) O 1 0.00000 1.70072 14. RY*( 7) O 1 0.00000 1.78881 15. RY*( 8) O 1 0.00000 1.78881 16. RY*( 9) O 1 0.00000 1.70072 17. RY*( 10) O 1 0.00001 2.56864 18. RY*( 1) C 2 0.00737 0.71293 19. RY*( 2) C 2 0.00002 0.73107 20. RY*( 3) C 2 0.00001 2.52716 21. RY*( 4) C 2 0.00000 0.50786 22. RY*( 5) C 2 0.00000 3.54897 23. RY*( 6) C 2 0.00000 1.72087 24. RY*( 7) C 2 0.00000 2.31071 25. RY*( 8) C 2 0.00000 2.31071 26. RY*( 9) C 2 0.00000 1.72087 27. RY*( 10) C 2 0.00000 0.50786 28. BD*( 1) O 1 - C 2 0.00000 0.02765 29. BD*( 2) O 1 - C 2 0.00000 0.02765 30. BD*( 3) O 1 - C 2 0.00000 0.77958 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C1O1\AVANAARTSEN\12-Apr-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ CO\\0,1\O\C,1,1.137934\\Version=ES64L-G16RevB.01\State=1-SG\HF=-113.30 94531\RMSD=8.598e-09\Dipole=0.,0.,-0.0235629\Quadrupole=0.5125973,0.51 25973,-1.0251946,0.,0.,0.\PG=C*V [C*(C1O1)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:42:39 2019.