Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10976. 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: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\aas1218\1styearlab\Anjli CO2 OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- CO2 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0. 0. -1.2584 O 0. 0. 1.2584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 estimate D2E/DX2 ! ! R2 R(1,3) 1.2584 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 -1.258400 3 8 0 0.000000 0.000000 1.258400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.258400 0.000000 3 O 1.258400 2.516800 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 1.258400 3 8 0 0.000000 0.000000 -1.258400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.9762622 9.9762622 Standard basis: 6-31G(d,p) (6D, 7F) 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 53.8260352031 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 4.90D-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=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 (SGU) (SGG) (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=1434024. 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) = -188.554509922 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0123 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (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) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.25383 -19.25382 -10.41523 -1.12048 -1.08065 Alpha occ. eigenvalues -- -0.57807 -0.51282 -0.48450 -0.48450 -0.36678 Alpha occ. eigenvalues -- -0.36678 Alpha virt. eigenvalues -- -0.02598 -0.02598 0.03157 0.37237 0.48321 Alpha virt. eigenvalues -- 0.48321 0.53626 0.62065 0.78864 0.86740 Alpha virt. eigenvalues -- 0.86740 0.93378 1.01873 1.01873 1.33253 Alpha virt. eigenvalues -- 1.34906 1.34906 1.42890 1.42890 1.73357 Alpha virt. eigenvalues -- 1.73357 1.81738 1.95566 1.95566 2.00447 Alpha virt. eigenvalues -- 2.00447 2.42736 2.79502 2.79502 2.80677 Alpha virt. eigenvalues -- 2.95986 3.63312 4.25172 4.35548 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -19.25383 -19.25382 -10.41523 -1.12048 -1.08065 1 1 C 1S 0.00000 -0.00005 0.99294 -0.13984 0.00000 2 2S 0.00000 0.00081 0.04704 0.28445 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 0.00024 0.00000 0.00000 0.00000 0.29211 6 3S 0.00000 -0.00372 -0.00260 0.06140 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 -0.00630 0.00000 0.00000 0.00000 -0.04515 10 4XX 0.00000 -0.00010 -0.00976 -0.02546 0.00000 11 4YY 0.00000 -0.00010 -0.00976 -0.02546 0.00000 12 4ZZ 0.00000 -0.00172 -0.00668 0.03394 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 0.70191 0.70209 -0.00013 -0.13570 -0.14902 17 2S 0.01755 0.01829 0.00012 0.30138 0.33119 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 -0.00067 -0.00106 0.00036 -0.11232 -0.11278 21 3S 0.01265 0.00815 -0.00160 0.27411 0.32624 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 -0.00156 -0.00115 0.00210 -0.04993 -0.03927 25 4XX -0.00598 -0.00556 0.00026 -0.00649 -0.00651 26 4YY -0.00598 -0.00556 0.00026 -0.00649 -0.00651 27 4ZZ -0.00591 -0.00474 -0.00102 0.00967 0.00667 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 -0.70191 0.70209 -0.00013 -0.13570 0.14902 32 2S -0.01755 0.01829 0.00012 0.30138 -0.33119 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 -0.00067 0.00106 -0.00036 0.11232 -0.11278 36 3S -0.01265 0.00815 -0.00160 0.27411 -0.32624 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 -0.00156 0.00115 -0.00210 0.04993 -0.03927 40 4XX 0.00598 -0.00556 0.00026 -0.00649 0.00651 41 4YY 0.00598 -0.00556 0.00026 -0.00649 0.00651 42 4ZZ 0.00591 -0.00474 -0.00102 0.00967 -0.00667 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 -- -0.57807 -0.51282 -0.48450 -0.48450 -0.36678 1 1 C 1S -0.14328 0.00000 0.00000 0.00000 0.00000 2 2S 0.34891 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.39066 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.39066 0.00000 5 2PZ 0.00000 -0.36704 0.00000 0.00000 0.00000 6 3S 0.25124 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.17749 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.17749 0.00000 9 3PZ 0.00000 -0.01108 0.00000 0.00000 0.00000 10 4XX -0.01297 0.00000 0.00000 0.00000 0.00000 11 4YY -0.01297 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01420 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 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.05166 16 2 O 1S 0.09518 -0.06837 0.00000 0.00000 0.00000 17 2S -0.21404 0.14916 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.35506 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35506 0.47240 20 2PZ -0.30667 0.39029 0.00000 0.00000 0.00000 21 3S -0.34338 0.26595 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.20339 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.20339 0.32989 24 3PZ -0.15394 0.19328 0.00000 0.00000 0.00000 25 4XX -0.00081 0.00109 0.00000 0.00000 0.00000 26 4YY -0.00081 0.00109 0.00000 0.00000 0.00000 27 4ZZ 0.02845 -0.02289 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02651 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02651 -0.02148 31 3 O 1S 0.09518 0.06837 0.00000 0.00000 0.00000 32 2S -0.21404 -0.14916 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.35506 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.35506 -0.47240 35 2PZ 0.30667 0.39029 0.00000 0.00000 0.00000 36 3S -0.34338 -0.26595 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.20339 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.20339 -0.32989 39 3PZ 0.15394 0.19328 0.00000 0.00000 0.00000 40 4XX -0.00081 -0.00109 0.00000 0.00000 0.00000 41 4YY -0.00081 -0.00109 0.00000 0.00000 0.00000 42 4ZZ 0.02845 0.02289 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.02651 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02651 -0.02148 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36678 -0.02598 -0.02598 0.03157 0.37237 1 1 C 1S 0.00000 0.00000 0.00000 -0.13024 0.00000 2 2S 0.00000 0.00000 0.00000 0.15023 0.00000 3 2PX 0.00000 0.60273 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.60273 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.09104 6 3S 0.00000 0.00000 0.00000 1.71661 0.00000 7 3PX 0.00000 0.51623 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.51623 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 3.91708 10 4XX 0.00000 0.00000 0.00000 0.02176 0.00000 11 4YY 0.00000 0.00000 0.00000 0.02176 0.00000 12 4ZZ 0.00000 0.00000 0.00000 -0.06965 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05166 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 0.00000 0.06602 0.10314 17 2S 0.00000 0.00000 0.00000 -0.17012 -0.07286 18 2PX 0.47240 -0.36538 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.36538 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.35774 -0.05153 21 3S 0.00000 0.00000 0.00000 -0.60121 -2.66097 22 3PX 0.32989 -0.34316 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.34316 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.48755 0.97092 25 4XX 0.00000 0.00000 0.00000 0.00908 0.07171 26 4YY 0.00000 0.00000 0.00000 0.00908 0.07171 27 4ZZ 0.00000 0.00000 0.00000 -0.01579 -0.00814 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02148 -0.01262 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01262 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.06602 -0.10314 32 2S 0.00000 0.00000 0.00000 -0.17012 0.07286 33 2PX -0.47240 -0.36538 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.36538 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.35774 -0.05153 36 3S 0.00000 0.00000 0.00000 -0.60121 2.66097 37 3PX -0.32989 -0.34316 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.34316 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.48755 0.97092 40 4XX 0.00000 0.00000 0.00000 0.00908 -0.07171 41 4YY 0.00000 0.00000 0.00000 0.00908 -0.07171 42 4ZZ 0.00000 0.00000 0.00000 -0.01579 0.00814 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.02148 0.01262 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01262 0.00000 0.00000 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 0.48321 0.48321 0.53626 0.62065 0.78864 1 1 C 1S 0.00000 0.00000 0.08611 0.00000 0.04190 2 2S 0.00000 0.00000 -1.34576 0.00000 0.74653 3 2PX -0.94907 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.94907 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.16682 0.00000 6 3S 0.00000 0.00000 2.06869 0.00000 -0.04145 7 3PX 1.29323 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.29323 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.36069 0.00000 10 4XX 0.00000 0.00000 -0.11429 0.00000 -0.02146 11 4YY 0.00000 0.00000 -0.11429 0.00000 -0.02146 12 4ZZ 0.00000 0.00000 0.17241 0.00000 0.35669 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 -0.00333 0.04834 0.01057 17 2S 0.00000 0.00000 -0.04594 -0.24255 -0.41070 18 2PX -0.13001 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.13001 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.30057 0.24876 -0.40504 21 3S 0.00000 0.00000 -0.37318 0.01543 0.46906 22 3PX -0.13331 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.13331 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.32009 0.47864 0.90972 25 4XX 0.00000 0.00000 0.02093 -0.07543 -0.14150 26 4YY 0.00000 0.00000 0.02093 -0.07543 -0.14150 27 4ZZ 0.00000 0.00000 -0.18752 0.07986 -0.20789 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.05281 0.00000 0.00000 0.00000 0.00000 30 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0.00000 0.00000 0.00000 0.00010 42 4ZZ -0.01558 0.00000 0.00000 0.00000 -0.00006 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 0.00031 42 4ZZ -0.00006 0.00306 43 4XY 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00233 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00233 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.75202 3 2PX 0.51947 4 2PY 0.51947 5 2PZ 0.75866 6 3S 0.23217 7 3PX 0.25718 8 3PY 0.25718 9 3PZ -0.07965 10 4XX -0.03264 11 4YY -0.03264 12 4ZZ 0.04051 13 4XY 0.00000 14 4XZ 0.03817 15 4YZ 0.03817 16 2 O 1S 1.99269 17 2S 0.94141 18 2PX 0.97377 19 2PY 0.97377 20 2PZ 0.83669 21 3S 1.02304 22 3PX 0.60940 23 3PY 0.60940 24 3PZ 0.40704 25 4XX -0.01064 26 4YY -0.01064 27 4ZZ 0.00521 28 4XY 0.00000 29 4XZ 0.00942 30 4YZ 0.00942 31 3 O 1S 1.99269 32 2S 0.94141 33 2PX 0.97377 34 2PY 0.97377 35 2PZ 0.83669 36 3S 1.02304 37 3PX 0.60940 38 3PY 0.60940 39 3PZ 0.40704 40 4XX -0.01064 41 4YY -0.01064 42 4ZZ 0.00521 43 4XY 0.00000 44 4XZ 0.00942 45 4YZ 0.00942 Condensed to atoms (all electrons): 1 2 3 1 C 4.266665 0.496687 0.496687 2 O 0.496687 7.897745 -0.024452 3 O 0.496687 -0.024452 7.897745 Mulliken charges: 1 1 C 0.739960 2 O -0.369980 3 O -0.369980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.739960 2 O -0.369980 3 O -0.369980 Electronic spatial extent (au): = 126.7934 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= -14.8489 YY= -14.8489 ZZ= -19.1443 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4318 YY= 1.4318 ZZ= -2.8636 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= -10.9558 YYYY= -10.9558 ZZZZ= -113.7108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6519 XXZZ= -20.6076 YYZZ= -20.6076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.382603520305D+01 E-N=-5.501863481339D+02 KE= 1.862624568636D+02 Symmetry AG KE= 1.005768513840D+02 Symmetry B1G KE= 7.530350730160D-34 Symmetry B2G KE= 4.860032218302D+00 Symmetry B3G KE= 4.860032218302D+00 Symmetry AU KE= 1.445712520618D-34 Symmetry B1U KE= 6.877815876337D+01 Symmetry B2U KE= 3.593691139800D+00 Symmetry B3U KE= 3.593691139800D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -19.253829 29.028064 2 (SGG)--O -19.253822 29.035324 3 (SGG)--O -10.415226 15.890575 4 (SGG)--O -1.120482 2.660426 5 (SGU)--O -1.080652 2.808408 6 (SGG)--O -0.578067 2.702101 7 (SGU)--O -0.512817 2.552607 8 (PIU)--O -0.484497 1.796846 9 (PIU)--O -0.484497 1.796846 10 (PIG)--O -0.366777 2.430016 11 (PIG)--O -0.366777 2.430016 12 (PIU)--V -0.025979 2.387247 13 (PIU)--V -0.025979 2.387247 14 (SGG)--V 0.031570 2.540524 15 (SGU)--V 0.372373 1.437756 16 (PIU)--V 0.483214 1.859635 17 (PIU)--V 0.483214 1.859635 18 (SGG)--V 0.536261 2.560364 19 (SGU)--V 0.620653 3.626272 20 (SGG)--V 0.788638 2.280339 21 (PIG)--V 0.867396 3.437642 22 (PIG)--V 0.867396 3.437642 23 (SGU)--V 0.933781 3.739672 24 (PIU)--V 1.018730 3.327797 25 (PIU)--V 1.018730 3.327797 26 (SGG)--V 1.332532 2.362383 27 (PIG)--V 1.349057 2.642527 28 (PIG)--V 1.349057 2.642527 29 (DLTG)--V 1.428904 2.579531 30 (DLTG)--V 1.428904 2.579531 31 (DLTU)--V 1.733574 2.800851 32 (DLTU)--V 1.733574 2.800851 33 (SGU)--V 1.817384 3.160177 34 (DLTG)--V 1.955663 3.099832 35 (DLTG)--V 1.955663 3.099832 36 (PIU)--V 2.004475 3.348157 37 (PIU)--V 2.004475 3.348157 38 (SGG)--V 2.427356 4.745263 39 (PIG)--V 2.795020 4.143045 40 (PIG)--V 2.795020 4.143045 41 (SGU)--V 2.806774 5.177942 42 (SGG)--V 2.959865 5.647428 43 (SGG)--V 3.633118 9.938551 44 (SGG)--V 4.251724 10.087829 45 (SGU)--V 4.355476 12.007547 Total kinetic energy from orbitals= 1.862624568636D+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 Analyzing the SCF density Job title: CO2 optimisation Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99986 -10.33011 2 C 1 S Val( 2S) 0.77095 -0.28486 3 C 1 S Ryd( 4S) 0.00132 2.31458 4 C 1 S Ryd( 3S) 0.00002 1.89648 5 C 1 px Val( 2p) 0.74365 -0.18080 6 C 1 px Ryd( 3p) 0.00093 0.48577 7 C 1 py Val( 2p) 0.74365 -0.18080 8 C 1 py Ryd( 3p) 0.00093 0.48577 9 C 1 pz Val( 2p) 0.69780 0.05775 10 C 1 pz Ryd( 3p) 0.02553 0.54800 11 C 1 dxy Ryd( 3d) 0.00000 1.61409 12 C 1 dxz Ryd( 3d) 0.00604 2.09841 13 C 1 dyz Ryd( 3d) 0.00604 2.09841 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.61409 15 C 1 dz2 Ryd( 3d) 0.00168 2.92043 16 O 2 S Cor( 1S) 1.99982 -19.03226 17 O 2 S Val( 2S) 1.77570 -0.98741 18 O 2 S Ryd( 3S) 0.00109 1.83605 19 O 2 S Ryd( 4S) 0.00005 3.46632 20 O 2 px Val( 2p) 1.62078 -0.33354 21 O 2 px Ryd( 3p) 0.00084 0.94309 22 O 2 py Val( 2p) 1.62078 -0.33354 23 O 2 py Ryd( 3p) 0.00084 0.94309 24 O 2 pz Val( 2p) 1.47288 -0.36930 25 O 2 pz Ryd( 3p) 0.00059 1.05021 26 O 2 dxy Ryd( 3d) 0.00000 1.75203 27 O 2 dxz Ryd( 3d) 0.00308 2.00908 28 O 2 dyz Ryd( 3d) 0.00308 2.00908 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.75203 30 O 2 dz2 Ryd( 3d) 0.00127 2.80156 31 O 3 S Cor( 1S) 1.99982 -19.03226 32 O 3 S Val( 2S) 1.77570 -0.98741 33 O 3 S Ryd( 3S) 0.00109 1.83605 34 O 3 S Ryd( 4S) 0.00005 3.46632 35 O 3 px Val( 2p) 1.62078 -0.33354 36 O 3 px Ryd( 3p) 0.00084 0.94309 37 O 3 py Val( 2p) 1.62078 -0.33354 38 O 3 py Ryd( 3p) 0.00084 0.94309 39 O 3 pz Val( 2p) 1.47288 -0.36930 40 O 3 pz Ryd( 3p) 0.00059 1.05021 41 O 3 dxy Ryd( 3d) 0.00000 1.75203 42 O 3 dxz Ryd( 3d) 0.00308 2.00908 43 O 3 dyz Ryd( 3d) 0.00308 2.00908 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.75203 45 O 3 dz2 Ryd( 3d) 0.00127 2.80156 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.00161 1.99986 2.95606 0.04248 4.99839 O 2 -0.50080 1.99982 6.49014 0.01084 8.50080 O 3 -0.50080 1.99982 6.49014 0.01084 8.50080 ======================================================================= * Total * 0.00000 5.99950 15.93634 0.06416 22.00000 Natural Population -------------------------------------------------------- Core 5.99950 ( 99.9917% of 6) Valence 15.93634 ( 99.6021% of 16) Natural Minimal Basis 21.93584 ( 99.7084% of 22) Natural Rydberg Basis 0.06416 ( 0.2916% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.19)3p( 0.03)3d( 0.01) O 2 [core]2S( 1.78)2p( 4.71)3d( 0.01) O 3 [core]2S( 1.78)2p( 4.71)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 21.18139 0.81861 3 4 0 4 2 2 0.90 2(2) 1.90 21.18139 0.81861 3 4 0 4 2 2 0.90 3(1) 1.80 21.18139 0.81861 3 4 0 4 2 2 0.90 4(2) 1.80 21.18139 0.81861 3 4 0 4 2 2 0.90 5(1) 1.70 21.18139 0.81861 3 4 0 4 2 2 0.90 6(2) 1.70 21.18139 0.81861 3 4 0 4 2 2 0.90 7(1) 1.60 20.43078 1.56922 3 2 0 6 0 2 0.90 8(2) 1.60 20.43078 1.56922 3 2 0 6 0 2 0.90 9(1) 1.50 20.43078 1.56922 3 2 0 6 0 2 0.90 10(2) 1.50 20.43078 1.56922 3 2 0 6 0 2 0.90 11(1) 1.90 21.18139 0.81861 3 4 0 4 2 2 0.90 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99950 ( 99.992% of 6) Valence Lewis 15.18189 ( 94.887% of 16) ================== ============================ Total Lewis 21.18139 ( 96.279% of 22) ----------------------------------------------------- Valence non-Lewis 0.77088 ( 3.504% of 22) Rydberg non-Lewis 0.04773 ( 0.217% of 22) ================== ============================ Total non-Lewis 0.81861 ( 3.721% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99900) BD ( 1) C 1 - O 2 ( 36.22%) 0.6019* C 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%) 0.0000 -0.7064 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7034 -0.0723 0.0000 0.0000 0.0000 0.0000 -0.0310 ( 63.78%) 0.7986* O 2 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%) 0.0000 -0.5298 0.0244 0.0017 0.0000 0.0000 0.0000 0.0000 0.8472 0.0109 0.0000 0.0000 0.0000 0.0000 -0.0296 2. (1.99900) BD ( 1) C 1 - O 3 ( 36.22%) 0.6019* C 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%) 0.0000 0.7064 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7034 -0.0723 0.0000 0.0000 0.0000 0.0000 0.0310 ( 63.78%) 0.7986* O 3 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%) 0.0000 0.5298 -0.0244 -0.0017 0.0000 0.0000 0.0000 0.0000 0.8472 0.0109 0.0000 0.0000 0.0000 0.0000 0.0296 3. (1.99917) BD ( 2) C 1 - O 3 ( 22.98%) 0.4793* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0352 0.0000 0.0000 0.0000 0.0000 -0.0712 0.0000 0.0000 ( 77.02%) 0.8776* O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0032 0.0000 0.0000 0.0000 0.0000 0.0435 0.0000 0.0000 4. (1.99917) BD ( 3) C 1 - O 3 ( 22.98%) 0.4793* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0712 0.0000 0.0000 0.0000 ( 77.02%) 0.8776* O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9990 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0435 0.0000 0.0000 0.0000 5. (1.99986) CR ( 1) C 1 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. (1.99982) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 7. (1.99982) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 8. (1.96892) LP ( 1) O 2 s( 71.92%)p 0.39( 28.08%)d 0.00( 0.00%) -0.0005 0.8480 0.0102 0.0005 0.0000 0.0000 0.0000 0.0000 0.5298 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0068 9. (1.62386) LP ( 2) O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0435 0.0000 0.0000 0.0000 10. (1.62386) LP ( 3) O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0435 0.0000 0.0000 11. (1.96892) LP ( 1) O 3 s( 71.92%)p 0.39( 28.08%)d 0.00( 0.00%) -0.0005 0.8480 0.0102 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5298 0.0059 0.0000 0.0000 0.0000 0.0000 -0.0068 12. (0.02188) 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 -0.1022 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00979) RY*( 2) C 1 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 0.0000 0.0000 0.0000 0.0000 0.0712 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 0.0000 0.0000 0.0000 14. (0.00979) RY*( 3) C 1 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0712 -0.0025 0.0000 0.0000 0.0000 0.0000 0.9975 0.0000 0.0000 15. (0.00170) RY*( 4) C 1 s( 78.84%)p 0.00( 0.00%)d 0.27( 21.16%) 0.0000 0.0247 0.8875 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4600 16. (0.00003) RY*( 5) C 1 s( 75.96%)p 0.00( 0.00%)d 0.32( 24.04%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 45.39%)p 0.00( 0.00%)d 1.20( 54.61%) 22. (0.00083) RY*( 1) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 23. (0.00083) RY*( 2) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 24. (0.00046) RY*( 3) O 2 s( 19.62%)p 3.74( 73.43%)d 0.35( 6.95%) 0.0000 0.0083 0.4102 -0.1669 0.0000 0.0000 0.0000 0.0000 -0.0081 0.8569 0.0000 0.0000 0.0000 0.0000 0.2637 25. (0.00007) RY*( 4) O 2 s( 48.44%)p 0.01( 0.61%)d 1.05( 50.95%) 26. (0.00003) RY*( 5) O 2 s( 39.34%)p 0.47( 18.66%)d 1.07( 42.00%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 92.56%)p 0.08( 7.44%)d 0.00( 0.01%) 32. (0.00088) RY*( 1) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -0.0032 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 33. (0.00088) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 1.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 34. (0.00046) RY*( 3) O 3 s( 19.62%)p 3.74( 73.43%)d 0.35( 6.95%) 0.0000 0.0083 0.4102 -0.1669 0.0000 0.0000 0.0000 0.0000 0.0081 -0.8569 0.0000 0.0000 0.0000 0.0000 0.2637 35. (0.00007) RY*( 4) O 3 s( 48.44%)p 0.01( 0.61%)d 1.05( 50.95%) 36. (0.00003) RY*( 5) O 3 s( 39.34%)p 0.47( 18.66%)d 1.07( 42.00%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 92.56%)p 0.08( 7.44%)d 0.00( 0.01%) 42. (0.01997) BD*( 1) C 1 - O 2 ( 63.78%) 0.7986* C 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%) 0.0000 -0.7064 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7034 -0.0723 0.0000 0.0000 0.0000 0.0000 -0.0310 ( 36.22%) -0.6019* O 2 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%) 0.0000 -0.5298 0.0244 0.0017 0.0000 0.0000 0.0000 0.0000 0.8472 0.0109 0.0000 0.0000 0.0000 0.0000 -0.0296 43. (0.01997) BD*( 1) C 1 - O 3 ( 63.78%) 0.7986* C 1 s( 49.90%)p 1.00( 50.00%)d 0.00( 0.10%) 0.0000 0.7064 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7034 -0.0723 0.0000 0.0000 0.0000 0.0000 0.0310 ( 36.22%) -0.6019* O 3 s( 28.13%)p 2.55( 71.78%)d 0.00( 0.09%) 0.0000 0.5298 -0.0244 -0.0017 0.0000 0.0000 0.0000 0.0000 0.8472 0.0109 0.0000 0.0000 0.0000 0.0000 0.0296 44. (0.36547) BD*( 2) C 1 - O 3 ( 77.02%) 0.8776* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0352 0.0000 0.0000 0.0000 0.0000 -0.0712 0.0000 0.0000 ( 22.98%) -0.4793* O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0032 0.0000 0.0000 0.0000 0.0000 0.0435 0.0000 0.0000 45. (0.36547) BD*( 3) C 1 - O 3 ( 77.02%) 0.8776* C 1 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0712 0.0000 0.0000 0.0000 ( 22.98%) -0.4793* O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9990 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0435 0.0000 0.0000 0.0000 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 ======================================================================================== 3. BD ( 2) C 1 - O 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 4. BD ( 3) C 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) O 2 -- -- 90.0 90.0 -- -- -- -- 11. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 44. BD*( 2) C 1 - O 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 45. BD*( 3) C 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 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 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 1.02 1.58 0.036 2. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 1.02 1.58 0.036 3. BD ( 2) C 1 - O 3 / 23. RY*( 2) O 2 0.72 1.38 0.028 3. BD ( 2) C 1 - O 3 / 44. BD*( 2) C 1 - O 3 1.55 0.37 0.024 4. BD ( 3) C 1 - O 3 / 22. RY*( 1) O 2 0.72 1.38 0.028 4. BD ( 3) C 1 - O 3 / 45. BD*( 3) C 1 - O 3 1.55 0.37 0.024 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.39 19.57 0.263 6. CR ( 1) O 2 / 43. BD*( 1) C 1 - O 3 3.15 19.47 0.222 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.39 19.57 0.263 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.15 19.47 0.222 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.66 1.37 0.108 8. LP ( 1) O 2 / 15. RY*( 4) C 1 0.96 3.66 0.053 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 3.13 0.043 8. LP ( 1) O 2 / 34. RY*( 3) O 3 0.59 2.77 0.036 8. LP ( 1) O 2 / 42. BD*( 1) C 1 - O 2 0.59 1.27 0.024 8. LP ( 1) O 2 / 43. BD*( 1) C 1 - O 3 14.59 1.27 0.122 9. LP ( 2) O 2 / 13. RY*( 2) C 1 4.93 2.42 0.108 9. LP ( 2) O 2 / 19. RY*( 8) C 1 0.88 0.82 0.027 9. LP ( 2) O 2 / 28. RY*( 7) O 2 1.00 2.34 0.048 9. LP ( 2) O 2 / 45. BD*( 3) C 1 - O 3 102.10 0.27 0.147 10. LP ( 3) O 2 / 14. RY*( 3) C 1 4.93 2.42 0.108 10. LP ( 3) O 2 / 18. RY*( 7) C 1 0.88 0.82 0.027 10. LP ( 3) O 2 / 29. RY*( 8) O 2 1.00 2.34 0.048 10. LP ( 3) O 2 / 44. BD*( 2) C 1 - O 3 102.10 0.27 0.147 11. LP ( 1) O 3 / 12. RY*( 1) C 1 10.66 1.37 0.108 11. LP ( 1) O 3 / 15. RY*( 4) C 1 0.96 3.66 0.053 11. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 3.13 0.043 11. LP ( 1) O 3 / 24. RY*( 3) O 2 0.59 2.77 0.036 11. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 14.59 1.27 0.122 11. LP ( 1) O 3 / 43. BD*( 1) C 1 - O 3 0.59 1.27 0.024 44. BD*( 2) C 1 - O 3 / 14. RY*( 3) C 1 3.67 2.16 0.183 44. BD*( 2) C 1 - O 3 / 18. RY*( 7) C 1 1.36 0.56 0.057 44. BD*( 2) C 1 - O 3 / 33. RY*( 2) O 3 0.88 1.01 0.062 44. BD*( 2) C 1 - O 3 / 39. RY*( 8) O 3 1.04 2.08 0.097 45. BD*( 3) C 1 - O 3 / 13. RY*( 2) C 1 3.67 2.16 0.183 45. BD*( 3) C 1 - O 3 / 19. RY*( 8) C 1 1.36 0.56 0.057 45. BD*( 3) C 1 - O 3 / 32. RY*( 1) O 3 0.88 1.01 0.062 45. BD*( 3) C 1 - O 3 / 38. RY*( 7) O 3 1.04 2.08 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99900 -1.04616 12(g) 2. BD ( 1) C 1 - O 3 1.99900 -1.04616 12(g) 3. BD ( 2) C 1 - O 3 1.99917 -0.43845 44(g),23(v) 4. BD ( 3) C 1 - O 3 1.99917 -0.43845 45(g),22(v) 5. CR ( 1) C 1 1.99986 -10.33016 6. CR ( 1) O 2 1.99982 -19.03377 12(v),43(v) 7. CR ( 1) O 3 1.99982 -19.03377 12(v),42(v) 8. LP ( 1) O 2 1.96892 -0.83697 43(v),12(v),15(v),16(v) 34(r),42(g) 9. LP ( 2) O 2 1.62386 -0.33391 45(v),13(v),28(g),19(v) 10. LP ( 3) O 2 1.62386 -0.33391 44(v),14(v),29(g),18(v) 11. LP ( 1) O 3 1.96892 -0.83697 42(v),12(v),15(v),16(v) 24(r),43(g) 12. RY*( 1) C 1 0.02188 0.53648 13. RY*( 2) C 1 0.00979 2.08681 14. RY*( 3) C 1 0.00979 2.08681 15. RY*( 4) C 1 0.00170 2.82233 16. RY*( 5) C 1 0.00003 2.29567 17. RY*( 6) C 1 0.00000 1.61409 18. RY*( 7) C 1 0.00000 0.49020 19. RY*( 8) C 1 0.00000 0.49020 20. RY*( 9) C 1 0.00000 1.61409 21. RY*( 10) C 1 0.00000 1.99624 22. RY*( 1) O 2 0.00083 0.94310 23. RY*( 2) O 2 0.00083 0.94310 24. RY*( 3) O 2 0.00046 1.93596 25. RY*( 4) O 2 0.00007 2.50096 26. RY*( 5) O 2 0.00003 2.62742 27. RY*( 6) O 2 0.00000 1.75203 28. RY*( 7) O 2 0.00000 2.00944 29. RY*( 8) O 2 0.00000 2.00944 30. RY*( 9) O 2 0.00000 1.75203 31. RY*( 10) O 2 0.00000 2.08539 32. RY*( 1) O 3 0.00088 0.94284 33. RY*( 2) O 3 0.00088 0.94284 34. RY*( 3) O 3 0.00046 1.93596 35. RY*( 4) O 3 0.00007 2.50096 36. RY*( 5) O 3 0.00003 2.62742 37. RY*( 6) O 3 0.00000 1.75203 38. RY*( 7) O 3 0.00000 2.00944 39. RY*( 8) O 3 0.00000 2.00944 40. RY*( 9) O 3 0.00000 1.75203 41. RY*( 10) O 3 0.00000 2.08539 42. BD*( 1) C 1 - O 2 0.01997 0.43320 43. BD*( 1) C 1 - O 3 0.01997 0.43320 44. BD*( 2) C 1 - O 3 0.36547 -0.06884 14(g),18(g),39(g),33(g) 45. BD*( 3) C 1 - O 3 0.36547 -0.06884 13(g),19(g),38(g),32(g) ------------------------------- Total Lewis 21.18139 ( 96.2791%) Valence non-Lewis 0.77088 ( 3.5040%) Rydberg non-Lewis 0.04773 ( 0.2169%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.141145873 3 8 0.000000000 0.000000000 -0.141145873 ------------------------------------------------------------------- Cartesian Forces: Max 0.141145873 RMS 0.066536803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141145873 RMS 0.099805204 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.80209 R2 0.00000 0.80209 A1 0.00000 0.00000 0.03565 A2 0.00000 0.00000 0.00000 0.03565 ITU= 0 Eigenvalues --- 0.03565 0.03565 0.80209 0.80209 RFO step: Lambda=-4.69298975D-02 EMin= 3.56487685D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11755374 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.20D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.14115 0.00000 -0.16625 -0.16625 2.21179 R2 2.37803 -0.14115 0.00000 -0.16625 -0.16625 2.21179 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.141146 0.000450 NO RMS Force 0.099805 0.000300 NO Maximum Displacement 0.166246 0.001800 NO RMS Displacement 0.117554 0.001200 NO Predicted change in Energy=-2.476199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 -1.170426 3 8 0 0.000000 0.000000 1.170426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.170426 0.000000 3 O 1.170426 2.340853 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 1.170426 3 8 0 0.000000 0.000000 -1.170426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5323307 11.5323307 Standard basis: 6-31G(d,p) (6D, 7F) 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 57.8718021996 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 4.48D-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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\aas1218\1styearlab\Anjli CO2 OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.580932936 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.002716552 3 8 0.000000000 0.000000000 -0.002716552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716552 RMS 0.001280595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002716552 RMS 0.001920892 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.64D-02 DEPred=-2.48D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0532D-01 Trust test= 1.07D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.81738 R2 0.01529 0.81738 A1 0.00000 0.00000 0.03565 A2 0.00000 0.00000 0.00000 0.03565 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.03565 0.80209 0.83268 RFO step: Lambda= 0.00000000D+00 EMin= 3.56487685D-02 Quartic linear search produced a step of 0.01453. Iteration 1 RMS(Cart)= 0.00170851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.94D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21179 -0.00272 -0.00242 0.00000 -0.00242 2.20937 R2 2.21179 -0.00272 -0.00242 0.00000 -0.00242 2.20937 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002717 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.002416 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-8.266280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 -1.169148 3 8 0 0.000000 0.000000 1.169148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169148 0.000000 3 O 1.169148 2.338296 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 1.169148 3 8 0 0.000000 0.000000 -1.169148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5575683 11.5575683 Standard basis: 6-31G(d,p) (6D, 7F) 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 57.9350917132 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\aas1218\1styearlab\Anjli CO2 OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -188.580939450 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000024505 3 8 0.000000000 0.000000000 0.000024505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024505 RMS 0.000011552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024505 RMS 0.000017327 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.51D-06 DEPred=-8.27D-06 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-03 DXNew= 8.4853D-01 1.0251D-02 Trust test= 7.88D-01 RLast= 3.42D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.96827 R2 0.16618 0.96827 A1 0.00000 0.00000 0.03565 A2 0.00000 0.00000 0.00000 0.03565 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.03565 0.80209 1.13445 RFO step: Lambda= 0.00000000D+00 EMin= 3.56487685D-02 Quartic linear search produced a step of -0.00890. Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.93D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20937 0.00002 0.00002 0.00000 0.00002 2.20939 R2 2.20937 0.00002 0.00002 0.00000 0.00002 2.20939 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-5.293033D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1691 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1691 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 -1.169148 3 8 0 0.000000 0.000000 1.169148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169148 0.000000 3 O 1.169148 2.338296 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 1.169148 3 8 0 0.000000 0.000000 -1.169148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5575683 11.5575683 ********************************************************************** 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 -1.11964 Alpha occ. eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02992 0.02992 0.08434 0.36575 0.47260 Alpha virt. eigenvalues -- 0.47260 0.58436 0.73526 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03776 1.04166 1.04166 1.37743 Alpha virt. eigenvalues -- 1.39388 1.39388 1.40641 1.40641 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83353 2.02762 2.02762 2.12107 Alpha virt. eigenvalues -- 2.12107 2.72078 2.91524 2.95403 2.95403 Alpha virt. eigenvalues -- 3.04934 3.74172 4.38896 4.45002 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 -1.11964 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 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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 0.07533 7 3PX 0.00000 0.05016 8 3PY 0.00000 0.00000 0.05016 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 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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 0.13297 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 0.13297 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 0.56027 4 2PY 0.56027 5 2PZ 0.81167 6 3S 0.12849 7 3PX 0.23113 8 3PY 0.23113 9 3PZ -0.03346 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 0.40702 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 0.40702 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 4.105503 0.587513 0.587513 2 O 0.587513 7.793866 -0.021644 3 O 0.587513 -0.021644 7.793866 Mulliken charges: 1 1 C 0.719470 2 O -0.359735 3 O -0.359735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.719470 2 O -0.359735 3 O -0.359735 Electronic spatial extent (au): = 113.6509 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= -14.4508 YY= -14.4508 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= -2.9757 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= -10.3563 YYYY= -10.3563 ZZZZ= -100.4926 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0709 YYZZ= -18.0709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793509171320D+01 E-N=-5.588922796246D+02 KE= 1.869162268377D+02 Symmetry AG KE= 1.008894748144D+02 Symmetry B1G KE= 1.112083615252D-33 Symmetry B2G KE= 4.896533125530D+00 Symmetry B3G KE= 4.896533125530D+00 Symmetry AU KE= 1.943222809634D-34 Symmetry B1U KE= 6.901038814580D+01 Symmetry B2U KE= 3.611648813232D+00 Symmetry B3U KE= 3.611648813232D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.236589 29.029977 2 (SGU)--O -19.236582 29.022743 3 (SGG)--O -10.385293 15.880551 4 (SGG)--O -1.160986 2.769222 5 (SGU)--O -1.119644 2.869136 6 (SGG)--O -0.562333 2.764987 7 (SGU)--O -0.516550 2.613315 8 (PIU)--O -0.512772 1.805824 9 (PIU)--O -0.512772 1.805824 10 (PIG)--O -0.369969 2.448267 11 (PIG)--O -0.369969 2.448267 12 (PIU)--V 0.029924 2.456129 13 (PIU)--V 0.029924 2.456129 14 (SGG)--V 0.084341 2.148962 15 (SGU)--V 0.365752 1.362807 16 (PIU)--V 0.472605 1.795160 17 (PIU)--V 0.472605 1.795160 18 (SGG)--V 0.584357 3.149705 19 (SGU)--V 0.735259 2.772835 20 (SGG)--V 0.781542 2.084560 21 (PIG)--V 0.874195 3.317706 22 (PIG)--V 0.874195 3.317706 23 (SGU)--V 1.037762 4.935243 24 (PIU)--V 1.041662 3.356114 25 (PIU)--V 1.041662 3.356114 26 (SGG)--V 1.377433 2.382978 27 (DLTG)--V 1.393876 2.547129 28 (DLTG)--V 1.393876 2.547129 29 (PIG)--V 1.406412 2.843010 30 (PIG)--V 1.406412 2.843010 31 (DLTU)--V 1.726276 2.802535 32 (DLTU)--V 1.726276 2.802535 33 (SGU)--V 1.833533 3.297941 34 (DLTG)--V 2.027622 3.181293 35 (DLTG)--V 2.027622 3.181293 36 (PIU)--V 2.121073 3.544799 37 (PIU)--V 2.121073 3.544799 38 (SGG)--V 2.720783 5.052834 39 (SGU)--V 2.915239 5.333506 40 (PIG)--V 2.954025 4.366329 41 (PIG)--V 2.954025 4.366329 42 (SGG)--V 3.049336 6.409240 43 (SGG)--V 3.741717 10.026277 44 (SGG)--V 4.388964 10.733919 45 (SGU)--V 4.450017 12.284563 Total kinetic energy from orbitals= 1.869162268377D+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 Analyzing the SCF density Job title: CO2 optimisation Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99981 -10.27232 2 C 1 S Val( 2S) 0.67912 -0.15662 3 C 1 S Ryd( 4S) 0.00115 2.82314 4 C 1 S Ryd( 3S) 0.00003 1.43778 5 C 1 px Val( 2p) 0.76491 -0.15355 6 C 1 px Ryd( 3p) 0.00062 0.47311 7 C 1 py Val( 2p) 0.76491 -0.15355 8 C 1 py Ryd( 3p) 0.00062 0.47311 9 C 1 pz Val( 2p) 0.73450 0.14640 10 C 1 pz Ryd( 3p) 0.02564 0.51057 11 C 1 dxy Ryd( 3d) 0.00000 1.70045 12 C 1 dxz Ryd( 3d) 0.00325 2.71405 13 C 1 dyz Ryd( 3d) 0.00325 2.71405 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70045 15 C 1 dz2 Ryd( 3d) 0.00064 3.54864 16 O 2 S Cor( 1S) 1.99980 -18.97997 17 O 2 S Val( 2S) 1.72943 -0.96300 18 O 2 S Ryd( 3S) 0.00136 1.86553 19 O 2 S Ryd( 4S) 0.00005 3.70293 20 O 2 px Val( 2p) 1.60813 -0.32722 21 O 2 px Ryd( 3p) 0.00107 0.97111 22 O 2 py Val( 2p) 1.60813 -0.32722 23 O 2 py Ryd( 3p) 0.00107 0.97111 24 O 2 pz Val( 2p) 1.54106 -0.37184 25 O 2 pz Ryd( 3p) 0.00126 1.11568 26 O 2 dxy Ryd( 3d) 0.00000 1.72366 27 O 2 dxz Ryd( 3d) 0.00640 1.84789 28 O 2 dyz Ryd( 3d) 0.00640 1.84789 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72366 30 O 2 dz2 Ryd( 3d) 0.00659 2.53591 31 O 3 S Cor( 1S) 1.99980 -18.97997 32 O 3 S Val( 2S) 1.72943 -0.96300 33 O 3 S Ryd( 3S) 0.00136 1.86553 34 O 3 S Ryd( 4S) 0.00005 3.70293 35 O 3 px Val( 2p) 1.60813 -0.32722 36 O 3 px Ryd( 3p) 0.00107 0.97111 37 O 3 py Val( 2p) 1.60813 -0.32722 38 O 3 py Ryd( 3p) 0.00107 0.97111 39 O 3 pz Val( 2p) 1.54106 -0.37184 40 O 3 pz Ryd( 3p) 0.00126 1.11568 41 O 3 dxy Ryd( 3d) 0.00000 1.72366 42 O 3 dxz Ryd( 3d) 0.00640 1.84789 43 O 3 dyz Ryd( 3d) 0.00640 1.84789 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72366 45 O 3 dz2 Ryd( 3d) 0.00659 2.53591 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.02153 1.99981 2.94344 0.03521 4.97847 O 2 -0.51077 1.99980 6.48677 0.02420 8.51077 O 3 -0.51077 1.99980 6.48677 0.02420 8.51077 ======================================================================= * Total * 0.00000 5.99941 15.91698 0.08362 22.00000 Natural Population -------------------------------------------------------- Core 5.99941 ( 99.9901% of 6) Valence 15.91698 ( 99.4811% of 16) Natural Minimal Basis 21.91638 ( 99.6199% of 22) Natural Rydberg Basis 0.08362 ( 0.3801% 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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89 2(2) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89 3(1) 1.80 21.16695 0.83305 3 4 0 4 2 2 0.89 4(2) 1.80 21.16695 0.83305 3 4 0 4 2 2 0.89 5(1) 1.70 21.16695 0.83305 3 4 0 4 2 2 0.89 6(2) 1.70 21.16695 0.83305 3 4 0 4 2 2 0.89 7(1) 1.60 20.39816 1.60184 3 2 0 6 0 2 0.89 8(2) 1.60 20.39816 1.60184 3 2 0 6 0 2 0.89 9(1) 1.50 20.39816 1.60184 3 2 0 6 0 2 0.89 10(2) 1.50 20.39816 1.60184 3 2 0 6 0 2 0.89 11(1) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99940 ( 99.990% of 6) Valence Lewis 15.16755 ( 94.797% of 16) ================== ============================ Total Lewis 21.16695 ( 96.213% of 22) ----------------------------------------------------- Valence non-Lewis 0.79052 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83305 ( 3.787% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99862) BD ( 1) C 1 - O 2 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 2. (1.99891) BD ( 2) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 3. (1.99891) BD ( 3) C 1 - O 2 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 76.27%) 0.8733* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 4. (1.99862) BD ( 1) C 1 - O 3 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 5. (1.99981) CR ( 1) C 1 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. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97174) LP ( 1) O 2 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 0.6018 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 9. (1.97174) LP ( 1) O 3 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 -0.6018 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 10. (1.61451) LP ( 2) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 0.0000 11. (1.61451) LP ( 3) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 12. (0.02328) 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 -0.0821 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00525) RY*( 2) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 -0.0511 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 0.0000 14. (0.00525) RY*( 3) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0511 0.0015 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 15. (0.00154) RY*( 4) C 1 s( 75.84%)p 0.00( 0.00%)d 0.32( 24.16%) 0.0000 -0.0156 0.8707 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4915 16. (0.00004) RY*( 5) C 1 s( 72.01%)p 0.00( 0.00%)d 0.39( 27.99%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 52.20%)p 0.00( 0.00%)d 0.92( 47.80%) 22. (0.00121) RY*( 1) O 2 s( 41.19%)p 1.38( 57.03%)d 0.04( 1.79%) 0.0000 0.0124 0.6351 -0.0913 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.7550 0.0000 0.0000 0.0000 0.0000 0.1337 23. (0.00116) RY*( 2) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 24. (0.00116) RY*( 3) O 2 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0000 0.0000 0.0000 25. (0.00009) RY*( 4) O 2 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%) 26. (0.00003) RY*( 5) O 2 s( 93.35%)p 0.07( 6.21%)d 0.00( 0.44%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 58.42%)p 0.47( 27.48%)d 0.24( 14.10%) 32. (0.00121) RY*( 1) O 3 s( 41.19%)p 1.38( 57.03%)d 0.04( 1.79%) 0.0000 0.0124 0.6351 -0.0913 0.0000 0.0000 0.0000 0.0000 0.0139 0.7550 0.0000 0.0000 0.0000 0.0000 0.1337 33. (0.00109) RY*( 2) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 34. (0.00109) RY*( 3) O 3 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.1855 0.0000 0.0000 0.0000 35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%) 36. (0.00003) RY*( 5) O 3 s( 93.35%)p 0.07( 6.21%)d 0.00( 0.44%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 58.42%)p 0.47( 27.48%)d 0.24( 14.10%) 42. (0.01618) BD*( 1) C 1 - O 2 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 43. (0.37908) BD*( 2) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 0.0000 44. (0.37908) BD*( 3) C 1 - O 2 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0512 0.0000 0.0000 ( 23.73%) -0.4872* O 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0616 0.0000 0.0000 45. (0.01618) BD*( 1) C 1 - O 3 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 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 ======================================================================================== 2. BD ( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 43. BD*( 2) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 44. BD*( 3) C 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 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 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.95 1.67 0.036 1. BD ( 1) C 1 - O 2 / 32. RY*( 1) O 3 1.70 3.23 0.066 1. BD ( 1) C 1 - O 2 / 45. BD*( 1) C 1 - O 3 2.86 1.82 0.065 2. BD ( 2) C 1 - O 2 / 34. RY*( 3) O 3 1.03 1.50 0.035 2. BD ( 2) C 1 - O 2 / 43. BD*( 2) C 1 - O 2 2.00 0.44 0.029 3. BD ( 3) C 1 - O 2 / 33. RY*( 2) O 3 1.03 1.50 0.035 3. BD ( 3) C 1 - O 2 / 44. BD*( 3) C 1 - O 2 2.00 0.44 0.029 4. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.95 1.67 0.036 4. BD ( 1) C 1 - O 3 / 22. RY*( 1) O 2 1.70 3.23 0.066 4. BD ( 1) C 1 - O 3 / 42. BD*( 1) C 1 - O 2 2.86 1.82 0.065 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.79 19.48 0.274 6. CR ( 1) O 2 / 45. BD*( 1) C 1 - O 3 3.99 19.62 0.251 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.79 19.48 0.274 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.99 19.62 0.251 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.67 1.28 0.105 8. LP ( 1) O 2 / 15. RY*( 4) C 1 1.31 4.21 0.067 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 2.95 0.041 8. LP ( 1) O 2 / 32. RY*( 1) O 3 0.89 2.85 0.045 8. LP ( 1) O 2 / 45. BD*( 1) C 1 - O 3 15.41 1.43 0.133 9. LP ( 1) O 3 / 12. RY*( 1) C 1 10.67 1.28 0.105 9. LP ( 1) O 3 / 15. RY*( 4) C 1 1.31 4.21 0.067 9. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 2.95 0.041 9. LP ( 1) O 3 / 22. RY*( 1) O 2 0.89 2.85 0.045 9. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 15.41 1.43 0.133 10. LP ( 2) O 3 / 13. RY*( 2) C 1 3.22 3.04 0.098 10. LP ( 2) O 3 / 19. RY*( 8) C 1 1.72 0.81 0.037 10. LP ( 2) O 3 / 28. RY*( 7) O 2 0.64 2.11 0.037 10. LP ( 2) O 3 / 38. RY*( 7) O 3 1.51 2.11 0.056 10. LP ( 2) O 3 / 43. BD*( 2) C 1 - O 2 137.71 0.31 0.184 11. LP ( 3) O 3 / 14. RY*( 3) C 1 3.22 3.04 0.098 11. LP ( 3) O 3 / 18. RY*( 7) C 1 1.72 0.81 0.037 11. LP ( 3) O 3 / 29. RY*( 8) O 2 0.64 2.11 0.037 11. LP ( 3) O 3 / 39. RY*( 8) O 3 1.51 2.11 0.056 11. LP ( 3) O 3 / 44. BD*( 3) C 1 - O 2 137.71 0.31 0.184 43. BD*( 2) C 1 - O 2 / 13. RY*( 2) C 1 2.44 2.73 0.166 43. BD*( 2) C 1 - O 2 / 19. RY*( 8) C 1 2.82 0.50 0.077 43. BD*( 2) C 1 - O 2 / 24. RY*( 3) O 2 0.75 1.06 0.058 43. BD*( 2) C 1 - O 2 / 28. RY*( 7) O 2 1.52 1.80 0.107 43. BD*( 2) C 1 - O 2 / 38. RY*( 7) O 3 0.52 1.80 0.063 44. BD*( 3) C 1 - O 2 / 14. RY*( 3) C 1 2.44 2.73 0.166 44. BD*( 3) C 1 - O 2 / 18. RY*( 7) C 1 2.82 0.50 0.077 44. BD*( 3) C 1 - O 2 / 23. RY*( 2) O 2 0.75 1.06 0.058 44. BD*( 3) C 1 - O 2 / 29. RY*( 8) O 2 1.52 1.80 0.107 44. BD*( 3) C 1 - O 2 / 39. RY*( 8) O 3 0.52 1.80 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99862 -1.17478 45(g),32(v),12(g) 2. BD ( 2) C 1 - O 2 1.99891 -0.45742 43(g),34(v) 3. BD ( 3) C 1 - O 2 1.99891 -0.45742 44(g),33(v) 4. BD ( 1) C 1 - O 3 1.99862 -1.17478 42(g),22(v),12(g) 5. CR ( 1) C 1 1.99981 -10.27243 6. CR ( 1) O 2 1.99980 -18.98155 12(v),45(v) 7. CR ( 1) O 3 1.99980 -18.98155 12(v),42(v) 8. LP ( 1) O 2 1.97174 -0.78804 45(v),12(v),15(v),32(r) 16(v) 9. LP ( 1) O 3 1.97174 -0.78804 42(v),12(v),15(v),22(r) 16(v) 10. LP ( 2) O 3 1.61451 -0.32948 43(v),13(v),19(v),38(g) 28(r) 11. LP ( 3) O 3 1.61451 -0.32948 44(v),14(v),18(v),39(g) 29(r) 12. RY*( 1) C 1 0.02328 0.49479 13. RY*( 2) C 1 0.00525 2.70653 14. RY*( 3) C 1 0.00525 2.70653 15. RY*( 4) C 1 0.00154 3.42258 16. RY*( 5) C 1 0.00004 2.16117 17. RY*( 6) C 1 0.00000 1.70045 18. RY*( 7) C 1 0.00000 0.47748 19. RY*( 8) C 1 0.00000 0.47748 20. RY*( 9) C 1 0.00000 1.70045 21. RY*( 10) C 1 0.00000 2.21262 22. RY*( 1) O 2 0.00121 2.05972 23. RY*( 2) O 2 0.00116 1.04138 24. RY*( 3) O 2 0.00116 1.04138 25. RY*( 4) O 2 0.00009 2.33966 26. RY*( 5) O 2 0.00003 3.29632 27. RY*( 6) O 2 0.00000 1.72366 28. RY*( 7) O 2 0.00000 1.77963 29. RY*( 8) O 2 0.00000 1.77963 30. RY*( 9) O 2 0.00000 1.72366 31. RY*( 10) O 2 0.00000 1.52063 32. RY*( 1) O 3 0.00121 2.05972 33. RY*( 2) O 3 0.00109 1.04163 34. RY*( 3) O 3 0.00109 1.04163 35. RY*( 4) O 3 0.00009 2.33966 36. RY*( 5) O 3 0.00003 3.29632 37. RY*( 6) O 3 0.00000 1.72366 38. RY*( 7) O 3 0.00000 1.77963 39. RY*( 8) O 3 0.00000 1.77963 40. RY*( 9) O 3 0.00000 1.72366 41. RY*( 10) O 3 0.00000 1.52063 42. BD*( 1) C 1 - O 2 0.01618 0.64270 43. BD*( 2) C 1 - O 2 0.37908 -0.02221 19(g),13(g),28(g),24(g) 38(v) 44. BD*( 3) C 1 - O 2 0.37908 -0.02221 18(g),14(g),29(g),23(g) 39(v) 45. BD*( 1) C 1 - O 3 0.01618 0.64270 ------------------------------- Total Lewis 21.16695 ( 96.2134%) Valence non-Lewis 0.79052 ( 3.5933%) Rydberg non-Lewis 0.04253 ( 0.1933%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-006|FOpt|RB3LYP|6-31G(d,p)|C1O2|AAS1218 |07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||CO2 optimisation||0,1|C,0.,0.,0.|O,0., 0.,-1.16914776|O,0.,0.,1.16914776||Version=EM64W-G09RevD.01|State=1-SG G|HF=-188.5809395|RMSD=8.312e-009|RMSF=1.155e-005|Dipole=0.,0.,0.|Quad rupole=1.1061855,1.1061855,-2.212371,0.,0.,0.|PG=D*H [O(C1),C*(O1.O1)] ||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 15:44:19 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\aas1218\1styearlab\Anjli CO2 OPT.chk" ---------------- CO2 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. O,0,0.,0.,-1.16914776 O,0,0.,0.,1.16914776 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1691 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1691 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 -1.169148 3 8 0 0.000000 0.000000 1.169148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169148 0.000000 3 O 1.169148 2.338296 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 1.169148 3 8 0 0.000000 0.000000 -1.169148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5575683 11.5575683 Standard basis: 6-31G(d,p) (6D, 7F) 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 57.9350917132 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\aas1218\1styearlab\Anjli CO2 OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -188.580939450 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1407035. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.16D-15 1.11D-08 XBig12= 2.64D+01 3.45D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.16D-15 1.11D-08 XBig12= 9.63D+00 1.31D+00. 9 vectors produced by pass 2 Test12= 4.16D-15 1.11D-08 XBig12= 3.76D-02 6.59D-02. 9 vectors produced by pass 3 Test12= 4.16D-15 1.11D-08 XBig12= 1.47D-04 5.31D-03. 9 vectors produced by pass 4 Test12= 4.16D-15 1.11D-08 XBig12= 4.55D-07 2.49D-04. 7 vectors produced by pass 5 Test12= 4.16D-15 1.11D-08 XBig12= 5.01D-09 3.71D-05. 2 vectors produced by pass 6 Test12= 4.16D-15 1.11D-08 XBig12= 2.51D-11 1.65D-06. 1 vectors produced by pass 7 Test12= 4.16D-15 1.11D-08 XBig12= 1.73D-14 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.37D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 12.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -1.11964 Alpha occ. eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02992 0.02992 0.08434 0.36575 0.47260 Alpha virt. eigenvalues -- 0.47260 0.58436 0.73526 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03776 1.04166 1.04166 1.37743 Alpha virt. eigenvalues -- 1.39388 1.39388 1.40641 1.40641 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83353 2.02762 2.02762 2.12107 Alpha virt. eigenvalues -- 2.12107 2.72078 2.91524 2.95403 2.95403 Alpha virt. eigenvalues -- 3.04934 3.74172 4.38896 4.45002 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 -1.11964 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 0.33640 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 -0.01924 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 0.26982 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 -0.26982 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 0.00000 0.40159 0.00000 4 2PY 0.00000 0.00000 0.40159 0.00000 0.00000 5 2PZ 0.00000 -0.35122 0.00000 0.00000 0.00000 6 3S -0.18994 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.15836 0.00000 8 3PY 0.00000 0.00000 0.15836 0.00000 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 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.05771 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 0.00000 0.35185 0.00000 19 2PY 0.00000 0.00000 0.35185 0.00000 0.47252 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 0.00000 0.19266 0.00000 23 3PY 0.00000 0.00000 0.19266 0.00000 0.32790 24 3PZ 0.17281 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 0.00000 -0.02883 0.00000 30 4YZ 0.00000 0.00000 -0.02883 0.00000 -0.02235 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 0.00000 0.35185 0.00000 34 2PY 0.00000 0.00000 0.35185 0.00000 -0.47252 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 0.00000 0.19266 0.00000 38 3PY 0.00000 0.00000 0.19266 0.00000 -0.32790 39 3PZ -0.17281 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 0.00000 0.02883 0.00000 45 4YZ 0.00000 0.00000 0.02883 0.00000 -0.02235 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.36997 0.02992 0.02992 0.08434 0.36575 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 0.00000 0.60012 0.00000 0.00000 4 2PY 0.00000 0.60012 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.06573 6 3S 0.00000 0.00000 0.00000 2.23071 0.00000 7 3PX 0.00000 0.00000 0.59539 0.00000 0.00000 8 3PY 0.00000 0.59539 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 4.14241 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 -0.04075 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.05771 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 0.00000 0.07599 0.10254 17 2S 0.00000 0.00000 0.00000 -0.17467 -0.02539 18 2PX 0.47252 0.00000 -0.37641 0.00000 0.00000 19 2PY 0.00000 -0.37641 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.29820 -0.09506 21 3S 0.00000 0.00000 0.00000 -0.86811 -3.00090 22 3PX 0.32790 0.00000 -0.39260 0.00000 0.00000 23 3PY 0.00000 -0.39260 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.55871 0.87531 25 4XX 0.00000 0.00000 0.00000 0.02166 0.08160 26 4YY 0.00000 0.00000 0.00000 0.02166 0.08160 27 4ZZ 0.00000 0.00000 0.00000 -0.03125 0.00830 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02235 0.00000 -0.01482 0.00000 0.00000 30 4YZ 0.00000 -0.01482 0.00000 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 0.02539 33 2PX -0.47252 0.00000 -0.37641 0.00000 0.00000 34 2PY 0.00000 -0.37641 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.29820 -0.09506 36 3S 0.00000 0.00000 0.00000 -0.86811 3.00090 37 3PX -0.32790 0.00000 -0.39260 0.00000 0.00000 38 3PY 0.00000 -0.39260 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.55871 0.87531 40 4XX 0.00000 0.00000 0.00000 0.02166 -0.08160 41 4YY 0.00000 0.00000 0.00000 0.02166 -0.08160 42 4ZZ 0.00000 0.00000 0.00000 -0.03125 -0.00830 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.02235 0.00000 0.01482 0.00000 0.00000 45 4YZ 0.00000 0.01482 0.00000 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 0.73526 0.78154 1 1 C 1S 0.00000 0.00000 0.12876 0.00000 0.05262 2 2S 0.00000 0.00000 -1.11260 0.00000 1.07547 3 2PX 0.00000 -0.92563 0.00000 0.00000 0.00000 4 2PY -0.92563 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.09230 0.00000 6 3S 0.00000 0.00000 2.06606 0.00000 0.01656 7 3PX 0.00000 1.31072 0.00000 0.00000 0.00000 8 3PY 1.31072 0.00000 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 0.30325 0.00000 0.34394 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 -0.24989 -0.37801 18 2PX 0.00000 -0.11837 0.00000 0.00000 0.00000 19 2PY -0.11837 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.37857 -0.01092 -0.32745 21 3S 0.00000 0.00000 -0.53665 -0.12028 0.25525 22 3PX 0.00000 -0.13964 0.00000 0.00000 0.00000 23 3PY -0.13964 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.44922 0.86177 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 -0.19827 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.06166 0.00000 0.00000 0.00000 30 4YZ 0.06166 0.00000 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 0.24989 -0.37801 33 2PX 0.00000 -0.11837 0.00000 0.00000 0.00000 34 2PY -0.11837 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.37857 -0.01092 0.32745 36 3S 0.00000 0.00000 -0.53665 0.12028 0.25525 37 3PX 0.00000 -0.13964 0.00000 0.00000 0.00000 38 3PY -0.13964 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.44922 0.86177 -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 -0.19827 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.06166 0.00000 0.00000 0.00000 45 4YZ -0.06166 0.00000 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 1.03776 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 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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 0.56027 4 2PY 0.56027 5 2PZ 0.81167 6 3S 0.12849 7 3PX 0.23113 8 3PY 0.23113 9 3PZ -0.03346 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 0.40702 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 0.40702 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 4.105503 0.587513 0.587513 2 O 0.587513 7.793866 -0.021644 3 O 0.587513 -0.021644 7.793866 Mulliken charges: 1 1 C 0.719470 2 O -0.359735 3 O -0.359735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.719470 2 O -0.359735 3 O -0.359735 APT charges: 1 1 C 1.086394 2 O -0.543197 3 O -0.543197 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.086394 2 O -0.543197 3 O -0.543197 Electronic spatial extent (au): = 113.6509 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= -14.4508 YY= -14.4508 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= -2.9757 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= -10.3563 YYYY= -10.3563 ZZZZ= -100.4926 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0709 YYZZ= -18.0709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793509171320D+01 E-N=-5.588922803541D+02 KE= 1.869162272749D+02 Symmetry AG KE= 1.008894749159D+02 Symmetry B1G KE= 1.112083584084D-33 Symmetry B2G KE= 4.896533175164D+00 Symmetry B3G KE= 4.896533175164D+00 Symmetry AU KE= 1.943222651056D-34 Symmetry B1U KE= 6.901038826211D+01 Symmetry B2U KE= 3.611648873272D+00 Symmetry B3U KE= 3.611648873272D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -19.236589 29.029977 2 (SGU)--O -19.236582 29.022743 3 (SGG)--O -10.385293 15.880551 4 (SGG)--O -1.160986 2.769222 5 (SGU)--O -1.119644 2.869136 6 (SGG)--O -0.562333 2.764987 7 (SGU)--O -0.516550 2.613315 8 (PIU)--O -0.512772 1.805824 9 (PIU)--O -0.512772 1.805824 10 (PIG)--O -0.369969 2.448267 11 (PIG)--O -0.369969 2.448267 12 (PIU)--V 0.029924 2.456129 13 (PIU)--V 0.029924 2.456129 14 (SGG)--V 0.084341 2.148962 15 (SGU)--V 0.365752 1.362807 16 (PIU)--V 0.472605 1.795160 17 (PIU)--V 0.472605 1.795160 18 (SGG)--V 0.584357 3.149705 19 (SGU)--V 0.735259 2.772835 20 (SGG)--V 0.781542 2.084560 21 (PIG)--V 0.874194 3.317706 22 (PIG)--V 0.874194 3.317706 23 (SGU)--V 1.037762 4.935243 24 (PIU)--V 1.041662 3.356114 25 (PIU)--V 1.041662 3.356114 26 (SGG)--V 1.377433 2.382978 27 (DLTG)--V 1.393876 2.547129 28 (DLTG)--V 1.393876 2.547129 29 (PIG)--V 1.406412 2.843010 30 (PIG)--V 1.406412 2.843010 31 (DLTU)--V 1.726276 2.802535 32 (DLTU)--V 1.726276 2.802535 33 (SGU)--V 1.833533 3.297941 34 (DLTG)--V 2.027622 3.181293 35 (DLTG)--V 2.027622 3.181293 36 (PIU)--V 2.121073 3.544799 37 (PIU)--V 2.121073 3.544799 38 (SGG)--V 2.720783 5.052833 39 (SGU)--V 2.915239 5.333506 40 (PIG)--V 2.954025 4.366329 41 (PIG)--V 2.954025 4.366329 42 (SGG)--V 3.049336 6.409240 43 (SGG)--V 3.741717 10.026277 44 (SGG)--V 4.388964 10.733919 45 (SGU)--V 4.450017 12.284563 Total kinetic energy from orbitals= 1.869162272749D+02 Exact polarizability: 7.688 0.000 7.688 0.000 0.000 22.075 Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.778 ******************************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 Analyzing the SCF density Job title: CO2 optimisation Storage needed: 6339 in NPA, 8259 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99981 -10.27232 2 C 1 S Val( 2S) 0.67912 -0.15662 3 C 1 S Ryd( 4S) 0.00115 2.82314 4 C 1 S Ryd( 3S) 0.00003 1.43778 5 C 1 px Val( 2p) 0.76491 -0.15355 6 C 1 px Ryd( 3p) 0.00062 0.47311 7 C 1 py Val( 2p) 0.76491 -0.15355 8 C 1 py Ryd( 3p) 0.00062 0.47311 9 C 1 pz Val( 2p) 0.73450 0.14640 10 C 1 pz Ryd( 3p) 0.02564 0.51057 11 C 1 dxy Ryd( 3d) 0.00000 1.70045 12 C 1 dxz Ryd( 3d) 0.00325 2.71405 13 C 1 dyz Ryd( 3d) 0.00325 2.71405 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.70045 15 C 1 dz2 Ryd( 3d) 0.00064 3.54864 16 O 2 S Cor( 1S) 1.99980 -18.97997 17 O 2 S Val( 2S) 1.72943 -0.96300 18 O 2 S Ryd( 3S) 0.00136 1.86553 19 O 2 S Ryd( 4S) 0.00005 3.70293 20 O 2 px Val( 2p) 1.60813 -0.32722 21 O 2 px Ryd( 3p) 0.00107 0.97111 22 O 2 py Val( 2p) 1.60813 -0.32722 23 O 2 py Ryd( 3p) 0.00107 0.97111 24 O 2 pz Val( 2p) 1.54106 -0.37184 25 O 2 pz Ryd( 3p) 0.00126 1.11568 26 O 2 dxy Ryd( 3d) 0.00000 1.72366 27 O 2 dxz Ryd( 3d) 0.00640 1.84789 28 O 2 dyz Ryd( 3d) 0.00640 1.84789 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.72366 30 O 2 dz2 Ryd( 3d) 0.00659 2.53591 31 O 3 S Cor( 1S) 1.99980 -18.97997 32 O 3 S Val( 2S) 1.72943 -0.96300 33 O 3 S Ryd( 3S) 0.00136 1.86553 34 O 3 S Ryd( 4S) 0.00005 3.70293 35 O 3 px Val( 2p) 1.60813 -0.32722 36 O 3 px Ryd( 3p) 0.00107 0.97111 37 O 3 py Val( 2p) 1.60813 -0.32722 38 O 3 py Ryd( 3p) 0.00107 0.97111 39 O 3 pz Val( 2p) 1.54106 -0.37184 40 O 3 pz Ryd( 3p) 0.00126 1.11568 41 O 3 dxy Ryd( 3d) 0.00000 1.72366 42 O 3 dxz Ryd( 3d) 0.00640 1.84789 43 O 3 dyz Ryd( 3d) 0.00640 1.84789 44 O 3 dx2y2 Ryd( 3d) 0.00000 1.72366 45 O 3 dz2 Ryd( 3d) 0.00659 2.53591 WARNING: Population inversion found on atom C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.02153 1.99981 2.94344 0.03521 4.97847 O 2 -0.51077 1.99980 6.48677 0.02420 8.51077 O 3 -0.51077 1.99980 6.48677 0.02420 8.51077 ======================================================================= * Total * 0.00000 5.99941 15.91698 0.08362 22.00000 Natural Population -------------------------------------------------------- Core 5.99941 ( 99.9901% of 6) Valence 15.91698 ( 99.4811% of 16) Natural Minimal Basis 21.91638 ( 99.6199% of 22) Natural Rydberg Basis 0.08362 ( 0.3801% 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 Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89 2(2) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89 3(1) 1.80 21.16695 0.83305 3 4 0 4 2 2 0.89 4(2) 1.80 21.16695 0.83305 3 4 0 4 2 2 0.89 5(1) 1.70 21.16695 0.83305 3 4 0 4 2 2 0.89 6(2) 1.70 21.16695 0.83305 3 4 0 4 2 2 0.89 7(1) 1.60 20.39816 1.60184 3 2 0 6 0 2 0.89 8(2) 1.60 20.39816 1.60184 3 2 0 6 0 2 0.89 9(1) 1.50 20.39816 1.60184 3 2 0 6 0 2 0.89 10(2) 1.50 20.39816 1.60184 3 2 0 6 0 2 0.89 11(1) 1.90 21.16695 0.83305 3 4 0 4 2 2 0.89 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99940 ( 99.990% of 6) Valence Lewis 15.16755 ( 94.797% of 16) ================== ============================ Total Lewis 21.16695 ( 96.213% of 22) ----------------------------------------------------- Valence non-Lewis 0.79052 ( 3.593% of 22) Rydberg non-Lewis 0.04253 ( 0.193% of 22) ================== ============================ Total non-Lewis 0.83305 ( 3.787% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99862) BD ( 1) C 1 - O 2 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 2. (1.99862) BD ( 1) C 1 - O 3 ( 34.90%) 0.5908* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 65.10%) 0.8068* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 3. (1.99891) BD ( 2) C 1 - O 3 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 0.0000 ( 76.27%) 0.8733* O 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0616 0.0000 0.0000 0.0000 4. (1.99891) BD ( 3) C 1 - O 3 ( 23.73%) 0.4872* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 ( 76.27%) 0.8733* O 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0616 0.0000 0.0000 5. (1.99981) CR ( 1) C 1 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. (1.99980) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97174) LP ( 1) O 2 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 0.6018 0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 9. (1.61451) LP ( 2) O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0628 0.0000 0.0000 0.0000 10. (1.61451) LP ( 3) O 2 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0628 0.0000 0.0000 11. (1.97174) LP ( 1) O 3 s( 63.73%)p 0.57( 36.22%)d 0.00( 0.04%) -0.0005 0.7983 0.0110 0.0009 0.0000 0.0000 0.0000 0.0000 -0.6018 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.0203 12. (0.02328) 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 -0.0821 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 13. (0.00525) RY*( 2) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0511 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 0.0000 14. (0.00525) RY*( 3) C 1 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0511 -0.0015 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 15. (0.00154) RY*( 4) C 1 s( 75.84%)p 0.00( 0.00%)d 0.32( 24.16%) 0.0000 -0.0156 0.8707 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4915 16. (0.00004) RY*( 5) C 1 s( 72.01%)p 0.00( 0.00%)d 0.39( 27.99%) 17. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%) 20. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(10) C 1 s( 52.20%)p 0.00( 0.00%)d 0.92( 47.80%) 22. (0.00121) RY*( 1) O 2 s( 41.19%)p 1.38( 57.03%)d 0.04( 1.79%) 0.0000 0.0124 0.6351 -0.0913 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.7550 0.0000 0.0000 0.0000 0.0000 0.1337 23. (0.00109) RY*( 2) O 2 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 -0.1855 0.0000 0.0000 24. (0.00109) RY*( 3) O 2 s( 0.00%)p 1.00( 96.56%)d 0.04( 3.44%) 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1855 0.0000 0.0000 0.0000 25. (0.00009) RY*( 4) O 2 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%) 26. (0.00003) RY*( 5) O 2 s( 93.35%)p 0.07( 6.21%)d 0.00( 0.44%) 27. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 29. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 30. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) O 2 s( 58.42%)p 0.47( 27.48%)d 0.24( 14.10%) 32. (0.00121) RY*( 1) O 3 s( 41.19%)p 1.38( 57.03%)d 0.04( 1.79%) 0.0000 0.0124 0.6351 -0.0913 0.0000 0.0000 0.0000 0.0000 0.0139 0.7550 0.0000 0.0000 0.0000 0.0000 0.1337 33. (0.00116) RY*( 2) O 3 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.1859 0.0000 0.0000 34. (0.00116) RY*( 3) O 3 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.1859 0.0000 0.0000 0.0000 35. (0.00009) RY*( 4) O 3 s( 7.07%)p 1.38( 9.73%)d11.77( 83.20%) 36. (0.00003) RY*( 5) O 3 s( 93.35%)p 0.07( 6.21%)d 0.00( 0.44%) 37. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 39. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 3.84%)d25.07( 96.16%) 40. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(10) O 3 s( 58.42%)p 0.47( 27.48%)d 0.24( 14.10%) 42. (0.01618) BD*( 1) C 1 - O 2 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 2 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.7956 0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 43. (0.01618) BD*( 1) C 1 - O 3 ( 65.10%) 0.8068* C 1 s( 49.98%)p 1.00( 50.00%)d 0.00( 0.02%) -0.0001 0.7069 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7047 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0158 ( 34.90%) -0.5908* O 3 s( 36.24%)p 1.75( 63.33%)d 0.01( 0.43%) 0.0000 0.6016 -0.0217 -0.0022 0.0000 0.0000 0.0000 0.0000 0.7956 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0658 44. (0.37908) BD*( 2) C 1 - O 3 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 0.0000 ( 23.73%) -0.4872* O 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0616 0.0000 0.0000 0.0000 45. (0.37908) BD*( 3) C 1 - O 3 ( 76.27%) 0.8733* C 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0285 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0000 0.0000 ( 23.73%) -0.4872* O 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0616 0.0000 0.0000 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 ======================================================================================== 3. BD ( 2) C 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 3) C 1 - O 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 8. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 2) O 2 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3) O 2 -- -- 90.0 90.0 -- -- -- -- 11. LP ( 1) O 3 -- -- 180.0 0.0 -- -- -- -- 44. BD*( 2) C 1 - O 3 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 45. BD*( 3) C 1 - O 3 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 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 1. BD ( 1) C 1 - O 2 / 12. RY*( 1) C 1 0.95 1.67 0.036 1. BD ( 1) C 1 - O 2 / 32. RY*( 1) O 3 1.70 3.23 0.066 1. BD ( 1) C 1 - O 2 / 43. BD*( 1) C 1 - O 3 2.86 1.82 0.065 2. BD ( 1) C 1 - O 3 / 12. RY*( 1) C 1 0.95 1.67 0.036 2. BD ( 1) C 1 - O 3 / 22. RY*( 1) O 2 1.70 3.23 0.066 2. BD ( 1) C 1 - O 3 / 42. BD*( 1) C 1 - O 2 2.86 1.82 0.065 3. BD ( 2) C 1 - O 3 / 24. RY*( 3) O 2 1.03 1.50 0.035 3. BD ( 2) C 1 - O 3 / 44. BD*( 2) C 1 - O 3 2.00 0.44 0.029 4. BD ( 3) C 1 - O 3 / 23. RY*( 2) O 2 1.03 1.50 0.035 4. BD ( 3) C 1 - O 3 / 45. BD*( 3) C 1 - O 3 2.00 0.44 0.029 6. CR ( 1) O 2 / 12. RY*( 1) C 1 4.79 19.48 0.274 6. CR ( 1) O 2 / 43. BD*( 1) C 1 - O 3 3.99 19.62 0.251 7. CR ( 1) O 3 / 12. RY*( 1) C 1 4.79 19.48 0.274 7. CR ( 1) O 3 / 42. BD*( 1) C 1 - O 2 3.99 19.62 0.251 8. LP ( 1) O 2 / 12. RY*( 1) C 1 10.67 1.28 0.105 8. LP ( 1) O 2 / 15. RY*( 4) C 1 1.31 4.21 0.067 8. LP ( 1) O 2 / 16. RY*( 5) C 1 0.71 2.95 0.041 8. LP ( 1) O 2 / 32. RY*( 1) O 3 0.89 2.85 0.045 8. LP ( 1) O 2 / 43. BD*( 1) C 1 - O 3 15.41 1.43 0.133 9. LP ( 2) O 2 / 13. RY*( 2) C 1 3.22 3.04 0.098 9. LP ( 2) O 2 / 19. RY*( 8) C 1 1.72 0.81 0.037 9. LP ( 2) O 2 / 28. RY*( 7) O 2 1.51 2.11 0.056 9. LP ( 2) O 2 / 38. RY*( 7) O 3 0.64 2.11 0.037 9. LP ( 2) O 2 / 44. BD*( 2) C 1 - O 3 137.71 0.31 0.184 10. LP ( 3) O 2 / 14. RY*( 3) C 1 3.22 3.04 0.098 10. LP ( 3) O 2 / 18. RY*( 7) C 1 1.72 0.81 0.037 10. LP ( 3) O 2 / 29. RY*( 8) O 2 1.51 2.11 0.056 10. LP ( 3) O 2 / 39. RY*( 8) O 3 0.64 2.11 0.037 10. LP ( 3) O 2 / 45. BD*( 3) C 1 - O 3 137.71 0.31 0.184 11. LP ( 1) O 3 / 12. RY*( 1) C 1 10.67 1.28 0.105 11. LP ( 1) O 3 / 15. RY*( 4) C 1 1.31 4.21 0.067 11. LP ( 1) O 3 / 16. RY*( 5) C 1 0.71 2.95 0.041 11. LP ( 1) O 3 / 22. RY*( 1) O 2 0.89 2.85 0.045 11. LP ( 1) O 3 / 42. BD*( 1) C 1 - O 2 15.41 1.43 0.133 44. BD*( 2) C 1 - O 3 / 13. RY*( 2) C 1 2.44 2.73 0.166 44. BD*( 2) C 1 - O 3 / 19. RY*( 8) C 1 2.82 0.50 0.077 44. BD*( 2) C 1 - O 3 / 28. RY*( 7) O 2 0.52 1.80 0.063 44. BD*( 2) C 1 - O 3 / 34. RY*( 3) O 3 0.75 1.06 0.058 44. BD*( 2) C 1 - O 3 / 38. RY*( 7) O 3 1.52 1.80 0.107 45. BD*( 3) C 1 - O 3 / 14. RY*( 3) C 1 2.44 2.73 0.166 45. BD*( 3) C 1 - O 3 / 18. RY*( 7) C 1 2.82 0.50 0.077 45. BD*( 3) C 1 - O 3 / 29. RY*( 8) O 2 0.52 1.80 0.063 45. BD*( 3) C 1 - O 3 / 33. RY*( 2) O 3 0.75 1.06 0.058 45. BD*( 3) C 1 - O 3 / 39. RY*( 8) O 3 1.52 1.80 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO2) 1. BD ( 1) C 1 - O 2 1.99862 -1.17478 43(g),32(v),12(g) 2. BD ( 1) C 1 - O 3 1.99862 -1.17478 42(g),22(v),12(g) 3. BD ( 2) C 1 - O 3 1.99891 -0.45742 44(g),24(v) 4. BD ( 3) C 1 - O 3 1.99891 -0.45742 45(g),23(v) 5. CR ( 1) C 1 1.99981 -10.27243 6. CR ( 1) O 2 1.99980 -18.98155 12(v),43(v) 7. CR ( 1) O 3 1.99980 -18.98155 12(v),42(v) 8. LP ( 1) O 2 1.97174 -0.78804 43(v),12(v),15(v),32(r) 16(v) 9. LP ( 2) O 2 1.61451 -0.32948 44(v),13(v),19(v),28(g) 38(r) 10. LP ( 3) O 2 1.61451 -0.32948 45(v),14(v),18(v),29(g) 39(r) 11. LP ( 1) O 3 1.97174 -0.78804 42(v),12(v),15(v),22(r) 16(v) 12. RY*( 1) C 1 0.02328 0.49479 13. RY*( 2) C 1 0.00525 2.70653 14. RY*( 3) C 1 0.00525 2.70653 15. RY*( 4) C 1 0.00154 3.42258 16. RY*( 5) C 1 0.00004 2.16117 17. RY*( 6) C 1 0.00000 1.70045 18. RY*( 7) C 1 0.00000 0.47748 19. RY*( 8) C 1 0.00000 0.47748 20. RY*( 9) C 1 0.00000 1.70045 21. RY*( 10) C 1 0.00000 2.21262 22. RY*( 1) O 2 0.00121 2.05972 23. RY*( 2) O 2 0.00109 1.04163 24. RY*( 3) O 2 0.00109 1.04163 25. RY*( 4) O 2 0.00009 2.33966 26. RY*( 5) O 2 0.00003 3.29632 27. RY*( 6) O 2 0.00000 1.72366 28. RY*( 7) O 2 0.00000 1.77963 29. RY*( 8) O 2 0.00000 1.77963 30. RY*( 9) O 2 0.00000 1.72366 31. RY*( 10) O 2 0.00000 1.52063 32. RY*( 1) O 3 0.00121 2.05972 33. RY*( 2) O 3 0.00116 1.04138 34. RY*( 3) O 3 0.00116 1.04138 35. RY*( 4) O 3 0.00009 2.33966 36. RY*( 5) O 3 0.00003 3.29632 37. RY*( 6) O 3 0.00000 1.72366 38. RY*( 7) O 3 0.00000 1.77963 39. RY*( 8) O 3 0.00000 1.77963 40. RY*( 9) O 3 0.00000 1.72366 41. RY*( 10) O 3 0.00000 1.52063 42. BD*( 1) C 1 - O 2 0.01618 0.64270 43. BD*( 1) C 1 - O 3 0.01618 0.64270 44. BD*( 2) C 1 - O 3 0.37908 -0.02221 19(g),13(g),38(g),34(g) 28(v) 45. BD*( 3) C 1 - O 3 0.37908 -0.02221 18(g),14(g),39(g),33(g) 29(v) ------------------------------- Total Lewis 21.16695 ( 96.2134%) Valence non-Lewis 0.79052 ( 3.5933%) Rydberg non-Lewis 0.04253 ( 0.1933%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4563 -4.4563 -0.0013 -0.0008 -0.0007 639.9909 Low frequencies --- 639.9909 1372.0765 2436.3733 Diagonal vibrational polarizability: 2.0183088 2.0183088 2.4746074 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PIU PIU SGG Frequencies -- 639.9909 639.9909 1372.0765 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.1076 3.1076 17.7414 IR Inten -- 30.7186 30.7186 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.88 0.00 0.88 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.33 0.00 -0.33 0.00 0.00 0.00 0.00 0.71 3 8 0.00 -0.33 0.00 -0.33 0.00 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2436.3733 Red. masses -- 12.8774 Frc consts -- 45.0365 IR Inten -- 545.8344 Atom AN X Y Z 1 6 0.00 0.00 0.88 2 8 0.00 0.00 -0.33 3 8 0.00 0.00 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 43.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 156.15233 156.15233 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.55468 Rotational constant (GHZ): 11.557568 Zero-point vibrational energy 30435.6 (Joules/Mol) 7.27428 (Kcal/Mol) Vibrational temperatures: 920.80 920.80 1974.11 3505.39 (Kelvin) Zero-point correction= 0.011592 (Hartree/Particle) Thermal correction to Energy= 0.014240 Thermal correction to Enthalpy= 0.015184 Thermal correction to Gibbs Free Energy= -0.009126 Sum of electronic and zero-point Energies= -188.569347 Sum of electronic and thermal Energies= -188.566700 Sum of electronic and thermal Enthalpies= -188.565756 Sum of electronic and thermal Free Energies= -188.590066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.936 6.983 51.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 13.103 Vibrational 7.454 2.015 0.792 Q Log10(Q) Ln(Q) Total Bot 0.157715D+05 4.197872 9.665958 Total V=0 0.338804D+10 9.529949 21.943518 Vib (Bot) 0.511708D-05 -5.290978 -12.182926 Vib (V=0) 0.109926D+01 0.041099 0.094634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059484 16.255062 Rotational 0.268761D+03 2.429366 5.593822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000024482 3 8 0.000000000 0.000000000 0.000024482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024482 RMS 0.000011541 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024482 RMS 0.000017311 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 1.05984 R2 0.07970 1.05984 A1 0.00000 0.00000 0.16509 A2 0.00000 0.00000 0.00000 0.16509 ITU= 0 Eigenvalues --- 0.16509 0.16509 0.98014 1.13954 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.07D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20937 0.00002 0.00000 0.00002 0.00002 2.20939 R2 2.20937 0.00002 0.00000 0.00002 0.00002 2.20939 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-5.259645D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1691 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1691 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-006|Freq|RB3LYP|6-31G(d,p)|C1O2|AAS1218 |07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||CO2 optimisation||0,1|C,0.,0.,0.|O,0.,0.,-1.16914776 |O,0.,0.,1.16914776||Version=EM64W-G09RevD.01|State=1-SGG|HF=-188.5809 395|RMSD=1.364e-009|RMSF=1.154e-005|ZeroPoint=0.0115923|Thermal=0.0142 397|Dipole=0.,0.,0.|DipoleDeriv=0.5243797,0.,0.,0.,0.5243797,0.,0.,0., 2.2104223,-0.2621898,0.,0.,0.,-0.2621898,0.,0.,0.,-1.1052111,-0.262189 8,0.,0.,0.,-0.2621898,0.,0.,0.,-1.1052111|Polar=7.6884663,0.,7.6884663 ,0.,0.,22.0748881|PG=D*H [O(C1),C*(O1.O1)]|NImag=0||0.13526327,0.,0.13 526327,0.,0.,1.96028857,-0.06763164,0.,0.,0.03380981,0.,-0.06763164,0. ,0.,0.03380981,0.,0.,-0.98014428,0.,0.,1.05984272,-0.06763164,0.,0.,0. 03382183,0.,0.,0.03380981,0.,-0.06763164,0.,0.,0.03382183,0.,0.,0.0338 0981,0.,0.,-0.98014428,0.,0.,-0.07969844,0.,0.,1.05984272||0.,0.,0.,0. ,0.,0.00002448,0.,0.,-0.00002448|||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 15:44:47 2019.