Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7348. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2019 ****************************************** %chk=H:\Year1 IMM2 Lab\Rjia_CO_Optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7749 -1.48492 0.26241 O 0.6551 -1.48492 0.26241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 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 -0.774899 -1.484920 0.262411 2 8 0 0.655101 -1.484920 0.262411 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.817143 2 8 0 0.000000 0.000000 0.612857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 36.0463335 36.0463335 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 17.7625916170 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.06D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.206109305 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0146 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25518 -10.38087 -1.01690 -0.57695 -0.38749 Alpha occ. eigenvalues -- -0.38749 -0.38415 Alpha virt. eigenvalues -- -0.11144 -0.11144 0.14762 0.48909 0.51220 Alpha virt. eigenvalues -- 0.51220 0.55553 0.84182 0.90673 0.90673 Alpha virt. eigenvalues -- 1.26681 1.43149 1.43149 1.56778 1.56778 Alpha virt. eigenvalues -- 1.82835 1.82835 1.92686 2.28713 2.28713 Alpha virt. eigenvalues -- 2.70592 3.46063 3.87830 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25518 -10.38087 -1.01690 -0.57695 -0.38749 1 1 C 1S 0.00002 0.99300 -0.08097 -0.18497 0.00000 2 2S 0.00024 0.04539 0.16816 0.42347 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.29197 5 2PZ 0.00036 0.00192 0.13939 0.05125 0.00000 6 3S -0.00160 -0.00482 0.06272 0.41561 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.17567 9 3PZ -0.00104 -0.00051 -0.00625 -0.00652 0.00000 10 4XX 0.00007 -0.00940 -0.01228 -0.01381 0.00000 11 4YY 0.00007 -0.00940 -0.01228 -0.01381 0.00000 12 4ZZ 0.00022 -0.00854 0.02246 -0.00795 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 0.02759 16 2 O 1S 0.99300 -0.00008 -0.20894 0.10385 0.00000 17 2S 0.02591 0.00011 0.47692 -0.23452 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.56689 20 2PZ -0.00063 0.00010 -0.11288 -0.33633 0.00000 21 3S 0.00970 0.00041 0.45805 -0.36959 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.37615 24 3PZ -0.00045 0.00104 -0.05707 -0.16482 0.00000 25 4XX -0.00751 0.00012 -0.00561 0.00102 0.00000 26 4YY -0.00751 0.00012 -0.00561 0.00102 0.00000 27 4ZZ -0.00756 -0.00107 0.01192 0.02771 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 -0.02655 6 7 8 9 10 O O V V V Eigenvalues -- -0.38749 -0.38415 -0.11144 -0.11144 0.14762 1 1 C 1S 0.00000 -0.11165 0.00000 0.00000 -0.08344 2 2S 0.00000 0.22782 0.00000 0.00000 0.14058 3 2PX 0.29197 0.00000 0.58501 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.58501 0.00000 5 2PZ 0.00000 -0.43198 0.00000 0.00000 0.47895 6 3S 0.00000 0.45145 0.00000 0.00000 0.90566 7 3PX 0.17567 0.00000 0.47759 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.47759 0.00000 9 3PZ 0.00000 -0.16088 0.00000 0.00000 1.09529 10 4XX 0.00000 0.00142 0.00000 0.00000 0.01061 11 4YY 0.00000 0.00142 0.00000 0.00000 0.01061 12 4ZZ 0.00000 -0.04396 0.00000 0.00000 -0.03578 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.02759 0.00000 -0.00773 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00773 0.00000 16 2 O 1S 0.00000 -0.01819 0.00000 0.00000 0.09218 17 2S 0.00000 0.02055 0.00000 0.00000 -0.18663 18 2PX 0.56689 0.00000 -0.38270 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.38270 0.00000 20 2PZ 0.00000 0.42683 0.00000 0.00000 0.41195 21 3S 0.00000 0.10009 0.00000 0.00000 -1.02541 22 3PX 0.37615 0.00000 -0.32531 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.32531 0.00000 24 3PZ 0.00000 0.25604 0.00000 0.00000 0.72378 25 4XX 0.00000 -0.00308 0.00000 0.00000 0.01909 26 4YY 0.00000 -0.00308 0.00000 0.00000 0.01909 27 4ZZ 0.00000 -0.01644 0.00000 0.00000 0.00884 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.02655 0.00000 -0.00724 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00724 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.48909 0.51220 0.51220 0.55553 0.84182 1 1 C 1S 0.00448 0.00000 0.00000 0.04056 0.01700 2 2S -0.39389 0.00000 0.00000 -1.38062 0.42082 3 2PX 0.00000 -1.02126 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -1.02126 0.00000 0.00000 5 2PZ -0.92377 0.00000 0.00000 0.32075 0.16884 6 3S 0.85179 0.00000 0.00000 1.72425 -0.50361 7 3PX 0.00000 1.17234 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.17234 0.00000 0.00000 9 3PZ 1.47653 0.00000 0.00000 -0.12661 -0.33017 10 4XX -0.02042 0.00000 0.00000 -0.09176 -0.02146 11 4YY -0.02042 0.00000 0.00000 -0.09176 -0.02146 12 4ZZ 0.04451 0.00000 0.00000 -0.09088 0.18323 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02931 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02931 0.00000 0.00000 16 2 O 1S 0.00825 0.00000 0.00000 0.00674 -0.00831 17 2S 0.01655 0.00000 0.00000 -0.22478 -0.78997 18 2PX 0.00000 -0.09712 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.09712 0.00000 0.00000 20 2PZ -0.31410 0.00000 0.00000 -0.10855 -0.66763 21 3S -0.82107 0.00000 0.00000 0.05606 1.54324 22 3PX 0.00000 -0.10992 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.10992 0.00000 0.00000 24 3PZ 0.34991 0.00000 0.00000 0.20547 0.80795 25 4XX 0.05058 0.00000 0.00000 -0.04398 -0.28269 26 4YY 0.05058 0.00000 0.00000 -0.04398 -0.28269 27 4ZZ -0.13789 0.00000 0.00000 -0.13207 -0.21818 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.04202 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.04202 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.90673 0.90673 1.26681 1.43149 1.43149 1 1 C 1S 0.00000 0.00000 0.00024 0.00000 0.00000 2 2S 0.00000 0.00000 0.30814 0.00000 0.00000 3 2PX 0.06020 0.00000 0.00000 0.00000 -0.13355 4 2PY 0.00000 0.06020 0.00000 -0.13355 0.00000 5 2PZ 0.00000 0.00000 -0.19736 0.00000 0.00000 6 3S 0.00000 0.00000 -1.98641 0.00000 0.00000 7 3PX -0.39475 0.00000 0.00000 0.00000 0.07114 8 3PY 0.00000 -0.39475 0.00000 0.07114 0.00000 9 3PZ 0.00000 0.00000 -1.30758 0.00000 0.00000 10 4XX 0.00000 0.00000 0.01069 0.00000 0.00000 11 4YY 0.00000 0.00000 0.01069 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.11193 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.06035 0.00000 0.00000 0.00000 0.67048 15 4YZ 0.00000 0.06035 0.00000 0.67048 0.00000 16 2 O 1S 0.00000 0.00000 -0.08090 0.00000 0.00000 17 2S 0.00000 0.00000 -1.46202 0.00000 0.00000 18 2PX -0.93673 0.00000 0.00000 0.00000 0.01838 19 2PY 0.00000 -0.93673 0.00000 0.01838 0.00000 20 2PZ 0.00000 0.00000 0.53014 0.00000 0.00000 21 3S 0.00000 0.00000 3.86199 0.00000 0.00000 22 3PX 1.16396 0.00000 0.00000 0.00000 -0.19319 23 3PY 0.00000 1.16396 0.00000 -0.19319 0.00000 24 3PZ 0.00000 0.00000 -1.69520 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.30471 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.30471 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.61415 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.01311 0.00000 0.00000 0.00000 -0.59711 30 4YZ 0.00000 0.01311 0.00000 -0.59711 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.56778 1.56778 1.82835 1.82835 1.92686 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.02297 2 2S 0.00000 0.00000 0.00000 0.00000 -0.34606 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.26632 6 3S 0.00000 0.00000 0.00000 0.00000 0.55466 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.49629 10 4XX 0.73465 0.00000 -0.46095 0.00000 -0.47547 11 4YY -0.73465 0.00000 0.46095 0.00000 -0.47547 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.78810 13 4XY 0.00000 0.84830 0.00000 -0.53226 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 0.00000 0.00000 0.03179 17 2S 0.00000 0.00000 0.00000 0.00000 -0.16407 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.36489 21 3S 0.00000 0.00000 0.00000 0.00000 -0.33938 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10883 25 4XX 0.42070 0.00000 0.75842 0.00000 -0.22777 26 4YY -0.42070 0.00000 -0.75842 0.00000 -0.22777 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.43572 28 4XY 0.00000 0.48578 0.00000 0.87574 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.28713 2.28713 2.70592 3.46063 3.87830 1 1 C 1S 0.00000 0.00000 0.08985 -0.08658 -0.42219 2 2S 0.00000 0.00000 -0.64226 0.64109 3.09201 3 2PX 0.06553 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.06553 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.75454 -0.06656 -0.24003 6 3S 0.00000 0.00000 -1.35432 -0.96251 0.76235 7 3PX 0.23927 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.23927 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.89988 -0.72289 0.03943 10 4XX 0.00000 0.00000 0.59871 -0.28045 -1.66022 11 4YY 0.00000 0.00000 0.59871 -0.28045 -1.66022 12 4ZZ 0.00000 0.00000 -0.81795 -0.35133 -2.00076 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.83221 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.83221 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.05643 -0.46549 0.08416 17 2S 0.00000 0.00000 -0.76654 0.17561 -0.13164 18 2PX 0.09377 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.09377 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.01274 0.14837 -0.12294 21 3S 0.00000 0.00000 2.36221 3.96426 -0.59641 22 3PX -0.35255 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.35255 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.39196 -0.79786 -0.18859 25 4XX 0.00000 0.00000 -0.63181 -1.62467 0.20695 26 4YY 0.00000 0.00000 -0.63181 -1.62467 0.20695 27 4ZZ 0.00000 0.00000 1.08606 -1.28520 0.69529 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.87726 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.87726 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07857 2 2S -0.14463 0.52314 3 2PX 0.00000 0.00000 0.17050 4 2PY 0.00000 0.00000 0.00000 0.17050 5 2PZ 0.05875 -0.10637 0.00000 0.00000 0.41733 6 3S -0.27430 0.57835 0.00000 0.00000 -0.32997 7 3PX 0.00000 0.00000 0.10258 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10258 0.00000 9 3PZ 0.03833 -0.08097 0.00000 0.00000 0.13658 10 4XX -0.01188 -0.01603 0.00000 0.00000 -0.00610 11 4YY -0.01188 -0.01603 0.00000 0.00000 -0.00610 12 4ZZ -0.00784 -0.01999 0.00000 0.00000 0.04339 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.01611 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01611 0.00000 16 2 O 1S -0.00065 0.00987 0.00000 0.00000 -0.03117 17 2S 0.00516 -0.02885 0.00000 0.00000 0.09118 18 2PX 0.00000 0.00000 0.33103 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.33103 0.00000 20 2PZ 0.04758 -0.12832 0.00000 0.00000 -0.43470 21 3S 0.04101 -0.11333 0.00000 0.00000 0.00335 22 3PX 0.00000 0.00000 0.21965 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21965 0.00000 24 3PZ 0.01510 -0.04203 0.00000 0.00000 -0.25401 25 4XX 0.00146 -0.00242 0.00000 0.00000 0.00120 26 4YY 0.00146 -0.00242 0.00000 0.00000 0.00120 27 4ZZ -0.01064 0.01989 0.00000 0.00000 0.02036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.01550 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01550 0.00000 6 7 8 9 10 6 3S 0.76099 7 3PX 0.00000 0.06172 8 3PY 0.00000 0.00000 0.06172 9 3PZ -0.15145 0.00000 0.00000 0.05193 10 4XX -0.01165 0.00000 0.00000 -0.00011 0.00086 11 4YY -0.01165 0.00000 0.00000 -0.00011 0.00086 12 4ZZ -0.04340 0.00000 0.00000 0.01397 -0.00030 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00969 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00969 0.00000 0.00000 16 2 O 1S 0.04052 0.00000 0.00000 0.00504 0.00235 17 2S -0.11664 0.00000 0.00000 -0.00958 -0.00517 18 2PX 0.00000 0.19917 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.19917 0.00000 0.00000 20 2PZ 0.09167 0.00000 0.00000 -0.13154 0.01327 21 3S -0.15941 0.00000 0.00000 -0.03314 -0.00076 22 3PX 0.00000 0.13215 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.13215 0.00000 0.00000 24 3PZ 0.08701 0.00000 0.00000 -0.07952 0.00666 25 4XX -0.00261 0.00000 0.00000 0.00106 0.00010 26 4YY -0.00261 0.00000 0.00000 0.00106 0.00010 27 4ZZ 0.00972 0.00000 0.00000 0.00480 -0.00109 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00933 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00933 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00086 12 4ZZ -0.00030 0.00515 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00152 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00152 16 2 O 1S 0.00235 -0.00900 0.00000 0.00000 0.00000 17 2S -0.00517 0.02336 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.03128 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.03128 20 2PZ 0.01327 -0.03725 0.00000 0.00000 0.00000 21 3S -0.00076 0.01766 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02075 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02075 24 3PZ 0.00666 -0.02247 0.00000 0.00000 0.00000 25 4XX 0.00010 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00010 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00109 0.00156 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 -0.00146 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00146 16 17 18 19 20 16 2 O 1S 2.08163 17 2S -0.19730 0.56709 18 2PX 0.00000 0.00000 0.64272 19 2PY 0.00000 0.00000 0.00000 0.64272 20 2PZ -0.03946 0.06760 0.00000 0.00000 0.61608 21 3S -0.25256 0.61488 0.00000 0.00000 0.23063 22 3PX 0.00000 0.00000 0.42647 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.42647 0.00000 24 3PZ -0.02060 0.03337 0.00000 0.00000 0.34233 25 4XX -0.01225 -0.00635 0.00000 0.00000 -0.00205 26 4YY -0.01225 -0.00635 0.00000 0.00000 -0.00205 27 4ZZ -0.01363 -0.00270 0.00000 0.00000 -0.03536 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03010 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03010 0.00000 21 22 23 24 25 21 3S 0.71304 22 3PX 0.00000 0.28297 23 3PY 0.00000 0.00000 0.28297 24 3PZ 0.12080 0.00000 0.00000 0.19196 25 4XX -0.00666 0.00000 0.00000 -0.00127 0.00020 26 4YY -0.00666 0.00000 0.00000 -0.00127 0.00020 27 4ZZ -0.01301 0.00000 0.00000 -0.01891 0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.01997 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01997 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00020 27 4ZZ 0.00014 0.00248 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00141 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07857 2 2S -0.03168 0.52314 3 2PX 0.00000 0.00000 0.17050 4 2PY 0.00000 0.00000 0.00000 0.17050 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.41733 6 3S -0.05054 0.46978 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05845 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05845 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07781 10 4XX -0.00094 -0.01139 0.00000 0.00000 0.00000 11 4YY -0.00094 -0.01139 0.00000 0.00000 0.00000 12 4ZZ -0.00062 -0.01419 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00007 0.00000 0.00000 -0.00056 17 2S 0.00001 -0.00247 0.00000 0.00000 0.01386 18 2PX 0.00000 0.00000 0.01357 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01357 0.00000 20 2PZ -0.00020 0.01499 0.00000 0.00000 0.08005 21 3S 0.00162 -0.02951 0.00000 0.00000 0.00090 22 3PX 0.00000 0.00000 0.04225 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04225 0.00000 24 3PZ -0.00158 0.02003 0.00000 0.00000 0.08432 25 4XX 0.00000 -0.00017 0.00000 0.00000 0.00014 26 4YY 0.00000 -0.00017 0.00000 0.00000 0.00014 27 4ZZ -0.00036 0.00564 0.00000 0.00000 0.00760 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00225 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00225 0.00000 6 7 8 9 10 6 3S 0.76099 7 3PX 0.00000 0.06172 8 3PY 0.00000 0.00000 0.06172 9 3PZ 0.00000 0.00000 0.00000 0.05193 10 4XX -0.00734 0.00000 0.00000 0.00000 0.00086 11 4YY -0.00734 0.00000 0.00000 0.00000 0.00029 12 4ZZ -0.02734 0.00000 0.00000 0.00000 -0.00010 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 0.00145 0.00000 0.00000 0.00039 0.00000 17 2S -0.02506 0.00000 0.00000 -0.00388 -0.00011 18 2PX 0.00000 0.02299 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02299 0.00000 0.00000 20 2PZ -0.01174 0.00000 0.00000 0.01727 -0.00046 21 3S -0.07168 0.00000 0.00000 -0.02036 -0.00012 22 3PX 0.00000 0.05782 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.05782 0.00000 0.00000 24 3PZ -0.04225 0.00000 0.00000 0.01797 -0.00224 25 4XX -0.00060 0.00000 0.00000 0.00044 0.00001 26 4YY -0.00060 0.00000 0.00000 0.00044 0.00000 27 4ZZ 0.00316 0.00000 0.00000 0.00202 -0.00013 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00142 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00142 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00086 12 4ZZ -0.00010 0.00515 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00152 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00152 16 2 O 1S 0.00000 -0.00017 0.00000 0.00000 0.00000 17 2S -0.00011 0.00450 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00250 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00250 20 2PZ -0.00046 0.00945 0.00000 0.00000 0.00000 21 3S -0.00012 0.00564 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00408 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00408 24 3PZ -0.00224 0.00997 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00013 0.00071 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 0.00038 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00038 16 17 18 19 20 16 2 O 1S 2.08163 17 2S -0.04611 0.56709 18 2PX 0.00000 0.00000 0.64272 19 2PY 0.00000 0.00000 0.00000 0.64272 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61608 21 3S -0.04225 0.46955 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.21388 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21388 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.17168 25 4XX -0.00041 -0.00347 0.00000 0.00000 0.00000 26 4YY -0.00041 -0.00347 0.00000 0.00000 0.00000 27 4ZZ -0.00046 -0.00148 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.71304 22 3PX 0.00000 0.28297 23 3PY 0.00000 0.00000 0.28297 24 3PZ 0.00000 0.00000 0.00000 0.19196 25 4XX -0.00466 0.00000 0.00000 0.00000 0.00020 26 4YY -0.00466 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.00909 0.00000 0.00000 0.00000 0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00020 27 4ZZ 0.00005 0.00248 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00141 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 Gross orbital populations: 1 1 1 C 1S 1.99333 2 2S 0.93269 3 2PX 0.28702 4 2PY 0.28702 5 2PZ 0.68160 6 3S 0.99090 7 3PX 0.20239 8 3PY 0.20239 9 3PZ 0.14404 10 4XX -0.02166 11 4YY -0.02166 12 4ZZ -0.00711 13 4XY 0.00000 14 4XZ 0.00848 15 4YZ 0.00848 16 2 O 1S 1.99318 17 2S 0.96885 18 2PX 0.89565 19 2PY 0.89565 20 2PZ 0.89668 21 3S 1.00831 22 3PX 0.60100 23 3PY 0.60100 24 3PZ 0.44763 25 4XX -0.00841 26 4YY -0.00841 27 4ZZ 0.01005 28 4XY 0.00000 29 4XZ 0.00547 30 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 1 C 5.308048 0.379837 2 O 0.379837 7.932278 Mulliken charges: 1 1 C 0.312115 2 O -0.312115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312115 2 O -0.312115 Electronic spatial extent (au): = 49.2290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8884 Tot= 0.8884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3933 YY= -10.3933 ZZ= -11.7525 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4531 YY= 0.4531 ZZ= -0.9062 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.8621 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0460 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0460 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.6180 YYYY= -8.6180 ZZZZ= -47.1161 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.8727 XXZZ= -8.6262 YYZZ= -8.6262 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.776259161701D+01 E-N=-3.007797659650D+02 KE= 1.115763576301D+02 Symmetry A1 KE= 1.036247596218D+02 Symmetry A2 KE= 5.509494337236D-51 Symmetry B1 KE= 3.975799004165D+00 Symmetry B2 KE= 3.975799004165D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.255183 29.039848 2 O -10.380869 15.897622 3 O -1.016901 2.700428 4 O -0.576948 2.279784 5 O -0.387488 1.987900 6 O -0.387488 1.987900 7 O -0.384150 1.894698 8 V -0.111444 1.792298 9 V -0.111444 1.792298 10 V 0.147616 2.352142 11 V 0.489092 2.234584 12 V 0.512195 1.980177 13 V 0.512195 1.980177 14 V 0.555532 1.804792 15 V 0.841817 2.594552 16 V 0.906733 3.443605 17 V 0.906733 3.443605 18 V 1.266807 2.689676 19 V 1.431494 2.565823 20 V 1.431494 2.565823 21 V 1.567777 2.696231 22 V 1.567777 2.696231 23 V 1.828350 2.917377 24 V 1.828350 2.917377 25 V 1.926859 3.553003 26 V 2.287134 3.504346 27 V 2.287134 3.504346 28 V 2.705917 4.534400 29 V 3.460629 9.715443 30 V 3.878299 9.505950 Total kinetic energy from orbitals= 1.115763576301D+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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99995 -10.32184 2 C 1 S Val( 2S) 1.80562 -0.54497 3 C 1 S Ryd( 3S) 0.01391 0.56755 4 C 1 S Ryd( 4S) 0.00000 3.81228 5 C 1 px Val( 2p) 0.43757 -0.16415 6 C 1 px Ryd( 3p) 0.00062 0.51120 7 C 1 py Val( 2p) 0.43757 -0.16415 8 C 1 py Ryd( 3p) 0.00062 0.51120 9 C 1 pz Val( 2p) 0.75042 -0.07333 10 C 1 pz Ryd( 3p) 0.00700 0.52199 11 C 1 dxy Ryd( 3d) 0.00000 1.63513 12 C 1 dxz Ryd( 3d) 0.00185 1.81927 13 C 1 dyz Ryd( 3d) 0.00185 1.81927 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.63513 15 C 1 dz2 Ryd( 3d) 0.00214 2.10984 16 O 2 S Cor( 1S) 1.99993 -19.09884 17 O 2 S Val( 2S) 1.87315 -1.00811 18 O 2 S Ryd( 3S) 0.00096 1.33511 19 O 2 S Ryd( 4S) 0.00002 3.42602 20 O 2 px Val( 2p) 1.55818 -0.32357 21 O 2 px Ryd( 3p) 0.00000 0.90616 22 O 2 py Val( 2p) 1.55818 -0.32357 23 O 2 py Ryd( 3p) 0.00000 0.90616 24 O 2 pz Val( 2p) 1.54517 -0.34837 25 O 2 pz Ryd( 3p) 0.00007 0.93113 26 O 2 dxy Ryd( 3d) 0.00000 1.76100 27 O 2 dxz Ryd( 3d) 0.00177 1.88972 28 O 2 dyz Ryd( 3d) 0.00177 1.88972 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.76100 30 O 2 dz2 Ryd( 3d) 0.00165 2.35005 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.54086 1.99995 3.43118 0.02801 5.45914 O 2 -0.54086 1.99993 6.53469 0.00624 8.54086 ======================================================================= * Total * 0.00000 3.99989 9.96587 0.03424 14.00000 Natural Population -------------------------------------------------------- Core 3.99989 ( 99.9972% of 4) Valence 9.96587 ( 99.6587% of 10) Natural Minimal Basis 13.96576 ( 99.7554% of 14) Natural Rydberg Basis 0.03424 ( 0.2446% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.81)2p( 1.63)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.87)2p( 4.66)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99719 0.00281 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99989 ( 99.997% of 4) Valence Lewis 9.99730 ( 99.973% of 10) ================== ============================ Total Lewis 13.99719 ( 99.980% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00281 ( 0.020% of 14) ================== ============================ Total non-Lewis 0.00281 ( 0.020% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 22.00%) 0.4691* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 0.0000 ( 78.00%) 0.8832* O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9994 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0337 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) C 1 - O 2 ( 22.00%) 0.4691* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0377 0.0000 0.0000 0.0000 0.0000 0.0648 0.0000 0.0000 ( 78.00%) 0.8832* O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0337 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 28.84%) 0.5370* C 1 s( 15.34%)p 5.50( 84.34%)d 0.02( 0.32%) 0.0000 -0.3619 0.1498 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.9143 -0.0867 0.0000 0.0000 0.0000 0.0000 -0.0566 ( 71.16%) 0.8436* O 2 s( 21.67%)p 3.61( 78.23%)d 0.00( 0.11%) 0.0000 -0.4649 0.0222 -0.0012 0.0000 0.0000 0.0000 0.0000 0.8845 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0328 4. (1.99995) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99993) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99980) LP ( 1) C 1 s( 86.54%)p 0.16( 13.45%)d 0.00( 0.01%) 0.0000 0.9301 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3663 0.0169 0.0000 0.0000 0.0000 0.0000 -0.0120 7. (1.99750) LP ( 1) O 2 s( 78.38%)p 0.28( 21.62%)d 0.00( 0.00%) -0.0001 0.8853 0.0083 -0.0005 0.0000 0.0000 0.0000 0.0000 0.4649 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0060 8. (0.00256) RY*( 1) C 1 s( 16.22%)p 5.16( 83.65%)d 0.01( 0.13%) 0.0000 0.0591 0.3968 0.0352 0.0000 0.0000 0.0000 0.0000 0.1253 -0.9060 0.0000 0.0000 0.0000 0.0000 0.0362 9. (0.00000) RY*( 2) C 1 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 10. (0.00000) RY*( 3) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 81.99%)p 0.22( 18.01%)d 0.00( 0.00%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.01%)p30.37( 0.45%)d99.99( 99.53%) 18. (0.00020) RY*( 1) O 2 s( 70.78%)p 0.15( 10.70%)d 0.26( 18.51%) 0.0000 0.0073 0.7885 0.2933 0.0000 0.0000 0.0000 0.0000 -0.0321 -0.3256 0.0000 0.0000 0.0000 0.0000 -0.4303 19. (0.00004) RY*( 2) O 2 s( 3.83%)p21.75( 83.35%)d 3.35( 12.82%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5) O 2 s( 99.06%)p 0.01( 0.82%)d 0.00( 0.11%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10) O 2 s( 26.27%)p 0.20( 5.28%)d 2.60( 68.44%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 78.00%) 0.8832* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 22.00%) -0.4691* O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 78.00%) 0.8832* C 1 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) ( 22.00%) -0.4691* O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 71.16%) 0.8436* C 1 s( 15.34%)p 5.50( 84.34%)d 0.02( 0.32%) ( 28.84%) -0.5370* O 2 s( 21.67%)p 3.61( 78.23%)d 0.00( 0.11%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) 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 5. CR ( 1) O 2 / 8. RY*( 1) C 1 1.57 19.62 0.157 7. LP ( 1) O 2 / 8. RY*( 1) C 1 2.95 1.39 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -0.38749 2. BD ( 2) C 1 - O 2 2.00000 -0.38749 3. BD ( 3) C 1 - O 2 2.00000 -0.77702 4. CR ( 1) C 1 1.99995 -10.32184 5. CR ( 1) O 2 1.99993 -19.09911 8(v) 6. LP ( 1) C 1 1.99980 -0.54208 7. LP ( 1) O 2 1.99750 -0.87061 8(v) 8. RY*( 1) C 1 0.00256 0.52158 9. RY*( 2) C 1 0.00000 3.80859 10. RY*( 3) C 1 0.00000 0.51493 11. RY*( 4) C 1 0.00000 0.51493 12. RY*( 5) C 1 0.00000 0.55936 13. RY*( 6) C 1 0.00000 1.63513 14. RY*( 7) C 1 0.00000 1.81308 15. RY*( 8) C 1 0.00000 1.81308 16. RY*( 9) C 1 0.00000 1.63513 17. RY*( 10) C 1 0.00000 2.09517 18. RY*( 1) O 2 0.00020 1.31211 19. RY*( 2) O 2 0.00004 1.09297 20. RY*( 3) O 2 0.00000 0.90615 21. RY*( 4) O 2 0.00000 0.90615 22. RY*( 5) O 2 0.00000 3.27027 23. RY*( 6) O 2 0.00000 1.76100 24. RY*( 7) O 2 0.00000 1.88995 25. RY*( 8) O 2 0.00000 1.88995 26. RY*( 9) O 2 0.00000 1.76100 27. RY*( 10) O 2 0.00000 2.36430 28. BD*( 1) C 1 - O 2 0.00000 -0.09799 29. BD*( 2) C 1 - O 2 0.00000 -0.09799 30. BD*( 3) C 1 - O 2 0.00000 0.24483 ------------------------------- Total Lewis 13.99719 ( 99.9799%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00281 ( 0.0201%) ------------------------------- Total unit 1 14.00000 (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 0.268001834 0.000000000 0.000000000 2 8 -0.268001834 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.268001834 RMS 0.154730931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.268001834 RMS 0.268001834 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 R1 0.40989 ITU= 0 Eigenvalues --- 0.40989 RFO step: Lambda=-1.32437613D-01 EMin= 4.09893084D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 -0.26800 0.00000 -0.30000 -0.30000 2.40231 Item Value Threshold Converged? Maximum Force 0.268002 0.000450 NO RMS Force 0.268002 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-6.195536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695522 -1.484920 0.262411 2 8 0 0.575724 -1.484920 0.262411 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.726427 2 8 0 0.000000 0.000000 0.544820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 45.6113997 45.6113997 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 19.9807820673 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year1 IMM2 Lab\Rjia_CO_Optf_pop.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) 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=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.279654697 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0127 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 0.202671891 0.000000000 0.000000000 2 8 -0.202671891 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.202671891 RMS 0.117012671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.202671891 RMS 0.202671891 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= -7.35D-02 DEPred=-6.20D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.21777 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21777 RFO step: Lambda= 0.00000000D+00 EMin= 2.17766474D-01 Quartic linear search produced a step of 0.89253. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.06775800 Iteration 2 RMS(Cart)= 0.04791214 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40231 -0.20267 -0.26776 0.00000 -0.26776 2.13455 Item Value Threshold Converged? Maximum Force 0.202672 0.000450 NO RMS Force 0.202672 0.000300 NO Maximum Displacement 0.133879 0.001800 NO RMS Displacement 0.189333 0.001200 NO Predicted change in Energy=-4.646071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624677 -1.484920 0.262411 2 8 0 0.504879 -1.484920 0.262411 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.645460 2 8 0 0.000000 0.000000 0.484095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.7720921 57.7720921 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.4871714132 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.55D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year1 IMM2 Lab\Rjia_CO_Optf_pop.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) 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=994383. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -113.309291149 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0084 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 -0.020654319 0.000000000 0.000000000 2 8 0.020654319 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020654319 RMS 0.011924777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020654319 RMS 0.020654319 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.96D-02 DEPred=-4.65D-02 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 8.4853D-01 8.0327D-01 Trust test= 6.38D-01 RLast= 2.68D-01 DXMaxT set to 8.03D-01 The second derivative matrix: R1 R1 0.83406 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.83406 RFO step: Lambda= 0.00000000D+00 EMin= 8.34059890D-01 Quartic linear search produced a step of -0.06020. Iteration 1 RMS(Cart)= 0.01139851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13455 0.02065 0.01612 0.00000 0.01612 2.15067 Item Value Threshold Converged? Maximum Force 0.020654 0.000450 NO RMS Force 0.020654 0.000300 NO Maximum Displacement 0.008060 0.001800 NO RMS Displacement 0.011399 0.001200 NO Predicted change in Energy=-2.245800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628942 -1.484920 0.262411 2 8 0 0.509144 -1.484920 0.262411 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650335 2 8 0 0.000000 0.000000 0.487751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9092992 56.9092992 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3186232925 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year1 IMM2 Lab\Rjia_CO_Optf_pop.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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) = -113.309453090 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0087 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 0.000354136 0.000000000 0.000000000 2 8 -0.000354136 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354136 RMS 0.000204460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000354136 RMS 0.000354136 Search for a local minimum. Step number 4 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 3 4 DE= -1.62D-04 DEPred=-2.25D-04 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3509D+00 4.8360D-02 Trust test= 7.21D-01 RLast= 1.61D-02 DXMaxT set to 8.03D-01 The second derivative matrix: R1 R1 1.30326 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.30326 RFO step: Lambda= 0.00000000D+00 EMin= 1.30326036D+00 Quartic linear search produced a step of -0.01736. Iteration 1 RMS(Cart)= 0.00019790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15067 -0.00035 -0.00028 0.00000 -0.00028 2.15039 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000354 0.000300 NO Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-4.807157D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628868 -1.484920 0.262411 2 8 0 0.509070 -1.484920 0.262411 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650250 2 8 0 0.000000 0.000000 0.487688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9241135 56.9241135 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3215280240 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year1 IMM2 Lab\Rjia_CO_Optf_pop.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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) = -113.309453139 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0087 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 -0.000000049 0.000000000 0.000000000 2 8 0.000000049 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000049 RMS 0.000000029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000049 RMS 0.000000049 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 DE= -4.96D-08 DEPred=-4.81D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.80D-04 DXMaxT set to 8.03D-01 The second derivative matrix: R1 R1 1.30326 ITU= 0 1 Eigenvalues --- 1.30326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.10942375D-15. DidBck=F Rises=F RFO-DIIS coefs: 0.99986 0.00014 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.387314D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628868 -1.484920 0.262411 2 8 0 0.509070 -1.484920 0.262411 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650250 2 8 0 0.000000 0.000000 0.487688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9241135 56.9241135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74923 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47906 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39579 2.59905 2.59905 Alpha virt. eigenvalues -- 2.94965 3.67315 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 1 1 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31546 5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12737 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 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0.00000 -0.11462 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27735 22 3PX 0.33951 0.00000 0.00000 -0.43447 0.00000 23 3PY 0.00000 0.00000 -0.43447 0.00000 0.00000 24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03369 0.00000 0.00000 -0.01019 0.00000 30 4YZ 0.00000 0.00000 -0.01019 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954 1 1 C 1S 0.00000 0.00000 0.05203 -0.04716 0.07189 2 2S 0.00000 0.00000 -1.09144 1.00001 0.34646 3 2PX -0.99807 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.99807 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65481 0.89301 -0.16375 6 3S 0.00000 0.00000 1.55222 -0.43494 -0.02477 7 3PX 1.15231 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15231 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48013 0.12583 10 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07828 11 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07828 12 4ZZ 0.00000 0.00000 -0.06294 -0.07340 0.29534 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.02785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.02785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250 17 2S 0.00000 0.00000 -0.13243 -0.29079 -0.42315 18 2PX -0.07243 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.07243 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12351 0.22383 -0.77966 21 3S 0.00000 0.00000 -0.08491 0.07797 0.64613 22 3PX -0.06047 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.06047 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33978 0.75936 1.07142 25 4XX 0.00000 0.00000 -0.02699 -0.12485 -0.14725 26 4YY 0.00000 0.00000 -0.02699 -0.12485 -0.14725 27 4ZZ 0.00000 0.00000 -0.06632 0.16300 -0.33603 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.08263 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.08263 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37166 1.47906 1.47906 1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11638 0.00000 0.00000 3 2PX 0.00000 0.11301 0.00000 0.00000 0.00000 4 2PY 0.11301 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08710 0.00000 0.00000 7 3PX 0.00000 -0.59890 0.00000 0.00000 0.00000 8 3PY -0.59890 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95229 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11166 0.00000 0.60646 11 4YY 0.00000 0.00000 0.11166 0.00000 -0.60646 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70028 0.00000 14 4XZ 0.00000 -0.06035 0.00000 0.00000 0.00000 15 4YZ -0.06035 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80707 0.00000 0.00000 18 2PX 0.00000 -0.92528 0.00000 0.00000 0.00000 19 2PY -0.92528 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24811 0.00000 0.00000 21 3S 0.00000 0.00000 5.71717 0.00000 0.00000 22 3PX 0.00000 1.31437 0.00000 0.00000 0.00000 23 3PY 1.31437 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.35779 0.00000 0.53015 26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53015 27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61217 0.00000 29 4XZ 0.00000 0.02663 0.00000 0.00000 0.00000 30 4YZ 0.02663 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54042 1.54042 1.94253 1.94253 2.39579 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486 2 2S 0.00000 0.00000 0.00000 0.00000 0.07168 3 2PX 0.00000 -0.27686 0.00000 0.00000 0.00000 4 2PY -0.27686 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13354 6 3S 0.00000 0.00000 0.00000 0.00000 0.14988 7 3PX 0.00000 0.13520 0.00000 0.00000 0.00000 8 3PY 0.13520 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59905 2.59905 2.94965 3.67315 3.90055 1 1 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279 2 2S 0.00000 0.00000 -1.69695 -0.13849 3.01643 3 2PX 0.00000 0.34938 0.00000 0.00000 0.00000 4 2PY 0.34938 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55298 0.05325 -0.38322 6 3S 0.00000 0.00000 -1.41203 -2.07150 0.46830 7 3PX 0.00000 0.31119 0.00000 0.00000 0.00000 8 3PY 0.31119 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78284 -1.22547 -0.15063 10 4XX 0.00000 0.00000 0.31456 0.03802 -1.65962 11 4YY 0.00000 0.00000 0.31456 0.03802 -1.65962 12 4ZZ 0.00000 0.00000 -0.76319 0.08274 -2.12686 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 1.06916 0.00000 0.00000 0.00000 15 4YZ 1.06916 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 17 2S 0.00000 0.00000 -0.52967 -0.20874 0.18551 18 2PX 0.00000 -0.06711 0.00000 0.00000 0.00000 19 2PY -0.06711 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49231 0.25513 -0.32537 21 3S 0.00000 0.00000 3.02344 5.82708 0.32583 22 3PX 0.00000 -0.54562 0.00000 0.00000 0.00000 23 3PY -0.54562 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88214 -1.19748 -0.37218 25 4XX 0.00000 0.00000 -0.66261 -1.82490 -0.02984 26 4YY 0.00000 0.00000 -0.66261 -1.82490 -0.02984 27 4ZZ 0.00000 0.00000 1.62791 -1.55566 0.23991 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 1.09014 0.00000 0.00000 0.00000 30 4YZ 1.09014 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 6 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000 16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07247 17 2S -0.02015 0.02066 0.00000 0.00000 0.17082 18 2PX 0.00000 0.00000 0.35620 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35620 0.00000 20 2PZ 0.09158 -0.21892 0.00000 0.00000 -0.43713 21 3S 0.03109 -0.11191 0.00000 0.00000 0.05970 22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000 24 3PZ 0.03567 -0.07536 0.00000 0.00000 -0.20054 25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369 26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369 27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02125 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02125 0.00000 6 7 8 9 10 6 3S 0.87627 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 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18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 21 3S -0.22291 0.55568 0.00000 0.00000 0.31053 22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.17799 0.00000 0.00000 0.15461 25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00019 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.02555 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 6 3S -0.04762 0.40510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 12 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413 17 2S -0.00027 0.00438 0.00000 0.00000 0.05531 18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00281 0.05185 0.00000 0.00000 0.13315 21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000 24 3PZ -0.00588 0.04551 0.00000 0.00000 0.04675 25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082 26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082 27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000 6 7 8 9 10 6 3S 0.87627 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ 0.00000 0.00000 0.00000 0.03970 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 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 0.00222 0.00000 0.00000 -0.00044 0.00001 17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099 18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000 20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218 21 3S -0.10324 0.00000 0.00000 0.00155 -0.00130 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427 25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002 27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00051 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000 17 2S -0.00099 0.01396 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990 20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000 21 3S -0.00130 0.01251 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718 24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.04437 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 21 3S -0.03729 0.42434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15461 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36008 4 2PY 0.36008 5 2PZ 0.83709 6 3S 1.00654 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11102 10 4XX -0.02039 11 4YY -0.02039 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04436 21 3S 0.91401 22 3PX 0.54795 23 3PY 0.54795 24 3PZ 0.36246 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251715 0.573909 2 O 0.573909 7.600467 Mulliken charges: 1 1 C 0.174376 2 O -0.174376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174376 2 O -0.174376 Electronic spatial extent (au): = 39.4004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3622 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232152802404D+01 E-N=-3.103255857080D+02 KE= 1.123290341172D+02 Symmetry A1 KE= 1.042143806087D+02 Symmetry A2 KE=-5.019521206037D-51 Symmetry B1 KE= 4.057326754279D+00 Symmetry B2 KE= 4.057326754279D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304333 15.884165 3 O -1.157900 2.883863 4 O -0.570043 2.660392 5 O -0.467425 2.028663 6 O -0.467425 2.028663 7 O -0.371452 1.650515 8 V -0.021776 1.825948 9 V -0.021776 1.825948 10 V 0.262410 1.175357 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929632 14 V 0.749227 3.121985 15 V 0.799537 3.048527 16 V 0.916331 3.373114 17 V 0.916331 3.373114 18 V 1.371663 2.587739 19 V 1.479064 2.600448 20 V 1.479064 2.600448 21 V 1.540420 2.905048 22 V 1.540420 2.905048 23 V 1.942531 3.074626 24 V 1.942531 3.074626 25 V 2.395790 4.728364 26 V 2.599047 3.880860 27 V 2.599047 3.880860 28 V 2.949647 5.333591 29 V 3.673150 10.337705 30 V 3.900550 9.742034 Total kinetic energy from orbitals= 1.123290341172D+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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16975 2 C 1 S Val( 2S) 1.66517 -0.45230 3 C 1 S Ryd( 3S) 0.01976 0.77214 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09533 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09533 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86672 0.08578 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72087 12 C 1 dxz Ryd( 3d) 0.00201 2.32037 13 C 1 dyz Ryd( 3d) 0.00201 2.32037 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72087 15 C 1 dz2 Ryd( 3d) 0.00201 2.49427 16 O 2 S Cor( 1S) 1.99983 -18.99797 17 O 2 S Val( 2S) 1.73885 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76710 19 O 2 S Ryd( 4S) 0.00014 3.08998 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42221 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78708 28 O 2 dyz Ryd( 3d) 0.00648 1.78708 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43757 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50628 1.99982 3.45660 0.03730 5.49372 O 2 -0.50628 1.99983 6.47322 0.03323 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07053 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92947 ( 99.4962% of 14) Natural Rydberg Basis 0.07053 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 0.4683 -0.1695 0.0033 0.0000 0.0000 0.0000 0.0000 0.8613 -0.0861 0.0000 0.0000 0.0000 0.0000 0.0517 ( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 0.6740 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7319 0.0182 0.0000 0.0000 0.0000 0.0000 0.0880 2. (2.00000) BD ( 2) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 4. (1.99982) 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 5. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.12( 38.22%)d13.75( 57.60%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) ( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 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 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.21546 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46743 3. BD ( 3) C 1 - O 2 2.00000 -0.46743 4. CR ( 1) C 1 1.99982 -10.16992 18(v) 5. CR ( 1) O 2 1.99983 -18.99872 8(v) 6. LP ( 1) C 1 1.99838 -0.49151 18(v) 7. LP ( 1) O 2 1.99279 -0.77436 8(v) 8. RY*( 1) C 1 0.00737 0.71293 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52716 11. RY*( 4) C 1 0.00000 0.50786 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72087 14. RY*( 7) C 1 0.00000 2.31070 15. RY*( 8) C 1 0.00000 2.31070 16. RY*( 9) C 1 0.00000 1.72087 17. RY*( 10) C 1 0.00000 0.50786 18. RY*( 1) O 2 0.00173 1.84157 19. RY*( 2) O 2 0.00004 2.00215 20. RY*( 3) O 2 0.00000 0.91074 21. RY*( 4) O 2 0.00000 0.91074 22. RY*( 5) O 2 0.00000 1.95330 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78881 25. RY*( 8) O 2 0.00000 1.78881 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56866 28. BD*( 1) C 1 - O 2 0.00000 0.77957 29. BD*( 2) C 1 - O 2 0.00000 0.02765 30. BD*( 3) C 1 - O 2 0.00000 0.02765 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-010|FOpt|RB3LYP|6-31G(d,p)|C1O1|RJ218|1 5-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.6288678296 ,-1.48491958,0.26241133|O,0.5090697696,-1.48491958,0.26241133||Version =EM64W-G09RevD.01|State=1-SG|HF=-113.3094531|RMSD=9.033e-009|RMSF=2.85 7e-008|Dipole=0.0235582,0.,0.|Quadrupole=-1.0251915,0.5125957,0.512595 7,0.,0.,0.|PG=C*V [C*(C1O1)]||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 11:14:32 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: "H:\Year1 IMM2 Lab\Rjia_CO_Optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6288678296,-1.48491958,0.26241133 O,0,0.5090697696,-1.48491958,0.26241133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 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 -0.628868 -1.484920 0.262411 2 8 0 0.509070 -1.484920 0.262411 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650250 2 8 0 0.000000 0.000000 0.487688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9241135 56.9241135 Standard basis: 6-31G(d,p) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3215280240 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "H:\Year1 IMM2 Lab\Rjia_CO_Optf_pop.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=994383. 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) = -113.309453139 A.U. after 1 cycles NFock= 1 Conv=0.77D-09 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=970380. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D+01 2.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 6.13D+00 1.24D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 3.73D-02 6.19D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 6.71D-04 1.71D-02. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.16D-06 4.80D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.67D-09 1.34D-05. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 2.47D-12 8.11D-07. 1 vectors produced by pass 7 Test12= 1.79D-15 1.11D-08 XBig12= 1.44D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 9.52 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 Alpha occ. eigenvalues -- -0.46743 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57521 0.74923 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47906 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39579 2.59905 2.59905 Alpha virt. eigenvalues -- 2.94965 3.67315 3.90055 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46743 1 1 C 1S 0.00005 0.99281 -0.11557 0.13532 0.00000 2 2S 0.00030 0.04861 0.22354 -0.30072 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.31546 5 2PZ -0.00042 0.00411 0.21701 -0.11008 0.00000 6 3S -0.00358 -0.00218 0.04930 -0.22835 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.12737 9 3PZ -0.00220 0.00091 -0.01533 0.01402 0.00000 10 4XX 0.00008 -0.01024 -0.02263 0.01276 0.00000 11 4YY 0.00008 -0.01024 -0.02263 0.01276 0.00000 12 4ZZ -0.00105 -0.00795 0.03014 0.00662 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 0.03942 16 2 O 1S 0.99277 -0.00039 -0.20165 -0.11653 0.00000 17 2S 0.02595 0.00034 0.44557 0.26109 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.56457 20 2PZ -0.00130 0.00030 -0.17831 0.48997 0.00000 21 3S 0.01347 -0.00427 0.35914 0.44945 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.33951 24 3PZ -0.00165 0.00360 -0.04039 0.23141 0.00000 25 4XX -0.00812 0.00035 -0.00603 0.00224 0.00000 26 4YY -0.00812 0.00035 -0.00603 0.00224 0.00000 27 4ZZ -0.00732 -0.00105 0.01132 -0.03606 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 -0.03369 6 7 8 9 10 O O V V V Eigenvalues -- -0.46743 -0.37145 -0.02178 -0.02178 0.26241 1 1 C 1S 0.00000 -0.14607 0.00000 0.00000 0.03369 2 2S 0.00000 0.27414 0.00000 0.00000 0.07764 3 2PX 0.31546 0.00000 0.55243 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.55243 0.00000 5 2PZ 0.00000 -0.44417 0.00000 0.00000 -0.16170 6 3S 0.00000 0.61931 0.00000 0.00000 -2.06869 7 3PX 0.12737 0.00000 0.60169 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.60169 0.00000 9 3PZ 0.00000 -0.13934 0.00000 0.00000 -1.92676 10 4XX 0.00000 0.00549 0.00000 0.00000 0.00227 11 4YY 0.00000 0.00549 0.00000 0.00000 0.00227 12 4ZZ 0.00000 -0.04443 0.00000 0.00000 0.00715 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.03942 0.00000 -0.01025 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01025 0.00000 16 2 O 1S 0.00000 0.01098 0.00000 0.00000 -0.10928 17 2S 0.00000 -0.03932 0.00000 0.00000 0.14451 18 2PX 0.56457 0.00000 -0.40923 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.40923 0.00000 20 2PZ 0.00000 0.28353 0.00000 0.00000 -0.11462 21 3S 0.00000 -0.00318 0.00000 0.00000 2.27735 22 3PX 0.33951 0.00000 -0.43447 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.43447 0.00000 24 3PZ 0.00000 0.14869 0.00000 0.00000 -0.87853 25 4XX 0.00000 0.00066 0.00000 0.00000 -0.06157 26 4YY 0.00000 0.00066 0.00000 0.00000 -0.06157 27 4ZZ 0.00000 -0.00605 0.00000 0.00000 0.02030 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.03369 0.00000 -0.01019 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01019 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.51174 0.51174 0.57521 0.74923 0.79954 1 1 C 1S 0.00000 0.00000 0.05203 -0.04716 0.07189 2 2S 0.00000 0.00000 -1.09144 1.00001 0.34646 3 2PX 0.00000 -0.99807 0.00000 0.00000 0.00000 4 2PY -0.99807 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.65481 0.89301 -0.16375 6 3S 0.00000 0.00000 1.55222 -0.43494 -0.02477 7 3PX 0.00000 1.15231 0.00000 0.00000 0.00000 8 3PY 1.15231 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.47715 -0.48013 0.12583 10 4XX 0.00000 0.00000 -0.09599 0.09158 -0.07828 11 4YY 0.00000 0.00000 -0.09599 0.09158 -0.07828 12 4ZZ 0.00000 0.00000 -0.06294 -0.07340 0.29534 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02785 0.00000 0.00000 0.00000 15 4YZ -0.02785 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00994 0.05857 -0.02250 17 2S 0.00000 0.00000 -0.13243 -0.29079 -0.42315 18 2PX 0.00000 -0.07243 0.00000 0.00000 0.00000 19 2PY -0.07243 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.12351 0.22383 -0.77966 21 3S 0.00000 0.00000 -0.08491 0.07797 0.64613 22 3PX 0.00000 -0.06047 0.00000 0.00000 0.00000 23 3PY -0.06047 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.33978 0.75936 1.07142 25 4XX 0.00000 0.00000 -0.02699 -0.12485 -0.14725 26 4YY 0.00000 0.00000 -0.02699 -0.12485 -0.14725 27 4ZZ 0.00000 0.00000 -0.06632 0.16300 -0.33603 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.08263 0.00000 0.00000 0.00000 30 4YZ 0.08263 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.91633 0.91633 1.37166 1.47906 1.47906 1 1 C 1S 0.00000 0.00000 -0.04689 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11638 0.00000 0.00000 3 2PX 0.11301 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.11301 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14405 0.00000 0.00000 6 3S 0.00000 0.00000 -3.08710 0.00000 0.00000 7 3PX -0.59890 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.59890 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.95229 0.00000 0.00000 10 4XX 0.00000 0.00000 0.11166 0.00000 0.60646 11 4YY 0.00000 0.00000 0.11166 0.00000 -0.60646 12 4ZZ 0.00000 0.00000 -0.19353 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.70028 0.00000 14 4XZ -0.06035 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.06035 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09551 0.00000 0.00000 17 2S 0.00000 0.00000 -1.80707 0.00000 0.00000 18 2PX -0.92528 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.92528 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24811 0.00000 0.00000 21 3S 0.00000 0.00000 5.71717 0.00000 0.00000 22 3PX 1.31437 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.31437 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.83586 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.35779 0.00000 0.53015 26 4YY 0.00000 0.00000 -0.35779 0.00000 -0.53015 27 4ZZ 0.00000 0.00000 -0.57313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.61217 0.00000 29 4XZ 0.02663 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.02663 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.54042 1.54042 1.94253 1.94253 2.39579 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11486 2 2S 0.00000 0.00000 0.00000 0.00000 0.07168 3 2PX -0.27686 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.27686 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.13354 6 3S 0.00000 0.00000 0.00000 0.00000 0.14988 7 3PX 0.13520 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.13520 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21987 10 4XX 0.00000 0.00000 0.00000 -0.63343 -0.71058 11 4YY 0.00000 0.00000 0.00000 0.63343 -0.71058 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.98641 13 4XY 0.00000 0.00000 -0.73142 0.00000 0.00000 14 4XZ 0.62785 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.62785 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02517 17 2S 0.00000 0.00000 0.00000 0.00000 -0.75006 18 2PX -0.18012 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.18012 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70900 21 3S 0.00000 0.00000 0.00000 0.00000 0.59043 22 3PX -0.05717 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.05717 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50966 25 4XX 0.00000 0.00000 0.00000 0.69854 -0.27887 26 4YY 0.00000 0.00000 0.00000 -0.69854 -0.27887 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05779 28 4XY 0.00000 0.00000 0.80661 0.00000 0.00000 29 4XZ -0.57753 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.57753 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.59905 2.59905 2.94965 3.67315 3.90055 1 1 C 1S 0.00000 0.00000 -0.12031 -0.02168 -0.45279 2 2S 0.00000 0.00000 -1.69695 -0.13849 3.01643 3 2PX 0.34938 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.34938 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -1.55298 0.05325 -0.38322 6 3S 0.00000 0.00000 -1.41203 -2.07150 0.46830 7 3PX 0.31119 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.31119 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.78284 -1.22547 -0.15063 10 4XX 0.00000 0.00000 0.31456 0.03802 -1.65962 11 4YY 0.00000 0.00000 0.31456 0.03802 -1.65962 12 4ZZ 0.00000 0.00000 -0.76319 0.08274 -2.12686 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 1.06916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.06916 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.03550 -0.53079 0.00329 17 2S 0.00000 0.00000 -0.52967 -0.20874 0.18551 18 2PX -0.06711 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.06711 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 -0.49231 0.25513 -0.32537 21 3S 0.00000 0.00000 3.02344 5.82708 0.32583 22 3PX -0.54562 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.54562 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.88214 -1.19748 -0.37218 25 4XX 0.00000 0.00000 -0.66261 -1.82490 -0.02984 26 4YY 0.00000 0.00000 -0.66261 -1.82490 -0.02984 27 4ZZ 0.00000 0.00000 1.62791 -1.55566 0.23991 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 1.09014 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 1.09014 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.11662 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.05797 -0.07990 0.00000 0.00000 0.51303 6 3S -0.25845 0.49872 0.00000 0.00000 -0.47850 7 3PX 0.00000 0.00000 0.08036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08036 0.00000 9 3PZ 0.04985 -0.09160 0.00000 0.00000 0.11405 10 4XX -0.01326 -0.01577 0.00000 0.00000 -0.01760 11 4YY -0.01326 -0.01577 0.00000 0.00000 -0.01760 12 4ZZ -0.00799 -0.01564 0.00000 0.00000 0.05103 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.02487 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02487 0.00000 16 2 O 1S 0.01120 -0.01350 0.00000 0.00000 -0.07247 17 2S -0.02015 0.02066 0.00000 0.00000 0.17082 18 2PX 0.00000 0.00000 0.35620 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.35620 0.00000 20 2PZ 0.09158 -0.21892 0.00000 0.00000 -0.43713 21 3S 0.03109 -0.11191 0.00000 0.00000 0.05970 22 3PX 0.00000 0.00000 0.21420 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21420 0.00000 24 3PZ 0.03567 -0.07536 0.00000 0.00000 -0.20054 25 4XX 0.00250 -0.00365 0.00000 0.00000 -0.00369 26 4YY 0.00250 -0.00365 0.00000 0.00000 -0.00369 27 4ZZ -0.01268 0.02332 0.00000 0.00000 0.01822 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.02125 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.02125 0.00000 6 7 8 9 10 6 3S 0.87627 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ -0.18049 0.00000 0.00000 0.03970 10 4XX -0.00121 0.00000 0.00000 -0.00050 0.00162 11 4YY -0.00121 0.00000 0.00000 -0.00050 0.00162 12 4ZZ -0.05504 0.00000 0.00000 0.01163 -0.00152 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.01004 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01004 0.00000 0.00000 16 2 O 1S 0.03983 0.00000 0.00000 -0.00451 0.00645 17 2S -0.12420 0.00000 0.00000 0.00450 -0.01393 18 2PX 0.00000 0.14382 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.14382 0.00000 0.00000 20 2PZ 0.10985 0.00000 0.00000 -0.05980 0.02368 21 3S -0.17387 0.00000 0.00000 0.00241 -0.00473 22 3PX 0.00000 0.08649 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.08649 0.00000 0.00000 24 3PZ 0.07451 0.00000 0.00000 -0.03370 0.00929 25 4XX -0.00074 0.00000 0.00000 0.00010 0.00033 26 4YY -0.00074 0.00000 0.00000 0.00010 0.00033 27 4ZZ 0.01015 0.00000 0.00000 0.00036 -0.00148 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00858 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00858 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00152 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00645 -0.01676 0.00000 0.00000 0.00000 17 2S -0.01393 0.03375 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04451 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04451 20 2PZ 0.02368 -0.02946 0.00000 0.00000 0.00000 21 3S -0.00473 0.02792 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.02676 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.02676 24 3PZ 0.00929 -0.01264 0.00000 0.00000 0.00000 25 4XX 0.00033 -0.00038 0.00000 0.00000 0.00000 26 4YY 0.00033 -0.00038 0.00000 0.00000 0.00000 27 4ZZ -0.00148 0.00077 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00266 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00266 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.18988 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ -0.03863 0.07460 0.00000 0.00000 0.70452 21 3S -0.22291 0.55568 0.00000 0.00000 0.31053 22 3PX 0.00000 0.00000 0.38335 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.38335 0.00000 24 3PZ -0.03766 0.07307 0.00000 0.00000 0.32550 25 4XX -0.01420 -0.00468 0.00000 0.00000 0.00474 26 4YY -0.01420 -0.00468 0.00000 0.00000 0.00474 27 4ZZ -0.01083 -0.00865 0.00000 0.00000 -0.04278 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.03804 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.03804 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.17799 0.00000 0.00000 0.15461 25 4XX -0.00255 0.00000 0.00000 0.00175 0.00022 26 4YY -0.00255 0.00000 0.00000 0.00175 0.00022 27 4ZZ -0.02444 0.00000 0.00000 -0.01939 -0.00019 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.02288 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02288 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00019 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07734 2 2S -0.02555 0.43584 3 2PX 0.00000 0.00000 0.19903 4 2PY 0.00000 0.00000 0.00000 0.19903 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.51303 6 3S -0.04762 0.40510 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04579 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04579 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06498 10 4XX -0.00105 -0.01120 0.00000 0.00000 0.00000 11 4YY -0.00105 -0.01120 0.00000 0.00000 0.00000 12 4ZZ -0.00063 -0.01111 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00039 0.00000 0.00000 -0.00413 17 2S -0.00027 0.00438 0.00000 0.00000 0.05531 18 2PX 0.00000 0.00000 0.04087 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.04087 0.00000 20 2PZ -0.00281 0.05185 0.00000 0.00000 0.13315 21 3S 0.00243 -0.04663 0.00000 0.00000 0.02118 22 3PX 0.00000 0.00000 0.06800 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06800 0.00000 24 3PZ -0.00588 0.04551 0.00000 0.00000 0.04675 25 4XX 0.00001 -0.00061 0.00000 0.00000 -0.00082 26 4YY 0.00001 -0.00061 0.00000 0.00000 -0.00082 27 4ZZ -0.00169 0.01069 0.00000 0.00000 0.00847 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00639 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00639 0.00000 6 7 8 9 10 6 3S 0.87627 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 9 3PZ 0.00000 0.00000 0.00000 0.03970 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00162 11 4YY -0.00076 0.00000 0.00000 0.00000 0.00054 12 4ZZ -0.03467 0.00000 0.00000 0.00000 -0.00051 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 0.00222 0.00000 0.00000 -0.00044 0.00001 17 2S -0.03917 0.00000 0.00000 0.00213 -0.00099 18 2PX 0.00000 0.02457 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02457 0.00000 0.00000 20 2PZ -0.01657 0.00000 0.00000 0.00362 -0.00218 21 3S -0.10324 0.00000 0.00000 0.00155 -0.00130 22 3PX 0.00000 0.04997 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04997 0.00000 0.00000 24 3PZ -0.03802 0.00000 0.00000 -0.00077 -0.00427 25 4XX -0.00025 0.00000 0.00000 0.00005 0.00005 26 4YY -0.00025 0.00000 0.00000 0.00005 0.00002 27 4ZZ 0.00427 0.00000 0.00000 0.00015 -0.00036 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00051 0.00598 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00311 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00311 16 2 O 1S 0.00001 -0.00142 0.00000 0.00000 0.00000 17 2S -0.00099 0.01396 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00990 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00990 20 2PZ -0.00218 0.01172 0.00000 0.00000 0.00000 21 3S -0.00130 0.01251 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00718 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00718 24 3PZ -0.00427 0.00554 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 26 4YY 0.00005 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00036 0.00038 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00113 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 17 18 19 20 16 2 O 1S 2.07991 17 2S -0.04437 0.53784 18 2PX 0.00000 0.00000 0.63747 19 2PY 0.00000 0.00000 0.00000 0.63747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.70452 21 3S -0.03729 0.42434 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19226 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.19226 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.16324 25 4XX -0.00048 -0.00256 0.00000 0.00000 0.00000 26 4YY -0.00048 -0.00256 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00473 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.66240 22 3PX 0.00000 0.23053 23 3PY 0.00000 0.00000 0.23053 24 3PZ 0.00000 0.00000 0.00000 0.15461 25 4XX -0.00178 0.00000 0.00000 0.00000 0.00022 26 4YY -0.00178 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01708 0.00000 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00022 27 4ZZ -0.00006 0.00304 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00227 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00227 Gross orbital populations: 1 1 1 C 1S 1.99324 2 2S 0.84607 3 2PX 0.36008 4 2PY 0.36008 5 2PZ 0.83709 6 3S 1.00654 7 3PX 0.15428 8 3PY 0.15428 9 3PZ 0.11102 10 4XX -0.02039 11 4YY -0.02039 12 4ZZ 0.00105 13 4XY 0.00000 14 4XZ 0.02132 15 4YZ 0.02132 16 2 O 1S 1.99279 17 2S 0.94232 18 2PX 0.90507 19 2PY 0.90507 20 2PZ 1.04436 21 3S 0.91401 22 3PX 0.54795 23 3PY 0.54795 24 3PZ 0.36246 25 4XX -0.00623 26 4YY -0.00623 27 4ZZ 0.00228 28 4XY 0.00000 29 4XZ 0.01130 30 4YZ 0.01130 Condensed to atoms (all electrons): 1 2 1 C 5.251715 0.573909 2 O 0.573909 7.600467 Mulliken charges: 1 1 C 0.174376 2 O -0.174376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174376 2 O -0.174376 APT charges: 1 1 C 0.223145 2 O -0.223145 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.223145 2 O -0.223145 Electronic spatial extent (au): = 39.4004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3622 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4990 YYZZ= -6.4990 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232152802404D+01 E-N=-3.103255858930D+02 KE= 1.123290342233D+02 Symmetry A1 KE= 1.042143806629D+02 Symmetry A2 KE= 1.100672506162D-50 Symmetry B1 KE= 4.057326780164D+00 Symmetry B2 KE= 4.057326780164D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.258055 29.028256 2 O -10.304333 15.884165 3 O -1.157900 2.883863 4 O -0.570043 2.660392 5 O -0.467425 2.028663 6 O -0.467425 2.028663 7 O -0.371452 1.650515 8 V -0.021776 1.825948 9 V -0.021776 1.825948 10 V 0.262410 1.175357 11 V 0.511736 1.937609 12 V 0.511736 1.937609 13 V 0.575209 1.929632 14 V 0.749227 3.121985 15 V 0.799537 3.048527 16 V 0.916331 3.373114 17 V 0.916331 3.373114 18 V 1.371663 2.587739 19 V 1.479064 2.600448 20 V 1.479064 2.600448 21 V 1.540420 2.905048 22 V 1.540420 2.905048 23 V 1.942531 3.074626 24 V 1.942531 3.074626 25 V 2.395790 4.728364 26 V 2.599047 3.880860 27 V 2.599047 3.880860 28 V 2.949647 5.333591 29 V 3.673150 10.337705 30 V 3.900550 9.742034 Total kinetic energy from orbitals= 1.123290342233D+02 Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.607 Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.210 ******************************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: Title Card Required Storage needed: 2904 in NPA, 3709 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99982 -10.16975 2 C 1 S Val( 2S) 1.66517 -0.45230 3 C 1 S Ryd( 3S) 0.01976 0.77214 4 C 1 S Ryd( 4S) 0.00006 3.77601 5 C 1 px Val( 2p) 0.46235 -0.09533 6 C 1 px Ryd( 3p) 0.00002 0.50622 7 C 1 py Val( 2p) 0.46235 -0.09533 8 C 1 py Ryd( 3p) 0.00002 0.50622 9 C 1 pz Val( 2p) 0.86672 0.08578 10 C 1 pz Ryd( 3p) 0.01141 0.57528 11 C 1 dxy Ryd( 3d) 0.00000 1.72087 12 C 1 dxz Ryd( 3d) 0.00201 2.32037 13 C 1 dyz Ryd( 3d) 0.00201 2.32037 14 C 1 dx2y2 Ryd( 3d) 0.00000 1.72087 15 C 1 dz2 Ryd( 3d) 0.00201 2.49427 16 O 2 S Cor( 1S) 1.99983 -18.99797 17 O 2 S Val( 2S) 1.73885 -1.01701 18 O 2 S Ryd( 3S) 0.00518 1.76710 19 O 2 S Ryd( 4S) 0.00014 3.08998 20 O 2 px Val( 2p) 1.52910 -0.35042 21 O 2 px Ryd( 3p) 0.00003 0.91041 22 O 2 py Val( 2p) 1.52910 -0.35042 23 O 2 py Ryd( 3p) 0.00003 0.91041 24 O 2 pz Val( 2p) 1.67617 -0.42221 25 O 2 pz Ryd( 3p) 0.00101 1.07651 26 O 2 dxy Ryd( 3d) 0.00000 1.70072 27 O 2 dxz Ryd( 3d) 0.00648 1.78708 28 O 2 dyz Ryd( 3d) 0.00648 1.78708 29 O 2 dx2y2 Ryd( 3d) 0.00000 1.70072 30 O 2 dz2 Ryd( 3d) 0.01389 2.43757 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.50628 1.99982 3.45660 0.03730 5.49372 O 2 -0.50628 1.99983 6.47322 0.03323 8.50628 ======================================================================= * Total * 0.00000 3.99965 9.92982 0.07053 14.00000 Natural Population -------------------------------------------------------- Core 3.99965 ( 99.9912% of 4) Valence 9.92982 ( 99.2982% of 10) Natural Minimal Basis 13.92947 ( 99.4962% of 14) Natural Rydberg Basis 0.07053 ( 0.5038% of 14) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.67)2p( 1.79)3S( 0.02)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.74)2p( 4.73)3S( 0.01)3d( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 13.99082 0.00918 2 3 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99965 ( 99.991% of 4) Valence Lewis 9.99117 ( 99.912% of 10) ================== ============================ Total Lewis 13.99082 ( 99.934% of 14) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 14) Rydberg non-Lewis 0.00918 ( 0.066% of 14) ================== ============================ Total non-Lewis 0.00918 ( 0.066% of 14) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) C 1 - O 2 ( 27.97%) 0.5288* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) 0.0000 0.4683 -0.1695 0.0033 0.0000 0.0000 0.0000 0.0000 0.8613 -0.0861 0.0000 0.0000 0.0000 0.0000 0.0517 ( 72.03%) 0.8487* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 0.0000 0.6740 -0.0448 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.7319 0.0182 0.0000 0.0000 0.0000 0.0000 0.0880 2. (2.00000) BD ( 2) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) C 1 - O 2 ( 23.22%) 0.4819* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0072 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 ( 76.78%) 0.8762* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0650 0.0000 0.0000 4. (1.99982) 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 5. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99838) LP ( 1) C 1 s( 77.25%)p 0.29( 22.73%)d 0.00( 0.02%) -0.0001 0.8785 0.0251 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0357 0.0000 0.0000 0.0000 0.0000 -0.0158 7. (1.99279) LP ( 1) O 2 s( 54.50%)p 0.83( 45.39%)d 0.00( 0.11%) -0.0002 0.7377 0.0296 0.0016 0.0000 0.0000 0.0000 0.0000 0.6737 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0327 8. (0.00737) RY*( 1) C 1 s( 34.22%)p 1.92( 65.78%)d 0.00( 0.00%) 0.0000 0.0929 0.5719 0.0805 0.0000 0.0000 0.0000 0.0000 0.1417 0.7985 0.0000 0.0000 0.0000 0.0000 -0.0017 9. (0.00002) RY*( 2) C 1 s( 63.77%)p 0.57( 36.23%)d 0.00( 0.00%) 10. (0.00001) RY*( 3) C 1 s( 0.92%)p 0.32( 0.30%)d99.99( 98.79%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.00( 0.05%)d 0.01( 0.92%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 15. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 16. (0.00000) RY*( 9) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 18. (0.00173) RY*( 1) O 2 s( 37.60%)p 0.75( 28.31%)d 0.91( 34.08%) 0.0000 0.0336 0.5611 -0.2452 0.0000 0.0000 0.0000 0.0000 -0.0858 -0.5252 0.0000 0.0000 0.0000 0.0000 -0.5838 19. (0.00004) RY*( 2) O 2 s( 65.63%)p 0.44( 28.65%)d 0.09( 5.72%) 20. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 5) O 2 s( 92.45%)p 0.06( 5.83%)d 0.02( 1.72%) 23. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 25. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 26. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10) O 2 s( 4.19%)p 9.12( 38.22%)d13.75( 57.60%) 28. (0.00000) BD*( 1) C 1 - O 2 ( 72.03%) 0.8487* C 1 s( 24.81%)p 3.02( 74.92%)d 0.01( 0.27%) ( 27.97%) -0.5288* O 2 s( 45.63%)p 1.17( 53.60%)d 0.02( 0.77%) 29. (0.00000) BD*( 2) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 30. (0.00000) BD*( 3) C 1 - O 2 ( 76.78%) 0.8762* C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) ( 23.22%) -0.4819* O 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 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 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 8. RY*( 1) C 1 0.78 1.93 0.035 4. CR ( 1) C 1 / 18. RY*( 1) O 2 1.16 12.01 0.105 5. CR ( 1) O 2 / 8. RY*( 1) C 1 3.96 19.71 0.250 6. LP ( 1) C 1 / 18. RY*( 1) O 2 2.92 2.33 0.074 7. LP ( 1) O 2 / 8. RY*( 1) C 1 8.73 1.49 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CO) 1. BD ( 1) C 1 - O 2 2.00000 -1.21546 8(g) 2. BD ( 2) C 1 - O 2 2.00000 -0.46743 3. BD ( 3) C 1 - O 2 2.00000 -0.46743 4. CR ( 1) C 1 1.99982 -10.16992 18(v) 5. CR ( 1) O 2 1.99983 -18.99872 8(v) 6. LP ( 1) C 1 1.99838 -0.49151 18(v) 7. LP ( 1) O 2 1.99279 -0.77436 8(v) 8. RY*( 1) C 1 0.00737 0.71293 9. RY*( 2) C 1 0.00002 0.73107 10. RY*( 3) C 1 0.00001 2.52716 11. RY*( 4) C 1 0.00000 0.50786 12. RY*( 5) C 1 0.00000 3.54897 13. RY*( 6) C 1 0.00000 1.72087 14. RY*( 7) C 1 0.00000 2.31070 15. RY*( 8) C 1 0.00000 2.31070 16. RY*( 9) C 1 0.00000 1.72087 17. RY*( 10) C 1 0.00000 0.50786 18. RY*( 1) O 2 0.00173 1.84157 19. RY*( 2) O 2 0.00004 2.00215 20. RY*( 3) O 2 0.00000 0.91074 21. RY*( 4) O 2 0.00000 0.91074 22. RY*( 5) O 2 0.00000 1.95330 23. RY*( 6) O 2 0.00000 1.70072 24. RY*( 7) O 2 0.00000 1.78881 25. RY*( 8) O 2 0.00000 1.78881 26. RY*( 9) O 2 0.00000 1.70072 27. RY*( 10) O 2 0.00001 2.56866 28. BD*( 1) C 1 - O 2 0.00000 0.77957 29. BD*( 2) C 1 - O 2 0.00000 0.02765 30. BD*( 3) C 1 - O 2 0.00000 0.02765 ------------------------------- Total Lewis 13.99082 ( 99.9344%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00918 ( 0.0656%) ------------------------------- Total unit 1 14.00000 (100.0000%) Charge unit 1 0.00000 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 --- -1.9770 -1.9770 0.0006 0.0018 0.0018 2209.0367 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3747768 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 SG Frequencies -- 2209.0367 Red. masses -- 13.4388 Frc consts -- 38.6380 IR Inten -- 67.9588 Atom AN X Y Z 1 6 0.00 0.00 0.80 2 8 0.00 0.00 -0.60 ------------------- - 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 Molecular mass: 27.99491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 31.70434 31.70434 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.73192 Rotational constant (GHZ): 56.924114 Zero-point vibrational energy 13213.0 (Joules/Mol) 3.15798 (Kcal/Mol) Vibrational temperatures: 3178.31 (Kelvin) Zero-point correction= 0.005033 (Hartree/Particle) Thermal correction to Energy= 0.007393 Thermal correction to Enthalpy= 0.008337 Thermal correction to Gibbs Free Energy= -0.014106 Sum of electronic and zero-point Energies= -113.304421 Sum of electronic and thermal Energies= -113.302060 Sum of electronic and thermal Enthalpies= -113.301116 Sum of electronic and thermal Free Energies= -113.323559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.639 4.973 47.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.312 Vibrational 3.158 0.005 0.001 Q Log10(Q) Ln(Q) Total Bot 0.307780D+07 6.488240 14.939725 Total V=0 0.635405D+09 8.803050 20.269773 Vib (Bot) 0.484395D-02 -2.314800 -5.330024 Vib (V=0) 0.100002D+01 0.000010 0.000023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582202D+07 6.765074 15.577158 Rotational 0.109136D+03 2.037966 4.692591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000040 0.000000000 0.000000000 2 8 0.000000040 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000040 RMS 0.000000023 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000040 RMS 0.000000040 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 R1 1.26614 ITU= 0 Eigenvalues --- 1.26614 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15039 0.00000 0.00000 0.00000 0.00000 2.15039 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-6.433359D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-010|Freq|RB3LYP|6-31G(d,p)|C1O1|RJ218|1 5-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,-0.6288678296,-1.48491958,0 .26241133|O,0.5090697696,-1.48491958,0.26241133||Version=EM64W-G09RevD .01|State=1-SG|HF=-113.3094531|RMSD=7.715e-010|RMSF=2.330e-008|ZeroPoi nt=0.0050326|Thermal=0.0073933|Dipole=0.0235582,0.,0.|DipoleDeriv=0.69 13359,0.,0.,0.,-0.0109508,0.,0.,0.,-0.0109508,-0.6913359,0.,0.,0.,0.01 09508,0.,0.,0.,0.0109508|Polar=12.6067224,0.,7.9806987,0.,0.,7.9806987 |PG=C*V [C*(C1O1)]|NImag=0||1.26613886,0.,-0.00000101,0.,0.,-0.0000010 1,-1.26613886,0.,0.,1.26613886,0.,0.00000101,0.,0.,-0.00000101,0.,0.,0 .00000101,0.,0.,-0.00000101||0.00000004,0.,0.,-0.00000004,0.,0.|||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 11:15:16 2019.