Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/mo/co2-2.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/mo/co2-2.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-35214.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 35215. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 16-Nov-2016 ****************************************** %chk=co2-2.chk ------------------------------------------------- # opt hf/3-21g geom=connectivity pop=full gfprint ------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----- co2-2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78149 1.1912 0. O -2.03989 1.1912 0. O 0.47691 1.1912 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 estimate D2E/DX2 ! ! R2 R(1,3) 1.2584 estimate D2E/DX2 ! ! A1 L(2,1,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-3,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.781487 1.191199 0.000000 2 8 0 -2.039887 1.191199 0.000000 3 8 0 0.476913 1.191199 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.258400 0.000000 3 O 1.258400 2.516800 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.258400 3 8 0 0.000000 0.000000 -1.258400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.9762622 9.9762622 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 0.000000000000 0.000000000000 0.000000000000 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 0.000000000000 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 4 S 3 bf 10 - 10 0.000000000000 0.000000000000 2.378031365623 0.3220370000D+03 0.5923939339D-01 0.4843080000D+02 0.3514999608D+00 0.1042060000D+02 0.7076579210D+00 Atom O2 Shell 5 SP 2 bf 11 - 14 0.000000000000 0.000000000000 2.378031365623 0.7402940000D+01 -0.4044535832D+00 0.2445861070D+00 0.1576200000D+01 0.1221561761D+01 0.8539553735D+00 Atom O2 Shell 6 SP 1 bf 15 - 18 0.000000000000 0.000000000000 2.378031365623 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 7 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.378031365623 0.3220370000D+03 0.5923939339D-01 0.4843080000D+02 0.3514999608D+00 0.1042060000D+02 0.7076579210D+00 Atom O3 Shell 8 SP 2 bf 20 - 23 0.000000000000 0.000000000000 -2.378031365623 0.7402940000D+01 -0.4044535832D+00 0.2445861070D+00 0.1576200000D+01 0.1221561761D+01 0.8539553735D+00 Atom O3 Shell 9 SP 1 bf 24 - 27 0.000000000000 0.000000000000 -2.378031365623 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 45 primitive gaussians, 27 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.8260352031 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 27 RedAO= T EigKep= 4.14D-02 NBF= 8 0 2 2 0 7 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 8 0 2 2 0 7 4 4 ExpMin= 1.96D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=899272. 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(RHF) = -186.524654659 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -20.57640 -20.57479 -11.45811 -1.48636 -1.44186 Alpha occ. eigenvalues -- -0.78173 -0.69666 -0.67737 -0.67737 -0.51585 Alpha occ. eigenvalues -- -0.51585 Alpha virt. eigenvalues -- 0.13584 0.13584 0.22991 0.68522 0.86045 Alpha virt. eigenvalues -- 0.86045 0.98639 1.18586 1.71786 1.71786 Alpha virt. eigenvalues -- 1.82599 1.90222 1.91413 1.91413 3.16224 Alpha virt. eigenvalues -- 3.91775 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -20.57640 -20.57479 -11.45811 -1.48636 -1.44186 1 1 C 1S 0.00000 0.00018 0.98609 -0.14318 0.00000 2 2S 0.00000 0.00132 0.08807 0.17607 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00518 0.00000 0.00000 0.00000 0.24813 6 3S 0.00000 0.01852 -0.02379 0.11892 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.04190 0.00000 0.00000 0.00000 -0.05728 10 2 O 1S 0.69604 0.69537 0.00007 -0.14795 -0.16074 11 2S 0.07336 0.06795 0.00078 0.14142 0.15420 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ -0.00346 -0.00340 0.00007 -0.08201 -0.08094 15 3S -0.05268 -0.02783 0.00027 0.45064 0.52586 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.01484 0.00822 0.00452 -0.10269 -0.09307 19 3 O 1S -0.69604 0.69537 0.00007 -0.14795 0.16074 20 2S -0.07336 0.06795 0.00078 0.14142 -0.15420 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00346 0.00340 -0.00007 0.08201 -0.08094 24 3S 0.05268 -0.02783 0.00027 0.45064 -0.52586 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.01484 -0.00822 -0.00452 0.10269 -0.09307 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.78173 -0.69666 -0.67737 -0.67737 -0.51585 1 1 C 1S 0.15432 0.00000 0.00000 0.00000 0.00000 2 2S -0.22840 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.29744 0.00000 4 2PY 0.00000 0.00000 0.29744 0.00000 0.00000 5 2PZ 0.00000 0.36529 0.00000 0.00000 0.00000 6 3S -0.34285 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.26833 0.00000 8 3PY 0.00000 0.00000 0.26833 0.00000 0.00000 9 3PZ 0.00000 0.00337 0.00000 0.00000 0.00000 10 2 O 1S -0.10081 0.07428 0.00000 0.00000 0.00000 11 2S 0.10159 -0.07422 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.29271 0.00000 13 2PY 0.00000 0.00000 0.29271 0.00000 0.36823 14 2PZ 0.24059 -0.30228 0.00000 0.00000 0.00000 15 3S 0.41217 -0.28237 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.29092 0.00000 17 3PY 0.00000 0.00000 0.29092 0.00000 0.44979 18 3PZ 0.23173 -0.30068 0.00000 0.00000 0.00000 19 3 O 1S -0.10081 -0.07428 0.00000 0.00000 0.00000 20 2S 0.10159 0.07422 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.29271 0.00000 22 2PY 0.00000 0.00000 0.29271 0.00000 -0.36823 23 2PZ -0.24059 -0.30228 0.00000 0.00000 0.00000 24 3S 0.41217 0.28237 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 0.29092 0.00000 26 3PY 0.00000 0.00000 0.29092 0.00000 -0.44979 27 3PZ -0.23173 -0.30068 0.00000 0.00000 0.00000 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.51585 0.13584 0.13584 0.22991 0.68522 1 1 C 1S 0.00000 0.00000 0.00000 -0.13819 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00031 0.00000 3 2PX 0.00000 0.46934 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.46934 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02927 6 3S 0.00000 0.00000 0.00000 1.59058 0.00000 7 3PX 0.00000 0.66656 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.66656 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 2.88905 10 2 O 1S 0.00000 0.00000 0.00000 0.07537 0.11154 11 2S 0.00000 0.00000 0.00000 -0.05164 -0.03222 12 2PX 0.36823 -0.26811 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.26811 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.28155 0.02754 15 3S 0.00000 0.00000 0.00000 -0.61727 -1.74799 16 3PX 0.44979 -0.40973 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.40973 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.56399 0.65528 19 3 O 1S 0.00000 0.00000 0.00000 0.07537 -0.11154 20 2S 0.00000 0.00000 0.00000 -0.05164 0.03222 21 2PX -0.36823 -0.26811 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.26811 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 -0.28155 0.02754 24 3S 0.00000 0.00000 0.00000 -0.61727 1.74799 25 3PX -0.44979 -0.40973 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.40973 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 -0.56399 0.65528 16 17 18 19 20 (PIU)--V (PIU)--V (SGU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.86045 0.86045 0.98639 1.18586 1.71786 1 1 C 1S 0.00000 0.00000 0.00000 0.09715 0.00000 2 2S 0.00000 0.00000 0.00000 -1.51064 0.00000 3 2PX -1.04289 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.04289 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 1.20677 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 1.53044 0.00000 7 3PX 1.13723 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.13723 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.26815 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.05867 -0.00075 0.00000 11 2S 0.00000 0.00000 -0.08169 0.00889 0.00000 12 2PX -0.05523 0.00000 0.00000 0.00000 0.72993 13 2PY 0.00000 -0.05523 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.26020 -0.22630 0.00000 15 3S 0.00000 0.00000 -0.16404 -0.28403 0.00000 16 3PX -0.15550 0.00000 0.00000 0.00000 -0.68992 17 3PY 0.00000 -0.15550 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.42199 0.07779 0.00000 19 3 O 1S 0.00000 0.00000 -0.05867 -0.00075 0.00000 20 2S 0.00000 0.00000 0.08169 0.00889 0.00000 21 2PX -0.05523 0.00000 0.00000 0.00000 -0.72993 22 2PY 0.00000 -0.05523 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.26020 0.22630 0.00000 24 3S 0.00000 0.00000 0.16404 -0.28403 0.00000 25 3PX -0.15550 0.00000 0.00000 0.00000 0.68992 26 3PY 0.00000 -0.15550 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.42199 -0.07779 0.00000 21 22 23 24 25 (PIG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 1.71786 1.82599 1.90222 1.91413 1.91413 1 1 C 1S 0.00000 0.00000 0.02607 0.00000 0.00000 2 2S 0.00000 0.00000 0.53923 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.03862 4 2PY 0.00000 0.00000 0.00000 0.03862 0.00000 5 2PZ 0.00000 0.30291 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.26845 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.54163 8 3PY 0.00000 0.00000 0.00000 -0.54163 0.00000 9 3PZ 0.00000 0.18482 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.02956 0.04574 0.00000 0.00000 11 2S 0.00000 -0.09147 -0.22794 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 -0.73079 13 2PY 0.72993 0.00000 0.00000 -0.73079 0.00000 14 2PZ 0.00000 -0.72058 -0.68321 0.00000 0.00000 15 3S 0.00000 -0.13835 -0.00293 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.87758 17 3PY -0.68992 0.00000 0.00000 0.87758 0.00000 18 3PZ 0.00000 0.89521 0.89452 0.00000 0.00000 19 3 O 1S 0.00000 -0.02956 0.04574 0.00000 0.00000 20 2S 0.00000 0.09147 -0.22794 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 -0.73079 22 2PY -0.72993 0.00000 0.00000 -0.73079 0.00000 23 2PZ 0.00000 -0.72058 0.68321 0.00000 0.00000 24 3S 0.00000 0.13835 -0.00293 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.87758 26 3PY 0.68992 0.00000 0.00000 0.87758 0.00000 27 3PZ 0.00000 0.89521 -0.89452 0.00000 0.00000 26 27 (SGG)--V (SGU)--V Eigenvalues -- 3.16224 3.91775 1 1 C 1S 0.00478 0.00000 2 2S -0.21011 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 -0.44834 6 3S -1.14585 0.00000 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 -2.41200 10 2 O 1S 0.05301 0.00873 11 2S -1.15030 -1.36559 12 2PX 0.00000 0.00000 13 2PY 0.00000 0.00000 14 2PZ 0.24150 0.13999 15 3S 1.45638 2.78965 16 3PX 0.00000 0.00000 17 3PY 0.00000 0.00000 18 3PZ -0.64545 -0.92081 19 3 O 1S 0.05301 -0.00873 20 2S -1.15030 1.36559 21 2PX 0.00000 0.00000 22 2PY 0.00000 0.00000 23 2PZ -0.24150 0.13999 24 3S 1.45638 -2.78965 25 3PX 0.00000 0.00000 26 3PY 0.00000 0.00000 27 3PZ 0.64545 -0.92081 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03338 2 2S 0.05277 0.18185 3 2PX 0.00000 0.00000 0.17694 4 2PY 0.00000 0.00000 0.00000 0.17694 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39006 6 3S -0.18678 0.19435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15963 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15963 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02553 10 2 O 1S 0.01165 -0.00420 0.00000 0.00000 -0.01829 11 2S -0.00757 0.00371 0.00000 0.00000 0.02306 12 2PX 0.00000 0.00000 0.17413 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.17413 0.00000 14 2PZ 0.09788 -0.13878 0.00000 0.00000 -0.26104 15 3S -0.00131 -0.02961 0.00000 0.00000 0.05413 16 3PX 0.00000 0.00000 0.17306 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.17306 0.00000 18 3PZ 0.10984 -0.14120 0.00000 0.00000 -0.26570 19 3 O 1S 0.01165 -0.00420 0.00000 0.00000 0.01829 20 2S -0.00757 0.00371 0.00000 0.00000 -0.02306 21 2PX 0.00000 0.00000 0.17413 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.17413 0.00000 23 2PZ -0.09788 0.13878 0.00000 0.00000 -0.26104 24 3S -0.00131 -0.02961 0.00000 0.00000 -0.05413 25 3PX 0.00000 0.00000 0.17306 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.17306 0.00000 27 3PZ -0.10984 0.14120 0.00000 0.00000 -0.26570 6 7 8 9 10 6 3S 0.26519 7 3PX 0.00000 0.14401 8 3PY 0.00000 0.00000 0.14401 9 3PZ 0.00000 0.00000 0.00000 0.01009 10 2 O 1S 0.05969 0.00000 0.00000 0.07724 2.06284 11 2S -0.03354 0.00000 0.00000 -0.01202 0.07368 12 2PX 0.00000 0.15709 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.15709 0.00000 0.00000 14 2PZ -0.18461 0.00000 0.00000 0.00695 -0.05267 15 3S -0.17648 0.00000 0.00000 -0.06656 -0.53950 16 3PX 0.00000 0.15613 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.15613 0.00000 0.00000 18 3PZ -0.18323 0.00000 0.00000 0.00988 0.00101 19 3 O 1S 0.05969 0.00000 0.00000 -0.07724 -0.00047 20 2S -0.03354 0.00000 0.00000 0.01202 -0.00935 21 2PX 0.00000 0.15709 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.15709 0.00000 0.00000 23 2PZ 0.18461 0.00000 0.00000 0.00695 0.00526 24 3S -0.17648 0.00000 0.00000 0.06656 0.02918 25 3PX 0.00000 0.15613 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.15613 0.00000 0.00000 27 3PZ 0.18323 0.00000 0.00000 0.00988 0.01081 11 12 13 14 15 11 2S 0.13921 12 2PX 0.00000 0.44256 13 2PY 0.00000 0.00000 0.44256 14 2PZ 0.04463 0.00000 0.00000 0.32512 15 3S 0.40378 0.00000 0.00000 0.21055 1.46553 16 3PX 0.00000 0.50157 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.50157 0.00000 0.00000 18 3PZ 0.03727 0.00000 0.00000 0.32504 0.16838 19 3 O 1S -0.00935 0.00000 0.00000 -0.00526 0.02918 20 2S 0.00054 0.00000 0.00000 0.00582 0.01106 21 2PX 0.00000 -0.09983 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.09983 0.00000 0.00000 23 2PZ -0.00582 0.00000 0.00000 0.06662 -0.03865 24 3S 0.01106 0.00000 0.00000 0.03865 0.02941 25 3PX 0.00000 -0.16094 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.16094 0.00000 0.00000 27 3PZ -0.00105 0.00000 0.00000 0.06845 -0.02765 16 17 18 19 20 16 3PX 0.57389 17 3PY 0.00000 0.57389 18 3PZ 0.00000 0.00000 0.32724 19 3 O 1S 0.00000 0.00000 -0.01081 2.06284 20 2S 0.00000 0.00000 0.00105 0.07368 0.13921 21 2PX -0.16094 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.16094 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.06845 0.05267 -0.04463 24 3S 0.00000 0.00000 0.02765 -0.53950 0.40378 25 3PX -0.23535 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.23535 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.06992 -0.00101 -0.03727 21 22 23 24 25 21 2PX 0.44256 22 2PY 0.00000 0.44256 23 2PZ 0.00000 0.00000 0.32512 24 3S 0.00000 0.00000 -0.21055 1.46553 25 3PX 0.50157 0.00000 0.00000 0.00000 0.57389 26 3PY 0.00000 0.50157 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.32504 -0.16838 0.00000 26 27 26 3PY 0.57389 27 3PZ 0.00000 0.32724 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03338 2 2S 0.01010 0.18185 3 2PX 0.00000 0.00000 0.17694 4 2PY 0.00000 0.00000 0.00000 0.17694 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39006 6 3S -0.03368 0.14797 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08444 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08444 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01350 10 2 O 1S 0.00000 -0.00003 0.00000 0.00000 -0.00031 11 2S -0.00001 0.00025 0.00000 0.00000 0.00308 12 2PX 0.00000 0.00000 0.00610 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00610 0.00000 14 2PZ -0.00021 0.01387 0.00000 0.00000 0.04551 15 3S -0.00005 -0.00712 0.00000 0.00000 0.01460 16 3PX 0.00000 0.00000 0.03212 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.03212 0.00000 18 3PZ -0.01152 0.06401 0.00000 0.00000 0.09336 19 3 O 1S 0.00000 -0.00003 0.00000 0.00000 -0.00031 20 2S -0.00001 0.00025 0.00000 0.00000 0.00308 21 2PX 0.00000 0.00000 0.00610 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00610 0.00000 23 2PZ -0.00021 0.01387 0.00000 0.00000 0.04551 24 3S -0.00005 -0.00712 0.00000 0.00000 0.01460 25 3PX 0.00000 0.00000 0.03212 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.03212 0.00000 27 3PZ -0.01152 0.06401 0.00000 0.00000 0.09336 6 7 8 9 10 6 3S 0.26519 7 3PX 0.00000 0.14401 8 3PY 0.00000 0.00000 0.14401 9 3PZ 0.00000 0.00000 0.00000 0.01009 10 2 O 1S 0.00232 0.00000 0.00000 0.00620 2.06284 11 2S -0.00677 0.00000 0.00000 -0.00449 0.01542 12 2PX 0.00000 0.01634 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.01634 0.00000 0.00000 14 2PZ 0.02020 0.00000 0.00000 -0.00071 0.00000 15 3S -0.07901 0.00000 0.00000 -0.04115 -0.09877 16 3PX 0.00000 0.06640 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.06640 0.00000 0.00000 18 3PZ 0.08202 0.00000 0.00000 -0.00191 0.00000 19 3 O 1S 0.00232 0.00000 0.00000 0.00620 0.00000 20 2S -0.00677 0.00000 0.00000 -0.00449 0.00000 21 2PX 0.00000 0.01634 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.01634 0.00000 0.00000 23 2PZ 0.02020 0.00000 0.00000 -0.00071 0.00000 24 3S -0.07901 0.00000 0.00000 -0.04115 0.00000 25 3PX 0.00000 0.06640 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.06640 0.00000 0.00000 27 3PZ 0.08202 0.00000 0.00000 -0.00191 0.00000 11 12 13 14 15 11 2S 0.13921 12 2PX 0.00000 0.44256 13 2PY 0.00000 0.00000 0.44256 14 2PZ 0.00000 0.00000 0.00000 0.32512 15 3S 0.29880 0.00000 0.00000 0.00000 1.46553 16 3PX 0.00000 0.25017 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.25017 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.16212 0.00000 19 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00001 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 24 3S 0.00001 0.00000 0.00000 -0.00006 0.00043 25 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 -0.00045 -0.00117 16 17 18 19 20 16 3PX 0.57389 17 3PY 0.00000 0.57389 18 3PZ 0.00000 0.00000 0.32724 19 3 O 1S 0.00000 0.00000 0.00000 2.06284 20 2S 0.00000 0.00000 0.00000 0.01542 0.13921 21 2PX -0.00008 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.00008 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 -0.00045 0.00000 0.00000 24 3S 0.00000 0.00000 -0.00117 -0.09877 0.29880 25 3PX -0.00344 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00344 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 -0.00761 0.00000 0.00000 21 22 23 24 25 21 2PX 0.44256 22 2PY 0.00000 0.44256 23 2PZ 0.00000 0.00000 0.32512 24 3S 0.00000 0.00000 0.00000 1.46553 25 3PX 0.25017 0.00000 0.00000 0.00000 0.57389 26 3PY 0.00000 0.25017 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.16212 0.00000 0.00000 26 27 26 3PY 0.57389 27 3PZ 0.00000 0.32724 Gross orbital populations: 1 1 1 C 1S 1.98622 2 2S 0.48190 3 2PX 0.33781 4 2PY 0.33781 5 2PZ 0.68905 6 3S 0.41698 7 3PX 0.39392 8 3PY 0.39392 9 3PZ -0.08751 10 2 O 1S 1.98767 11 2S 0.44550 12 2PX 0.71508 13 2PY 0.71508 14 2PZ 0.56540 15 3S 1.55204 16 3PX 0.91906 17 3PY 0.91906 18 3PZ 0.70608 19 3 O 1S 1.98767 20 2S 0.44550 21 2PX 0.71508 22 2PY 0.71508 23 2PZ 0.56540 24 3S 1.55204 25 3PX 0.91906 26 3PY 0.91906 27 3PZ 0.70608 Condensed to atoms (all electrons): 1 2 3 1 C 4.081992 0.434054 0.434054 2 O 0.434054 8.108625 -0.017729 3 O 0.434054 -0.017729 8.108625 Mulliken charges: 1 1 C 1.049900 2 O -0.524950 3 O -0.524950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.049900 2 O -0.524950 3 O -0.524950 Electronic spatial extent (au): = 128.9109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8249 YY= -14.8249 ZZ= -22.0402 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4051 YY= 2.4051 ZZ= -4.8102 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.2280 YYYY= -10.2280 ZZZZ= -120.1573 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4093 XXZZ= -20.4665 YYZZ= -20.4665 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.382603520305D+01 E-N=-5.470917438293D+02 KE= 1.851950867700D+02 Symmetry AG KE= 1.002543489940D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 4.676458715359D+00 Symmetry B3G KE= 4.676458715359D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.851409308360D+01 Symmetry B2U KE= 3.536863630826D+00 Symmetry B3U KE= 3.536863630826D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -20.576398 28.939647 2 (SGG)--O -20.574794 28.934031 3 (SGG)--O -11.458106 15.875125 4 (SGG)--O -1.486361 2.651078 5 (SGU)--O -1.441863 2.797211 6 (SGG)--O -0.781733 2.666941 7 (SGU)--O -0.696662 2.520189 8 (PIU)--O -0.677373 1.768432 9 (PIU)--O -0.677373 1.768432 10 (PIG)--O -0.515850 2.338229 11 (PIG)--O -0.515850 2.338229 12 (PIU)--V 0.135843 2.144727 13 (PIU)--V 0.135843 2.144727 14 (SGG)--V 0.229905 2.551011 15 (SGU)--V 0.685217 1.793754 16 (PIU)--V 0.860453 2.468644 17 (PIU)--V 0.860453 2.468644 18 (SGU)--V 0.986393 4.335823 19 (SGG)--V 1.185858 3.403678 20 (PIG)--V 1.717860 5.064596 21 (PIG)--V 1.717860 5.064596 22 (SGU)--V 1.825989 5.028517 23 (SGG)--V 1.902217 4.974740 24 (PIU)--V 1.914125 5.055251 25 (PIU)--V 1.914125 5.055251 26 (SGG)--V 3.162242 6.545142 27 (SGU)--V 3.917747 6.853127 Total kinetic energy from orbitals= 1.851950867700D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.166675716 0.000000000 0.000000000 3 8 -0.166675716 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.166675716 RMS 0.078571686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166675716 RMS 0.117857529 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.80209 R2 0.00000 0.80209 A1 0.00000 0.00000 0.03565 A2 0.00000 0.00000 0.00000 0.03565 ITU= 0 Eigenvalues --- 0.03565 0.03565 0.80209 0.80209 RFO step: Lambda=-6.41418680D-02 EMin= 3.56487685D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13605806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.10D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.16668 0.00000 -0.19242 -0.19242 2.18562 R2 2.37803 -0.16668 0.00000 -0.19242 -0.19242 2.18562 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.166676 0.000450 NO RMS Force 0.117858 0.000300 NO Maximum Displacement 0.192415 0.001800 NO RMS Displacement 0.136058 0.001200 NO Predicted change in Energy=-3.444570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781487 1.191199 0.000000 2 8 0 -1.938065 1.191199 0.000000 3 8 0 0.375091 1.191199 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.156578 0.000000 3 O 1.156578 2.313157 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.156578 3 8 0 0.000000 0.000000 -1.156578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.8101443 11.8101443 Standard basis: 3-21G (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 45 primitive gaussians, 27 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.5647193309 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 27 RedAO= T EigKep= 3.51D-02 NBF= 8 0 2 2 0 7 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 8 0 2 2 0 7 4 4 Initial guess from the checkpoint file: "co2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.96D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=899332. 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(RHF) = -186.561254553 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.001902619 0.000000000 0.000000000 3 8 -0.001902619 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902619 RMS 0.000896903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001902619 RMS 0.001345355 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= -3.66D-02 DEPred=-3.44D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1635D-01 Trust test= 1.06D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.82921 R2 0.02713 0.82921 A1 0.00000 0.00000 0.03565 A2 0.00000 0.00000 0.00000 0.03565 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.03565 0.80209 0.85634 RFO step: Lambda= 0.00000000D+00 EMin= 3.56487685D-02 Quartic linear search produced a step of 0.00811. Iteration 1 RMS(Cart)= 0.00110331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18562 -0.00190 -0.00156 0.00000 -0.00156 2.18406 R2 2.18562 -0.00190 -0.00156 0.00000 -0.00156 2.18406 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.001560 0.001800 YES RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-3.852537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781487 1.191199 0.000000 2 8 0 -1.937240 1.191199 0.000000 3 8 0 0.374266 1.191199 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.155753 0.000000 3 O 1.155753 2.311505 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.155753 3 8 0 0.000000 0.000000 -1.155753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.8270250 11.8270250 Standard basis: 3-21G (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 45 primitive gaussians, 27 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.6065587140 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 27 RedAO= T EigKep= 3.51D-02 NBF= 8 0 2 2 0 7 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 8 0 2 2 0 7 4 4 Initial guess from the checkpoint file: "co2-2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=899332. 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(RHF) = -186.561257499 A.U. after 8 cycles NFock= 8 Conv=0.76D-09 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 -0.000016694 0.000000000 0.000000000 3 8 0.000016694 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016694 RMS 0.000007870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016694 RMS 0.000011805 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.95D-06 DEPred=-3.85D-06 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-03 DXNew= 8.4853D-01 6.6199D-03 Trust test= 7.65D-01 RLast= 2.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.01608 R2 0.21400 1.01608 A1 0.00000 0.00000 0.03565 A2 0.00000 0.00000 0.00000 0.03565 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.03565 0.80209 1.23008 RFO step: Lambda= 0.00000000D+00 EMin= 3.56487685D-02 Quartic linear search produced a step of -0.00867. Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18406 0.00002 0.00001 0.00000 0.00001 2.18407 R2 2.18406 0.00002 0.00001 0.00000 0.00001 2.18407 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.265633D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1558 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1558 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781487 1.191199 0.000000 2 8 0 -1.937240 1.191199 0.000000 3 8 0 0.374266 1.191199 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.155753 0.000000 3 O 1.155753 2.311505 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.155753 3 8 0 0.000000 0.000000 -1.155753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.8270250 11.8270250 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -20.55917 -20.55782 -11.42218 -1.54912 -1.50329 Alpha occ. eigenvalues -- -0.77199 -0.72223 -0.72223 -0.72212 -0.52149 Alpha occ. eigenvalues -- -0.52149 Alpha virt. eigenvalues -- 0.21105 0.21105 0.29423 0.67026 0.84710 Alpha virt. eigenvalues -- 0.84710 1.21382 1.27683 1.73529 1.73529 Alpha virt. eigenvalues -- 1.82492 1.84839 1.95013 1.95013 3.33196 Alpha virt. eigenvalues -- 3.93673 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -20.55917 -20.55782 -11.42218 -1.54912 -1.50329 1 1 C 1S 0.00000 0.00091 0.98591 -0.16387 0.00000 2 2S 0.00000 0.00289 0.09097 0.18962 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00555 0.00000 0.00000 0.00000 0.29851 6 3S 0.00000 0.02442 -0.02148 0.07173 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.04483 0.00000 0.00000 0.00000 -0.07016 10 2 O 1S 0.69605 0.69546 -0.00008 -0.14605 -0.15781 11 2S 0.07410 0.06946 0.00047 0.13911 0.15221 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ -0.00324 -0.00372 0.00074 -0.10195 -0.10177 15 3S -0.05722 -0.03247 -0.00149 0.44375 0.49700 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.01408 0.01038 0.00623 -0.11453 -0.08798 19 3 O 1S -0.69605 0.69546 -0.00008 -0.14605 0.15781 20 2S -0.07410 0.06946 0.00047 0.13911 -0.15221 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00324 0.00372 -0.00074 0.10195 -0.10177 24 3S 0.05722 -0.03247 -0.00149 0.44375 -0.49700 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.01408 -0.01038 -0.00623 0.11453 -0.08798 6 7 8 9 10 (SGG)--O (PIU)--O (PIU)--O (SGU)--O (PIG)--O Eigenvalues -- -0.77199 -0.72223 -0.72223 -0.72212 -0.52149 1 1 C 1S 0.14023 0.00000 0.00000 0.00000 0.00000 2 2S -0.21801 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.32486 0.00000 0.00000 4 2PY 0.00000 0.32486 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.35752 0.00000 6 3S -0.24533 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.24887 0.00000 0.00000 8 3PY 0.00000 0.24887 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.04498 0.00000 10 2 O 1S -0.10111 0.00000 0.00000 0.07869 0.00000 11 2S 0.09723 0.00000 0.00000 -0.07506 0.00000 12 2PX 0.00000 0.00000 0.28817 0.00000 0.00000 13 2PY 0.00000 0.28817 0.00000 0.00000 0.36878 14 2PZ 0.26713 0.00000 0.00000 -0.31118 0.00000 15 3S 0.41505 0.00000 0.00000 -0.30142 0.00000 16 3PX 0.00000 0.00000 0.27394 0.00000 0.00000 17 3PY 0.00000 0.27394 0.00000 0.00000 0.45176 18 3PZ 0.25151 0.00000 0.00000 -0.28450 0.00000 19 3 O 1S -0.10111 0.00000 0.00000 -0.07869 0.00000 20 2S 0.09723 0.00000 0.00000 0.07506 0.00000 21 2PX 0.00000 0.00000 0.28817 0.00000 0.00000 22 2PY 0.00000 0.28817 0.00000 0.00000 -0.36878 23 2PZ -0.26713 0.00000 0.00000 -0.31118 0.00000 24 3S 0.41505 0.00000 0.00000 0.30142 0.00000 25 3PX 0.00000 0.00000 0.27394 0.00000 0.00000 26 3PY 0.00000 0.27394 0.00000 0.00000 -0.45176 27 3PZ -0.25151 0.00000 0.00000 -0.28450 0.00000 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.52149 0.21105 0.21105 0.29423 0.67026 1 1 C 1S 0.00000 0.00000 0.00000 -0.11429 0.00000 2 2S 0.00000 0.00000 0.00000 -0.06990 0.00000 3 2PX 0.00000 0.46348 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.46348 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09616 6 3S 0.00000 0.00000 0.00000 1.95284 0.00000 7 3PX 0.00000 0.73946 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.73946 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 3.03112 10 2 O 1S 0.00000 0.00000 0.00000 0.08706 0.10459 11 2S 0.00000 0.00000 0.00000 -0.05676 -0.00865 12 2PX 0.36878 -0.27970 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.27970 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.24183 -0.03654 15 3S 0.00000 0.00000 0.00000 -0.81239 -1.91719 16 3PX 0.45176 -0.46496 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.46496 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.56739 0.50170 19 3 O 1S 0.00000 0.00000 0.00000 0.08706 -0.10459 20 2S 0.00000 0.00000 0.00000 -0.05676 0.00865 21 2PX -0.36878 -0.27970 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.27970 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 -0.24183 -0.03654 24 3S 0.00000 0.00000 0.00000 -0.81239 1.91719 25 3PX -0.45176 -0.46496 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.46496 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 -0.56739 0.50170 16 17 18 19 20 (PIU)--V (PIU)--V (SGU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.84710 0.84710 1.21382 1.27683 1.73529 1 1 C 1S 0.00000 0.00000 0.00000 -0.11237 0.00000 2 2S 0.00000 0.00000 0.00000 1.52289 0.00000 3 2PX -1.03448 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -1.03448 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 1.33621 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -1.26464 0.00000 7 3PX 1.15196 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.15196 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.33688 0.00000 0.00000 10 2 O 1S 0.00000 0.00000 0.08774 0.01925 0.00000 11 2S 0.00000 0.00000 -0.09241 -0.02411 0.00000 12 2PX -0.04368 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.04368 0.00000 0.00000 0.73121 14 2PZ 0.00000 0.00000 0.15769 0.28742 0.00000 15 3S 0.00000 0.00000 -0.67671 0.16372 0.00000 16 3PX -0.15084 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.15084 0.00000 0.00000 -0.69721 18 3PZ 0.00000 0.00000 0.76343 0.04956 0.00000 19 3 O 1S 0.00000 0.00000 -0.08774 0.01925 0.00000 20 2S 0.00000 0.00000 0.09241 -0.02411 0.00000 21 2PX -0.04368 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.04368 0.00000 0.00000 -0.73121 23 2PZ 0.00000 0.00000 0.15769 -0.28742 0.00000 24 3S 0.00000 0.00000 0.67671 0.16372 0.00000 25 3PX -0.15084 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.15084 0.00000 0.00000 0.69721 27 3PZ 0.00000 0.00000 0.76343 -0.04956 0.00000 21 22 23 24 25 (PIG)--V (SGU)--V (SGG)--V (PIU)--V (PIU)--V Eigenvalues -- 1.73529 1.82492 1.84839 1.95013 1.95013 1 1 C 1S 0.00000 0.00000 0.06044 0.00000 0.00000 2 2S 0.00000 0.00000 0.64107 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.02514 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.02514 5 2PZ 0.00000 0.02575 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.42430 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.63808 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.63808 9 3PZ 0.00000 0.09113 0.00000 0.00000 0.00000 10 2 O 1S 0.00000 0.00964 0.05250 0.00000 0.00000 11 2S 0.00000 -0.00703 -0.18970 0.00000 0.00000 12 2PX 0.73121 0.00000 0.00000 -0.73363 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 -0.73363 14 2PZ 0.00000 -0.75318 -0.66671 0.00000 0.00000 15 3S 0.00000 -0.09346 -0.15257 0.00000 0.00000 16 3PX -0.69721 0.00000 0.00000 0.93469 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.93469 18 3PZ 0.00000 0.80679 0.97977 0.00000 0.00000 19 3 O 1S 0.00000 -0.00964 0.05250 0.00000 0.00000 20 2S 0.00000 0.00703 -0.18970 0.00000 0.00000 21 2PX -0.73121 0.00000 0.00000 -0.73363 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 -0.73363 23 2PZ 0.00000 -0.75318 0.66671 0.00000 0.00000 24 3S 0.00000 0.09346 -0.15257 0.00000 0.00000 25 3PX 0.69721 0.00000 0.00000 0.93469 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.93469 27 3PZ 0.00000 0.80679 -0.97977 0.00000 0.00000 26 27 (SGG)--V (SGU)--V Eigenvalues -- 3.33196 3.93673 1 1 C 1S -0.03914 0.00000 2 2S -0.35915 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 -0.52652 6 3S -1.46193 0.00000 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 -2.58438 10 2 O 1S 0.04089 0.00326 11 2S -1.20522 -1.39237 12 2PX 0.00000 0.00000 13 2PY 0.00000 0.00000 14 2PZ 0.21698 0.06595 15 3S 1.71952 3.07590 16 3PX 0.00000 0.00000 17 3PY 0.00000 0.00000 18 3PZ -0.76092 -0.85608 19 3 O 1S 0.04089 -0.00326 20 2S -1.20522 1.39237 21 2PX 0.00000 0.00000 22 2PY 0.00000 0.00000 23 2PZ -0.21698 0.06595 24 3S 1.71952 -3.07590 25 3PX 0.00000 0.00000 26 3PY 0.00000 0.00000 27 3PZ 0.76092 -0.85608 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.03709 2 2S 0.05609 0.18353 3 2PX 0.00000 0.00000 0.21107 4 2PY 0.00000 0.00000 0.00000 0.21107 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43392 6 3S -0.13462 0.13040 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16169 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16169 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07355 10 2 O 1S 0.02062 -0.00729 0.00000 0.00000 -0.03023 11 2S -0.01728 0.01085 0.00000 0.00000 0.03802 12 2PX 0.00000 0.00000 0.18723 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.18723 0.00000 14 2PZ 0.10978 -0.15502 0.00000 0.00000 -0.28330 15 3S -0.03203 -0.01314 0.00000 0.00000 0.08056 16 3PX 0.00000 0.00000 0.17799 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.17799 0.00000 18 3PZ 0.12039 -0.15190 0.00000 0.00000 -0.25580 19 3 O 1S 0.02062 -0.00729 0.00000 0.00000 0.03023 20 2S -0.01728 0.01085 0.00000 0.00000 -0.03802 21 2PX 0.00000 0.00000 0.18723 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.18723 0.00000 23 2PZ -0.10978 0.15502 0.00000 0.00000 -0.28330 24 3S -0.03203 -0.01314 0.00000 0.00000 -0.08056 25 3PX 0.00000 0.00000 0.17799 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.17799 0.00000 27 3PZ -0.12039 0.15190 0.00000 0.00000 -0.25580 6 7 8 9 10 6 3S 0.13278 7 3PX 0.00000 0.12387 8 3PY 0.00000 0.00000 0.12387 9 3PZ 0.00000 0.00000 0.00000 0.01791 10 2 O 1S 0.06263 0.00000 0.00000 0.07747 2.06161 11 2S -0.02438 0.00000 0.00000 -0.00796 0.07962 12 2PX 0.00000 0.14343 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.14343 0.00000 0.00000 14 2PZ -0.14591 0.00000 0.00000 0.04198 -0.05078 15 3S -0.14151 0.00000 0.00000 -0.04776 -0.54267 16 3PX 0.00000 0.13635 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.13635 0.00000 0.00000 18 3PZ -0.13960 0.00000 0.00000 0.03920 -0.00038 19 3 O 1S 0.06263 0.00000 0.00000 -0.07747 -0.00071 20 2S -0.02438 0.00000 0.00000 0.00796 -0.00697 21 2PX 0.00000 0.14343 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.14343 0.00000 0.00000 23 2PZ 0.14591 0.00000 0.00000 0.04198 0.00805 24 3S -0.14151 0.00000 0.00000 0.04776 0.02523 25 3PX 0.00000 0.13635 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.13635 0.00000 0.00000 27 3PZ 0.13960 0.00000 0.00000 0.03920 0.00557 11 12 13 14 15 11 2S 0.13584 12 2PX 0.00000 0.43808 13 2PY 0.00000 0.00000 0.43808 14 2PZ 0.03832 0.00000 0.00000 0.37793 15 3S 0.38772 0.00000 0.00000 0.21831 1.42274 16 3PX 0.00000 0.49108 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.49108 0.00000 0.00000 18 3PZ 0.03651 0.00000 0.00000 0.35253 0.18889 19 3 O 1S -0.00697 0.00000 0.00000 -0.00805 0.02523 20 2S -0.00132 0.00000 0.00000 0.00781 0.01159 21 2PX 0.00000 -0.10592 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.10592 0.00000 0.00000 23 2PZ -0.00781 0.00000 0.00000 0.05086 -0.04470 24 3S 0.01159 0.00000 0.00000 0.04470 0.05821 25 3PX 0.00000 -0.17532 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.17532 0.00000 0.00000 27 3PZ -0.00048 0.00000 0.00000 0.03722 -0.02401 16 17 18 19 20 16 3PX 0.55827 17 3PY 0.00000 0.55827 18 3PZ 0.00000 0.00000 0.33080 19 3 O 1S 0.00000 0.00000 -0.00557 2.06161 20 2S 0.00000 0.00000 0.00048 0.07962 0.13584 21 2PX -0.17532 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.17532 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.03722 0.05078 -0.03832 24 3S 0.00000 0.00000 0.02401 -0.54267 0.38772 25 3PX -0.25809 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.25809 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.02471 0.00038 -0.03651 21 22 23 24 25 21 2PX 0.43808 22 2PY 0.00000 0.43808 23 2PZ 0.00000 0.00000 0.37793 24 3S 0.00000 0.00000 -0.21831 1.42274 25 3PX 0.49108 0.00000 0.00000 0.00000 0.55827 26 3PY 0.00000 0.49108 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.35253 -0.18889 0.00000 26 27 26 3PY 0.55827 27 3PZ 0.00000 0.33080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.03709 2 2S 0.01074 0.18353 3 2PX 0.00000 0.00000 0.21107 4 2PY 0.00000 0.00000 0.00000 0.21107 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43392 6 3S -0.02427 0.09928 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08553 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08553 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03891 10 2 O 1S 0.00000 -0.00008 0.00000 0.00000 -0.00089 11 2S -0.00003 0.00113 0.00000 0.00000 0.00733 12 2PX 0.00000 0.00000 0.01049 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.01049 0.00000 14 2PZ -0.00066 0.02225 0.00000 0.00000 0.06480 15 3S -0.00167 -0.00391 0.00000 0.00000 0.02503 16 3PX 0.00000 0.00000 0.04143 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.04143 0.00000 18 3PZ -0.01585 0.07807 0.00000 0.00000 0.08596 19 3 O 1S 0.00000 -0.00008 0.00000 0.00000 -0.00089 20 2S -0.00003 0.00113 0.00000 0.00000 0.00733 21 2PX 0.00000 0.00000 0.01049 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.01049 0.00000 23 2PZ -0.00066 0.02225 0.00000 0.00000 0.06480 24 3S -0.00167 -0.00391 0.00000 0.00000 0.02503 25 3PX 0.00000 0.00000 0.04143 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.04143 0.00000 27 3PZ -0.01585 0.07807 0.00000 0.00000 0.08596 6 7 8 9 10 6 3S 0.13278 7 3PX 0.00000 0.12387 8 3PY 0.00000 0.00000 0.12387 9 3PZ 0.00000 0.00000 0.00000 0.01791 10 2 O 1S 0.00288 0.00000 0.00000 0.00678 2.06161 11 2S -0.00573 0.00000 0.00000 -0.00318 0.01666 12 2PX 0.00000 0.01741 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.01741 0.00000 0.00000 14 2PZ 0.01712 0.00000 0.00000 -0.00341 0.00000 15 3S -0.07098 0.00000 0.00000 -0.03039 -0.09936 16 3PX 0.00000 0.06498 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.06498 0.00000 0.00000 18 3PZ 0.06430 0.00000 0.00000 -0.00422 0.00000 19 3 O 1S 0.00288 0.00000 0.00000 0.00678 0.00000 20 2S -0.00573 0.00000 0.00000 -0.00318 0.00000 21 2PX 0.00000 0.01741 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.01741 0.00000 0.00000 23 2PZ 0.01712 0.00000 0.00000 -0.00341 0.00000 24 3S -0.07098 0.00000 0.00000 -0.03039 0.00000 25 3PX 0.00000 0.06498 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.06498 0.00000 0.00000 27 3PZ 0.06430 0.00000 0.00000 -0.00422 0.00001 11 12 13 14 15 11 2S 0.13584 12 2PX 0.00000 0.43808 13 2PY 0.00000 0.00000 0.43808 14 2PZ 0.00000 0.00000 0.00000 0.37793 15 3S 0.28692 0.00000 0.00000 0.00000 1.42274 16 3PX 0.00000 0.24494 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.24494 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.17583 0.00000 19 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00003 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 24 3S 0.00003 0.00000 0.00000 -0.00018 0.00165 25 3PX 0.00000 -0.00026 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.00026 0.00000 0.00000 27 3PZ -0.00001 0.00000 0.00000 -0.00059 -0.00181 16 17 18 19 20 16 3PX 0.55827 17 3PY 0.00000 0.55827 18 3PZ 0.00000 0.00000 0.33080 19 3 O 1S 0.00000 0.00000 0.00001 2.06161 20 2S 0.00000 0.00000 -0.00001 0.01666 0.13584 21 2PX -0.00026 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.00026 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 -0.00059 0.00000 0.00000 24 3S 0.00000 0.00000 -0.00181 -0.09936 0.28692 25 3PX -0.00730 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00730 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 -0.00429 0.00000 0.00000 21 22 23 24 25 21 2PX 0.43808 22 2PY 0.00000 0.43808 23 2PZ 0.00000 0.00000 0.37793 24 3S 0.00000 0.00000 0.00000 1.42274 25 3PX 0.24494 0.00000 0.00000 0.00000 0.55827 26 3PY 0.00000 0.24494 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.17583 0.00000 0.00000 26 27 26 3PY 0.55827 27 3PZ 0.00000 0.33080 Gross orbital populations: 1 1 1 C 1S 1.98712 2 2S 0.48847 3 2PX 0.40043 4 2PY 0.40043 5 2PZ 0.75947 6 3S 0.22296 7 3PX 0.37418 8 3PY 0.37418 9 3PZ -0.08985 10 2 O 1S 1.98760 11 2S 0.43895 12 2PX 0.71066 13 2PY 0.71066 14 2PZ 0.65309 15 3S 1.52807 16 3PX 0.90204 17 3PY 0.90204 18 3PZ 0.70820 19 3 O 1S 1.98760 20 2S 0.43895 21 2PX 0.71066 22 2PY 0.71066 23 2PZ 0.65309 24 3S 1.52807 25 3PX 0.90204 26 3PY 0.90204 27 3PZ 0.70820 Condensed to atoms (all electrons): 1 2 3 1 C 3.910913 0.503241 0.503241 2 O 0.503241 8.061470 -0.023407 3 O 0.503241 -0.023407 8.061470 Mulliken charges: 1 1 C 1.082606 2 O -0.541303 3 O -0.541303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.082606 2 O -0.541303 3 O -0.541303 Electronic spatial extent (au): = 113.6353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3715 YY= -14.3715 ZZ= -21.4452 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3579 YY= 2.3579 ZZ= -4.7158 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6351 YYYY= -9.6351 ZZZZ= -103.2688 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2117 XXZZ= -17.5691 YYZZ= -17.5691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.860655871398D+01 E-N=-5.572039350785D+02 KE= 1.860145570937D+02 Symmetry AG KE= 1.006593010940D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 4.701429493103D+00 Symmetry B3G KE= 4.701429493103D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 6.886190397313D+01 Symmetry B2U KE= 3.545246520173D+00 Symmetry B3U KE= 3.545246520173D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -20.559166 28.933646 2 (SGG)--O -20.557815 28.928207 3 (SGG)--O -11.422182 15.861132 4 (SGG)--O -1.549117 2.786585 5 (SGU)--O -1.503288 2.877043 6 (SGG)--O -0.771991 2.753727 7 (PIU)--O -0.722234 1.772623 8 (PIU)--O -0.722234 1.772623 9 (SGU)--O -0.722118 2.620263 10 (PIG)--O -0.521491 2.350715 11 (PIG)--O -0.521491 2.350715 12 (PIU)--V 0.211049 2.236237 13 (PIU)--V 0.211049 2.236237 14 (SGG)--V 0.294229 2.280887 15 (SGU)--V 0.670256 1.596548 16 (PIU)--V 0.847104 2.423914 17 (PIU)--V 0.847104 2.423914 18 (SGU)--V 1.213818 4.511389 19 (SGG)--V 1.276835 3.957011 20 (PIG)--V 1.735292 5.083169 21 (PIG)--V 1.735292 5.083169 22 (SGU)--V 1.824923 5.347725 23 (SGG)--V 1.848389 4.779322 24 (PIU)--V 1.950127 5.076845 25 (PIU)--V 1.950127 5.076845 26 (SGG)--V 3.331961 6.540908 27 (SGU)--V 3.936731 6.799491 Total kinetic energy from orbitals= 1.860145570937D+02 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\C1O2\FREDZIEGLER\16-Nov-2016\0\\# opt hf/3-21g geom=connectivity pop=full gfprint\\co2-2\\0,1\C,-0.78148 707,1.19119877,0.\O,-1.9372396715,1.19119877,0.\O,0.3742655315,1.19119 877,0.\\Version=EM64M-G09RevD.01\State=1-SGG\HF=-186.5612575\RMSD=7.59 5e-10\RMSF=7.870e-06\Dipole=0.,0.,0.\Quadrupole=-3.5061132,1.7530566,1 .7530566,0.,0.,0.\PG=D*H [O(C1),C*(O1.O1)]\\@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 20:20:00 2016.