Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\opb16\1styearlab\OPB16_HCO2H_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42415 1.62539 0. H -2.49415 1.62539 0. O -0.79711 2.71644 0. O -0.7116 0.38556 0. H -1.33652 -0.3432 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.2584 estimate D2E/DX2 ! ! R3 R(1,4) 1.43 estimate D2E/DX2 ! ! R4 R(4,5) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2269 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,5) -0.0011 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9989 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 21 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424149 1.625387 0.000000 2 1 0 -2.494149 1.625387 0.000000 3 8 0 -0.797108 2.716437 0.000000 4 8 0 -0.711603 0.385557 0.000000 5 1 0 -1.336517 -0.343196 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 O 1.258400 2.017508 0.000000 4 O 1.430000 2.171324 2.332448 0.000000 5 H 1.970533 2.283732 3.106819 0.960000 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141015 0.402426 -0.000001 2 1 0 0.165899 1.472137 -0.000001 3 8 0 1.217187 -0.249819 -0.000001 4 8 0 -1.115051 -0.281093 -0.000001 5 1 0 -1.829074 0.360601 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4342124 10.7142701 9.4265804 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 98 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 67.0982404735 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 55 RedAO= T EigKep= 6.86D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 ExpMin= 1.61D-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. Keep R1 ints in memory in canonical form, NReq=2090604. 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) = -189.742222888 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21003 -19.15811 -10.33993 -1.08184 -1.01024 Alpha occ. eigenvalues -- -0.64331 -0.57532 -0.44592 -0.42477 -0.40462 Alpha occ. eigenvalues -- -0.32264 -0.28565 Alpha virt. eigenvalues -- -0.02830 0.05411 0.10491 0.23403 0.25151 Alpha virt. eigenvalues -- 0.51238 0.53156 0.60500 0.64744 0.76372 Alpha virt. eigenvalues -- 0.82467 0.86313 0.89650 0.93871 0.97892 Alpha virt. eigenvalues -- 1.06149 1.13471 1.33142 1.33446 1.41039 Alpha virt. eigenvalues -- 1.41902 1.57948 1.65228 1.78070 1.79254 Alpha virt. eigenvalues -- 1.80897 1.96501 2.03163 2.12225 2.33145 Alpha virt. eigenvalues -- 2.37112 2.47034 2.52110 2.63363 2.67650 Alpha virt. eigenvalues -- 2.75690 2.91349 3.01001 3.32513 3.51526 Alpha virt. eigenvalues -- 3.75123 3.84842 4.25457 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21003 -19.15811 -10.33993 -1.08184 -1.01024 1 1 C 1S 0.00000 0.00002 0.99288 -0.10271 -0.06656 2 2S 0.00018 0.00060 0.04722 0.20295 0.13771 3 2PX -0.00030 0.00010 -0.00028 -0.02088 0.20096 4 2PY -0.00023 -0.00007 -0.00047 -0.07575 -0.06186 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00184 -0.00260 -0.00622 0.04945 0.04834 7 3PX 0.00052 -0.00160 0.00051 -0.00460 -0.00467 8 3PY 0.00140 0.00146 -0.00214 0.03695 0.00613 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00018 -0.00046 -0.00844 0.01589 0.00169 11 4YY 0.00008 -0.00014 -0.00882 -0.01023 -0.00450 12 4ZZ 0.00005 0.00000 -0.00961 -0.01649 -0.01114 13 4XY 0.00019 0.00031 -0.00018 0.00146 -0.02692 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 H 1S -0.00005 0.00000 -0.00043 0.03196 0.02072 17 2S -0.00041 -0.00042 0.00271 -0.01411 -0.00305 18 3PX -0.00002 -0.00001 0.00001 -0.00085 0.00263 19 3PY 0.00003 0.00006 0.00008 -0.00662 -0.00386 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 O 1S -0.00004 0.99284 -0.00012 -0.08830 -0.17644 22 2S -0.00009 0.02582 0.00019 0.19129 0.39183 23 2PX 0.00000 -0.00092 0.00001 -0.07220 -0.11083 24 2PY 0.00002 0.00055 -0.00003 0.03589 0.07382 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00095 0.01211 -0.00138 0.19082 0.35808 27 3PX -0.00034 -0.00101 0.00136 -0.03619 -0.03646 28 3PY -0.00007 0.00051 -0.00042 0.01077 0.02666 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00010 -0.00762 -0.00027 0.00613 0.00341 31 4YY -0.00012 -0.00780 0.00008 -0.00462 -0.00230 32 4ZZ -0.00002 -0.00790 0.00022 -0.00366 -0.00459 33 4XY -0.00002 -0.00017 0.00018 -0.00549 -0.00914 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 O 1S 0.99281 -0.00001 -0.00001 -0.17743 0.10936 37 2S 0.02598 -0.00006 0.00027 0.39183 -0.24631 38 2PX -0.00015 0.00000 -0.00004 0.02309 0.03026 39 2PY 0.00108 0.00002 -0.00007 0.09545 -0.06187 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.01157 0.00050 -0.00070 0.37871 -0.23561 42 3PX 0.00045 0.00017 -0.00093 0.03097 0.00755 43 3PY 0.00011 -0.00011 -0.00037 0.04015 -0.02703 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XX -0.00789 -0.00014 -0.00053 0.00713 0.00299 46 4YY -0.00791 -0.00005 -0.00003 0.00054 -0.00210 47 4ZZ -0.00794 -0.00005 0.00030 -0.00872 0.00354 48 4XY -0.00016 0.00004 -0.00036 0.00652 0.00108 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00024 0.00006 0.00004 0.12154 -0.09170 52 2S -0.00123 -0.00024 0.00041 0.00886 -0.01439 53 3PX -0.00025 -0.00005 0.00022 0.01588 -0.01157 54 3PY 0.00013 -0.00007 0.00008 -0.01235 0.00864 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.64331 -0.57532 -0.44592 -0.42477 -0.40462 1 1 C 1S -0.14855 0.02535 0.03354 0.00000 -0.02644 2 2S 0.32773 -0.05110 -0.09575 0.00000 0.07235 3 2PX -0.13831 -0.13452 -0.32557 0.00000 -0.01439 4 2PY 0.13781 -0.33150 0.11506 -0.00001 -0.24289 5 2PZ 0.00000 0.00000 0.00000 0.34679 -0.00001 6 3S 0.26095 -0.03930 -0.06597 0.00000 0.00699 7 3PX -0.04976 -0.00892 -0.10286 0.00000 -0.06820 8 3PY 0.06169 -0.09704 0.03618 0.00000 0.00205 9 3PZ 0.00000 0.00000 0.00000 0.19827 -0.00001 10 4XX -0.01541 0.00761 0.00798 0.00000 0.01239 11 4YY 0.00226 -0.00017 0.00275 0.00000 -0.02002 12 4ZZ -0.01368 -0.00018 0.00315 0.00000 -0.00389 13 4XY 0.01483 0.01505 0.01110 0.00000 -0.01496 14 4XZ 0.00000 0.00000 0.00000 -0.00048 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01354 0.00000 16 2 H 1S 0.19499 -0.18940 0.02263 -0.00001 -0.13737 17 2S 0.08030 -0.11912 0.03467 -0.00001 -0.16292 18 3PX -0.00301 -0.00108 -0.00499 0.00000 0.00027 19 3PY -0.01230 0.00898 -0.00006 0.00000 0.00201 20 3PZ 0.00000 0.00000 0.00000 0.00686 0.00000 21 3 O 1S 0.08117 0.00031 -0.08835 0.00000 0.02408 22 2S -0.18756 0.00643 0.17426 0.00000 -0.05762 23 2PX -0.06435 -0.07011 0.37580 -0.00001 -0.26833 24 2PY 0.05413 -0.11440 -0.26116 0.00000 -0.00289 25 2PZ 0.00000 0.00000 0.00000 0.30582 -0.00002 26 3S -0.22003 -0.02658 0.42014 0.00000 -0.05011 27 3PX -0.04135 -0.02610 0.18139 -0.00001 -0.17262 28 3PY 0.02849 -0.06345 -0.12420 0.00000 0.00363 29 3PZ 0.00000 0.00000 0.00000 0.17539 -0.00001 30 4XX 0.00787 0.01073 -0.02481 0.00000 0.01601 31 4YY 0.00478 -0.00706 -0.01580 0.00000 -0.01002 32 4ZZ -0.00157 0.00260 -0.00361 0.00000 -0.00352 33 4XY -0.00766 0.00636 0.01510 0.00000 -0.00396 34 4XZ 0.00000 0.00000 0.00000 -0.01901 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.01089 0.00000 36 4 O 1S 0.04326 -0.02958 0.02895 0.00000 0.07151 37 2S -0.09838 0.07051 -0.05843 -0.00001 -0.15168 38 2PX 0.29772 0.36461 0.13931 0.00000 -0.01700 39 2PY 0.03703 -0.14686 0.24255 0.00002 0.47801 40 2PZ 0.00000 0.00000 0.00000 0.40403 -0.00001 41 3S -0.13328 0.11448 -0.12878 -0.00001 -0.31977 42 3PX 0.14020 0.16989 0.08077 0.00000 0.01429 43 3PY 0.02092 -0.07555 0.14643 0.00001 0.29466 44 3PZ 0.00000 0.00000 0.00000 0.26776 -0.00001 45 4XX 0.00404 0.00622 -0.00607 0.00000 0.00354 46 4YY 0.00528 -0.01299 0.01901 0.00000 0.02987 47 4ZZ 0.00013 0.00281 -0.00073 0.00000 -0.00254 48 4XY 0.02053 0.01405 0.00795 0.00000 -0.00289 49 4XZ 0.00000 0.00000 0.00000 0.00872 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.02079 0.00000 51 5 H 1S -0.14104 -0.19203 0.00797 0.00001 0.15979 52 2S -0.06305 -0.10658 0.00297 0.00000 0.11154 53 3PX -0.00449 -0.00664 0.00671 0.00000 0.00961 54 3PY 0.01296 0.00975 0.00744 0.00000 0.00454 55 3PZ 0.00000 0.00000 0.00000 0.01316 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.32264 -0.28565 -0.02830 0.05411 0.10491 1 1 C 1S 0.00000 0.01448 0.00000 -0.00316 -0.13974 2 2S 0.00000 -0.02804 0.00000 -0.00607 0.24423 3 2PX 0.00000 0.02565 0.00000 -0.08979 -0.18302 4 2PY 0.00000 -0.05588 0.00000 -0.15397 0.18253 5 2PZ -0.14796 0.00000 0.54440 0.00000 0.00000 6 3S 0.00000 -0.06284 0.00000 -0.04601 1.84776 7 3PX 0.00000 0.10920 0.00000 -0.13871 -0.24201 8 3PY 0.00000 0.08869 0.00000 -0.27353 0.54480 9 3PZ -0.07768 0.00000 0.54025 0.00000 0.00000 10 4XX 0.00000 0.03895 0.00000 -0.00464 -0.02161 11 4YY 0.00000 -0.03885 0.00000 -0.00068 -0.02232 12 4ZZ 0.00000 -0.00180 0.00000 0.00651 0.01000 13 4XY 0.00000 0.02195 0.00000 -0.00073 -0.01251 14 4XZ -0.03670 0.00000 -0.01523 0.00000 0.00000 15 4YZ 0.00344 0.00000 0.02476 0.00000 0.00000 16 2 H 1S 0.00000 -0.13582 0.00000 -0.04292 -0.11908 17 2S 0.00000 -0.22178 0.00000 0.30959 -1.79961 18 3PX 0.00000 0.00198 0.00000 -0.00811 -0.00844 19 3PY 0.00000 0.00010 0.00000 0.00224 -0.01035 20 3PZ -0.00360 0.00000 0.02296 0.00000 0.00000 21 3 O 1S 0.00000 -0.00002 0.00000 0.00636 0.01492 22 2S 0.00000 0.00320 0.00000 -0.02307 -0.03438 23 2PX 0.00000 0.28040 0.00000 0.08768 0.10643 24 2PY 0.00000 0.53849 0.00000 0.09103 -0.03076 25 2PZ -0.43670 0.00000 -0.41136 0.00000 0.00000 26 3S 0.00000 -0.01123 0.00000 -0.02648 -0.12268 27 3PX 0.00000 0.19260 0.00000 0.10190 0.11154 28 3PY 0.00000 0.36350 0.00000 0.10428 -0.10105 29 3PZ -0.30318 0.00000 -0.41793 0.00000 0.00000 30 4XX 0.00000 -0.01568 0.00000 -0.00337 0.00050 31 4YY 0.00000 0.01851 0.00000 -0.00225 -0.00404 32 4ZZ 0.00000 -0.00005 0.00000 -0.00115 0.00869 33 4XY 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-0.00801 -0.00665 54 3PY 0.00000 0.00366 0.00000 0.00901 -0.00721 55 3PZ 0.01580 0.00000 -0.00847 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.23403 0.25151 0.51238 0.53156 0.60500 1 1 C 1S 0.02305 0.07089 0.00000 -0.00767 -0.05454 2 2S -0.05167 -0.03980 0.00001 -0.70863 0.64878 3 2PX 0.40970 -0.00363 -0.00001 0.70810 0.69126 4 2PY 0.36938 0.33527 0.00000 0.34325 -0.54122 5 2PZ 0.00000 0.00000 -1.00071 -0.00001 0.00000 6 3S 0.28847 -1.44360 -0.00002 1.59972 -0.67621 7 3PX 1.36871 -1.35135 0.00001 -1.36590 -0.88465 8 3PY 0.63806 1.31426 0.00001 -1.26471 0.91796 9 3PZ 0.00000 0.00000 1.26183 0.00001 0.00000 10 4XX 0.01092 0.01418 0.00000 0.01442 -0.11467 11 4YY 0.01950 0.00637 0.00000 -0.09015 0.06349 12 4ZZ -0.01622 -0.02752 0.00000 -0.01100 0.06076 13 4XY 0.03356 -0.01171 0.00000 0.02606 0.11358 14 4XZ 0.00000 0.00000 0.00298 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.02964 0.00000 0.00000 16 2 H 1S 0.06574 0.07920 0.00000 -0.14216 0.12146 17 2S -1.05378 -0.72972 -0.00001 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0.00000 0.28087 45 4XX -0.00057 0.00154 0.00000 0.00000 0.00000 46 4YY -0.00033 -0.00721 0.00000 0.00000 0.00000 47 4ZZ -0.00041 -0.00452 0.00000 0.00000 0.00000 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00135 0.02213 0.05059 0.04376 0.00000 52 2S 0.00075 -0.01034 0.01535 0.01198 0.00000 53 3PX -0.00030 0.00368 0.00068 0.00511 0.00000 54 3PY -0.00031 0.00386 0.00467 -0.00033 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00365 41 42 43 44 45 41 3S 0.77189 42 3PX 0.00000 0.15186 43 3PY 0.00000 0.00000 0.26843 44 3PZ 0.00000 0.00000 0.00000 0.40394 45 4XX 0.00010 0.00000 0.00000 0.00000 0.00060 46 4YY -0.01930 0.00000 0.00000 0.00000 0.00000 47 4ZZ -0.00616 0.00000 0.00000 0.00000 0.00006 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00535 0.04409 0.04915 0.00000 -0.00029 52 2S -0.06179 0.02418 0.02089 0.00000 0.00003 53 3PX 0.00210 -0.00001 0.00224 0.00000 0.00000 54 3PY 0.00315 0.00170 0.00034 0.00000 0.00001 55 3PZ 0.00000 0.00000 0.00000 0.00510 0.00000 46 47 48 49 50 46 4YY 0.00304 47 4ZZ -0.00004 0.00044 48 4XY 0.00000 0.00000 0.00162 49 4XZ 0.00000 0.00000 0.00000 0.00016 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 51 5 H 1S 0.00473 -0.00071 0.00373 0.00000 0.00000 52 2S 0.00393 -0.00021 0.00044 0.00000 0.00000 53 3PX 0.00036 -0.00006 0.00001 0.00000 0.00000 54 3PY -0.00001 -0.00003 0.00009 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00032 51 52 53 54 55 51 5 H 1S 0.21306 52 2S 0.06790 0.06406 53 3PX 0.00000 0.00000 0.00121 54 3PY 0.00000 0.00000 0.00000 0.00116 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.73578 3 2PX 0.65066 4 2PY 0.74021 5 2PZ 0.48561 6 3S 0.36674 7 3PX 0.08007 8 3PY 0.16495 9 3PZ 0.30611 10 4XX 0.01833 11 4YY 0.00849 12 4ZZ -0.02853 13 4XY 0.03052 14 4XZ 0.01919 15 4YZ 0.00299 16 2 H 1S 0.54329 17 2S 0.32994 18 3PX 0.00155 19 3PY 0.00908 20 3PZ 0.00182 21 3 O 1S 1.99277 22 2S 0.92240 23 2PX 0.94435 24 2PY 1.06992 25 2PZ 0.81291 26 3S 1.02609 27 3PX 0.49340 28 3PY 0.59527 29 3PZ 0.54330 30 4XX -0.00094 31 4YY -0.00995 32 4ZZ -0.00788 33 4XY 0.00741 34 4XZ 0.00709 35 4YZ 0.00277 36 4 O 1S 1.99258 37 2S 0.91284 38 2PX 0.82227 39 2PY 0.98601 40 2PZ 1.08168 41 3S 0.95827 42 3PX 0.40678 43 3PY 0.57695 44 3PZ 0.72179 45 4XX 0.00778 46 4YY -0.00875 47 4ZZ -0.01078 48 4XY 0.01154 49 4XZ 0.00154 50 4YZ 0.00318 51 5 H 1S 0.49799 52 2S 0.14141 53 3PX 0.01515 54 3PY 0.01427 55 3PZ 0.01003 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.466225 0.350070 0.541888 0.218758 -0.004075 2 H 0.350070 0.662308 -0.058050 -0.069057 0.000416 3 O 0.541888 -0.058050 7.970573 -0.059484 0.003982 4 O 0.218758 -0.069057 -0.059484 8.111097 0.262379 5 H -0.004075 0.000416 0.003982 0.262379 0.416144 Mulliken charges: 1 1 C 0.427134 2 H 0.114313 3 O -0.398908 4 O -0.463693 5 H 0.321155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.541447 3 O -0.398908 4 O -0.142539 Electronic spatial extent (au): = 142.3924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7124 Y= 2.9496 Z= 0.0000 Tot= 4.0072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3321 YY= -15.8315 ZZ= -16.7438 XY= -1.3310 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0297 YY= 0.4710 ZZ= -0.4413 XY= -1.3310 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.7266 YYY= 1.3037 ZZZ= 0.0000 XYY= -0.4337 XXY= 3.3941 XXZ= 0.0001 XZZ= -0.0355 YZZ= -0.2459 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.9876 YYYY= -29.6296 ZZZZ= -12.8611 XXXY= -5.8994 XXXZ= -0.0002 YYYX= -0.2192 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.4265 XXZZ= -20.8173 YYZZ= -7.6546 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.3852 N-N= 6.709824047346D+01 E-N=-5.802197297641D+02 KE= 1.878519358447D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.210030 29.029928 2 O -19.158114 29.032366 3 O -10.339931 15.888499 4 O -1.081840 2.519786 5 O -1.010241 2.753466 6 O -0.643311 1.952756 7 O -0.575318 1.580160 8 O -0.445917 2.421712 9 O -0.424775 1.760930 10 O -0.404618 2.272946 11 O -0.322643 2.356027 12 O -0.285654 2.357391 13 V -0.028296 2.124286 14 V 0.054106 1.315250 15 V 0.104905 1.595335 16 V 0.234028 2.186992 17 V 0.251510 1.916907 18 V 0.512380 1.968971 19 V 0.531560 1.956476 20 V 0.605000 3.116509 21 V 0.647444 1.990104 22 V 0.763723 2.772448 23 V 0.824669 2.559905 24 V 0.863130 2.554473 25 V 0.896499 3.522282 26 V 0.938708 3.021310 27 V 0.978920 3.478877 28 V 1.061486 3.086998 29 V 1.134707 2.579734 30 V 1.331425 2.725251 31 V 1.334463 2.455809 32 V 1.410387 2.692448 33 V 1.419017 2.579806 34 V 1.579478 2.610815 35 V 1.652280 2.867324 36 V 1.780695 3.324365 37 V 1.792536 2.928435 38 V 1.808967 2.822959 39 V 1.965010 3.306875 40 V 2.031635 3.454620 41 V 2.122251 3.266129 42 V 2.331451 3.728951 43 V 2.371119 3.622057 44 V 2.470345 3.525720 45 V 2.521100 3.683111 46 V 2.633630 4.425386 47 V 2.676502 3.725550 48 V 2.756904 4.372846 49 V 2.913485 4.625527 50 V 3.010013 4.824443 51 V 3.325126 5.620923 52 V 3.515257 5.976979 53 V 3.751228 10.103745 54 V 3.848416 9.571042 55 V 4.254573 9.563863 Total kinetic energy from orbitals= 1.878519358447D+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: 9379 in NPA, 12305 in NBO ( 268435291 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99961 -10.24654 2 C 1 S Val( 2S) 0.93897 -0.27345 3 C 1 S Ryd( 3S) 0.00605 1.01157 4 C 1 S Ryd( 4S) 0.00024 3.61862 5 C 1 px Val( 2p) 0.67827 -0.03583 6 C 1 px Ryd( 3p) 0.01043 0.55040 7 C 1 py Val( 2p) 0.97418 -0.06063 8 C 1 py Ryd( 3p) 0.00560 0.71085 9 C 1 pz Val( 2p) 0.76442 -0.15758 10 C 1 pz Ryd( 3p) 0.00200 0.51031 11 C 1 dxy Ryd( 3d) 0.00248 2.44339 12 C 1 dxz Ryd( 3d) 0.00225 2.09583 13 C 1 dyz Ryd( 3d) 0.00032 1.95156 14 C 1 dx2y2 Ryd( 3d) 0.00347 2.65477 15 C 1 dz2 Ryd( 3d) 0.00047 2.30197 16 H 2 S Val( 1S) 0.83885 0.01013 17 H 2 S Ryd( 2S) 0.00327 0.56753 18 H 2 px Ryd( 2p) 0.00018 2.40455 19 H 2 py Ryd( 2p) 0.00055 3.00819 20 H 2 pz Ryd( 2p) 0.00006 2.17628 21 O 3 S Cor( 1S) 1.99984 -18.92596 22 O 3 S Val( 2S) 1.74654 -0.91290 23 O 3 S Ryd( 3S) 0.00207 1.50081 24 O 3 S Ryd( 4S) 0.00004 3.46830 25 O 3 px Val( 2p) 1.61651 -0.28910 26 O 3 px Ryd( 3p) 0.00103 1.11986 27 O 3 py Val( 2p) 1.77495 -0.27333 28 O 3 py Ryd( 3p) 0.00148 1.09666 29 O 3 pz Val( 2p) 1.39167 -0.25045 30 O 3 pz Ryd( 3p) 0.00049 0.97574 31 O 3 dxy Ryd( 3d) 0.00442 2.22182 32 O 3 dxz Ryd( 3d) 0.00290 1.82208 33 O 3 dyz Ryd( 3d) 0.00125 1.81276 34 O 3 dx2y2 Ryd( 3d) 0.00467 2.01658 35 O 3 dz2 Ryd( 3d) 0.00135 1.96512 36 O 4 S Cor( 1S) 1.99984 -19.04079 37 O 4 S Val( 2S) 1.72441 -0.93499 38 O 4 S Ryd( 3S) 0.00208 1.58478 39 O 4 S Ryd( 4S) 0.00004 3.67065 40 O 4 px Val( 2p) 1.42430 -0.32220 41 O 4 px Ryd( 3p) 0.00218 1.09356 42 O 4 py Val( 2p) 1.72165 -0.34405 43 O 4 py Ryd( 3p) 0.00108 1.04099 44 O 4 pz Val( 2p) 1.83052 -0.33560 45 O 4 pz Ryd( 3p) 0.00078 0.90764 46 O 4 dxy Ryd( 3d) 0.00152 2.69594 47 O 4 dxz Ryd( 3d) 0.00011 1.92693 48 O 4 dyz Ryd( 3d) 0.00223 1.86445 49 O 4 dx2y2 Ryd( 3d) 0.00127 2.19293 50 O 4 dz2 Ryd( 3d) 0.00102 2.16975 51 H 5 S Val( 1S) 0.50207 0.11346 52 H 5 S Ryd( 2S) 0.00126 0.58276 53 H 5 px Ryd( 2p) 0.00078 2.71476 54 H 5 py Ryd( 2p) 0.00099 2.66426 55 H 5 pz Ryd( 2p) 0.00099 2.24427 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.61122 1.99961 3.35585 0.03332 5.38878 H 2 0.15708 0.00000 0.83885 0.00406 0.84292 O 3 -0.54920 1.99984 6.52967 0.01970 8.54920 O 4 -0.71301 1.99984 6.70087 0.01230 8.71301 H 5 0.49391 0.00000 0.50207 0.00402 0.50609 ======================================================================= * Total * 0.00000 5.99929 17.92731 0.07341 24.00000 Natural Population -------------------------------------------------------- Core 5.99929 ( 99.9881% of 6) Valence 17.92731 ( 99.5962% of 18) Natural Minimal Basis 23.92659 ( 99.6941% of 24) Natural Rydberg Basis 0.07341 ( 0.3059% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 2.42)3S( 0.01)3p( 0.02)3d( 0.01) H 2 1S( 0.84) O 3 [core]2S( 1.75)2p( 4.78)3d( 0.01) O 4 [core]2S( 1.72)2p( 4.98)3d( 0.01) H 5 1S( 0.50) 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 23.32619 0.67381 3 6 0 3 3 2 0.17 2(2) 1.90 22.40647 1.59353 3 7 0 2 2 2 1.01 3(3) 1.90 22.88829 1.11171 3 6 0 3 3 2 0.17 4(4) 1.90 22.40647 1.59353 3 7 0 2 2 2 1.01 5(5) 1.90 22.88829 1.11171 3 6 0 3 3 2 0.17 6(6) 1.90 22.40647 1.59353 3 7 0 2 2 2 1.01 7(7) 1.90 22.88829 1.11171 3 6 0 3 3 2 0.17 8(8) 1.90 22.40647 1.59353 3 7 0 2 2 2 1.01 9(9) 1.90 22.88829 1.11171 3 6 0 3 3 2 0.17 10(1) 1.80 23.62844 0.37156 3 5 0 4 0 2 0.17 11(2) 1.80 23.62844 0.37156 3 5 0 4 0 2 0.17 12(1) 1.70 23.62844 0.37156 3 5 0 4 0 2 0.17 13(2) 1.70 23.62844 0.37156 3 5 0 4 0 2 0.17 14(1) 1.60 23.62844 0.37156 3 5 0 4 0 2 0.17 15(2) 1.60 23.62844 0.37156 3 5 0 4 0 2 0.17 16(1) 1.50 23.62844 0.37156 3 5 0 4 0 2 0.17 17(2) 1.50 22.43157 1.56843 3 5 0 4 1 4 0.83 18(3) 1.50 23.62844 0.37156 3 5 0 4 0 2 0.17 19(1) 1.80 23.62844 0.37156 3 5 0 4 0 2 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99928 ( 99.988% of 6) Valence Lewis 17.62916 ( 97.940% of 18) ================== ============================ Total Lewis 23.62844 ( 98.452% of 24) ----------------------------------------------------- Valence non-Lewis 0.33490 ( 1.395% of 24) Rydberg non-Lewis 0.03666 ( 0.153% of 24) ================== ============================ Total non-Lewis 0.37156 ( 1.548% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99258) BD ( 1) C 1 - H 2 ( 59.23%) 0.7696* C 1 s( 38.56%)p 1.59( 61.36%)d 0.00( 0.08%) 0.0000 0.6197 0.0393 0.0048 -0.0001 0.0149 0.7831 -0.0089 0.0000 0.0000 -0.0039 0.0000 0.0000 -0.0276 -0.0065 ( 40.77%) 0.6385* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0108 -0.0045 -0.0243 0.0000 2. (1.99933) BD ( 1) C 1 - O 3 ( 32.86%) 0.5733* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0485 0.0000 0.0356 -0.0177 0.0000 0.0000 ( 67.14%) 0.8194* O 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0092 0.0000 -0.0457 0.0290 0.0000 0.0000 3. (1.99775) BD ( 2) C 1 - O 3 ( 34.56%) 0.5879* C 1 s( 33.62%)p 1.97( 66.26%)d 0.00( 0.12%) 0.0000 0.5776 -0.0508 -0.0017 0.6706 0.0614 -0.4558 -0.0374 0.0000 0.0000 -0.0295 0.0000 0.0000 0.0129 -0.0116 ( 65.44%) 0.8090* O 3 s( 35.49%)p 1.81( 64.13%)d 0.01( 0.38%) 0.0000 0.5951 -0.0267 0.0009 -0.6919 -0.0090 0.4031 0.0047 0.0000 0.0000 -0.0477 0.0000 0.0000 0.0270 -0.0288 4. (1.99661) BD ( 1) C 1 - O 4 ( 31.53%) 0.5615* C 1 s( 27.96%)p 2.57( 71.80%)d 0.01( 0.24%) 0.0000 0.5282 -0.0237 -0.0093 -0.7370 -0.0352 -0.4155 -0.0316 0.0000 0.0000 0.0352 0.0000 0.0000 0.0284 -0.0175 ( 68.47%) 0.8275* O 4 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.09%) 0.0000 0.5242 -0.0069 0.0030 0.7324 0.0052 0.4333 -0.0079 0.0000 0.0000 0.0245 0.0000 0.0000 -0.0021 -0.0173 5. (1.98971) BD ( 1) O 4 - H 5 ( 75.01%) 0.8661* O 4 s( 22.26%)p 3.49( 77.66%)d 0.00( 0.08%) 0.0002 -0.4715 0.0173 -0.0012 0.6731 0.0363 -0.5677 0.0052 0.0000 0.0000 0.0185 0.0000 0.0000 0.0101 0.0180 ( 24.99%) 0.4999* H 5 s( 99.79%)p 0.00( 0.21%) -0.9989 0.0042 -0.0347 0.0305 0.0000 6. (1.99961) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99984) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99984) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.98709) LP ( 1) O 3 s( 64.26%)p 0.56( 35.71%)d 0.00( 0.03%) -0.0003 0.8015 0.0131 -0.0006 0.4798 0.0002 -0.3563 -0.0006 0.0000 0.0000 0.0141 0.0000 0.0000 -0.0047 0.0108 10. (1.85104) LP ( 2) O 3 s( 0.29%)p99.99( 99.47%)d 0.84( 0.24%) -0.0002 0.0533 -0.0064 0.0009 0.5359 -0.0071 0.8411 -0.0076 0.0000 0.0000 -0.0218 0.0000 0.0000 -0.0440 -0.0011 11. (1.98203) LP ( 1) O 4 s( 50.25%)p 0.99( 49.69%)d 0.00( 0.06%) 0.0000 0.7088 0.0094 -0.0024 -0.0935 0.0004 -0.6986 0.0070 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0225 0.0076 12. (1.83303) LP ( 2) O 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0114 0.0000 0.0049 0.0349 0.0000 0.0000 13. (0.01086) RY*( 1) C 1 s( 7.74%)p10.49( 81.15%)d 1.44( 11.11%) 0.0000 0.0356 0.2616 -0.0877 0.0763 -0.8565 -0.0127 0.2682 0.0000 0.0000 0.2055 0.0000 0.0000 0.2439 -0.0971 14. (0.00725) RY*( 2) C 1 s( 28.49%)p 1.21( 34.55%)d 1.30( 36.96%) 0.0000 0.0352 0.5310 -0.0408 -0.0174 0.1200 -0.0700 0.5709 0.0000 0.0000 -0.2727 0.0000 0.0000 -0.5399 0.0611 15. (0.00250) RY*( 3) C 1 s( 0.00%)p 1.00( 1.13%)d87.47( 98.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0286 0.1024 0.0000 0.9894 0.0992 0.0000 0.0000 16. (0.00147) RY*( 4) C 1 s( 16.57%)p 2.77( 45.96%)d 2.26( 37.47%) 0.0000 -0.0138 0.3210 0.2500 0.0224 -0.2196 -0.0287 -0.6403 0.0000 0.0000 0.2466 0.0000 0.0000 -0.5576 -0.0547 17. (0.00092) RY*( 5) C 1 s( 0.05%)p99.99( 18.84%)d99.99( 81.11%) 0.0000 -0.0042 0.0228 -0.0009 -0.0205 -0.2975 0.0040 -0.3153 0.0000 0.0000 -0.8858 0.0000 0.0000 0.0858 0.1382 18. (0.00003) RY*( 6) C 1 s( 48.34%)p 0.31( 15.07%)d 0.76( 36.59%) 19. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 98.97%)d 0.01( 1.03%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 21. (0.00000) RY*( 9) C 1 s( 92.70%)p 0.05( 4.33%)d 0.03( 2.97%) 22. (0.00000) RY*(10) C 1 s( 5.96%)p 0.12( 0.69%)d15.65( 93.35%) 23. (0.00345) RY*( 1) H 2 s( 97.78%)p 0.02( 2.22%) -0.0091 0.9888 0.1443 0.0378 0.0000 24. (0.00008) RY*( 2) H 2 s( 2.22%)p43.98( 97.78%) 25. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 27. (0.00202) RY*( 1) O 3 s( 0.46%)p99.99( 96.74%)d 6.16( 2.81%) 0.0000 0.0036 0.0561 -0.0374 0.0039 0.5936 0.0185 0.7840 0.0000 0.0000 0.1344 0.0000 0.0000 0.1001 0.0008 28. (0.00096) RY*( 2) O 3 s( 79.73%)p 0.24( 19.05%)d 0.02( 1.22%) 0.0000 0.0063 0.8887 0.0861 -0.0192 0.3179 0.0202 -0.2978 0.0000 0.0000 -0.0626 0.0000 0.0000 0.0623 0.0664 29. (0.00049) RY*( 3) O 3 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.9790 0.0000 -0.0290 -0.2016 0.0000 0.0000 30. (0.00018) RY*( 4) O 3 s( 10.20%)p 1.72( 17.51%)d 7.08( 72.29%) 0.0000 -0.0207 0.1179 0.2962 0.0464 -0.2992 -0.0212 0.2880 0.0000 0.0000 -0.6628 0.0000 0.0000 0.4582 -0.2714 31. (0.00004) RY*( 5) O 3 s( 44.74%)p 1.12( 50.30%)d 0.11( 4.96%) 32. (0.00000) RY*( 6) O 3 s( 43.30%)p 0.22( 9.68%)d 1.09( 47.02%) 33. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 34. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 4.15%)d23.09( 95.85%) 35. (0.00000) RY*( 9) O 3 s( 19.33%)p 0.38( 7.26%)d 3.80( 73.41%) 36. (0.00000) RY*(10) O 3 s( 2.21%)p 0.07( 0.15%)d44.26( 97.64%) 37. (0.00184) RY*( 1) O 4 s( 80.97%)p 0.18( 14.33%)d 0.06( 4.71%) 0.0000 0.0056 0.8982 0.0537 -0.0103 -0.0258 0.0116 -0.3773 0.0000 0.0000 0.1668 0.0000 0.0000 -0.1084 0.0868 38. (0.00083) RY*( 2) O 4 s( 6.54%)p12.67( 82.84%)d 1.63( 10.63%) 0.0000 -0.0002 0.2557 0.0042 0.0070 -0.4108 0.0016 0.8121 0.0000 0.0000 0.2053 0.0000 0.0000 -0.2464 0.0584 39. (0.00061) RY*( 3) O 4 s( 0.00%)p 1.00( 88.64%)d 0.13( 11.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.9415 0.0000 0.3370 -0.0058 0.0000 0.0000 40. (0.00005) RY*( 4) O 4 s( 2.51%)p27.60( 69.40%)d11.17( 28.08%) 41. (0.00003) RY*( 5) O 4 s( 4.91%)p 4.76( 23.35%)d14.62( 71.75%) 42. (0.00000) RY*( 6) O 4 s( 10.16%)p 0.94( 9.56%)d 7.90( 80.28%) 43. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 11.36%)d 7.81( 88.64%) 44. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 45. (0.00000) RY*( 9) O 4 s( 94.18%)p 0.00( 0.39%)d 0.06( 5.43%) 46. (0.00000) RY*(10) O 4 s( 0.74%)p 0.48( 0.36%)d99.99( 98.91%) 47. (0.00131) RY*( 1) H 5 s( 96.68%)p 0.03( 3.32%) 0.0125 0.9832 -0.1560 0.0939 0.0000 48. (0.00099) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 49. (0.00067) RY*( 3) H 5 s( 0.01%)p 1.00( 99.99%) 0.0071 0.0047 0.5373 0.8433 0.0000 50. (0.00001) RY*( 4) H 5 s( 3.52%)p27.39( 96.48%) 51. (0.04555) BD*( 1) C 1 - H 2 ( 40.77%) 0.6385* C 1 s( 38.56%)p 1.59( 61.36%)d 0.00( 0.08%) 0.0000 -0.6197 -0.0393 -0.0048 0.0001 -0.0149 -0.7831 0.0089 0.0000 0.0000 0.0039 0.0000 0.0000 0.0276 0.0065 ( 59.23%) -0.7696* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0108 0.0045 0.0243 0.0000 52. (0.16300) BD*( 1) C 1 - O 3 ( 67.14%) 0.8194* C 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0485 0.0000 0.0356 -0.0177 0.0000 0.0000 ( 32.86%) -0.5733* O 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0092 0.0000 -0.0457 0.0290 0.0000 0.0000 53. (0.01269) BD*( 2) C 1 - O 3 ( 65.44%) 0.8090* C 1 s( 33.62%)p 1.97( 66.26%)d 0.00( 0.12%) 0.0000 0.5776 -0.0508 -0.0017 0.6706 0.0614 -0.4558 -0.0374 0.0000 0.0000 -0.0295 0.0000 0.0000 0.0129 -0.0116 ( 34.56%) -0.5879* O 3 s( 35.49%)p 1.81( 64.13%)d 0.01( 0.38%) 0.0000 0.5951 -0.0267 0.0009 -0.6919 -0.0090 0.4031 0.0047 0.0000 0.0000 -0.0477 0.0000 0.0000 0.0270 -0.0288 54. (0.10591) BD*( 1) C 1 - O 4 ( 68.47%) 0.8275* C 1 s( 27.96%)p 2.57( 71.80%)d 0.01( 0.24%) 0.0000 0.5282 -0.0237 -0.0093 -0.7370 -0.0352 -0.4155 -0.0316 0.0000 0.0000 0.0352 0.0000 0.0000 0.0284 -0.0175 ( 31.53%) -0.5615* O 4 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.09%) 0.0000 0.5242 -0.0069 0.0030 0.7324 0.0052 0.4333 -0.0079 0.0000 0.0000 0.0245 0.0000 0.0000 -0.0021 -0.0173 55. (0.00774) BD*( 1) O 4 - H 5 ( 24.99%) 0.4999* O 4 s( 22.26%)p 3.49( 77.66%)d 0.00( 0.08%) -0.0002 0.4715 -0.0173 0.0012 -0.6731 -0.0363 0.5677 -0.0052 0.0000 0.0000 -0.0185 0.0000 0.0000 -0.0101 -0.0180 ( 75.01%) -0.8661* H 5 s( 99.79%)p 0.00( 0.21%) 0.9989 -0.0042 0.0347 -0.0305 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - O 3 90.0 328.8 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) C 1 - O 3 90.0 328.8 90.0 326.0 2.8 90.0 149.8 1.0 4. BD ( 1) C 1 - O 4 90.0 208.6 90.0 210.1 1.5 90.0 30.0 1.4 5. BD ( 1) O 4 - H 5 90.0 138.1 90.0 141.6 3.5 -- -- -- 9. LP ( 1) O 3 -- -- 90.0 323.4 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 57.6 -- -- -- -- 11. LP ( 1) O 4 -- -- 90.0 262.3 -- -- -- -- 12. LP ( 2) O 4 -- -- 0.0 0.0 -- -- -- -- 52. BD*( 1) C 1 - O 3 90.0 328.8 0.0 0.0 90.0 0.0 0.0 90.0 54. BD*( 1) C 1 - O 4 90.0 208.6 90.0 210.1 1.5 90.0 30.0 1.4 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 - H 2 / 27. RY*( 1) O 3 1.54 1.77 0.047 1. BD ( 1) C 1 - H 2 / 38. RY*( 2) O 4 0.59 1.86 0.030 1. BD ( 1) C 1 - H 2 / 54. BD*( 1) C 1 - O 4 1.86 0.85 0.036 2. BD ( 1) C 1 - O 3 / 39. RY*( 3) O 4 0.51 1.37 0.024 2. BD ( 1) C 1 - O 3 / 52. BD*( 1) C 1 - O 3 0.62 0.35 0.014 3. BD ( 2) C 1 - O 3 / 13. RY*( 1) C 1 0.80 1.84 0.034 3. BD ( 2) C 1 - O 3 / 55. BD*( 1) O 4 - H 5 0.97 1.44 0.033 5. BD ( 1) O 4 - H 5 / 16. RY*( 4) C 1 1.16 2.29 0.046 5. BD ( 1) O 4 - H 5 / 53. BD*( 2) C 1 - O 3 3.57 1.28 0.060 6. CR ( 1) C 1 / 54. BD*( 1) C 1 - O 4 1.12 10.49 0.099 7. CR ( 1) O 3 / 13. RY*( 1) C 1 3.61 19.76 0.239 7. CR ( 1) O 3 / 14. RY*( 2) C 1 0.64 20.39 0.102 8. CR ( 1) O 4 / 13. RY*( 1) C 1 0.53 19.88 0.092 8. CR ( 1) O 4 / 14. RY*( 2) C 1 0.76 20.50 0.112 9. LP ( 1) O 3 / 13. RY*( 1) C 1 6.82 1.56 0.092 9. LP ( 1) O 3 / 14. RY*( 2) C 1 1.65 2.19 0.054 9. LP ( 1) O 3 / 51. BD*( 1) C 1 - H 2 1.52 1.17 0.038 9. LP ( 1) O 3 / 54. BD*( 1) C 1 - O 4 0.53 0.96 0.021 10. LP ( 2) O 3 / 13. RY*( 1) C 1 1.18 1.10 0.033 10. LP ( 2) O 3 / 14. RY*( 2) C 1 1.74 1.73 0.051 10. LP ( 2) O 3 / 23. RY*( 1) H 2 0.50 0.86 0.019 10. LP ( 2) O 3 / 35. RY*( 9) O 3 0.60 2.52 0.036 10. LP ( 2) O 3 / 51. BD*( 1) C 1 - H 2 13.59 0.71 0.090 10. LP ( 2) O 3 / 54. BD*( 1) C 1 - O 4 31.91 0.51 0.115 11. LP ( 1) O 4 / 14. RY*( 2) C 1 1.16 2.10 0.044 11. LP ( 1) O 4 / 17. RY*( 5) C 1 0.58 2.71 0.036 11. LP ( 1) O 4 / 49. RY*( 3) H 5 0.72 3.01 0.042 11. LP ( 1) O 4 / 51. BD*( 1) C 1 - H 2 4.04 1.09 0.060 11. LP ( 1) O 4 / 53. BD*( 2) C 1 - O 3 1.40 1.15 0.036 12. LP ( 2) O 4 / 15. RY*( 3) C 1 1.48 2.39 0.055 12. LP ( 2) O 4 / 19. RY*( 7) C 1 0.50 0.87 0.019 12. LP ( 2) O 4 / 48. RY*( 2) H 5 1.78 2.58 0.063 12. LP ( 2) O 4 / 52. BD*( 1) C 1 - O 3 37.10 0.30 0.095 52. BD*( 1) C 1 - O 3 / 15. RY*( 3) C 1 0.67 2.09 0.116 54. BD*( 1) C 1 - O 4 / 13. RY*( 1) C 1 1.36 0.60 0.105 54. BD*( 1) C 1 - O 4 / 14. RY*( 2) C 1 1.16 1.22 0.141 54. BD*( 1) C 1 - O 4 / 41. RY*( 5) O 4 0.55 1.88 0.124 54. BD*( 1) C 1 - O 4 / 51. BD*( 1) C 1 - H 2 1.21 0.21 0.051 54. BD*( 1) C 1 - O 4 / 55. BD*( 1) O 4 - H 5 0.77 0.20 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O2) 1. BD ( 1) C 1 - H 2 1.99258 -0.61265 54(g),27(v),38(v) 2. BD ( 1) C 1 - O 3 1.99933 -0.37799 52(g),39(v) 3. BD ( 2) C 1 - O 3 1.99775 -1.00194 55(v),13(g) 4. BD ( 1) C 1 - O 4 1.99661 -0.84523 5. BD ( 1) O 4 - H 5 1.98971 -0.76882 53(v),16(v) 6. CR ( 1) C 1 1.99961 -10.24656 54(g) 7. CR ( 1) O 3 1.99984 -18.92690 13(v),14(v) 8. CR ( 1) O 4 1.99984 -19.04095 14(v),13(v) 9. LP ( 1) O 3 1.98709 -0.72544 13(v),14(v),51(v),54(v) 10. LP ( 2) O 3 1.85104 -0.26707 54(v),51(v),14(v),13(v) 35(g),23(r) 11. LP ( 1) O 4 1.98203 -0.64035 51(v),53(v),14(v),49(v) 17(v) 12. LP ( 2) O 4 1.83303 -0.33709 52(v),48(v),15(v),19(v) 13. RY*( 1) C 1 0.01086 0.83513 14. RY*( 2) C 1 0.00725 1.46155 15. RY*( 3) C 1 0.00250 2.05352 16. RY*( 4) C 1 0.00147 1.52288 17. RY*( 5) C 1 0.00092 2.06964 18. RY*( 6) C 1 0.00003 1.63840 19. RY*( 7) C 1 0.00000 0.52920 20. RY*( 8) C 1 0.00000 1.97613 21. RY*( 9) C 1 0.00000 3.49745 22. RY*( 10) C 1 0.00000 2.21588 23. RY*( 1) H 2 0.00345 0.59629 24. RY*( 2) H 2 0.00008 2.38788 25. RY*( 3) H 2 0.00006 2.17628 26. RY*( 4) H 2 0.00002 2.98495 27. RY*( 1) O 3 0.00202 1.15573 28. RY*( 2) O 3 0.00096 1.63841 29. RY*( 3) O 3 0.00049 1.01941 30. RY*( 4) O 3 0.00018 2.20294 31. RY*( 5) O 3 0.00004 1.35971 32. RY*( 6) O 3 0.00000 2.88923 33. RY*( 7) O 3 0.00000 1.82548 34. RY*( 8) O 3 0.00000 1.76677 35. RY*( 9) O 3 0.00000 2.25209 36. RY*( 10) O 3 0.00000 1.88784 37. RY*( 1) O 4 0.00184 1.53031 38. RY*( 2) O 4 0.00083 1.24625 39. RY*( 3) O 4 0.00061 0.99654 40. RY*( 4) O 4 0.00005 1.50556 41. RY*( 5) O 4 0.00003 2.12242 42. RY*( 6) O 4 0.00000 2.32318 43. RY*( 7) O 4 0.00000 1.83848 44. RY*( 8) O 4 0.00000 1.86549 45. RY*( 9) O 4 0.00000 3.52683 46. RY*( 10) O 4 0.00000 2.18891 47. RY*( 1) H 5 0.00131 0.71598 48. RY*( 2) H 5 0.00099 2.24427 49. RY*( 3) H 5 0.00067 2.36895 50. RY*( 4) H 5 0.00001 2.85525 51. BD*( 1) C 1 - H 2 0.04555 0.44528 52. BD*( 1) C 1 - O 3 0.16300 -0.03229 15(g) 53. BD*( 2) C 1 - O 3 0.01269 0.51100 54. BD*( 1) C 1 - O 4 0.10591 0.23882 13(g),14(g),51(g),55(g) 41(g) 55. BD*( 1) O 4 - H 5 0.00774 0.43636 ------------------------------- Total Lewis 23.62844 ( 98.4518%) Valence non-Lewis 0.33490 ( 1.3954%) Rydberg non-Lewis 0.03666 ( 0.1528%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.092740155 0.045381712 0.000000206 2 1 -0.019060256 -0.012793885 0.000000032 3 8 -0.041458235 -0.078570049 -0.000000192 4 8 -0.023612748 0.052068368 0.000000014 5 1 -0.008608916 -0.006086146 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.092740155 RMS 0.038694601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088779280 RMS 0.032824826 Search for a local minimum. Step number 1 out of a maximum of 21 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 R3 R4 A1 R1 0.37230 R2 0.00000 0.80209 R3 0.00000 0.00000 0.40989 R4 0.00000 0.00000 0.00000 0.55473 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.03565 D2 0.00000 0.00000 0.00000 0.00000 0.01295 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.01295 ITU= 0 Eigenvalues --- 0.01295 0.02808 0.16000 0.16000 0.22000 Eigenvalues --- 0.37230 0.40989 0.55473 0.80209 RFO step: Lambda=-2.00274034D-02 EMin= 1.29493777D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07721357 RMS(Int)= 0.00168454 Iteration 2 RMS(Cart)= 0.00164724 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01906 0.00000 0.04858 0.04858 2.07059 R2 2.37803 -0.08878 0.00000 -0.10799 -0.10799 2.27004 R3 2.70231 -0.05592 0.00000 -0.13008 -0.13008 2.57223 R4 1.81414 0.01022 0.00000 0.01779 0.01779 1.83193 A1 2.09241 0.01116 0.00000 0.06447 0.06447 2.15689 A2 2.09241 -0.01471 0.00000 -0.07922 -0.07922 2.01319 A3 2.09836 0.00354 0.00000 0.01475 0.01475 2.11311 A4 1.91114 -0.00467 0.00000 -0.02593 -0.02593 1.88520 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D3 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.088779 0.000450 NO RMS Force 0.032825 0.000300 NO Maximum Displacement 0.143700 0.001800 NO RMS Displacement 0.078217 0.001200 NO Predicted change in Energy=-1.044010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388099 1.625493 0.000001 2 1 0 -2.481159 1.549344 0.000001 3 8 0 -0.794834 2.670026 -0.000001 4 8 0 -0.721297 0.438839 0.000002 5 1 0 -1.378135 -0.274131 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095709 0.000000 3 O 1.201255 2.024751 0.000000 4 O 1.361166 2.080946 2.232399 0.000000 5 H 1.899650 2.131132 3.001384 0.969413 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132482 0.373918 0.000000 2 1 0 0.064463 1.467514 0.000000 3 8 0 1.172575 -0.227098 -0.000003 4 8 0 -1.059098 -0.284041 0.000001 5 1 0 -1.767164 0.378081 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 83.8927438 11.6866265 10.2576859 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 98 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.6967573579 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 55 RedAO= T EigKep= 5.83D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\opb16\1styearlab\OPB16_HCO2H_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 -0.000001 -0.006575 Ang= -0.75 deg. ExpMin= 1.61D-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 canonical form, NReq=2090604. 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) = -189.753718033 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.019306484 0.003943375 -0.000000185 2 1 -0.005913348 -0.003529619 0.000000126 3 8 -0.004503690 -0.001384528 -0.000000033 4 8 -0.010636684 0.003049800 0.000000281 5 1 0.001747237 -0.002079028 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.019306484 RMS 0.006259564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007038046 RMS 0.004221802 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-1.04D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1906D-01 Trust test= 1.10D+00 RLast= 2.06D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36441 R2 0.02109 0.81140 R3 0.01427 -0.00279 0.40310 R4 -0.00229 -0.00179 -0.00011 0.55502 A1 -0.00159 -0.00720 -0.00329 0.00092 0.16168 A2 0.00630 -0.01987 -0.01303 0.00220 0.00180 A3 -0.00596 0.03307 0.02001 -0.00380 -0.00419 A4 -0.00291 0.02633 0.01525 -0.00308 -0.00382 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.15511 A3 0.00397 0.24996 A4 0.00146 0.00264 0.16417 D1 0.00000 0.00000 0.00000 0.03565 D2 0.00000 0.00000 0.00000 0.00000 0.01295 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.01295 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.02888 0.15272 0.16432 0.21538 Eigenvalues --- 0.36084 0.41056 0.55511 0.81597 RFO step: Lambda=-7.02397695D-04 EMin= 1.29493777D-02 Quartic linear search produced a step of 0.08386. Iteration 1 RMS(Cart)= 0.01687617 RMS(Int)= 0.00021889 Iteration 2 RMS(Cart)= 0.00029041 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07059 0.00614 0.00407 0.01428 0.01836 2.08895 R2 2.27004 -0.00343 -0.00906 0.00190 -0.00716 2.26289 R3 2.57223 -0.00520 -0.01091 -0.00446 -0.01537 2.55686 R4 1.83193 0.00035 0.00149 -0.00049 0.00100 1.83293 A1 2.15689 -0.00030 0.00541 -0.00249 0.00292 2.15980 A2 2.01319 -0.00674 -0.00664 -0.03074 -0.03738 1.97581 A3 2.11311 0.00704 0.00124 0.03323 0.03447 2.14758 A4 1.88520 0.00493 -0.00217 0.03602 0.03384 1.91905 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.007038 0.000450 NO RMS Force 0.004222 0.000300 NO Maximum Displacement 0.027042 0.001800 NO RMS Displacement 0.016853 0.001200 NO Predicted change in Energy=-4.644788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373789 1.632689 0.000001 2 1 0 -2.475061 1.536983 0.000002 3 8 0 -0.797258 2.682232 -0.000003 4 8 0 -0.734989 0.439947 0.000005 5 1 0 -1.382428 -0.282280 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105423 0.000000 3 O 1.197467 2.031408 0.000000 4 O 1.353033 2.057021 2.243149 0.000000 5 H 1.914989 2.122161 3.021714 0.969943 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131512 0.358864 0.000000 2 1 0 0.035807 1.460136 0.000000 3 8 0 1.181054 -0.217668 -0.000005 4 8 0 -1.061231 -0.279935 0.000004 5 1 0 -1.783458 0.367505 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 87.7629623 11.5685407 10.2212226 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 98 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.7702279825 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 55 RedAO= T EigKep= 5.81D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\opb16\1styearlab\OPB16_HCO2H_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.000001 -0.002202 Ang= 0.25 deg. ExpMin= 1.61D-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 canonical form, NReq=2090604. 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) = -189.754080661 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001744728 -0.002156082 0.000000061 2 1 -0.001498366 0.000085182 0.000000008 3 8 0.001811965 0.000368469 -0.000000053 4 8 0.001105372 -0.000000334 0.000000059 5 1 0.000325757 0.001702766 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156082 RMS 0.001082943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002277979 RMS 0.001246533 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.63D-04 DEPred=-4.64D-04 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-02 DXNew= 8.4853D-01 1.9819D-01 Trust test= 7.81D-01 RLast= 6.61D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34488 R2 0.02753 0.82601 R3 0.02885 -0.00112 0.39467 R4 0.00347 -0.01455 -0.00884 0.55948 A1 -0.00979 0.00444 0.00658 -0.00133 0.16157 A2 0.00537 0.00617 -0.00170 -0.01156 0.01176 A3 -0.01686 0.01752 0.02013 0.00945 -0.01596 A4 -0.00664 0.01165 0.01136 0.00629 -0.01128 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.18666 A3 -0.01887 0.25944 A4 -0.01705 0.01330 0.17388 D1 0.00000 0.00000 0.00000 0.03565 D2 0.00000 0.00000 0.00000 0.00000 0.01295 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.01295 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.02906 0.16045 0.16796 0.25716 Eigenvalues --- 0.33692 0.40824 0.56001 0.82868 RFO step: Lambda=-3.03779892D-05 EMin= 1.29493777D-02 Quartic linear search produced a step of -0.14806. Iteration 1 RMS(Cart)= 0.00499990 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08895 0.00149 -0.00272 0.00656 0.00384 2.09279 R2 2.26289 0.00120 0.00106 0.00044 0.00150 2.26439 R3 2.55686 -0.00083 0.00228 -0.00410 -0.00182 2.55504 R4 1.83293 -0.00149 -0.00015 -0.00219 -0.00234 1.83058 A1 2.15980 0.00091 -0.00043 0.00386 0.00342 2.16323 A2 1.97581 0.00136 0.00553 -0.00099 0.00455 1.98035 A3 2.14758 -0.00228 -0.00510 -0.00287 -0.00797 2.13960 A4 1.91905 -0.00164 -0.00501 -0.00290 -0.00791 1.91114 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.009547 0.001800 NO RMS Displacement 0.005005 0.001200 NO Predicted change in Energy=-2.645359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375536 1.630872 0.000002 2 1 0 -2.478902 1.535780 0.000003 3 8 0 -0.794278 2.678715 -0.000004 4 8 0 -0.732631 0.441433 0.000007 5 1 0 -1.382178 -0.277228 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107457 0.000000 3 O 1.198263 2.035746 0.000000 4 O 1.352070 2.060839 2.238131 0.000000 5 H 1.908112 2.118915 3.013839 0.968703 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130531 0.361853 0.000000 2 1 0 0.035028 1.465184 0.000001 3 8 0 1.178589 -0.219016 -0.000006 4 8 0 -1.058669 -0.281495 0.000005 5 1 0 -1.777572 0.367785 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 86.8000001 11.6227371 10.2502086 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 98 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8054469622 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 55 RedAO= T EigKep= 5.80D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\opb16\1styearlab\OPB16_HCO2H_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000093 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=2090604. 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) = -189.754105857 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000029281 0.000007738 -0.000000094 2 1 -0.000102586 0.000135845 0.000000029 3 8 -0.000048990 0.000237195 0.000000038 4 8 0.000066955 -0.000333360 0.000000017 5 1 0.000055339 -0.000047418 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333360 RMS 0.000118175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393068 RMS 0.000161831 Search for a local minimum. Step number 4 out of a maximum of 21 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 4 DE= -2.52D-05 DEPred=-2.65D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 8.4853D-01 4.0727D-02 Trust test= 9.52D-01 RLast= 1.36D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33126 R2 0.00595 0.82272 R3 0.01546 0.00620 0.42048 R4 0.01233 -0.00375 0.00100 0.55512 A1 -0.00047 -0.00408 -0.01414 -0.00852 0.17566 A2 0.00248 -0.00587 -0.01196 -0.00952 0.01822 A3 -0.01193 0.01330 0.02853 0.00963 -0.02825 A4 -0.00819 0.01256 0.02387 0.00932 -0.02366 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.18700 A3 -0.02012 0.25331 A4 -0.02067 0.01364 0.17836 D1 0.00000 0.00000 0.00000 0.03565 D2 0.00000 0.00000 0.00000 0.00000 0.01295 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.01295 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.02906 0.16255 0.16899 0.26118 Eigenvalues --- 0.33351 0.43186 0.55695 0.82365 RFO step: Lambda=-6.94691086D-07 EMin= 1.29493777D-02 Quartic linear search produced a step of -0.04690. Iteration 1 RMS(Cart)= 0.00078669 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09279 0.00009 -0.00018 0.00043 0.00025 2.09304 R2 2.26439 0.00018 -0.00007 0.00027 0.00020 2.26459 R3 2.55504 0.00039 0.00009 0.00077 0.00085 2.55589 R4 1.83058 0.00000 0.00011 -0.00014 -0.00003 1.83055 A1 2.16323 -0.00022 -0.00016 -0.00094 -0.00110 2.16213 A2 1.98035 0.00008 -0.00021 0.00094 0.00073 1.98108 A3 2.13960 0.00014 0.00037 0.00000 0.00037 2.13998 A4 1.91114 0.00013 0.00037 0.00017 0.00054 1.91168 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.001709 0.001800 YES RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-4.088295D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1075 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1983 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3521 -DE/DX = 0.0004 ! ! R4 R(4,5) 0.9687 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.9438 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 113.4659 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 122.5903 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 109.5001 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375536 1.630872 0.000002 2 1 0 -2.478902 1.535780 0.000003 3 8 0 -0.794278 2.678715 -0.000004 4 8 0 -0.732631 0.441433 0.000007 5 1 0 -1.382178 -0.277228 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107457 0.000000 3 O 1.198263 2.035746 0.000000 4 O 1.352070 2.060839 2.238131 0.000000 5 H 1.908112 2.118915 3.013839 0.968703 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130531 0.361853 0.000000 2 1 0 0.035028 1.465184 0.000001 3 8 0 1.178589 -0.219016 -0.000006 4 8 0 -1.058669 -0.281495 0.000005 5 1 0 -1.777572 0.367785 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 86.8000001 11.6227371 10.2502086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21068 -19.15053 -10.32963 -1.11153 -1.03330 Alpha occ. eigenvalues -- -0.64046 -0.58229 -0.45455 -0.44691 -0.40185 Alpha occ. eigenvalues -- -0.32893 -0.28696 Alpha virt. eigenvalues -- -0.00060 0.04799 0.12079 0.26709 0.29037 Alpha virt. eigenvalues -- 0.50493 0.52599 0.65576 0.67165 0.76225 Alpha virt. eigenvalues -- 0.79965 0.85266 0.89875 0.93002 0.98535 Alpha virt. eigenvalues -- 1.06114 1.13842 1.33764 1.38461 1.42643 Alpha virt. eigenvalues -- 1.44483 1.58586 1.65247 1.79673 1.80995 Alpha virt. eigenvalues -- 1.82580 1.99898 2.05737 2.17704 2.35693 Alpha virt. eigenvalues -- 2.40999 2.45156 2.57522 2.70385 2.71255 Alpha virt. eigenvalues -- 2.80288 2.95141 3.08873 3.29477 3.51618 Alpha virt. eigenvalues -- 3.82636 3.90193 4.28289 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21068 -19.15053 -10.32963 -1.11153 -1.03330 1 1 C 1S 0.00000 0.00002 0.99282 -0.11668 -0.06071 2 2S 0.00035 0.00050 0.04799 0.22722 0.12424 3 2PX -0.00034 -0.00011 -0.00025 -0.01788 0.23314 4 2PY -0.00022 0.00004 -0.00079 -0.08837 -0.05882 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00237 -0.00330 -0.00475 0.04433 0.04206 7 3PX 0.00051 -0.00204 0.00101 -0.00750 -0.00720 8 3PY 0.00152 0.00173 -0.00256 0.03790 0.00654 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 -0.00079 -0.00825 0.01751 -0.00018 11 4YY 0.00004 -0.00024 -0.00897 -0.01302 -0.00612 12 4ZZ 0.00001 0.00000 -0.00986 -0.02023 -0.01081 13 4XY 0.00008 0.00049 -0.00024 0.00184 -0.02933 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 H 1S -0.00007 0.00001 -0.00040 0.03135 0.01076 17 2S -0.00034 -0.00048 0.00257 -0.01316 -0.00652 18 3PX 0.00001 -0.00002 0.00000 0.00029 0.00280 19 3PY 0.00006 0.00001 0.00016 -0.00708 -0.00272 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 O 1S -0.00006 0.99277 -0.00018 -0.09688 -0.17142 22 2S -0.00014 0.02581 0.00040 0.20782 0.37625 23 2PX 0.00002 -0.00113 -0.00004 -0.08667 -0.11970 24 2PY 0.00003 0.00062 -0.00002 0.03798 0.07407 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00133 0.01346 -0.00302 0.20169 0.33147 27 3PX -0.00044 -0.00142 0.00199 -0.03806 -0.03234 28 3PY -0.00004 0.00065 -0.00061 0.00930 0.02198 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00018 -0.00759 -0.00016 0.00680 0.00358 31 4YY -0.00013 -0.00795 0.00020 -0.00572 -0.00259 32 4ZZ -0.00007 -0.00809 0.00033 -0.00411 -0.00509 33 4XY -0.00006 -0.00030 0.00015 -0.00541 -0.00885 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 O 1S 0.99276 -0.00001 -0.00002 -0.16940 0.11809 37 2S 0.02598 -0.00011 0.00035 0.37352 -0.26517 38 2PX -0.00006 -0.00001 -0.00006 0.04332 0.01922 39 2PY 0.00106 0.00003 -0.00010 0.09345 -0.07059 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.01203 0.00069 -0.00143 0.35342 -0.24902 42 3PX 0.00063 0.00026 -0.00134 0.03384 0.00603 43 3PY 0.00011 -0.00012 -0.00053 0.03670 -0.02869 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XX -0.00797 -0.00020 -0.00049 0.00699 0.00376 46 4YY -0.00800 -0.00004 -0.00002 0.00020 -0.00242 47 4ZZ -0.00802 -0.00010 0.00038 -0.00796 0.00353 48 4XY -0.00008 0.00009 -0.00036 0.00686 0.00076 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00031 0.00006 0.00013 0.10722 -0.09354 52 2S -0.00118 -0.00029 0.00041 0.00613 -0.01390 53 3PX -0.00019 -0.00007 0.00027 0.01502 -0.01257 54 3PY 0.00008 -0.00010 0.00010 -0.01110 0.00876 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.64046 -0.58229 -0.45455 -0.44691 -0.40185 1 1 C 1S -0.13126 -0.05800 0.04202 0.00000 -0.02096 2 2S 0.28909 0.11996 -0.11211 0.00000 0.05995 3 2PX -0.18752 0.07931 -0.31734 0.00000 -0.00269 4 2PY 0.04857 0.35437 0.08316 0.00000 -0.24902 5 2PZ 0.00000 0.00000 0.00000 0.35471 0.00000 6 3S 0.21944 0.10245 -0.07509 0.00000 -0.04204 7 3PX -0.05591 -0.01720 -0.08371 0.00000 -0.07651 8 3PY 0.04476 0.11324 0.01586 0.00000 -0.00563 9 3PZ 0.00000 0.00000 0.00000 0.18429 0.00000 10 4XX -0.01394 -0.00576 0.01231 0.00000 0.01055 11 4YY 0.00192 -0.00314 0.00379 0.00000 -0.01981 12 4ZZ -0.01308 -0.00203 0.00346 0.00000 -0.00494 13 4XY 0.01761 -0.01492 0.00825 0.00000 -0.01596 14 4XZ 0.00000 0.00000 0.00000 -0.00129 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01558 0.00000 16 2 H 1S 0.13662 0.21533 0.01053 0.00000 -0.14164 17 2S 0.05137 0.13008 0.02729 0.00000 -0.16213 18 3PX -0.00144 0.00093 -0.00433 0.00000 -0.00065 19 3PY -0.01000 -0.01116 0.00061 0.00000 0.00353 20 3PZ 0.00000 0.00000 0.00000 0.00641 0.00000 21 3 O 1S 0.07261 0.01417 -0.09501 0.00000 0.02132 22 2S -0.16701 -0.04128 0.19187 0.00000 -0.05419 23 2PX -0.07013 0.05184 0.38881 0.00000 -0.28533 24 2PY 0.02250 0.14137 -0.25774 0.00000 -0.04274 25 2PZ 0.00000 0.00000 0.00000 0.30577 0.00000 26 3S -0.18829 -0.00557 0.44125 0.00000 -0.02973 27 3PX -0.04628 0.01160 0.18605 0.00000 -0.18403 28 3PY 0.01485 0.07580 -0.12095 0.00000 -0.01915 29 3PZ 0.00000 0.00000 0.00000 0.16877 0.00000 30 4XX 0.00901 -0.00968 -0.02702 0.00000 0.01769 31 4YY 0.00167 0.00744 -0.01451 0.00000 -0.01301 32 4ZZ -0.00157 -0.00305 -0.00178 0.00000 -0.00487 33 4XY -0.00582 -0.00905 0.01706 0.00000 -0.00217 34 4XZ 0.00000 0.00000 0.00000 -0.02061 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.01068 0.00000 36 4 O 1S 0.04525 0.04118 0.02856 0.00000 0.06782 37 2S -0.10110 -0.09821 -0.05636 0.00000 -0.14235 38 2PX 0.39650 -0.26590 0.12984 0.00000 -0.01585 39 2PY 0.02494 0.18302 0.23879 0.00000 0.47178 40 2PZ 0.00000 0.00000 0.00000 0.40133 0.00000 41 3S -0.14660 -0.14456 -0.13325 0.00000 -0.31071 42 3PX 0.18242 -0.11546 0.06884 0.00000 0.01276 43 3PY 0.01070 0.09837 0.14064 0.00000 0.29102 44 3PZ 0.00000 0.00000 0.00000 0.25993 0.00000 45 4XX 0.00507 -0.00665 -0.00700 0.00000 0.00367 46 4YY 0.00325 0.01686 0.01843 0.00000 0.02901 47 4ZZ 0.00060 -0.00364 -0.00038 0.00000 -0.00273 48 4XY 0.02433 -0.00613 0.00727 0.00000 -0.00194 49 4XZ 0.00000 0.00000 0.00000 0.01096 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.02140 0.00000 51 5 H 1S -0.18741 0.15274 0.01055 0.00000 0.16091 52 2S -0.08789 0.08478 0.00213 0.00000 0.11003 53 3PX -0.00583 0.00670 0.00710 0.00000 0.00982 54 3PY 0.01623 -0.00543 0.00692 0.00000 0.00332 55 3PZ 0.00000 0.00000 0.00000 0.01279 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.32893 -0.28696 -0.00060 0.04799 0.12079 1 1 C 1S 0.00000 0.01242 0.00000 0.02249 -0.12679 2 2S 0.00000 -0.02090 0.00000 -0.04319 0.20246 3 2PX 0.00000 0.02210 0.00000 -0.03827 -0.12697 4 2PY 0.00000 -0.06303 0.00000 -0.18119 0.24483 5 2PZ -0.14110 0.00000 0.54460 0.00000 0.00000 6 3S 0.00000 -0.08733 0.00000 -0.30603 1.88074 7 3PX 0.00000 0.10220 0.00000 -0.01027 -0.23643 8 3PY 0.00000 0.08971 0.00000 -0.34309 0.54239 9 3PZ -0.06971 0.00000 0.58579 0.00000 0.00000 10 4XX 0.00000 0.03956 0.00000 -0.00265 -0.01615 11 4YY 0.00000 -0.04308 0.00000 0.00504 -0.01607 12 4ZZ 0.00000 -0.00265 0.00000 0.00488 0.01035 13 4XY 0.00000 0.02812 0.00000 0.00254 -0.00655 14 4XZ -0.04075 0.00000 -0.01651 0.00000 0.00000 15 4YZ 0.00330 0.00000 0.02485 0.00000 0.00000 16 2 H 1S 0.00000 -0.16243 0.00000 -0.01421 -0.11235 17 2S 0.00000 -0.26140 0.00000 0.51347 -1.81613 18 3PX 0.00000 0.00152 0.00000 -0.00774 -0.00318 19 3PY 0.00000 0.00088 0.00000 0.00394 -0.01027 20 3PZ -0.00267 0.00000 0.02337 0.00000 0.00000 21 3 O 1S 0.00000 -0.00118 0.00000 0.00554 0.02046 22 2S 0.00000 0.00570 0.00000 -0.01311 -0.04443 23 2PX 0.00000 0.25061 0.00000 0.07227 0.09184 24 2PY 0.00000 0.53474 0.00000 0.10634 -0.06229 25 2PZ -0.44264 0.00000 -0.40803 0.00000 0.00000 26 3S 0.00000 -0.00166 0.00000 -0.05903 -0.19517 27 3PX 0.00000 0.16827 0.00000 0.09648 0.12134 28 3PY 0.00000 0.36044 0.00000 0.12390 -0.15286 29 3PZ -0.30459 0.00000 -0.44204 0.00000 0.00000 30 4XX 0.00000 -0.01434 0.00000 -0.00207 -0.00401 31 4YY 0.00000 0.01719 0.00000 0.00195 -0.00018 32 4ZZ 0.00000 -0.00018 0.00000 0.00002 0.01141 33 4XY 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4ZZ 0.00000 0.00030 0.00000 0.00000 0.00000 48 4XY 0.00004 -0.00013 0.00000 0.00001 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00007 -0.00150 0.00000 0.00000 0.00000 52 2S 0.00027 0.00350 0.00000 -0.00002 0.00000 53 3PX -0.00001 -0.00022 0.00000 0.00000 0.00000 54 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 O 1S 2.07863 22 2S -0.04258 0.50960 23 2PX 0.00000 0.00000 0.64968 24 2PY 0.00000 0.00000 0.00000 0.76325 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.57886 26 3S -0.03991 0.43515 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.17858 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.23849 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.18700 30 4XX -0.00036 -0.00522 0.00000 0.00000 0.00000 31 4YY -0.00037 -0.00540 0.00000 0.00000 0.00000 32 4ZZ -0.00046 -0.00292 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 38 2PX 0.00000 -0.00001 -0.00010 0.00000 0.00000 39 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 41 3S 0.00001 0.00009 -0.00412 -0.00016 0.00000 42 3PX 0.00001 -0.00037 -0.00493 -0.00020 0.00000 43 3PY 0.00000 0.00001 -0.00005 0.00081 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00166 45 4XX 0.00000 0.00001 0.00013 0.00000 0.00000 46 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00002 0.00054 -0.00010 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.76363 27 3PX 0.00000 0.20315 28 3PY 0.00000 0.00000 0.30290 29 3PZ 0.00000 0.00000 0.00000 0.24252 30 4XX -0.01623 0.00000 0.00000 0.00000 0.00308 31 4YY -0.01191 0.00000 0.00000 0.00000 -0.00009 32 4ZZ -0.00413 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 O 1S 0.00003 0.00014 0.00000 0.00000 0.00000 37 2S -0.00048 -0.00246 -0.00004 0.00000 0.00000 38 2PX -0.00003 -0.00433 -0.00014 0.00000 0.00001 39 2PY 0.00010 0.00008 0.00061 0.00000 0.00000 40 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 41 3S -0.00585 -0.02624 -0.00089 0.00000 -0.00042 42 3PX 0.00192 -0.01540 -0.00086 0.00000 -0.00021 43 3PY 0.00053 0.00009 0.00627 0.00000 -0.00002 44 3PZ 0.00000 0.00000 0.00000 -0.01178 0.00000 45 4XX -0.00019 0.00138 0.00003 0.00000 0.00005 46 4YY 0.00022 0.00027 0.00000 0.00000 0.00000 47 4ZZ -0.00002 0.00007 0.00001 0.00000 0.00000 48 4XY 0.00000 -0.00002 0.00015 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 50 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 5 H 1S 0.00008 0.00029 -0.00002 0.00000 0.00000 52 2S 0.00075 0.00405 -0.00068 0.00000 0.00005 53 3PX 0.00001 -0.00001 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00167 32 4ZZ 0.00011 0.00029 33 4XY 0.00000 0.00000 0.00144 34 4XZ 0.00000 0.00000 0.00000 0.00174 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 36 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.00026 0.00008 -0.00001 0.00000 0.00000 42 3PX 0.00006 -0.00004 -0.00001 0.00000 0.00000 43 3PY 0.00000 -0.00001 0.00008 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 45 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00004 -0.00001 -0.00001 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 O 1S 2.07571 37 2S -0.04186 0.51080 38 2PX 0.00000 0.00000 0.54906 39 2PY 0.00000 0.00000 0.00000 0.70016 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.77363 41 3S -0.03992 0.43885 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.13665 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.21634 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.27643 45 4XX -0.00057 0.00120 0.00000 0.00000 0.00000 46 4YY -0.00033 -0.00736 0.00000 0.00000 0.00000 47 4ZZ -0.00043 -0.00403 0.00000 0.00000 0.00000 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00129 0.02134 0.04911 0.04306 0.00000 52 2S 0.00064 -0.00901 0.01536 0.01133 0.00000 53 3PX -0.00028 0.00355 0.00064 0.00531 0.00000 54 3PY -0.00028 0.00368 0.00458 -0.00027 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00346 41 42 43 44 45 41 3S 0.77273 42 3PX 0.00000 0.14383 43 3PY 0.00000 0.00000 0.27209 44 3PZ 0.00000 0.00000 0.00000 0.39501 45 4XX -0.00031 0.00000 0.00000 0.00000 0.00065 46 4YY -0.01989 0.00000 0.00000 0.00000 -0.00003 47 4ZZ -0.00541 0.00000 0.00000 0.00000 0.00006 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00809 0.04294 0.05004 0.00000 -0.00063 52 2S -0.05722 0.02401 0.02000 0.00000 -0.00006 53 3PX 0.00201 -0.00002 0.00236 0.00000 -0.00001 54 3PY 0.00314 0.00166 0.00026 0.00000 -0.00001 55 3PZ 0.00000 0.00000 0.00000 0.00490 0.00000 46 47 48 49 50 46 4YY 0.00310 47 4ZZ -0.00005 0.00042 48 4XY 0.00000 0.00000 0.00160 49 4XZ 0.00000 0.00000 0.00000 0.00024 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 51 5 H 1S 0.00479 -0.00069 0.00351 0.00000 0.00000 52 2S 0.00390 -0.00023 0.00042 0.00000 0.00000 53 3PX 0.00038 -0.00006 0.00001 0.00000 0.00000 54 3PY -0.00001 -0.00003 0.00010 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00032 51 52 53 54 55 51 5 H 1S 0.21087 52 2S 0.06705 0.06361 53 3PX 0.00000 0.00000 0.00126 54 3PY 0.00000 0.00000 0.00000 0.00112 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00082 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.72881 3 2PX 0.69363 4 2PY 0.73779 5 2PZ 0.50442 6 3S 0.33246 7 3PX 0.06071 8 3PY 0.17067 9 3PZ 0.28427 10 4XX 0.02286 11 4YY 0.00757 12 4ZZ -0.03039 13 4XY 0.03795 14 4XZ 0.02498 15 4YZ 0.00377 16 2 H 1S 0.53846 17 2S 0.37800 18 3PX 0.00117 19 3PY 0.00881 20 3PZ 0.00146 21 3 O 1S 1.99264 22 2S 0.91316 23 2PX 0.96940 24 2PY 1.07305 25 2PZ 0.83087 26 3S 1.00490 27 3PX 0.47699 28 3PY 0.58687 29 3PZ 0.53951 30 4XX -0.00137 31 4YY -0.00987 32 4ZZ -0.00753 33 4XY 0.00795 34 4XZ 0.00855 35 4YZ 0.00276 36 4 O 1S 1.99248 37 2S 0.90889 38 2PX 0.83958 39 2PY 1.00860 40 2PZ 1.07500 41 3S 0.93826 42 3PX 0.38949 43 3PY 0.56792 44 3PZ 0.70907 45 4XX 0.00718 46 4YY -0.00889 47 4ZZ -0.00961 48 4XY 0.01189 49 4XZ 0.00216 50 4YZ 0.00358 51 5 H 1S 0.49288 52 2S 0.14560 53 3PX 0.01533 54 3PY 0.01388 55 3PZ 0.00960 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.390699 0.360067 0.594174 0.232456 -0.006067 2 H 0.360067 0.720398 -0.062553 -0.091917 0.001903 3 O 0.594174 -0.062553 7.920513 -0.069202 0.004946 4 O 0.232456 -0.091917 -0.069202 8.099526 0.264738 5 H -0.006067 0.001903 0.004946 0.264738 0.411773 Mulliken charges: 1 1 C 0.428671 2 H 0.072101 3 O -0.387879 4 O -0.435601 5 H 0.322708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.500772 3 O -0.387879 4 O -0.112893 Electronic spatial extent (au): = 134.3411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8443 Y= 2.6035 Z= 0.0000 Tot= 3.8559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1995 YY= -16.1867 ZZ= -16.5680 XY= -1.5032 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1186 YY= 0.1314 ZZ= -0.2500 XY= -1.5032 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0109 YYY= 0.3269 ZZZ= 0.0000 XYY= -0.6186 XXY= 3.1682 XXZ= 0.0001 XZZ= -0.0415 YZZ= -0.3390 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.2733 YYYY= -30.2997 ZZZZ= -12.5947 XXXY= -5.5030 XXXZ= 0.0002 YYYX= -0.5846 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -22.0837 XXZZ= -19.3786 YYZZ= -7.5659 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.3261 N-N= 6.980544696224D+01 E-N=-5.857661777144D+02 KE= 1.881493171243D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.210677 29.027793 2 O -19.150531 29.028879 3 O -10.329633 15.884927 4 O -1.111533 2.545846 5 O -1.033303 2.797210 6 O -0.640461 2.093325 7 O -0.582294 1.475252 8 O -0.454554 2.500749 9 O -0.446907 1.765715 10 O -0.401847 2.268771 11 O -0.328933 2.378015 12 O -0.286963 2.308176 13 V -0.000599 2.152712 14 V 0.047990 1.268224 15 V 0.120795 1.433876 16 V 0.267085 1.459444 17 V 0.290375 2.541831 18 V 0.504930 1.929926 19 V 0.525986 2.152120 20 V 0.655759 2.953575 21 V 0.671654 2.262980 22 V 0.762249 2.829091 23 V 0.799653 2.602147 24 V 0.852662 2.587265 25 V 0.898746 3.507605 26 V 0.930018 2.942338 27 V 0.985354 3.464203 28 V 1.061142 3.054504 29 V 1.138423 2.642064 30 V 1.337642 2.479445 31 V 1.384608 2.695911 32 V 1.426430 2.632146 33 V 1.444828 2.699551 34 V 1.585856 2.632407 35 V 1.652470 2.892255 36 V 1.796730 3.154190 37 V 1.809946 2.835521 38 V 1.825795 3.309002 39 V 1.998981 3.464671 40 V 2.057372 3.417515 41 V 2.177045 3.328268 42 V 2.356927 3.804205 43 V 2.409989 3.731734 44 V 2.451561 3.484744 45 V 2.575221 3.718089 46 V 2.703848 4.445246 47 V 2.712547 3.850922 48 V 2.802876 4.600116 49 V 2.951413 4.718846 50 V 3.088726 5.099195 51 V 3.294770 5.502184 52 V 3.516178 5.971945 53 V 3.826358 9.970417 54 V 3.901930 9.971592 55 V 4.282894 9.765923 Total kinetic energy from orbitals= 1.881493171243D+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: 9379 in NPA, 12305 in NBO ( 268435291 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -10.22412 2 C 1 S Val( 2S) 0.88384 -0.22835 3 C 1 S Ryd( 3S) 0.00906 1.01530 4 C 1 S Ryd( 4S) 0.00028 3.49256 5 C 1 px Val( 2p) 0.69112 0.00383 6 C 1 px Ryd( 3p) 0.01317 0.53500 7 C 1 py Val( 2p) 0.98397 -0.05672 8 C 1 py Ryd( 3p) 0.00639 0.70831 9 C 1 pz Val( 2p) 0.76463 -0.14452 10 C 1 pz Ryd( 3p) 0.00140 0.50262 11 C 1 dxy Ryd( 3d) 0.00284 2.51680 12 C 1 dxz Ryd( 3d) 0.00265 2.19690 13 C 1 dyz Ryd( 3d) 0.00045 1.96819 14 C 1 dx2y2 Ryd( 3d) 0.00341 2.74581 15 C 1 dz2 Ryd( 3d) 0.00048 2.36757 16 H 2 S Val( 1S) 0.87157 -0.01852 17 H 2 S Ryd( 2S) 0.00352 0.60528 18 H 2 px Ryd( 2p) 0.00005 2.46495 19 H 2 py Ryd( 2p) 0.00057 2.95245 20 H 2 pz Ryd( 2p) 0.00004 2.17171 21 O 3 S Cor( 1S) 1.99981 -18.89301 22 O 3 S Val( 2S) 1.71071 -0.90141 23 O 3 S Ryd( 3S) 0.00213 1.61766 24 O 3 S Ryd( 4S) 0.00008 3.48101 25 O 3 px Val( 2p) 1.63997 -0.30047 26 O 3 px Ryd( 3p) 0.00110 1.17890 27 O 3 py Val( 2p) 1.77054 -0.27335 28 O 3 py Ryd( 3p) 0.00185 1.11766 29 O 3 pz Val( 2p) 1.40767 -0.25048 30 O 3 pz Ryd( 3p) 0.00065 0.98198 31 O 3 dxy Ryd( 3d) 0.00539 2.23825 32 O 3 dxz Ryd( 3d) 0.00378 1.83039 33 O 3 dyz Ryd( 3d) 0.00134 1.80967 34 O 3 dx2y2 Ryd( 3d) 0.00550 2.07714 35 O 3 dz2 Ryd( 3d) 0.00168 1.98574 36 O 4 S Cor( 1S) 1.99981 -19.02693 37 O 4 S Val( 2S) 1.69815 -0.93475 38 O 4 S Ryd( 3S) 0.00201 1.49026 39 O 4 S Ryd( 4S) 0.00006 3.59231 40 O 4 px Val( 2p) 1.43880 -0.33303 41 O 4 px Ryd( 3p) 0.00193 1.11171 42 O 4 py Val( 2p) 1.74310 -0.35404 43 O 4 py Ryd( 3p) 0.00124 1.08592 44 O 4 pz Val( 2p) 1.81286 -0.34128 45 O 4 pz Ryd( 3p) 0.00099 0.90987 46 O 4 dxy Ryd( 3d) 0.00149 2.74267 47 O 4 dxz Ryd( 3d) 0.00021 1.95136 48 O 4 dyz Ryd( 3d) 0.00240 1.86890 49 O 4 dx2y2 Ryd( 3d) 0.00147 2.27700 50 O 4 dz2 Ryd( 3d) 0.00082 2.27997 51 H 5 S Val( 1S) 0.49912 0.09508 52 H 5 S Ryd( 2S) 0.00152 0.57971 53 H 5 px Ryd( 2p) 0.00087 2.72413 54 H 5 py Ryd( 2p) 0.00092 2.68042 55 H 5 pz Ryd( 2p) 0.00093 2.23352 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.63665 1.99967 3.32355 0.04013 5.36335 H 2 0.12424 0.00000 0.87157 0.00419 0.87576 O 3 -0.55219 1.99981 6.52889 0.02349 8.55219 O 4 -0.70533 1.99981 6.69292 0.01260 8.70533 H 5 0.49663 0.00000 0.49912 0.00425 0.50337 ======================================================================= * Total * 0.00000 5.99929 17.91605 0.08466 24.00000 Natural Population -------------------------------------------------------- Core 5.99929 ( 99.9882% of 6) Valence 17.91605 ( 99.5336% of 18) Natural Minimal Basis 23.91534 ( 99.6473% of 24) Natural Rydberg Basis 0.08466 ( 0.3527% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.88)2p( 2.44)3S( 0.01)3p( 0.02)3d( 0.01) H 2 1S( 0.87) O 3 [core]2S( 1.71)2p( 4.82)3d( 0.02) O 4 [core]2S( 1.70)2p( 4.99)3d( 0.01) H 5 1S( 0.50) 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 23.26103 0.73897 3 6 0 3 3 2 0.17 2(2) 1.90 22.38321 1.61679 3 7 0 2 2 2 1.04 3(3) 1.90 22.85744 1.14256 3 6 0 3 3 2 0.17 4(4) 1.90 22.38321 1.61679 3 7 0 2 2 2 1.04 5(5) 1.90 22.85744 1.14256 3 6 0 3 3 2 0.17 6(6) 1.90 22.38321 1.61679 3 7 0 2 2 2 1.04 7(7) 1.90 22.85744 1.14256 3 6 0 3 3 2 0.17 8(8) 1.90 22.38321 1.61679 3 7 0 2 2 2 1.04 9(9) 1.90 22.85744 1.14256 3 6 0 3 3 2 0.17 10(1) 1.80 23.58254 0.41746 3 5 0 4 0 1 0.17 11(2) 1.80 23.58254 0.41746 3 5 0 4 0 1 0.17 12(1) 1.70 23.58254 0.41746 3 5 0 4 0 1 0.17 13(2) 1.70 23.58254 0.41746 3 5 0 4 0 1 0.17 14(1) 1.60 23.58254 0.41746 3 5 0 4 0 1 0.17 15(2) 1.60 23.58254 0.41746 3 5 0 4 0 1 0.17 16(1) 1.50 23.08468 0.91532 3 4 0 5 0 3 0.73 17(2) 1.50 23.08468 0.91532 3 4 0 5 0 3 0.73 18(1) 1.80 23.58254 0.41746 3 5 0 4 0 1 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99929 ( 99.988% of 6) Valence Lewis 17.58325 ( 97.685% of 18) ================== ============================ Total Lewis 23.58254 ( 98.261% of 24) ----------------------------------------------------- Valence non-Lewis 0.37346 ( 1.556% of 24) Rydberg non-Lewis 0.04400 ( 0.183% of 24) ================== ============================ Total non-Lewis 0.41746 ( 1.739% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99277) BD ( 1) C 1 - H 2 ( 58.29%) 0.7635* C 1 s( 36.66%)p 1.73( 63.27%)d 0.00( 0.08%) -0.0001 0.6034 0.0496 0.0053 -0.0346 0.0240 0.7941 -0.0170 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0251 -0.0064 ( 41.71%) 0.6459* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0133 -0.0007 -0.0238 0.0000 2. (1.99918) BD ( 1) C 1 - O 3 ( 32.23%) 0.5677* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0409 0.0000 0.0368 -0.0204 0.0000 0.0000 ( 67.77%) 0.8232* O 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0088 0.0000 -0.0517 0.0294 0.0000 0.0000 3. (1.99764) BD ( 2) C 1 - O 3 ( 34.07%) 0.5837* C 1 s( 34.83%)p 1.87( 65.05%)d 0.00( 0.11%) -0.0001 0.5874 -0.0575 -0.0023 0.6881 0.0610 -0.4152 -0.0319 0.0000 0.0000 -0.0286 0.0000 0.0000 0.0143 -0.0108 ( 65.93%) 0.8120* O 3 s( 41.16%)p 1.42( 58.38%)d 0.01( 0.45%) 0.0000 0.6411 -0.0262 0.0008 -0.6690 0.0123 0.3689 -0.0069 0.0000 0.0000 -0.0494 0.0000 0.0000 0.0331 -0.0314 4. (1.99694) BD ( 1) C 1 - O 4 ( 31.03%) 0.5571* C 1 s( 28.81%)p 2.46( 70.91%)d 0.01( 0.27%) 0.0000 0.5355 -0.0352 -0.0098 -0.7193 -0.0437 -0.4343 -0.0354 0.0000 0.0000 0.0386 0.0000 0.0000 0.0278 -0.0219 ( 68.97%) 0.8305* O 4 s( 32.97%)p 2.03( 66.96%)d 0.00( 0.07%) 0.0000 0.5741 -0.0051 0.0001 0.7138 0.0099 0.4000 -0.0028 0.0000 0.0000 0.0228 0.0000 0.0000 -0.0012 -0.0145 5. (1.98771) BD ( 1) O 4 - H 5 ( 75.24%) 0.8674* O 4 s( 21.68%)p 3.61( 78.25%)d 0.00( 0.08%) -0.0002 0.4653 -0.0173 0.0035 -0.6861 -0.0327 0.5574 -0.0066 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0137 -0.0154 ( 24.76%) 0.4976* H 5 s( 99.78%)p 0.00( 0.22%) 0.9989 -0.0063 0.0366 -0.0287 0.0000 6. (1.99967) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99981) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99981) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.98427) LP ( 1) O 3 s( 58.82%)p 0.70( 41.13%)d 0.00( 0.06%) -0.0004 0.7668 0.0141 -0.0007 0.5504 0.0015 -0.3291 0.0002 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0099 0.0131 10. (1.82905) LP ( 2) O 3 s( 0.03%)p99.99( 99.69%)d 8.70( 0.28%) -0.0002 0.0172 -0.0054 0.0012 0.4948 0.0060 0.8671 0.0084 0.0000 0.0000 -0.0278 0.0000 0.0000 -0.0453 -0.0007 11. (1.98003) LP ( 1) O 4 s( 45.37%)p 1.20( 54.56%)d 0.00( 0.07%) 0.0000 0.6735 0.0089 -0.0023 -0.1342 0.0007 -0.7263 0.0082 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0236 0.0086 12. (1.81568) LP ( 2) O 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0125 0.0000 0.0086 0.0363 0.0000 0.0000 13. (0.01345) RY*( 1) C 1 s( 11.23%)p 7.31( 82.10%)d 0.59( 6.67%) 0.0000 0.0403 0.3166 -0.1020 0.0785 -0.8652 -0.0074 0.2573 0.0000 0.0000 0.1754 0.0000 0.0000 0.1794 -0.0615 14. (0.00915) RY*( 2) C 1 s( 34.92%)p 0.95( 33.04%)d 0.92( 32.05%) 0.0000 0.0371 0.5897 -0.0089 -0.0264 0.2132 -0.0801 0.5271 0.0000 0.0000 -0.2815 0.0000 0.0000 -0.4906 0.0223 15. (0.00308) RY*( 3) C 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0315 0.0653 0.0000 0.9905 0.1172 0.0000 0.0000 16. (0.00210) RY*( 4) C 1 s( 12.43%)p 3.77( 46.90%)d 3.27( 40.66%) 0.0000 -0.0140 0.2833 0.2094 0.0259 -0.1869 -0.0313 -0.6576 0.0000 0.0000 0.2449 0.0000 0.0000 -0.5888 -0.0015 17. (0.00106) RY*( 5) C 1 s( 0.42%)p40.47( 16.96%)d99.99( 82.62%) 0.0000 0.0081 0.0564 -0.0307 0.0216 0.2950 -0.0011 0.2865 0.0000 0.0000 0.9077 0.0000 0.0000 -0.0189 -0.0439 18. (0.00003) RY*( 6) C 1 s( 44.20%)p 0.44( 19.50%)d 0.82( 36.30%) 19. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 21. (0.00000) RY*( 9) C 1 s( 92.20%)p 0.02( 1.39%)d 0.07( 6.41%) 22. (0.00001) RY*(10) C 1 s( 4.30%)p 0.21( 0.88%)d22.03( 94.81%) 23. (0.00370) RY*( 1) H 2 s( 99.34%)p 0.01( 0.66%) -0.0122 0.9966 0.0692 0.0423 0.0000 24. (0.00004) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 25. (0.00003) RY*( 3) H 2 s( 0.23%)p99.99( 99.77%) 26. (0.00003) RY*( 4) H 2 s( 0.48%)p99.99( 99.52%) 27. (0.00231) RY*( 1) O 3 s( 1.18%)p80.91( 95.46%)d 2.84( 3.36%) 0.0000 0.0041 0.0870 -0.0649 0.0026 -0.5378 0.0205 -0.8154 0.0000 0.0000 0.1582 0.0000 0.0000 0.0917 0.0111 28. (0.00109) RY*( 2) O 3 s( 76.02%)p 0.30( 22.95%)d 0.01( 1.04%) 0.0000 0.0100 0.8673 0.0890 -0.0261 -0.3618 0.0165 0.3125 0.0000 0.0000 -0.0535 0.0000 0.0000 -0.0245 0.0830 29. (0.00068) RY*( 3) O 3 s( 0.00%)p 1.00( 95.15%)d 0.05( 4.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.9754 0.0000 -0.0064 0.2202 0.0000 0.0000 30. (0.00022) RY*( 4) O 3 s( 16.33%)p 0.82( 13.40%)d 4.30( 70.26%) 0.0000 -0.0236 0.1655 0.3680 0.0503 0.2621 -0.0203 -0.2498 0.0000 0.0000 -0.6115 0.0000 0.0000 0.5101 -0.2616 31. (0.00007) RY*( 5) O 3 s( 45.32%)p 1.02( 46.40%)d 0.18( 8.28%) 32. (0.00000) RY*( 6) O 3 s( 51.74%)p 0.17( 8.64%)d 0.77( 39.63%) 33. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 34. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 4.94%)d19.26( 95.06%) 35. (0.00000) RY*( 9) O 3 s( 5.53%)p 2.50( 13.82%)d14.57( 80.65%) 36. (0.00000) RY*(10) O 3 s( 3.86%)p 0.03( 0.13%)d24.86( 96.01%) 37. (0.00184) RY*( 1) O 4 s( 75.24%)p 0.27( 20.41%)d 0.06( 4.35%) 0.0000 0.0039 0.8624 0.0930 -0.0100 -0.0504 0.0090 -0.4488 0.0000 0.0000 0.2072 0.0000 0.0000 0.0184 -0.0139 38. (0.00099) RY*( 2) O 4 s( 12.93%)p 5.94( 76.83%)d 0.79( 10.24%) 0.0000 0.0004 0.3561 -0.0499 0.0021 -0.3609 0.0038 0.7988 0.0000 0.0000 0.2066 0.0000 0.0000 -0.2404 0.0436 39. (0.00078) RY*( 3) O 4 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.9493 0.0000 0.3130 -0.0259 0.0000 0.0000 40. (0.00008) RY*( 4) O 4 s( 9.51%)p 8.39( 79.72%)d 1.13( 10.77%) 41. (0.00002) RY*( 5) O 4 s( 13.75%)p 0.92( 12.71%)d 5.35( 73.54%) 42. (0.00000) RY*( 6) O 4 s( 11.39%)p 0.58( 6.65%)d 7.19( 81.96%) 43. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 9.81%)d 9.19( 90.19%) 44. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 45. (0.00000) RY*( 9) O 4 s( 74.17%)p 0.05( 3.80%)d 0.30( 22.03%) 46. (0.00000) RY*(10) O 4 s( 2.99%)p 0.03( 0.10%)d32.39( 96.91%) 47. (0.00159) RY*( 1) H 5 s( 96.52%)p 0.04( 3.48%) 0.0133 0.9823 -0.1862 0.0126 0.0000 48. (0.00093) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 49. (0.00069) RY*( 3) H 5 s( 0.84%)p99.99( 99.16%) 0.0049 0.0914 0.5391 0.8373 0.0000 50. (0.00001) RY*( 4) H 5 s( 2.86%)p33.92( 97.14%) 51. (0.06979) BD*( 1) C 1 - H 2 ( 41.71%) 0.6459* C 1 s( 36.66%)p 1.73( 63.27%)d 0.00( 0.08%) 0.0001 -0.6034 -0.0496 -0.0053 0.0346 -0.0240 -0.7941 0.0170 0.0000 0.0000 0.0098 0.0000 0.0000 0.0251 0.0064 ( 58.29%) -0.7635* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0133 0.0007 0.0238 0.0000 52. (0.17963) BD*( 1) C 1 - O 3 ( 67.77%) 0.8232* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0409 0.0000 0.0368 -0.0204 0.0000 0.0000 ( 32.23%) -0.5677* O 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0088 0.0000 -0.0517 0.0294 0.0000 0.0000 53. (0.01418) BD*( 2) C 1 - O 3 ( 65.93%) 0.8120* C 1 s( 34.83%)p 1.87( 65.05%)d 0.00( 0.11%) -0.0001 0.5874 -0.0575 -0.0023 0.6881 0.0610 -0.4152 -0.0319 0.0000 0.0000 -0.0286 0.0000 0.0000 0.0143 -0.0108 ( 34.07%) -0.5837* O 3 s( 41.16%)p 1.42( 58.38%)d 0.01( 0.45%) 0.0000 0.6411 -0.0262 0.0008 -0.6690 0.0123 0.3689 -0.0069 0.0000 0.0000 -0.0494 0.0000 0.0000 0.0331 -0.0314 54. (0.09937) BD*( 1) C 1 - O 4 ( 68.97%) 0.8305* C 1 s( 28.81%)p 2.46( 70.91%)d 0.01( 0.27%) 0.0000 0.5355 -0.0352 -0.0098 -0.7193 -0.0437 -0.4343 -0.0354 0.0000 0.0000 0.0386 0.0000 0.0000 0.0278 -0.0219 ( 31.03%) -0.5571* O 4 s( 32.97%)p 2.03( 66.96%)d 0.00( 0.07%) 0.0000 0.5741 -0.0051 0.0001 0.7138 0.0099 0.4000 -0.0028 0.0000 0.0000 0.0228 0.0000 0.0000 -0.0012 -0.0145 55. (0.01049) BD*( 1) O 4 - H 5 ( 24.76%) 0.4976* O 4 s( 21.68%)p 3.61( 78.25%)d 0.00( 0.08%) 0.0002 -0.4653 0.0173 -0.0035 0.6861 0.0327 -0.5574 0.0066 0.0000 0.0000 0.0181 0.0000 0.0000 0.0137 0.0154 ( 75.24%) -0.8674* H 5 s( 99.78%)p 0.00( 0.22%) -0.9989 0.0063 -0.0366 0.0287 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 94.9 90.0 90.8 4.2 -- -- -- 2. BD ( 1) C 1 - O 3 90.0 331.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) C 1 - O 3 90.0 331.0 90.0 329.2 1.8 -- -- -- 4. BD ( 1) C 1 - O 4 90.0 208.4 90.0 211.6 3.2 -- -- -- 5. BD ( 1) O 4 - H 5 90.0 137.9 90.0 142.5 4.6 -- -- -- 9. LP ( 1) O 3 -- -- 90.0 329.2 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 60.2 -- -- -- -- 11. LP ( 1) O 4 -- -- 90.0 259.5 -- -- -- -- 12. LP ( 2) O 4 -- -- 0.0 0.0 -- -- -- -- 52. BD*( 1) C 1 - O 3 90.0 331.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) O 3 1.92 1.80 0.052 1. BD ( 1) C 1 - H 2 / 38. RY*( 2) O 4 0.72 1.80 0.032 1. BD ( 1) C 1 - H 2 / 54. BD*( 1) C 1 - O 4 1.47 0.93 0.034 2. BD ( 1) C 1 - O 3 / 39. RY*( 3) O 4 0.66 1.38 0.027 2. BD ( 1) C 1 - O 3 / 52. BD*( 1) C 1 - O 3 0.81 0.39 0.017 3. BD ( 2) C 1 - O 3 / 13. RY*( 1) C 1 1.01 1.89 0.039 3. BD ( 2) C 1 - O 3 / 55. BD*( 1) O 4 - H 5 1.29 1.50 0.039 5. BD ( 1) O 4 - H 5 / 16. RY*( 4) C 1 1.52 2.36 0.054 5. BD ( 1) O 4 - H 5 / 53. BD*( 2) C 1 - O 3 5.18 1.39 0.076 6. CR ( 1) C 1 / 54. BD*( 1) C 1 - O 4 0.57 10.57 0.071 6. CR ( 1) C 1 / 55. BD*( 1) O 4 - H 5 0.57 10.63 0.069 7. CR ( 1) O 3 / 13. RY*( 1) C 1 4.76 19.69 0.274 7. CR ( 1) O 3 / 14. RY*( 2) C 1 0.52 20.28 0.092 8. CR ( 1) O 4 / 13. RY*( 1) C 1 0.66 19.82 0.103 8. CR ( 1) O 4 / 14. RY*( 2) C 1 1.36 20.42 0.149 9. LP ( 1) O 3 / 13. RY*( 1) C 1 10.23 1.49 0.110 9. LP ( 1) O 3 / 14. RY*( 2) C 1 1.56 2.09 0.051 9. LP ( 1) O 3 / 21. RY*( 9) C 1 0.52 3.83 0.040 9. LP ( 1) O 3 / 51. BD*( 1) C 1 - H 2 1.70 1.08 0.039 9. LP ( 1) O 3 / 54. BD*( 1) C 1 - O 4 0.76 1.04 0.026 10. LP ( 2) O 3 / 13. RY*( 1) C 1 0.70 1.06 0.025 10. LP ( 2) O 3 / 14. RY*( 2) C 1 2.15 1.65 0.055 10. LP ( 2) O 3 / 16. RY*( 4) C 1 0.60 1.85 0.031 10. LP ( 2) O 3 / 17. RY*( 5) C 1 0.57 2.42 0.035 10. LP ( 2) O 3 / 23. RY*( 1) H 2 0.65 0.87 0.022 10. LP ( 2) O 3 / 35. RY*( 9) O 3 0.89 2.21 0.041 10. LP ( 2) O 3 / 51. BD*( 1) C 1 - H 2 20.83 0.65 0.106 10. LP ( 2) O 3 / 54. BD*( 1) C 1 - O 4 34.37 0.61 0.132 11. LP ( 1) O 4 / 14. RY*( 2) C 1 1.87 2.01 0.055 11. LP ( 1) O 4 / 17. RY*( 5) C 1 0.65 2.78 0.038 11. LP ( 1) O 4 / 49. RY*( 3) H 5 0.81 3.02 0.044 11. LP ( 1) O 4 / 51. BD*( 1) C 1 - H 2 4.09 1.00 0.058 11. LP ( 1) O 4 / 53. BD*( 2) C 1 - O 3 1.69 1.25 0.041 12. LP ( 2) O 4 / 15. RY*( 3) C 1 1.94 2.50 0.065 12. LP ( 2) O 4 / 19. RY*( 7) C 1 0.76 0.86 0.024 12. LP ( 2) O 4 / 48. RY*( 2) H 5 1.71 2.58 0.062 12. LP ( 2) O 4 / 52. BD*( 1) C 1 - O 3 46.66 0.34 0.113 52. BD*( 1) C 1 - O 3 / 15. RY*( 3) C 1 0.85 2.16 0.127 52. BD*( 1) C 1 - O 3 / 19. RY*( 7) C 1 0.91 0.52 0.064 52. BD*( 1) C 1 - O 3 / 29. RY*( 3) O 3 0.66 1.04 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O2) 1. BD ( 1) C 1 - H 2 1.99277 -0.58499 27(v),54(g),38(v) 2. BD ( 1) C 1 - O 3 1.99918 -0.39296 52(g),39(v) 3. BD ( 2) C 1 - O 3 1.99764 -1.09562 55(v),13(g) 4. BD ( 1) C 1 - O 4 1.99694 -0.93341 5. BD ( 1) O 4 - H 5 1.98771 -0.76609 53(v),16(v) 6. CR ( 1) C 1 1.99967 -10.22420 54(g),55(v) 7. CR ( 1) O 3 1.99981 -18.89410 13(v),14(v) 8. CR ( 1) O 4 1.99981 -19.02723 14(v),13(v) 9. LP ( 1) O 3 1.98427 -0.69668 13(v),51(v),14(v),54(v) 21(v) 10. LP ( 2) O 3 1.82905 -0.26344 54(v),51(v),14(v),35(g) 13(v),23(r),16(v),17(v) 11. LP ( 1) O 4 1.98003 -0.62002 51(v),14(v),53(v),49(v) 17(v) 12. LP ( 2) O 4 1.81568 -0.34281 52(v),15(v),48(v),19(v) 13. RY*( 1) C 1 0.01345 0.79463 14. RY*( 2) C 1 0.00915 1.38962 15. RY*( 3) C 1 0.00308 2.15312 16. RY*( 4) C 1 0.00210 1.59021 17. RY*( 5) C 1 0.00106 2.15931 18. RY*( 6) C 1 0.00003 2.00050 19. RY*( 7) C 1 0.00000 0.51251 20. RY*( 8) C 1 0.00000 2.00190 21. RY*( 9) C 1 0.00000 3.13636 22. RY*( 10) C 1 0.00001 2.24845 23. RY*( 1) H 2 0.00370 0.60460 24. RY*( 2) H 2 0.00004 2.17171 25. RY*( 3) H 2 0.00003 2.95252 26. RY*( 4) H 2 0.00003 2.45439 27. RY*( 1) O 3 0.00231 1.21306 28. RY*( 2) O 3 0.00109 1.71950 29. RY*( 3) O 3 0.00068 1.03786 30. RY*( 4) O 3 0.00022 2.39297 31. RY*( 5) O 3 0.00007 1.38772 32. RY*( 6) O 3 0.00000 3.11395 33. RY*( 7) O 3 0.00000 1.83126 34. RY*( 8) O 3 0.00000 1.75427 35. RY*( 9) O 3 0.00000 1.94909 36. RY*( 10) O 3 0.00000 1.91660 37. RY*( 1) O 4 0.00184 1.59876 38. RY*( 2) O 4 0.00099 1.21835 39. RY*( 3) O 4 0.00078 0.98659 40. RY*( 4) O 4 0.00008 1.56271 41. RY*( 5) O 4 0.00002 2.52308 42. RY*( 6) O 4 0.00000 2.31755 43. RY*( 7) O 4 0.00000 1.87602 44. RY*( 8) O 4 0.00000 1.86906 45. RY*( 9) O 4 0.00000 3.08162 46. RY*( 10) O 4 0.00000 2.27214 47. RY*( 1) H 5 0.00159 0.69386 48. RY*( 2) H 5 0.00093 2.23352 49. RY*( 3) H 5 0.00069 2.40117 50. RY*( 4) H 5 0.00001 2.86683 51. BD*( 1) C 1 - H 2 0.06979 0.38286 52. BD*( 1) C 1 - O 3 0.17963 -0.00322 19(g),15(g),29(g) 53. BD*( 2) C 1 - O 3 0.01418 0.62741 54. BD*( 1) C 1 - O 4 0.09937 0.34641 55. BD*( 1) O 4 - H 5 0.01049 0.40823 ------------------------------- Total Lewis 23.58254 ( 98.2606%) Valence non-Lewis 0.37346 ( 1.5561%) Rydberg non-Lewis 0.04400 ( 0.1833%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RB3LYP|6-31G(d,p)|C1H2O2|OPB16|21- Feb-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop(full,nbo)||Title Card Required||0,1|C,-1.3755359289,1. 6308723263,0.00000169|H,-2.4789024968,1.5357796716,0.0000025366|O,-0.7 942779838,2.6787149825,-0.000003957|O,-0.7326308174,0.4414331393,0.000 0068254|H,-1.382178073,-0.2772283198,0.000010275||Version=EM64W-G09Rev D.01|State=1-A|HF=-189.7541059|RMSD=9.973e-009|RMSF=1.182e-004|Dipole= -1.0247229,-1.1186384,0.0000059|Quadrupole=0.0985017,0.0873379,-0.1858 396,1.1176237,-0.0000052,-0.0000008|PG=C01 [X(C1H2O2)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 11:48:50 2017. 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: "\\icnas3.cc.ic.ac.uk\opb16\1styearlab\OPB16_HCO2H_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3755359289,1.6308723263,0.00000169 H,0,-2.4789024968,1.5357796716,0.0000025366 O,0,-0.7942779838,2.6787149825,-0.000003957 O,0,-0.7326308174,0.4414331393,0.0000068254 H,0,-1.382178073,-0.2772283198,0.000010275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3521 calculate D2E/DX2 analytically ! ! R4 R(4,5) 0.9687 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.9438 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 113.4659 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.5903 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 109.5001 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375536 1.630872 0.000002 2 1 0 -2.478902 1.535780 0.000003 3 8 0 -0.794278 2.678715 -0.000004 4 8 0 -0.732631 0.441433 0.000007 5 1 0 -1.382178 -0.277228 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107457 0.000000 3 O 1.198263 2.035746 0.000000 4 O 1.352070 2.060839 2.238131 0.000000 5 H 1.908112 2.118915 3.013839 0.968703 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130531 0.361853 0.000000 2 1 0 0.035028 1.465184 0.000001 3 8 0 1.178589 -0.219016 -0.000006 4 8 0 -1.058669 -0.281495 0.000005 5 1 0 -1.777572 0.367785 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 86.8000001 11.6227371 10.2502086 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 98 primitive gaussians, 55 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.8054469622 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 55 RedAO= T EigKep= 5.80D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\opb16\1styearlab\OPB16_HCO2H_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. Keep R1 ints in memory in canonical form, NReq=2090604. 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) = -189.754105857 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 55 NOA= 12 NOB= 12 NVA= 43 NVB= 43 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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 canonical form, NReq=2061056. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 2.87D-15 5.56D-09 XBig12= 2.34D+01 3.66D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.87D-15 5.56D-09 XBig12= 6.38D+00 6.82D-01. 15 vectors produced by pass 2 Test12= 2.87D-15 5.56D-09 XBig12= 2.40D-02 6.24D-02. 15 vectors produced by pass 3 Test12= 2.87D-15 5.56D-09 XBig12= 6.35D-05 1.90D-03. 15 vectors produced by pass 4 Test12= 2.87D-15 5.56D-09 XBig12= 6.66D-08 5.74D-05. 12 vectors produced by pass 5 Test12= 2.87D-15 5.56D-09 XBig12= 3.30D-11 1.29D-06. 3 vectors produced by pass 6 Test12= 2.87D-15 5.56D-09 XBig12= 1.99D-14 3.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 90 with 15 vectors. Isotropic polarizability for W= 0.000000 16.77 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21068 -19.15053 -10.32963 -1.11153 -1.03330 Alpha occ. eigenvalues -- -0.64046 -0.58229 -0.45455 -0.44691 -0.40185 Alpha occ. eigenvalues -- -0.32893 -0.28696 Alpha virt. eigenvalues -- -0.00060 0.04799 0.12079 0.26708 0.29037 Alpha virt. eigenvalues -- 0.50493 0.52599 0.65576 0.67165 0.76225 Alpha virt. eigenvalues -- 0.79965 0.85266 0.89875 0.93002 0.98535 Alpha virt. eigenvalues -- 1.06114 1.13842 1.33764 1.38461 1.42643 Alpha virt. eigenvalues -- 1.44483 1.58586 1.65247 1.79673 1.80995 Alpha virt. eigenvalues -- 1.82580 1.99898 2.05737 2.17704 2.35693 Alpha virt. eigenvalues -- 2.40999 2.45156 2.57522 2.70385 2.71255 Alpha virt. eigenvalues -- 2.80288 2.95141 3.08873 3.29477 3.51618 Alpha virt. eigenvalues -- 3.82636 3.90193 4.28289 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21068 -19.15053 -10.32963 -1.11153 -1.03330 1 1 C 1S 0.00000 0.00002 0.99282 -0.11668 -0.06071 2 2S 0.00035 0.00050 0.04799 0.22722 0.12424 3 2PX -0.00034 -0.00011 -0.00025 -0.01788 0.23314 4 2PY -0.00022 0.00004 -0.00079 -0.08837 -0.05882 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00237 -0.00330 -0.00475 0.04433 0.04206 7 3PX 0.00051 -0.00204 0.00101 -0.00750 -0.00720 8 3PY 0.00152 0.00173 -0.00256 0.03790 0.00654 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 -0.00079 -0.00825 0.01751 -0.00018 11 4YY 0.00004 -0.00024 -0.00897 -0.01302 -0.00612 12 4ZZ 0.00001 0.00000 -0.00986 -0.02023 -0.01081 13 4XY 0.00008 0.00049 -0.00024 0.00184 -0.02933 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 H 1S -0.00007 0.00001 -0.00040 0.03135 0.01076 17 2S -0.00034 -0.00048 0.00257 -0.01316 -0.00652 18 3PX 0.00001 -0.00002 0.00000 0.00029 0.00280 19 3PY 0.00006 0.00001 0.00016 -0.00708 -0.00272 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 O 1S -0.00006 0.99277 -0.00018 -0.09688 -0.17142 22 2S -0.00014 0.02581 0.00040 0.20782 0.37625 23 2PX 0.00002 -0.00113 -0.00004 -0.08667 -0.11970 24 2PY 0.00003 0.00062 -0.00002 0.03798 0.07407 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00133 0.01346 -0.00302 0.20169 0.33147 27 3PX -0.00044 -0.00142 0.00199 -0.03806 -0.03234 28 3PY -0.00004 0.00065 -0.00061 0.00930 0.02198 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00018 -0.00759 -0.00016 0.00680 0.00358 31 4YY -0.00013 -0.00795 0.00020 -0.00572 -0.00259 32 4ZZ -0.00007 -0.00809 0.00033 -0.00411 -0.00509 33 4XY -0.00006 -0.00030 0.00015 -0.00541 -0.00885 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 O 1S 0.99276 -0.00001 -0.00002 -0.16940 0.11809 37 2S 0.02598 -0.00011 0.00035 0.37352 -0.26517 38 2PX -0.00006 -0.00001 -0.00006 0.04332 0.01922 39 2PY 0.00106 0.00003 -0.00010 0.09345 -0.07059 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 3S 0.01203 0.00069 -0.00143 0.35342 -0.24902 42 3PX 0.00063 0.00026 -0.00134 0.03384 0.00603 43 3PY 0.00011 -0.00012 -0.00053 0.03670 -0.02869 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XX -0.00797 -0.00020 -0.00049 0.00699 0.00376 46 4YY -0.00800 -0.00004 -0.00002 0.00020 -0.00242 47 4ZZ -0.00802 -0.00010 0.00038 -0.00796 0.00353 48 4XY -0.00008 0.00009 -0.00036 0.00686 0.00076 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00031 0.00006 0.00013 0.10722 -0.09354 52 2S -0.00118 -0.00029 0.00041 0.00613 -0.01390 53 3PX -0.00019 -0.00007 0.00027 0.01502 -0.01257 54 3PY 0.00008 -0.00010 0.00010 -0.01110 0.00876 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.64046 -0.58229 -0.45455 -0.44691 -0.40185 1 1 C 1S -0.13126 -0.05800 0.04202 0.00000 -0.02096 2 2S 0.28909 0.11996 -0.11211 0.00000 0.05995 3 2PX -0.18752 0.07931 -0.31734 0.00000 -0.00269 4 2PY 0.04857 0.35437 0.08316 0.00000 -0.24902 5 2PZ 0.00000 0.00000 0.00000 0.35471 0.00000 6 3S 0.21944 0.10245 -0.07509 0.00000 -0.04204 7 3PX -0.05591 -0.01720 -0.08371 0.00000 -0.07651 8 3PY 0.04476 0.11324 0.01586 0.00000 -0.00563 9 3PZ 0.00000 0.00000 0.00000 0.18429 0.00000 10 4XX -0.01394 -0.00576 0.01231 0.00000 0.01055 11 4YY 0.00192 -0.00314 0.00379 0.00000 -0.01981 12 4ZZ -0.01308 -0.00203 0.00346 0.00000 -0.00494 13 4XY 0.01761 -0.01492 0.00825 0.00000 -0.01596 14 4XZ 0.00000 0.00000 0.00000 -0.00129 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01558 0.00000 16 2 H 1S 0.13662 0.21533 0.01053 0.00000 -0.14164 17 2S 0.05137 0.13008 0.02729 0.00000 -0.16213 18 3PX -0.00144 0.00093 -0.00433 0.00000 -0.00065 19 3PY -0.01000 -0.01116 0.00061 0.00000 0.00353 20 3PZ 0.00000 0.00000 0.00000 0.00641 0.00000 21 3 O 1S 0.07261 0.01417 -0.09501 0.00000 0.02132 22 2S -0.16701 -0.04128 0.19187 0.00000 -0.05419 23 2PX -0.07013 0.05184 0.38881 0.00000 -0.28533 24 2PY 0.02250 0.14137 -0.25774 0.00000 -0.04274 25 2PZ 0.00000 0.00000 0.00000 0.30577 0.00000 26 3S -0.18829 -0.00557 0.44125 0.00000 -0.02973 27 3PX -0.04628 0.01160 0.18605 0.00000 -0.18403 28 3PY 0.01485 0.07580 -0.12095 0.00000 -0.01915 29 3PZ 0.00000 0.00000 0.00000 0.16877 0.00000 30 4XX 0.00901 -0.00968 -0.02702 0.00000 0.01769 31 4YY 0.00167 0.00744 -0.01451 0.00000 -0.01301 32 4ZZ -0.00157 -0.00305 -0.00178 0.00000 -0.00487 33 4XY -0.00582 -0.00905 0.01706 0.00000 -0.00217 34 4XZ 0.00000 0.00000 0.00000 -0.02061 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.01068 0.00000 36 4 O 1S 0.04525 0.04118 0.02856 0.00000 0.06782 37 2S -0.10110 -0.09821 -0.05636 0.00000 -0.14235 38 2PX 0.39650 -0.26590 0.12984 0.00000 -0.01585 39 2PY 0.02494 0.18302 0.23879 0.00000 0.47178 40 2PZ 0.00000 0.00000 0.00000 0.40133 0.00000 41 3S -0.14660 -0.14456 -0.13325 0.00000 -0.31071 42 3PX 0.18242 -0.11546 0.06884 0.00000 0.01276 43 3PY 0.01070 0.09837 0.14064 0.00000 0.29102 44 3PZ 0.00000 0.00000 0.00000 0.25993 0.00000 45 4XX 0.00507 -0.00665 -0.00700 0.00000 0.00367 46 4YY 0.00325 0.01686 0.01843 0.00000 0.02901 47 4ZZ 0.00060 -0.00364 -0.00038 0.00000 -0.00273 48 4XY 0.02433 -0.00613 0.00727 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-0.00016 0.00000 45 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 46 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S -0.00004 -0.00001 -0.00001 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 O 1S 2.07571 37 2S -0.04186 0.51080 38 2PX 0.00000 0.00000 0.54906 39 2PY 0.00000 0.00000 0.00000 0.70016 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.77363 41 3S -0.03992 0.43885 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.13665 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.21634 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.27643 45 4XX -0.00057 0.00120 0.00000 0.00000 0.00000 46 4YY -0.00033 -0.00736 0.00000 0.00000 0.00000 47 4ZZ -0.00043 -0.00403 0.00000 0.00000 0.00000 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S -0.00129 0.02134 0.04911 0.04306 0.00000 52 2S 0.00064 -0.00901 0.01536 0.01133 0.00000 53 3PX -0.00028 0.00355 0.00064 0.00531 0.00000 54 3PY -0.00028 0.00368 0.00458 -0.00027 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00346 41 42 43 44 45 41 3S 0.77273 42 3PX 0.00000 0.14383 43 3PY 0.00000 0.00000 0.27209 44 3PZ 0.00000 0.00000 0.00000 0.39501 45 4XX -0.00031 0.00000 0.00000 0.00000 0.00065 46 4YY -0.01989 0.00000 0.00000 0.00000 -0.00003 47 4ZZ -0.00541 0.00000 0.00000 0.00000 0.00006 48 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5 H 1S 0.00809 0.04294 0.05004 0.00000 -0.00063 52 2S -0.05722 0.02401 0.02000 0.00000 -0.00006 53 3PX 0.00201 -0.00002 0.00236 0.00000 -0.00001 54 3PY 0.00314 0.00166 0.00026 0.00000 -0.00001 55 3PZ 0.00000 0.00000 0.00000 0.00490 0.00000 46 47 48 49 50 46 4YY 0.00310 47 4ZZ -0.00005 0.00042 48 4XY 0.00000 0.00000 0.00160 49 4XZ 0.00000 0.00000 0.00000 0.00024 50 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 51 5 H 1S 0.00479 -0.00069 0.00351 0.00000 0.00000 52 2S 0.00390 -0.00023 0.00042 0.00000 0.00000 53 3PX 0.00038 -0.00006 0.00001 0.00000 0.00000 54 3PY -0.00001 -0.00003 0.00010 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00032 51 52 53 54 55 51 5 H 1S 0.21087 52 2S 0.06705 0.06361 53 3PX 0.00000 0.00000 0.00126 54 3PY 0.00000 0.00000 0.00000 0.00112 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00082 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.72881 3 2PX 0.69363 4 2PY 0.73779 5 2PZ 0.50442 6 3S 0.33246 7 3PX 0.06071 8 3PY 0.17067 9 3PZ 0.28427 10 4XX 0.02286 11 4YY 0.00757 12 4ZZ -0.03039 13 4XY 0.03795 14 4XZ 0.02498 15 4YZ 0.00377 16 2 H 1S 0.53846 17 2S 0.37800 18 3PX 0.00117 19 3PY 0.00881 20 3PZ 0.00146 21 3 O 1S 1.99264 22 2S 0.91316 23 2PX 0.96940 24 2PY 1.07305 25 2PZ 0.83087 26 3S 1.00490 27 3PX 0.47699 28 3PY 0.58687 29 3PZ 0.53951 30 4XX -0.00137 31 4YY -0.00987 32 4ZZ -0.00753 33 4XY 0.00795 34 4XZ 0.00855 35 4YZ 0.00276 36 4 O 1S 1.99248 37 2S 0.90889 38 2PX 0.83958 39 2PY 1.00860 40 2PZ 1.07500 41 3S 0.93826 42 3PX 0.38949 43 3PY 0.56792 44 3PZ 0.70907 45 4XX 0.00718 46 4YY -0.00889 47 4ZZ -0.00961 48 4XY 0.01189 49 4XZ 0.00216 50 4YZ 0.00358 51 5 H 1S 0.49288 52 2S 0.14560 53 3PX 0.01533 54 3PY 0.01388 55 3PZ 0.00960 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.390699 0.360067 0.594174 0.232456 -0.006067 2 H 0.360067 0.720398 -0.062553 -0.091917 0.001903 3 O 0.594174 -0.062553 7.920513 -0.069202 0.004946 4 O 0.232456 -0.091917 -0.069202 8.099526 0.264738 5 H -0.006067 0.001903 0.004946 0.264738 0.411773 Mulliken charges: 1 1 C 0.428671 2 H 0.072101 3 O -0.387879 4 O -0.435601 5 H 0.322708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.500772 3 O -0.387879 4 O -0.112893 APT charges: 1 1 C 1.092769 2 H -0.054040 3 O -0.660901 4 O -0.657680 5 H 0.279852 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.038729 3 O -0.660901 4 O -0.377827 Electronic spatial extent (au): = 134.3411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8443 Y= 2.6035 Z= 0.0000 Tot= 3.8559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1995 YY= -16.1867 ZZ= -16.5680 XY= -1.5032 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1186 YY= 0.1314 ZZ= -0.2500 XY= -1.5032 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0109 YYY= 0.3269 ZZZ= 0.0000 XYY= -0.6186 XXY= 3.1682 XXZ= 0.0001 XZZ= -0.0415 YZZ= -0.3390 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.2733 YYYY= -30.2997 ZZZZ= -12.5947 XXXY= -5.5030 XXXZ= 0.0002 YYYX= -0.5846 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -22.0837 XXZZ= -19.3786 YYZZ= -7.5659 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.3261 N-N= 6.980544696224D+01 E-N=-5.857661789869D+02 KE= 1.881493177157D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.210677 29.027793 2 O -19.150531 29.028879 3 O -10.329633 15.884927 4 O -1.111533 2.545846 5 O -1.033303 2.797210 6 O -0.640461 2.093325 7 O -0.582294 1.475252 8 O -0.454554 2.500749 9 O -0.446907 1.765715 10 O -0.401847 2.268771 11 O -0.328933 2.378015 12 O -0.286963 2.308176 13 V -0.000599 2.152712 14 V 0.047990 1.268224 15 V 0.120795 1.433876 16 V 0.267085 1.459444 17 V 0.290375 2.541831 18 V 0.504930 1.929926 19 V 0.525986 2.152120 20 V 0.655759 2.953576 21 V 0.671654 2.262979 22 V 0.762249 2.829091 23 V 0.799653 2.602147 24 V 0.852662 2.587265 25 V 0.898746 3.507605 26 V 0.930018 2.942338 27 V 0.985354 3.464203 28 V 1.061142 3.054504 29 V 1.138423 2.642063 30 V 1.337642 2.479445 31 V 1.384608 2.695911 32 V 1.426430 2.632146 33 V 1.444828 2.699551 34 V 1.585856 2.632407 35 V 1.652470 2.892255 36 V 1.796730 3.154190 37 V 1.809946 2.835521 38 V 1.825795 3.309002 39 V 1.998981 3.464671 40 V 2.057372 3.417515 41 V 2.177045 3.328268 42 V 2.356927 3.804205 43 V 2.409989 3.731734 44 V 2.451561 3.484744 45 V 2.575221 3.718089 46 V 2.703848 4.445246 47 V 2.712547 3.850922 48 V 2.802876 4.600116 49 V 2.951413 4.718846 50 V 3.088726 5.099195 51 V 3.294770 5.502184 52 V 3.516178 5.971945 53 V 3.826358 9.970417 54 V 3.901930 9.971592 55 V 4.282894 9.765923 Total kinetic energy from orbitals= 1.881493177157D+02 Exact polarizability: 24.623 -2.473 16.683 0.000 0.000 9.001 Approx polarizability: 40.718 -5.914 23.056 0.000 0.000 12.117 ******************************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: 9379 in NPA, 12305 in NBO ( 268435291 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99967 -10.22412 2 C 1 S Val( 2S) 0.88384 -0.22835 3 C 1 S Ryd( 3S) 0.00906 1.01530 4 C 1 S Ryd( 4S) 0.00028 3.49256 5 C 1 px Val( 2p) 0.69112 0.00383 6 C 1 px Ryd( 3p) 0.01317 0.53500 7 C 1 py Val( 2p) 0.98397 -0.05672 8 C 1 py Ryd( 3p) 0.00639 0.70831 9 C 1 pz Val( 2p) 0.76463 -0.14452 10 C 1 pz Ryd( 3p) 0.00140 0.50262 11 C 1 dxy Ryd( 3d) 0.00284 2.51680 12 C 1 dxz Ryd( 3d) 0.00265 2.19690 13 C 1 dyz Ryd( 3d) 0.00045 1.96819 14 C 1 dx2y2 Ryd( 3d) 0.00341 2.74581 15 C 1 dz2 Ryd( 3d) 0.00048 2.36757 16 H 2 S Val( 1S) 0.87157 -0.01852 17 H 2 S Ryd( 2S) 0.00352 0.60528 18 H 2 px Ryd( 2p) 0.00005 2.46495 19 H 2 py Ryd( 2p) 0.00057 2.95245 20 H 2 pz Ryd( 2p) 0.00004 2.17171 21 O 3 S Cor( 1S) 1.99981 -18.89301 22 O 3 S Val( 2S) 1.71071 -0.90141 23 O 3 S Ryd( 3S) 0.00213 1.61766 24 O 3 S Ryd( 4S) 0.00008 3.48101 25 O 3 px Val( 2p) 1.63997 -0.30047 26 O 3 px Ryd( 3p) 0.00110 1.17890 27 O 3 py Val( 2p) 1.77054 -0.27335 28 O 3 py Ryd( 3p) 0.00185 1.11766 29 O 3 pz Val( 2p) 1.40767 -0.25048 30 O 3 pz Ryd( 3p) 0.00065 0.98198 31 O 3 dxy Ryd( 3d) 0.00539 2.23825 32 O 3 dxz Ryd( 3d) 0.00378 1.83039 33 O 3 dyz Ryd( 3d) 0.00134 1.80967 34 O 3 dx2y2 Ryd( 3d) 0.00550 2.07714 35 O 3 dz2 Ryd( 3d) 0.00168 1.98574 36 O 4 S Cor( 1S) 1.99981 -19.02693 37 O 4 S Val( 2S) 1.69815 -0.93475 38 O 4 S Ryd( 3S) 0.00201 1.49026 39 O 4 S Ryd( 4S) 0.00006 3.59231 40 O 4 px Val( 2p) 1.43880 -0.33303 41 O 4 px Ryd( 3p) 0.00193 1.11171 42 O 4 py Val( 2p) 1.74310 -0.35404 43 O 4 py Ryd( 3p) 0.00124 1.08592 44 O 4 pz Val( 2p) 1.81286 -0.34128 45 O 4 pz Ryd( 3p) 0.00099 0.90987 46 O 4 dxy Ryd( 3d) 0.00149 2.74267 47 O 4 dxz Ryd( 3d) 0.00021 1.95136 48 O 4 dyz Ryd( 3d) 0.00240 1.86890 49 O 4 dx2y2 Ryd( 3d) 0.00147 2.27700 50 O 4 dz2 Ryd( 3d) 0.00082 2.27997 51 H 5 S Val( 1S) 0.49912 0.09508 52 H 5 S Ryd( 2S) 0.00152 0.57971 53 H 5 px Ryd( 2p) 0.00087 2.72413 54 H 5 py Ryd( 2p) 0.00092 2.68042 55 H 5 pz Ryd( 2p) 0.00093 2.23352 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.63665 1.99967 3.32355 0.04013 5.36335 H 2 0.12424 0.00000 0.87157 0.00419 0.87576 O 3 -0.55219 1.99981 6.52889 0.02349 8.55219 O 4 -0.70533 1.99981 6.69292 0.01260 8.70533 H 5 0.49663 0.00000 0.49912 0.00425 0.50337 ======================================================================= * Total * 0.00000 5.99929 17.91605 0.08466 24.00000 Natural Population -------------------------------------------------------- Core 5.99929 ( 99.9882% of 6) Valence 17.91605 ( 99.5336% of 18) Natural Minimal Basis 23.91534 ( 99.6473% of 24) Natural Rydberg Basis 0.08466 ( 0.3527% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.88)2p( 2.44)3S( 0.01)3p( 0.02)3d( 0.01) H 2 1S( 0.87) O 3 [core]2S( 1.71)2p( 4.82)3d( 0.02) O 4 [core]2S( 1.70)2p( 4.99)3d( 0.01) H 5 1S( 0.50) 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 23.26103 0.73897 3 6 0 3 3 2 0.17 2(2) 1.90 22.38321 1.61679 3 7 0 2 2 2 1.04 3(3) 1.90 22.85744 1.14256 3 6 0 3 3 2 0.17 4(4) 1.90 22.38321 1.61679 3 7 0 2 2 2 1.04 5(5) 1.90 22.85744 1.14256 3 6 0 3 3 2 0.17 6(6) 1.90 22.38321 1.61679 3 7 0 2 2 2 1.04 7(7) 1.90 22.85744 1.14256 3 6 0 3 3 2 0.17 8(8) 1.90 22.38321 1.61679 3 7 0 2 2 2 1.04 9(9) 1.90 22.85744 1.14256 3 6 0 3 3 2 0.17 10(1) 1.80 23.58254 0.41746 3 5 0 4 0 1 0.17 11(2) 1.80 23.58254 0.41746 3 5 0 4 0 1 0.17 12(1) 1.70 23.58254 0.41746 3 5 0 4 0 1 0.17 13(2) 1.70 23.58254 0.41746 3 5 0 4 0 1 0.17 14(1) 1.60 23.58254 0.41746 3 5 0 4 0 1 0.17 15(2) 1.60 23.58254 0.41746 3 5 0 4 0 1 0.17 16(1) 1.50 23.08468 0.91532 3 4 0 5 0 3 0.73 17(2) 1.50 23.08468 0.91532 3 4 0 5 0 3 0.73 18(1) 1.80 23.58254 0.41746 3 5 0 4 0 1 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99929 ( 99.988% of 6) Valence Lewis 17.58325 ( 97.685% of 18) ================== ============================ Total Lewis 23.58254 ( 98.261% of 24) ----------------------------------------------------- Valence non-Lewis 0.37346 ( 1.556% of 24) Rydberg non-Lewis 0.04400 ( 0.183% of 24) ================== ============================ Total non-Lewis 0.41746 ( 1.739% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99277) BD ( 1) C 1 - H 2 ( 58.29%) 0.7635* C 1 s( 36.66%)p 1.73( 63.27%)d 0.00( 0.08%) -0.0001 0.6034 0.0496 0.0053 -0.0346 0.0240 0.7941 -0.0170 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0251 -0.0064 ( 41.71%) 0.6459* H 2 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0133 -0.0007 -0.0238 0.0000 2. (1.99918) BD ( 1) C 1 - O 3 ( 32.23%) 0.5677* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0409 0.0000 0.0368 -0.0204 0.0000 0.0000 ( 67.77%) 0.8232* O 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0088 0.0000 -0.0517 0.0294 0.0000 0.0000 3. (1.99764) BD ( 2) C 1 - O 3 ( 34.07%) 0.5837* C 1 s( 34.83%)p 1.87( 65.05%)d 0.00( 0.11%) -0.0001 0.5874 -0.0575 -0.0023 0.6881 0.0610 -0.4152 -0.0319 0.0000 0.0000 -0.0286 0.0000 0.0000 0.0143 -0.0108 ( 65.93%) 0.8120* O 3 s( 41.16%)p 1.42( 58.38%)d 0.01( 0.45%) 0.0000 0.6411 -0.0262 0.0008 -0.6690 0.0123 0.3689 -0.0069 0.0000 0.0000 -0.0494 0.0000 0.0000 0.0331 -0.0314 4. (1.99694) BD ( 1) C 1 - O 4 ( 31.03%) 0.5571* C 1 s( 28.81%)p 2.46( 70.91%)d 0.01( 0.27%) 0.0000 0.5355 -0.0352 -0.0098 -0.7193 -0.0437 -0.4343 -0.0354 0.0000 0.0000 0.0386 0.0000 0.0000 0.0278 -0.0219 ( 68.97%) 0.8305* O 4 s( 32.97%)p 2.03( 66.96%)d 0.00( 0.07%) 0.0000 0.5741 -0.0051 0.0001 0.7138 0.0099 0.4000 -0.0028 0.0000 0.0000 0.0228 0.0000 0.0000 -0.0012 -0.0145 5. (1.98771) BD ( 1) O 4 - H 5 ( 75.24%) 0.8674* O 4 s( 21.68%)p 3.61( 78.25%)d 0.00( 0.08%) -0.0002 0.4653 -0.0173 0.0035 -0.6861 -0.0327 0.5574 -0.0066 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0137 -0.0154 ( 24.76%) 0.4976* H 5 s( 99.78%)p 0.00( 0.22%) 0.9989 -0.0063 0.0366 -0.0287 0.0000 6. (1.99967) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99981) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99981) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.98427) LP ( 1) O 3 s( 58.82%)p 0.70( 41.13%)d 0.00( 0.06%) -0.0004 0.7668 0.0141 -0.0007 0.5504 0.0015 -0.3291 0.0002 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0099 0.0131 10. (1.82905) LP ( 2) O 3 s( 0.03%)p99.99( 99.69%)d 8.70( 0.28%) -0.0002 0.0172 -0.0054 0.0012 0.4948 0.0060 0.8671 0.0084 0.0000 0.0000 -0.0278 0.0000 0.0000 -0.0453 -0.0007 11. (1.98003) LP ( 1) O 4 s( 45.37%)p 1.20( 54.56%)d 0.00( 0.07%) 0.0000 0.6735 0.0089 -0.0023 -0.1342 0.0007 -0.7263 0.0082 0.0000 0.0000 -0.0072 0.0000 0.0000 0.0236 0.0086 12. (1.81568) LP ( 2) O 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0125 0.0000 0.0086 0.0363 0.0000 0.0000 13. (0.01345) RY*( 1) C 1 s( 11.23%)p 7.31( 82.10%)d 0.59( 6.67%) 0.0000 0.0403 0.3166 -0.1020 0.0785 -0.8652 -0.0074 0.2573 0.0000 0.0000 0.1754 0.0000 0.0000 0.1794 -0.0615 14. (0.00915) RY*( 2) C 1 s( 34.92%)p 0.95( 33.04%)d 0.92( 32.05%) 0.0000 0.0371 0.5897 -0.0089 -0.0264 0.2132 -0.0801 0.5271 0.0000 0.0000 -0.2815 0.0000 0.0000 -0.4906 0.0223 15. (0.00308) RY*( 3) C 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0315 0.0653 0.0000 0.9905 0.1172 0.0000 0.0000 16. (0.00210) RY*( 4) C 1 s( 12.43%)p 3.77( 46.90%)d 3.27( 40.66%) 0.0000 -0.0140 0.2833 0.2094 0.0259 -0.1869 -0.0313 -0.6576 0.0000 0.0000 0.2449 0.0000 0.0000 -0.5888 -0.0015 17. (0.00106) RY*( 5) C 1 s( 0.42%)p40.47( 16.96%)d99.99( 82.62%) 0.0000 0.0081 0.0564 -0.0307 0.0216 0.2950 -0.0011 0.2865 0.0000 0.0000 0.9077 0.0000 0.0000 -0.0189 -0.0439 18. (0.00003) RY*( 6) C 1 s( 44.20%)p 0.44( 19.50%)d 0.82( 36.30%) 19. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 20. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 21. (0.00000) RY*( 9) C 1 s( 92.20%)p 0.02( 1.39%)d 0.07( 6.41%) 22. (0.00001) RY*(10) C 1 s( 4.30%)p 0.21( 0.88%)d22.03( 94.81%) 23. (0.00370) RY*( 1) H 2 s( 99.34%)p 0.01( 0.66%) -0.0122 0.9966 0.0692 0.0423 0.0000 24. (0.00004) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 25. (0.00003) RY*( 3) H 2 s( 0.23%)p99.99( 99.77%) 26. (0.00003) RY*( 4) H 2 s( 0.48%)p99.99( 99.52%) 27. (0.00231) RY*( 1) O 3 s( 1.18%)p80.91( 95.46%)d 2.84( 3.36%) 0.0000 0.0041 0.0870 -0.0649 0.0026 -0.5378 0.0205 -0.8154 0.0000 0.0000 0.1582 0.0000 0.0000 0.0917 0.0111 28. (0.00109) RY*( 2) O 3 s( 76.02%)p 0.30( 22.95%)d 0.01( 1.04%) 0.0000 0.0100 0.8673 0.0890 -0.0261 -0.3618 0.0165 0.3125 0.0000 0.0000 -0.0535 0.0000 0.0000 -0.0245 0.0830 29. (0.00068) RY*( 3) O 3 s( 0.00%)p 1.00( 95.15%)d 0.05( 4.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 0.9754 0.0000 -0.0064 0.2202 0.0000 0.0000 30. (0.00022) RY*( 4) O 3 s( 16.33%)p 0.82( 13.40%)d 4.30( 70.26%) 0.0000 -0.0236 0.1655 0.3680 0.0503 0.2621 -0.0203 -0.2498 0.0000 0.0000 -0.6115 0.0000 0.0000 0.5101 -0.2616 31. (0.00007) RY*( 5) O 3 s( 45.32%)p 1.02( 46.40%)d 0.18( 8.28%) 32. (0.00000) RY*( 6) O 3 s( 51.74%)p 0.17( 8.64%)d 0.77( 39.63%) 33. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 34. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 4.94%)d19.26( 95.06%) 35. (0.00000) RY*( 9) O 3 s( 5.53%)p 2.50( 13.82%)d14.57( 80.65%) 36. (0.00000) RY*(10) O 3 s( 3.86%)p 0.03( 0.13%)d24.86( 96.01%) 37. (0.00184) RY*( 1) O 4 s( 75.24%)p 0.27( 20.41%)d 0.06( 4.35%) 0.0000 0.0039 0.8624 0.0930 -0.0100 -0.0504 0.0090 -0.4488 0.0000 0.0000 0.2072 0.0000 0.0000 0.0184 -0.0139 38. (0.00099) RY*( 2) O 4 s( 12.93%)p 5.94( 76.83%)d 0.79( 10.24%) 0.0000 0.0004 0.3561 -0.0499 0.0021 -0.3609 0.0038 0.7988 0.0000 0.0000 0.2066 0.0000 0.0000 -0.2404 0.0436 39. (0.00078) RY*( 3) O 4 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.9493 0.0000 0.3130 -0.0259 0.0000 0.0000 40. (0.00008) RY*( 4) O 4 s( 9.51%)p 8.39( 79.72%)d 1.13( 10.77%) 41. (0.00002) RY*( 5) O 4 s( 13.75%)p 0.92( 12.71%)d 5.35( 73.54%) 42. (0.00000) RY*( 6) O 4 s( 11.39%)p 0.58( 6.65%)d 7.19( 81.96%) 43. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 9.81%)d 9.19( 90.19%) 44. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 45. (0.00000) RY*( 9) O 4 s( 74.17%)p 0.05( 3.80%)d 0.30( 22.03%) 46. (0.00000) RY*(10) O 4 s( 2.99%)p 0.03( 0.10%)d32.39( 96.91%) 47. (0.00159) RY*( 1) H 5 s( 96.52%)p 0.04( 3.48%) 0.0133 0.9823 -0.1862 0.0126 0.0000 48. (0.00093) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 49. (0.00069) RY*( 3) H 5 s( 0.84%)p99.99( 99.16%) 0.0049 0.0914 0.5391 0.8373 0.0000 50. (0.00001) RY*( 4) H 5 s( 2.86%)p33.92( 97.14%) 51. (0.06979) BD*( 1) C 1 - H 2 ( 41.71%) 0.6459* C 1 s( 36.66%)p 1.73( 63.27%)d 0.00( 0.08%) 0.0001 -0.6034 -0.0496 -0.0053 0.0346 -0.0240 -0.7941 0.0170 0.0000 0.0000 0.0098 0.0000 0.0000 0.0251 0.0064 ( 58.29%) -0.7635* H 2 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0133 0.0007 0.0238 0.0000 52. (0.17963) BD*( 1) C 1 - O 3 ( 67.77%) 0.8232* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0409 0.0000 0.0368 -0.0204 0.0000 0.0000 ( 32.23%) -0.5677* O 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0088 0.0000 -0.0517 0.0294 0.0000 0.0000 53. (0.01418) BD*( 2) C 1 - O 3 ( 65.93%) 0.8120* C 1 s( 34.83%)p 1.87( 65.05%)d 0.00( 0.11%) -0.0001 0.5874 -0.0575 -0.0023 0.6881 0.0610 -0.4152 -0.0319 0.0000 0.0000 -0.0286 0.0000 0.0000 0.0143 -0.0108 ( 34.07%) -0.5837* O 3 s( 41.16%)p 1.42( 58.38%)d 0.01( 0.45%) 0.0000 0.6411 -0.0262 0.0008 -0.6690 0.0123 0.3689 -0.0069 0.0000 0.0000 -0.0494 0.0000 0.0000 0.0331 -0.0314 54. (0.09937) BD*( 1) C 1 - O 4 ( 68.97%) 0.8305* C 1 s( 28.81%)p 2.46( 70.91%)d 0.01( 0.27%) 0.0000 0.5355 -0.0352 -0.0098 -0.7193 -0.0437 -0.4343 -0.0354 0.0000 0.0000 0.0386 0.0000 0.0000 0.0278 -0.0219 ( 31.03%) -0.5571* O 4 s( 32.97%)p 2.03( 66.96%)d 0.00( 0.07%) 0.0000 0.5741 -0.0051 0.0001 0.7138 0.0099 0.4000 -0.0028 0.0000 0.0000 0.0228 0.0000 0.0000 -0.0012 -0.0145 55. (0.01049) BD*( 1) O 4 - H 5 ( 24.76%) 0.4976* O 4 s( 21.68%)p 3.61( 78.25%)d 0.00( 0.08%) 0.0002 -0.4653 0.0173 -0.0035 0.6861 0.0327 -0.5574 0.0066 0.0000 0.0000 0.0181 0.0000 0.0000 0.0137 0.0154 ( 75.24%) -0.8674* H 5 s( 99.78%)p 0.00( 0.22%) -0.9989 0.0063 -0.0366 0.0287 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 94.9 90.0 90.8 4.2 -- -- -- 2. BD ( 1) C 1 - O 3 90.0 331.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 2) C 1 - O 3 90.0 331.0 90.0 329.2 1.8 -- -- -- 4. BD ( 1) C 1 - O 4 90.0 208.4 90.0 211.6 3.2 -- -- -- 5. BD ( 1) O 4 - H 5 90.0 137.9 90.0 142.5 4.6 -- -- -- 9. LP ( 1) O 3 -- -- 90.0 329.2 -- -- -- -- 10. LP ( 2) O 3 -- -- 90.0 60.2 -- -- -- -- 11. LP ( 1) O 4 -- -- 90.0 259.5 -- -- -- -- 12. LP ( 2) O 4 -- -- 0.0 0.0 -- -- -- -- 52. BD*( 1) C 1 - O 3 90.0 331.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 27. RY*( 1) O 3 1.92 1.80 0.052 1. BD ( 1) C 1 - H 2 / 38. RY*( 2) O 4 0.72 1.80 0.032 1. BD ( 1) C 1 - H 2 / 54. BD*( 1) C 1 - O 4 1.47 0.93 0.034 2. BD ( 1) C 1 - O 3 / 39. RY*( 3) O 4 0.66 1.38 0.027 2. BD ( 1) C 1 - O 3 / 52. BD*( 1) C 1 - O 3 0.81 0.39 0.017 3. BD ( 2) C 1 - O 3 / 13. RY*( 1) C 1 1.01 1.89 0.039 3. BD ( 2) C 1 - O 3 / 55. BD*( 1) O 4 - H 5 1.29 1.50 0.039 5. BD ( 1) O 4 - H 5 / 16. RY*( 4) C 1 1.52 2.36 0.054 5. BD ( 1) O 4 - H 5 / 53. BD*( 2) C 1 - O 3 5.18 1.39 0.076 6. CR ( 1) C 1 / 54. BD*( 1) C 1 - O 4 0.57 10.57 0.071 6. CR ( 1) C 1 / 55. BD*( 1) O 4 - H 5 0.57 10.63 0.069 7. CR ( 1) O 3 / 13. RY*( 1) C 1 4.76 19.69 0.274 7. CR ( 1) O 3 / 14. RY*( 2) C 1 0.52 20.28 0.092 8. CR ( 1) O 4 / 13. RY*( 1) C 1 0.66 19.82 0.103 8. CR ( 1) O 4 / 14. RY*( 2) C 1 1.36 20.42 0.149 9. LP ( 1) O 3 / 13. RY*( 1) C 1 10.23 1.49 0.110 9. LP ( 1) O 3 / 14. RY*( 2) C 1 1.56 2.09 0.051 9. LP ( 1) O 3 / 21. RY*( 9) C 1 0.52 3.83 0.040 9. LP ( 1) O 3 / 51. BD*( 1) C 1 - H 2 1.70 1.08 0.039 9. LP ( 1) O 3 / 54. BD*( 1) C 1 - O 4 0.76 1.04 0.026 10. LP ( 2) O 3 / 13. RY*( 1) C 1 0.70 1.06 0.025 10. LP ( 2) O 3 / 14. RY*( 2) C 1 2.15 1.65 0.055 10. LP ( 2) O 3 / 16. RY*( 4) C 1 0.60 1.85 0.031 10. LP ( 2) O 3 / 17. RY*( 5) C 1 0.57 2.42 0.035 10. LP ( 2) O 3 / 23. RY*( 1) H 2 0.65 0.87 0.022 10. LP ( 2) O 3 / 35. RY*( 9) O 3 0.89 2.21 0.041 10. LP ( 2) O 3 / 51. BD*( 1) C 1 - H 2 20.83 0.65 0.106 10. LP ( 2) O 3 / 54. BD*( 1) C 1 - O 4 34.37 0.61 0.132 11. LP ( 1) O 4 / 14. RY*( 2) C 1 1.87 2.01 0.055 11. LP ( 1) O 4 / 17. RY*( 5) C 1 0.65 2.78 0.038 11. LP ( 1) O 4 / 49. RY*( 3) H 5 0.81 3.02 0.044 11. LP ( 1) O 4 / 51. BD*( 1) C 1 - H 2 4.09 1.00 0.058 11. LP ( 1) O 4 / 53. BD*( 2) C 1 - O 3 1.69 1.25 0.041 12. LP ( 2) O 4 / 15. RY*( 3) C 1 1.94 2.50 0.065 12. LP ( 2) O 4 / 19. RY*( 7) C 1 0.76 0.86 0.024 12. LP ( 2) O 4 / 48. RY*( 2) H 5 1.71 2.58 0.062 12. LP ( 2) O 4 / 52. BD*( 1) C 1 - O 3 46.66 0.34 0.113 52. BD*( 1) C 1 - O 3 / 15. RY*( 3) C 1 0.85 2.16 0.127 52. BD*( 1) C 1 - O 3 / 19. RY*( 7) C 1 0.91 0.52 0.064 52. BD*( 1) C 1 - O 3 / 29. RY*( 3) O 3 0.66 1.04 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O2) 1. BD ( 1) C 1 - H 2 1.99277 -0.58499 27(v),54(g),38(v) 2. BD ( 1) C 1 - O 3 1.99918 -0.39296 52(g),39(v) 3. BD ( 2) C 1 - O 3 1.99764 -1.09562 55(v),13(g) 4. BD ( 1) C 1 - O 4 1.99694 -0.93341 5. BD ( 1) O 4 - H 5 1.98771 -0.76609 53(v),16(v) 6. CR ( 1) C 1 1.99967 -10.22420 54(g),55(v) 7. CR ( 1) O 3 1.99981 -18.89410 13(v),14(v) 8. CR ( 1) O 4 1.99981 -19.02723 14(v),13(v) 9. LP ( 1) O 3 1.98427 -0.69668 13(v),51(v),14(v),54(v) 21(v) 10. LP ( 2) O 3 1.82905 -0.26344 54(v),51(v),14(v),35(g) 13(v),23(r),16(v),17(v) 11. LP ( 1) O 4 1.98003 -0.62002 51(v),14(v),53(v),49(v) 17(v) 12. LP ( 2) O 4 1.81568 -0.34281 52(v),15(v),48(v),19(v) 13. RY*( 1) C 1 0.01345 0.79463 14. RY*( 2) C 1 0.00915 1.38962 15. RY*( 3) C 1 0.00308 2.15312 16. RY*( 4) C 1 0.00210 1.59021 17. RY*( 5) C 1 0.00106 2.15931 18. RY*( 6) C 1 0.00003 2.00050 19. RY*( 7) C 1 0.00000 0.51251 20. RY*( 8) C 1 0.00000 2.00190 21. RY*( 9) C 1 0.00000 3.13636 22. RY*( 10) C 1 0.00001 2.24845 23. RY*( 1) H 2 0.00370 0.60460 24. RY*( 2) H 2 0.00004 2.17171 25. RY*( 3) H 2 0.00003 2.95252 26. RY*( 4) H 2 0.00003 2.45439 27. RY*( 1) O 3 0.00231 1.21306 28. RY*( 2) O 3 0.00109 1.71950 29. RY*( 3) O 3 0.00068 1.03786 30. RY*( 4) O 3 0.00022 2.39297 31. RY*( 5) O 3 0.00007 1.38772 32. RY*( 6) O 3 0.00000 3.11395 33. RY*( 7) O 3 0.00000 1.83126 34. RY*( 8) O 3 0.00000 1.75427 35. RY*( 9) O 3 0.00000 1.94909 36. RY*( 10) O 3 0.00000 1.91660 37. RY*( 1) O 4 0.00184 1.59876 38. RY*( 2) O 4 0.00099 1.21835 39. RY*( 3) O 4 0.00078 0.98659 40. RY*( 4) O 4 0.00008 1.56271 41. RY*( 5) O 4 0.00002 2.52308 42. RY*( 6) O 4 0.00000 2.31755 43. RY*( 7) O 4 0.00000 1.87602 44. RY*( 8) O 4 0.00000 1.86906 45. RY*( 9) O 4 0.00000 3.08162 46. RY*( 10) O 4 0.00000 2.27214 47. RY*( 1) H 5 0.00159 0.69386 48. RY*( 2) H 5 0.00093 2.23352 49. RY*( 3) H 5 0.00069 2.40117 50. RY*( 4) H 5 0.00001 2.86683 51. BD*( 1) C 1 - H 2 0.06979 0.38286 52. BD*( 1) C 1 - O 3 0.17963 -0.00322 19(g),15(g),29(g) 53. BD*( 2) C 1 - O 3 0.01418 0.62741 54. BD*( 1) C 1 - O 4 0.09937 0.34641 55. BD*( 1) O 4 - H 5 0.01049 0.40823 ------------------------------- Total Lewis 23.58254 ( 98.2606%) Valence non-Lewis 0.37346 ( 1.5561%) Rydberg non-Lewis 0.04400 ( 0.1833%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -21.6902 -15.8342 -9.0943 -0.0012 0.0001 0.0018 Low frequencies --- 529.2509 659.1694 1042.1968 Diagonal vibrational polarizability: 6.6713409 2.1601413 8.9236340 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 529.2505 659.1694 1042.1967 Red. masses -- 1.1202 6.3657 1.6841 Frc consts -- 0.1849 1.6296 1.0777 IR Inten -- 92.6337 8.9826 0.9627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.02 -0.34 0.00 0.00 0.00 0.23 2 1 0.00 0.00 0.16 -0.07 -0.34 0.00 0.00 0.00 -0.97 3 8 0.00 0.00 -0.05 0.33 0.17 0.00 0.00 0.00 -0.06 4 8 0.00 0.00 0.06 -0.36 0.06 0.00 0.00 0.00 -0.05 5 1 0.00 0.00 -0.98 0.20 0.67 0.00 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 1131.8211 1285.0649 1443.4321 Red. masses -- 2.3465 1.7345 1.1645 Frc consts -- 1.7711 1.6876 1.4295 IR Inten -- 28.6500 329.4157 1.3037 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.18 0.00 0.10 0.14 0.00 -0.04 -0.06 0.00 2 1 0.38 0.18 0.00 0.03 0.14 0.00 0.99 0.02 0.00 3 8 0.09 -0.05 0.00 -0.05 -0.01 0.00 -0.05 0.06 0.00 4 8 -0.18 -0.07 0.00 -0.07 -0.14 0.00 0.01 -0.02 0.00 5 1 -0.64 -0.56 0.00 0.66 0.70 0.00 0.05 0.02 0.00 7 8 9 A A A Frequencies -- 1899.4700 2966.9726 3790.3137 Red. masses -- 8.1989 1.0897 1.0661 Frc consts -- 17.4290 5.6520 9.0240 IR Inten -- 257.9655 94.4968 40.1759 Atom AN X Y Z X Y Z X Y Z 1 6 0.58 -0.27 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 2 1 -0.32 -0.41 0.00 -0.07 0.99 0.00 0.00 0.00 0.00 3 8 -0.36 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.04 0.03 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 5 1 -0.27 -0.26 0.00 0.00 -0.02 0.00 -0.75 0.66 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 46.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 20.79195 155.27678 176.06873 X 0.99984 -0.01768 0.00000 Y 0.01768 0.99984 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.16574 0.55780 0.49193 Rotational constants (GHZ): 86.80000 11.62274 10.25021 Zero-point vibrational energy 88210.8 (Joules/Mol) 21.08288 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 761.47 948.40 1499.49 1628.44 1848.92 (Kelvin) 2076.77 2732.91 4268.81 5453.41 Zero-point correction= 0.033598 (Hartree/Particle) Thermal correction to Energy= 0.036836 Thermal correction to Enthalpy= 0.037780 Thermal correction to Gibbs Free Energy= 0.009510 Sum of electronic and zero-point Energies= -189.720508 Sum of electronic and thermal Energies= -189.717270 Sum of electronic and thermal Enthalpies= -189.716326 Sum of electronic and thermal Free Energies= -189.744596 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.115 8.908 59.499 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.404 Rotational 0.889 2.981 20.969 Vibrational 21.338 2.946 1.127 Vibration 1 0.884 1.185 0.589 Q Log10(Q) Ln(Q) Total Bot 0.422320D-04 -4.374358 -10.072332 Total V=0 0.120084D+12 11.079484 25.511454 Vib (Bot) 0.403445D-15 -15.394216 -35.446492 Vib (Bot) 1 0.302391D+00 -0.519431 -1.196034 Vib (V=0) 0.114717D+01 0.059626 0.137294 Vib (V=0) 1 0.108433D+01 0.035161 0.080961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122651D+08 7.088670 16.322265 Rotational 0.853470D+04 3.931188 9.051896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029234 0.000007682 -0.000000094 2 1 -0.000102571 0.000135852 0.000000029 3 8 -0.000048966 0.000237232 0.000000038 4 8 0.000066970 -0.000333342 0.000000017 5 1 0.000055334 -0.000047423 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333342 RMS 0.000118175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000393060 RMS 0.000161833 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31229 R2 0.02945 0.93252 R3 0.01831 0.07803 0.41575 R4 0.00003 -0.00213 0.00039 0.51636 A1 0.00401 0.01471 -0.03828 -0.00278 0.12070 A2 0.01153 -0.04065 0.01139 -0.00911 -0.03517 A3 -0.01554 0.02594 0.02690 0.01189 -0.08552 A4 0.00182 0.00515 0.04665 0.01675 -0.01138 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.12832 A3 -0.09314 0.17867 A4 -0.01232 0.02370 0.17588 D1 0.00000 0.00000 0.00000 0.03704 D2 0.00000 0.00000 0.00000 -0.01361 0.01164 D3 0.00000 0.00000 0.00000 0.01989 -0.00067 D3 D3 0.01732 ITU= 0 Eigenvalues --- 0.01310 0.05290 0.14886 0.16342 0.25502 Eigenvalues --- 0.31971 0.42586 0.51847 0.94914 Angle between quadratic step and forces= 30.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071145 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09279 0.00009 0.00000 0.00024 0.00024 2.09303 R2 2.26439 0.00018 0.00000 0.00016 0.00016 2.26455 R3 2.55504 0.00039 0.00000 0.00070 0.00070 2.55575 R4 1.83058 0.00000 0.00000 -0.00002 -0.00002 1.83056 A1 2.16323 -0.00022 0.00000 -0.00109 -0.00109 2.16214 A2 1.98035 0.00008 0.00000 0.00066 0.00066 1.98102 A3 2.13960 0.00014 0.00000 0.00042 0.00042 2.14003 A4 1.91114 0.00013 0.00000 0.00048 0.00048 1.91162 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.001557 0.001800 YES RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-3.721600D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1075 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1983 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3521 -DE/DX = 0.0004 ! ! R4 R(4,5) 0.9687 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.9438 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 113.4659 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 122.5903 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 109.5001 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RB3LYP|6-31G(d,p)|C1H2O2|OPB16|21- Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|C,-1.3755359289,1.6308723263,0. 00000169|H,-2.4789024968,1.5357796716,0.0000025366|O,-0.7942779838,2.6 787149825,-0.000003957|O,-0.7326308174,0.4414331393,0.0000068254|H,-1. 382178073,-0.2772283198,0.000010275||Version=EM64W-G09RevD.01|State=1- A|HF=-189.7541059|RMSD=2.246e-009|RMSF=1.182e-004|ZeroPoint=0.0335977| Thermal=0.0368361|Dipole=-1.0247231,-1.1186387,0.0000059|DipoleDeriv=1 .0766587,-0.1532457,0.0000003,-0.0207961,1.8791349,-0.0000073,-0.00000 04,-0.0000073,0.3225134,-0.2251985,-0.0068807,0.0000002,-0.0603542,-0. 0094533,0.0000004,0.0000003,0.0000004,0.072531,-0.5969565,-0.2957567,0 .0000015,-0.1242643,-1.0281106,0.0000032,0.0000008,0.0000035,-0.357637 1,-0.4393613,0.5541035,-0.0000026,0.2535843,-1.1417119,0.0000035,-0.00 00011,0.0000032,-0.3919654,0.1848576,-0.0982202,0.0000005,-0.0481697,0 .3001409,0.0000003,0.0000003,0.0000002,0.3545581|Polar=16.6845504,2.47 61254,24.6208992,-0.000016,-0.0000761,9.000739|PG=C01 [X(C1H2O2)]|NIma g=0||0.76278528,0.24402119,0.95553117,-0.00000154,-0.00000390,0.190171 82,-0.27211044,-0.00792436,0.00000012,0.31114959,-0.01291116,-0.059652 35,-0.00000003,0.01687715,0.07401320,0.00000012,-0.00000003,-0.0649784 2,-0.00000020,-0.00000025,0.02354477,-0.30849508,-0.32014941,0.0000017 5,-0.01830474,-0.04191654,0.00000024,0.28525196,-0.32435415,-0.6309216 8,0.00000300,-0.02080113,-0.00978165,0.00000018,0.35402032,0.73893030, 0.00000178,0.00000301,-0.07148496,0.00000012,0.00000018,0.02260549,-0. 00000193,-0.00000376,0.02919455,-0.19502827,0.06216907,-0.00000022,-0. 01986061,0.03616868,-0.00000014,0.04153370,-0.01287506,0.00000005,0.43 725156,0.13084514,-0.23290523,0.00000080,0.01136790,-0.00704099,0.0000 0012,-0.00097019,-0.09287484,0.00000051,0.11626368,0.61481936,-0.00000 052,0.00000081,-0.04697902,-0.00000004,0.00000011,0.02004408,-0.000000 01,0.00000052,0.01251554,-0.00000069,-0.00000273,0.02293098,0.01284851 ,0.02188349,-0.00000011,-0.00087380,0.00178186,0.,0.00001416,0.0040100 3,-0.00000002,-0.26389638,-0.25750654,0.00000125,0.25190751,-0.0376010 2,-0.03205191,0.00000013,0.00048043,0.00246178,-0.00000001,0.00901582, -0.00535213,0.00000005,-0.20172638,-0.28199830,0.00000129,0.22983116,0 .31694056,0.00000016,0.00000010,-0.00672942,0.,-0.00000002,-0.00121592 ,-0.00000004,0.00000006,0.00716938,0.00000100,0.00000131,-0.00851158,- 0.00000112,-0.00000146,0.00928754||-0.00002923,-0.00000768,0.00000009, 0.00010257,-0.00013585,-0.00000003,0.00004897,-0.00023723,-0.00000004, -0.00006697,0.00033334,-0.00000002,-0.00005533,0.00004742,-0.00000001| ||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 11:49:06 2017.