Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5688. 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 10-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pbd15\1styearcomplab2\PDavis_H2CO_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; ---------- pbd15-H2CO ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.30031 0.94427 0. C -2.55871 0.94427 0. H -3.09738 0.02031 -0.03227 H -3.09187 1.87141 0.03238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 estimate D2E/DX2 ! ! R2 R(2,3) 1.07 estimate D2E/DX2 ! ! R3 R(2,4) 1.07 estimate D2E/DX2 ! ! A1 A(1,2,3) 120.2269 estimate D2E/DX2 ! ! A2 A(1,2,4) 119.8865 estimate D2E/DX2 ! ! A3 A(3,2,4) 119.8865 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.300310 0.944272 0.000000 2 6 0 -2.558710 0.944272 0.000000 3 1 0 -3.097376 0.020315 -0.032265 4 1 0 -3.091873 1.871412 0.032376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.258400 0.000000 3 H 2.020937 1.070000 0.000000 4 H 2.017508 1.070000 1.852234 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000199 -0.696189 0.000000 2 6 0 0.000199 0.562211 0.000000 3 1 0 0.924720 1.100877 0.000000 4 1 0 -0.927506 1.095374 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 292.3297850 36.5731201 32.5062873 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5982777988 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.34D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 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. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. 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) = -114.497845436 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16726 -10.28657 -1.03085 -0.65017 -0.50067 Alpha occ. eigenvalues -- -0.43783 -0.38084 -0.26775 Alpha virt. eigenvalues -- -0.05554 0.11009 0.18451 0.21007 0.51215 Alpha virt. eigenvalues -- 0.58719 0.62590 0.64327 0.82676 0.85025 Alpha virt. eigenvalues -- 0.89680 0.95911 1.05911 1.36033 1.36358 Alpha virt. eigenvalues -- 1.45039 1.70516 1.81501 1.82017 1.97737 Alpha virt. eigenvalues -- 1.99221 2.08215 2.23874 2.57190 2.57752 Alpha virt. eigenvalues -- 2.73872 2.77763 2.89299 3.36474 3.50458 Alpha virt. eigenvalues -- 3.67939 4.25005 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16726 -10.28657 -1.03085 -0.65017 -0.50067 1 1 O 1S 0.99287 -0.00015 -0.19676 0.08923 -0.00032 2 2S 0.02595 0.00010 0.43728 -0.20603 0.00071 3 2PX 0.00000 0.00000 0.00000 -0.00009 0.24043 4 2PY 0.00106 -0.00006 0.15386 0.09152 -0.00115 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01130 -0.00070 0.39647 -0.25071 0.00125 7 3PX 0.00000 0.00000 -0.00004 -0.00005 0.12866 8 3PY 0.00087 -0.00129 0.05412 0.05347 -0.00057 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00778 0.00006 -0.00954 0.00066 -0.00001 11 4YY -0.00750 -0.00049 0.01174 0.01479 -0.00009 12 4ZZ -0.00781 0.00021 -0.00406 -0.00229 0.00001 13 4XY 0.00000 0.00000 0.00000 -0.00001 0.01960 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.99277 -0.11256 -0.16721 0.00005 17 2S 0.00060 0.04841 0.21995 0.35289 -0.00015 18 2PX 0.00000 0.00000 -0.00006 -0.00003 0.45212 19 2PY -0.00013 -0.00057 -0.17206 0.21080 0.00116 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00216 -0.00836 0.08573 0.30628 0.00002 22 3PX 0.00000 0.00000 0.00008 -0.00001 0.14438 23 3PY 0.00166 -0.00143 0.01352 0.07754 0.00018 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00004 -0.00925 -0.02165 0.00604 -0.00011 26 4YY -0.00054 -0.00871 0.02252 -0.02137 0.00009 27 4ZZ 0.00000 -0.00985 -0.01761 -0.01302 0.00001 28 4XY 0.00000 0.00000 -0.00001 0.00007 0.00836 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00003 -0.00052 0.03506 0.18753 0.21367 32 2S -0.00017 0.00221 -0.00275 0.07401 0.15487 33 3PX 0.00004 0.00011 -0.00502 -0.01295 -0.00531 34 3PY 0.00005 0.00013 -0.00517 -0.00432 -0.00661 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00003 -0.00052 0.03523 0.18699 -0.21372 37 2S -0.00016 0.00221 -0.00258 0.07375 -0.15477 38 3PX -0.00004 -0.00011 0.00508 0.01294 -0.00533 39 3PY 0.00006 0.00012 -0.00513 -0.00423 0.00656 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.43783 -0.38084 -0.26775 -0.05554 0.11009 1 1 O 1S 0.08453 0.00000 0.00001 0.00000 0.00172 2 2S -0.16521 0.00000 -0.00016 0.00000 -0.00851 3 2PX 0.00114 0.00000 0.60919 0.00000 -0.00046 4 2PY 0.51877 0.00000 -0.00078 0.00000 -0.07025 5 2PZ 0.00000 0.50486 0.00000 -0.44270 0.00000 6 3S -0.39878 0.00000 0.00047 0.00000 0.03762 7 3PX 0.00064 0.00000 0.43280 0.00000 -0.00048 8 3PY 0.26294 0.00000 -0.00034 0.00000 -0.06249 9 3PZ 0.00000 0.31938 0.00000 -0.44479 0.00000 10 4XX 0.00484 0.00000 -0.00002 0.00000 -0.00875 11 4YY 0.03596 0.00000 -0.00004 0.00000 0.00535 12 4ZZ 0.00261 0.00000 -0.00004 0.00000 0.00366 13 4XY 0.00008 0.00000 0.01918 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.03180 0.00000 -0.00144 0.00000 16 2 C 1S -0.02905 0.00000 -0.00008 0.00000 -0.13010 17 2S 0.08464 0.00000 0.00008 0.00000 0.22408 18 2PX 0.00129 0.00000 -0.13944 0.00000 -0.00009 19 2PY -0.36802 0.00000 0.00029 0.00000 0.23406 20 2PZ 0.00000 0.35714 0.00000 0.49633 0.00000 21 3S 0.04521 0.00000 0.00054 0.00000 1.93324 22 3PX 0.00057 0.00000 0.05967 0.00000 -0.00111 23 3PY -0.09304 0.00000 0.00081 0.00000 0.65023 24 3PZ 0.00000 0.22149 0.00000 0.54843 0.00000 25 4XX -0.01807 0.00000 0.00008 0.00000 -0.02378 26 4YY 0.01043 0.00000 -0.00017 0.00000 -0.01176 27 4ZZ -0.00567 0.00000 0.00000 0.00000 -0.00107 28 4XY -0.00006 0.00000 -0.04853 0.00000 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02588 0.00000 0.02966 0.00000 31 3 H 1S -0.07984 0.00000 -0.16263 0.00000 -0.08428 32 2S -0.08256 0.00000 -0.26254 0.00000 -1.41751 33 3PX 0.00388 0.00000 0.00164 0.00000 -0.01027 34 3PY -0.00359 0.00000 0.00055 0.00000 0.00057 35 3PZ 0.00000 0.00709 0.00000 0.01845 0.00000 36 4 H 1S -0.08021 0.00000 0.16300 0.00000 -0.08442 37 2S -0.08288 0.00000 0.26238 0.00000 -1.41505 38 3PX -0.00387 0.00000 0.00174 0.00000 0.01023 39 3PY -0.00358 0.00000 -0.00051 0.00000 0.00064 40 3PZ 0.00000 0.00709 0.00000 0.01840 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.18451 0.21007 0.51215 0.58719 0.62590 1 1 O 1S 0.00170 -0.10901 0.00000 0.03359 -0.00043 2 2S -0.00211 0.10348 0.00000 -0.29346 0.00221 3 2PX -0.15022 -0.00208 0.00000 -0.00230 -0.37753 4 2PY -0.00423 0.24309 0.00000 -0.28424 0.00080 5 2PZ 0.00000 0.00000 -0.04684 0.00000 0.00000 6 3S -0.02719 1.94477 0.00000 0.45198 0.00455 7 3PX -0.33762 -0.00528 0.00000 0.00015 -0.20190 8 3PY -0.01309 0.88947 0.00000 -0.17769 0.00467 9 3PZ 0.00000 0.00000 -0.13267 0.00000 0.00000 10 4XX 0.00099 -0.06841 0.00000 -0.09935 0.00065 11 4YY -0.00004 -0.00425 0.00000 0.04902 0.00011 12 4ZZ 0.00088 -0.06584 0.00000 -0.06996 0.00027 13 4XY 0.00793 0.00015 0.00000 0.00028 -0.01298 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.06672 0.00000 0.00000 16 2 C 1S -0.00101 0.06406 0.00000 -0.08301 0.00041 17 2S 0.00093 -0.03822 0.00000 -0.20284 -0.00072 18 2PX 0.51546 0.00860 0.00000 -0.00015 -0.69127 19 2PY -0.00212 0.15473 0.00000 -0.79478 0.00369 20 2PZ 0.00000 0.00000 -1.03216 0.00000 0.00000 21 3S 0.02056 -1.49444 0.00000 1.18280 -0.00777 22 3PX 1.41631 0.02388 0.00000 0.00390 2.38807 23 3PY -0.02346 1.81251 0.00000 1.13361 0.00583 24 3PZ 0.00000 0.00000 1.17353 0.00000 0.00000 25 4XX 0.00045 -0.02479 0.00000 -0.10943 0.00044 26 4YY -0.00044 0.01980 0.00000 -0.13559 0.00013 27 4ZZ 0.00023 -0.01139 0.00000 0.09008 -0.00057 28 4XY -0.00110 -0.00004 0.00000 -0.00085 -0.03777 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.02102 0.00000 0.00000 31 3 H 1S -0.00653 -0.00205 0.00000 -0.44475 -0.33441 32 2S -1.68680 -0.14185 0.00000 -0.25892 -1.06442 33 3PX -0.00342 -0.01070 0.00000 -0.00540 0.05307 34 3PY -0.00971 0.01544 0.00000 -0.00003 -0.01329 35 3PZ 0.00000 0.00000 -0.00756 0.00000 0.00000 36 4 H 1S 0.00643 -0.00350 0.00000 -0.43934 0.33632 37 2S 1.69204 -0.07865 0.00000 -0.25709 1.06618 38 3PX -0.00383 0.01036 0.00000 0.00566 0.05324 39 3PY 0.00907 0.01564 0.00000 0.00025 0.01373 40 3PZ 0.00000 0.00000 -0.00761 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.64327 0.82676 0.85025 0.89680 0.95911 1 1 O 1S -0.01863 -0.00028 0.00532 0.00347 0.00000 2 2S -0.07930 0.00801 -0.49930 0.35071 0.00000 3 2PX 0.00008 -0.19633 -0.00440 0.00044 0.00000 4 2PY 0.35054 -0.00678 0.64119 -0.24010 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.95147 6 3S -0.15704 -0.00971 0.56338 -0.85086 0.00000 7 3PX 0.00095 0.22473 0.00456 -0.00011 0.00000 8 3PY -0.04804 0.01532 -1.11138 0.32250 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.21443 10 4XX -0.01033 0.00267 -0.17377 0.12801 0.00000 11 4YY -0.19809 0.00284 -0.23658 0.09254 0.00000 12 4ZZ 0.02335 0.00264 -0.16858 0.16479 0.00000 13 4XY -0.00002 0.11148 0.00152 -0.00019 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02581 16 2 C 1S 0.00044 -0.00046 0.05479 0.00641 0.00000 17 2S -0.93821 0.00164 -0.34363 -1.50126 0.00000 18 2PX -0.00061 0.72059 0.00900 0.00023 0.00000 19 2PY 0.58117 0.00886 -0.41383 -0.27236 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.05867 21 3S 1.51578 -0.01563 1.45955 3.12685 0.00000 22 3PX -0.00345 -1.40216 -0.01698 -0.00228 0.00000 23 3PY -0.36257 -0.00927 0.34732 0.56104 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.42735 25 4XX -0.23105 0.00067 0.05198 0.09668 0.00000 26 4YY 0.06737 -0.00311 0.20656 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0.00010 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07923 2 2S -0.04329 0.52327 3 2PX 0.00000 0.00000 0.85785 4 2PY 0.00000 0.00000 0.00000 0.60235 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.50977 6 3S -0.04111 0.44475 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.29549 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15008 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16173 10 4XX -0.00036 -0.00581 0.00000 0.00000 0.00000 11 4YY -0.00036 -0.00443 0.00000 0.00000 0.00000 12 4ZZ -0.00047 -0.00212 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00012 0.00000 -0.00138 0.00000 17 2S -0.00014 0.00286 0.00000 0.04039 0.00000 18 2PX 0.00000 0.00000 0.00365 0.00000 0.00000 19 2PY -0.00158 0.02825 0.00000 0.10233 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02767 21 3S 0.00114 -0.01803 0.00000 0.01856 0.00000 22 3PX 0.00000 0.00000 0.02088 0.00000 0.00000 23 3PY 0.00035 -0.00483 0.00000 0.00753 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03285 25 4XX 0.00000 -0.00069 0.00000 -0.00155 0.00000 26 4YY -0.00059 0.00788 0.00000 0.00488 0.00000 27 4ZZ 0.00000 -0.00037 0.00000 -0.00087 0.00000 28 4XY 0.00000 0.00000 0.00834 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00395 31 3 H 1S 0.00000 -0.00006 -0.00025 -0.00019 0.00000 32 2S 0.00000 -0.00043 -0.00714 -0.00412 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00006 -0.00025 -0.00020 0.00000 37 2S 0.00000 -0.00045 -0.00720 -0.00416 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00001 0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.75841 7 3PX 0.00000 0.40773 8 3PY 0.00000 0.00000 0.14985 9 3PZ 0.00000 0.00000 0.00000 0.20401 10 4XX -0.00834 0.00000 0.00000 0.00000 0.00035 11 4YY -0.01884 0.00000 0.00000 0.00000 0.00009 12 4ZZ -0.00303 0.00000 0.00000 0.00000 0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00098 0.00000 -0.00671 0.00000 0.00000 17 2S -0.02438 0.00000 0.05918 0.00000 -0.00035 18 2PX 0.00000 -0.00114 0.00000 0.00000 0.00000 19 2PY -0.01662 0.00000 0.05543 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.05971 0.00000 21 3S -0.06492 0.00000 0.03337 0.00000 -0.00022 22 3PX 0.00000 0.04610 0.00000 0.00000 0.00000 23 3PY -0.02956 0.00000 0.00354 0.00000 0.00050 24 3PZ 0.00000 0.00000 0.00000 0.07344 0.00000 25 4XX -0.00129 0.00000 -0.00461 0.00000 0.00003 26 4YY 0.00800 0.00000 0.00256 0.00000 -0.00007 27 4ZZ -0.00065 0.00000 -0.00258 0.00000 0.00001 28 4XY 0.00000 0.00961 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00399 0.00000 31 3 H 1S -0.00010 -0.00529 -0.00219 0.00000 -0.00001 32 2S 0.00583 -0.02779 -0.01031 0.00000 -0.00007 33 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 34 3PY -0.00004 0.00008 0.00028 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 36 4 H 1S -0.00011 -0.00536 -0.00220 0.00000 -0.00001 37 2S 0.00591 -0.02798 -0.01039 0.00000 -0.00007 38 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 39 3PY -0.00004 0.00008 0.00028 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 11 12 13 14 15 11 4YY 0.00341 12 4ZZ 0.00005 0.00018 13 4XY 0.00000 0.00000 0.00150 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00202 16 2 C 1S -0.00085 0.00000 0.00000 0.00000 0.00000 17 2S 0.00839 -0.00036 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00283 0.00000 0.00000 19 2PY 0.01082 0.00026 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00520 21 3S 0.00548 -0.00053 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 23 3PY 0.00173 0.00045 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00238 25 4XX -0.00031 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00033 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00023 0.00002 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00056 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00060 31 3 H 1S 0.00001 0.00000 0.00004 0.00000 0.00000 32 2S -0.00054 -0.00006 -0.00020 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00001 0.00000 0.00004 0.00000 0.00000 37 2S -0.00055 -0.00007 -0.00020 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05412 17 2S -0.01672 0.36484 18 2PX 0.00000 0.00000 0.44773 19 2PY 0.00000 0.00000 0.00000 0.41897 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.25510 21 3S -0.02597 0.21178 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06491 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05499 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09014 25 4XX -0.00114 -0.00654 0.00000 0.00000 0.00000 26 4YY -0.00125 -0.00302 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01339 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00239 0.03842 0.07868 0.02427 0.00000 32 2S -0.00141 0.01804 0.04897 0.01247 0.00000 33 3PX -0.00024 0.00279 0.00123 0.00152 0.00000 34 3PY -0.00008 0.00090 0.00141 0.00007 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00082 36 4 H 1S -0.00239 0.03837 0.07915 0.02386 0.00000 37 2S -0.00141 0.01804 0.04921 0.01230 0.00000 38 3PX -0.00024 0.00281 0.00126 0.00150 0.00000 39 3PY -0.00008 0.00088 0.00139 0.00008 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00082 21 22 23 24 25 21 3S 0.20655 22 3PX 0.00000 0.04881 23 3PY 0.00000 0.00000 0.02971 24 3PZ 0.00000 0.00000 0.00000 0.09812 25 4XX -0.00094 0.00000 0.00000 0.00000 0.00183 26 4YY -0.00513 0.00000 0.00000 0.00000 -0.00048 27 4ZZ -0.00715 0.00000 0.00000 0.00000 0.00033 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04371 0.01883 0.01162 0.00000 0.00137 32 2S 0.02646 0.00665 0.00770 0.00000 0.00162 33 3PX 0.00127 -0.00003 0.00031 0.00000 0.00002 34 3PY 0.00034 0.00020 -0.00002 0.00000 -0.00009 35 3PZ 0.00000 0.00000 0.00000 0.00066 0.00000 36 4 H 1S 0.04371 0.01896 0.01159 0.00000 0.00143 37 2S 0.02674 0.00677 0.00784 0.00000 0.00169 38 3PX 0.00127 -0.00003 0.00031 0.00000 0.00002 39 3PY 0.00033 0.00020 -0.00002 0.00000 -0.00009 40 3PZ 0.00000 0.00000 0.00000 0.00066 0.00000 26 27 28 29 30 26 4YY 0.00230 27 4ZZ -0.00006 0.00122 28 4XY 0.00000 0.00000 0.00485 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 31 3 H 1S -0.00170 -0.00065 0.00507 0.00000 0.00000 32 2S -0.00187 -0.00034 0.00168 0.00000 0.00000 33 3PX -0.00010 -0.00005 0.00007 0.00000 0.00000 34 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 36 4 H 1S -0.00172 -0.00065 0.00503 0.00000 0.00000 37 2S -0.00195 -0.00033 0.00166 0.00000 0.00000 38 3PX -0.00010 -0.00005 0.00007 0.00000 0.00000 39 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 31 32 33 34 35 31 3 H 1S 0.22974 32 2S 0.12660 0.21043 33 3PX 0.00000 0.00000 0.00048 34 3PY 0.00000 0.00000 0.00000 0.00020 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 36 4 H 1S -0.00080 -0.01465 0.00004 0.00000 0.00000 37 2S -0.01461 -0.05998 0.00000 0.00000 0.00000 38 3PX 0.00004 0.00000 0.00001 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.22978 37 2S 0.12664 0.21023 38 3PX 0.00000 0.00000 0.00048 39 3PY 0.00000 0.00000 0.00000 0.00020 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 O 1S 1.99283 2 2S 0.92632 3 2PX 1.17137 4 2PY 0.91370 5 2PZ 0.73598 6 3S 1.01488 7 3PX 0.69152 8 3PY 0.41557 9 3PZ 0.50309 10 4XX -0.01425 11 4YY 0.00424 12 4ZZ -0.00561 13 4XY 0.00593 14 4XZ 0.00000 15 4YZ 0.01021 16 2 C 1S 1.99185 17 2S 0.74277 18 2PX 0.77926 19 2PY 0.72892 20 2PZ 0.43945 21 3S 0.49783 22 3PX 0.23359 23 3PY 0.10375 24 3PZ 0.29823 25 4XX -0.00940 26 4YY 0.00790 27 4ZZ -0.02669 28 4XY 0.03695 29 4XZ 0.00000 30 4YZ 0.00977 31 3 H 1S 0.55016 32 2S 0.33756 33 3PX 0.00731 34 3PY 0.00327 35 3PZ 0.00163 36 4 H 1S 0.55022 37 2S 0.33770 38 3PX 0.00734 39 3PY 0.00322 40 3PZ 0.00163 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.948146 0.522819 -0.052386 -0.052788 2 C 0.522819 4.614454 0.348106 0.348785 3 H -0.052386 0.348106 0.694156 -0.089952 4 H -0.052788 0.348785 -0.089952 0.694074 Mulliken charges: 1 1 O -0.365791 2 C 0.165835 3 H 0.100076 4 H 0.099880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.365791 2 C 0.365791 Electronic spatial extent (au): = 61.0352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 2.4181 Z= 0.0000 Tot= 2.4181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2924 YY= -11.8104 ZZ= -11.4348 XY= 0.0055 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2201 YY= -0.2978 ZZ= 0.0777 XY= 0.0055 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0039 YYY= -0.8415 ZZZ= 0.0000 XYY= 0.0085 XXY= 0.3248 XXZ= 0.0000 XZZ= 0.0006 YZZ= -0.8106 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.8992 YYYY= -45.1735 ZZZZ= -9.2704 XXXY= -0.0022 XXXZ= 0.0000 YYYX= 0.0137 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9731 XXZZ= -4.6121 YYZZ= -9.0232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0005 N-N= 3.059827779878D+01 E-N=-3.296348716769D+02 KE= 1.134273261238D+02 Symmetry A' KE= 1.098471036075D+02 Symmetry A" KE= 3.580222516245D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.167255 29.033266 2 O -10.286574 15.882739 3 O -1.030849 2.656629 4 O -0.650172 1.632773 5 O -0.500672 1.181464 6 O -0.437829 2.315414 7 O -0.380837 1.790111 8 O -0.267755 2.221267 9 V -0.055540 1.870027 10 V 0.110093 1.010963 11 V 0.184511 1.109309 12 V 0.210068 1.457427 13 V 0.512152 2.011513 14 V 0.587191 2.439249 15 V 0.625899 1.892509 16 V 0.643267 2.416753 17 V 0.826755 2.539638 18 V 0.850252 2.748806 19 V 0.896801 2.326846 20 V 0.959110 3.524356 21 V 1.059111 3.097472 22 V 1.360331 2.577199 23 V 1.363582 2.429100 24 V 1.450394 2.612041 25 V 1.705159 2.772898 26 V 1.815013 2.810393 27 V 1.820175 3.163424 28 V 1.977370 3.421260 29 V 1.992211 2.922355 30 V 2.082154 3.475978 31 V 2.238741 3.220545 32 V 2.571898 3.724586 33 V 2.577522 3.594087 34 V 2.738722 3.997094 35 V 2.777628 4.343778 36 V 2.892986 4.671342 37 V 3.364738 5.529332 38 V 3.504581 5.246453 39 V 3.679393 9.966886 40 V 4.250051 9.509212 Total kinetic energy from orbitals= 1.134273261238D+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: pbd15-H2CO Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99986 -18.93995 2 O 1 S Val( 2S) 1.74766 -0.91725 3 O 1 S Ryd( 3S) 0.00261 1.30784 4 O 1 S Ryd( 4S) 0.00000 3.48291 5 O 1 px Val( 2p) 1.91315 -0.27504 6 O 1 px Ryd( 3p) 0.00364 1.05807 7 O 1 py Val( 2p) 1.54843 -0.29959 8 O 1 py Ryd( 3p) 0.00042 1.05092 9 O 1 pz Val( 2p) 1.27583 -0.25425 10 O 1 pz Ryd( 3p) 0.00008 0.95612 11 O 1 dxy Ryd( 3d) 0.00186 2.15695 12 O 1 dxz Ryd( 3d) 0.00000 1.81247 13 O 1 dyz Ryd( 3d) 0.00245 2.04558 14 O 1 dx2y2 Ryd( 3d) 0.00089 2.52830 15 O 1 dz2 Ryd( 3d) 0.00026 2.06441 16 C 2 S Cor( 1S) 1.99970 -10.18019 17 C 2 S Val( 2S) 1.06564 -0.28700 18 C 2 S Ryd( 3S) 0.00525 0.95211 19 C 2 S Ryd( 4S) 0.00007 3.81691 20 C 2 px Val( 2p) 1.15980 -0.05899 21 C 2 px Ryd( 3p) 0.00017 0.67051 22 C 2 py Val( 2p) 0.83462 -0.03194 23 C 2 py Ryd( 3p) 0.01013 0.49888 24 C 2 pz Val( 2p) 0.71740 -0.15183 25 C 2 pz Ryd( 3p) 0.00236 0.50150 26 C 2 dxy Ryd( 3d) 0.00376 2.61513 27 C 2 dxz Ryd( 3d) 0.00000 1.82056 28 C 2 dyz Ryd( 3d) 0.00180 1.97007 29 C 2 dx2y2 Ryd( 3d) 0.00147 2.41535 30 C 2 dz2 Ryd( 3d) 0.00046 2.22428 31 H 3 S Val( 1S) 0.84634 0.03022 32 H 3 S Ryd( 2S) 0.00305 0.58509 33 H 3 px Ryd( 2p) 0.00051 2.81991 34 H 3 py Ryd( 2p) 0.00011 2.53738 35 H 3 pz Ryd( 2p) 0.00004 2.17579 36 H 4 S Val( 1S) 0.84646 0.03038 37 H 4 S Ryd( 2S) 0.00306 0.58552 38 H 4 px Ryd( 2p) 0.00051 2.82351 39 H 4 py Ryd( 2p) 0.00010 2.53373 40 H 4 pz Ryd( 2p) 0.00004 2.17602 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.49715 1.99986 6.48508 0.01221 8.49715 C 2 0.19737 1.99970 3.77746 0.02547 5.80263 H 3 0.14995 0.00000 0.84634 0.00371 0.85005 H 4 0.14983 0.00000 0.84646 0.00371 0.85017 ======================================================================= * Total * 0.00000 3.99956 11.95534 0.04509 16.00000 Natural Population -------------------------------------------------------- Core 3.99956 ( 99.9891% of 4) Valence 11.95534 ( 99.6279% of 12) Natural Minimal Basis 15.95491 ( 99.7182% of 16) Natural Rydberg Basis 0.04509 ( 0.2818% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.75)2p( 4.74)3d( 0.01) C 2 [core]2S( 1.07)2p( 2.71)3S( 0.01)3p( 0.01)3d( 0.01) H 3 1S( 0.85) H 4 1S( 0.85) 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 15.89901 0.10099 2 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99956 ( 99.989% of 4) Valence Lewis 11.89945 ( 99.162% of 12) ================== ============================ Total Lewis 15.89901 ( 99.369% of 16) ----------------------------------------------------- Valence non-Lewis 0.08081 ( 0.505% of 16) Rydberg non-Lewis 0.02018 ( 0.126% of 16) ================== ============================ Total non-Lewis 0.10099 ( 0.631% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99992) BD ( 1) O 1 - C 2 ( 63.92%) 0.7995* O 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0079 0.0000 0.0000 0.0438 0.0000 0.0000 ( 36.08%) 0.6007* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0572 0.0000 0.0000 -0.0499 0.0000 0.0000 2. (1.99980) BD ( 2) O 1 - C 2 ( 65.48%) 0.8092* O 1 s( 35.75%)p 1.80( 64.18%)d 0.00( 0.07%) 0.0000 0.5967 -0.0376 -0.0002 0.0007 0.0000 0.8010 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0248 -0.0108 ( 34.52%) 0.5876* C 2 s( 30.67%)p 2.25( 69.12%)d 0.01( 0.20%) 0.0001 0.5501 -0.0637 -0.0051 0.0011 0.0001 -0.8266 -0.0890 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0407 -0.0193 3. (1.99693) BD ( 1) C 2 - H 3 ( 58.79%) 0.7667* C 2 s( 34.79%)p 1.87( 65.14%)d 0.00( 0.07%) 0.0000 0.5896 0.0177 0.0013 0.7058 -0.0046 0.3914 0.0020 0.0000 0.0000 0.0211 0.0000 0.0000 0.0114 -0.0089 ( 41.21%) 0.6420* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0102 -0.0217 -0.0105 0.0000 4. (1.99692) BD ( 1) C 2 - H 4 ( 58.77%) 0.7666* C 2 s( 34.71%)p 1.88( 65.22%)d 0.00( 0.07%) 0.0000 0.5889 0.0178 0.0013 -0.7077 0.0045 0.3890 0.0020 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0116 -0.0089 ( 41.23%) 0.6421* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0102 0.0218 -0.0103 0.0000 5. (1.99986) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99970) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99056) LP ( 1) O 1 s( 64.41%)p 0.55( 35.59%)d 0.00( 0.01%) -0.0002 0.8023 0.0184 0.0001 0.0011 0.0000 -0.5965 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0072 8. (1.91530) LP ( 2) O 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0013 -0.0001 0.0000 -0.9994 -0.0129 -0.0001 0.0000 0.0000 0.0000 -0.0309 0.0000 0.0000 0.0000 0.0000 9. (0.00335) RY*( 1) O 1 s( 0.00%)p 1.00( 99.01%)d 0.01( 0.99%) 0.0000 0.0000 0.0008 -0.0001 0.0097 -0.9950 0.0000 -0.0003 0.0000 0.0000 0.0997 0.0000 0.0000 -0.0004 0.0002 10. (0.00024) RY*( 2) O 1 s( 32.22%)p 2.09( 67.24%)d 0.02( 0.55%) 0.0000 0.0118 0.5619 -0.0791 0.0000 0.0000 0.0332 0.8193 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0610 -0.0416 11. (0.00000) RY*( 3) O 1 s( 67.87%)p 0.47( 32.13%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) O 1 s( 99.57%)p 0.00( 0.42%)d 0.00( 0.00%) 13. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00( 1.09%)d90.71( 98.91%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 17. (0.00000) RY*( 9) O 1 s( 0.13%)p 2.35( 0.31%)d99.99( 99.56%) 18. (0.00000) RY*(10) O 1 s( 0.05%)p 2.50( 0.14%)d99.99( 99.81%) 19. (0.00657) RY*( 1) C 2 s( 27.86%)p 2.59( 72.07%)d 0.00( 0.07%) 0.0000 0.0469 0.5195 -0.0809 0.0002 0.0004 -0.0977 0.8433 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0263 -0.0055 20. (0.00346) RY*( 2) C 2 s( 0.00%)p 1.00( 2.87%)d33.81( 97.13%) 0.0000 0.0000 0.0038 0.0006 0.0283 -0.1671 -0.0001 -0.0016 0.0000 0.0000 -0.9855 0.0000 0.0000 0.0012 0.0004 21. (0.00001) RY*( 3) C 2 s( 0.02%)p10.36( 0.24%)d99.99( 99.74%) 22. (0.00001) RY*( 4) C 2 s( 72.37%)p 0.38( 27.63%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) C 2 s( 99.52%)p 0.00( 0.48%)d 0.00( 0.00%) 25. (0.00000) RY*( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 27. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 97.22%)d 0.03( 2.78%) 28. (0.00000) RY*(10) C 2 s( 0.05%)p 0.22( 0.01%)d99.99( 99.94%) 29. (0.00318) RY*( 1) H 3 s( 98.66%)p 0.01( 1.34%) -0.0079 0.9933 0.1137 -0.0207 0.0000 30. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00003) RY*( 3) H 3 s( 1.31%)p75.11( 98.69%) 32. (0.00001) RY*( 4) H 3 s( 0.08%)p99.99( 99.92%) 33. (0.00319) RY*( 1) H 4 s( 98.64%)p 0.01( 1.36%) -0.0078 0.9931 -0.1145 -0.0232 0.0000 34. (0.00004) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 35. (0.00003) RY*( 3) H 4 s( 1.33%)p73.92( 98.67%) 36. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 37. (0.00000) BD*( 1) O 1 - C 2 ( 36.08%) 0.6007* O 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) ( 63.92%) -0.7995* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 38. (0.00009) BD*( 2) O 1 - C 2 ( 34.52%) 0.5876* O 1 s( 35.75%)p 1.80( 64.18%)d 0.00( 0.07%) ( 65.48%) -0.8092* C 2 s( 30.67%)p 2.25( 69.12%)d 0.01( 0.20%) 39. (0.04045) BD*( 1) C 2 - H 3 ( 41.21%) 0.6420* C 2 s( 34.79%)p 1.87( 65.14%)d 0.00( 0.07%) 0.0000 -0.5896 -0.0177 -0.0013 -0.7058 0.0046 -0.3914 -0.0020 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0114 0.0089 ( 58.79%) -0.7667* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0102 0.0217 0.0105 0.0000 40. (0.04028) BD*( 1) C 2 - H 4 ( 41.23%) 0.6421* C 2 s( 34.71%)p 1.88( 65.22%)d 0.00( 0.07%) 0.0000 -0.5889 -0.0178 -0.0013 0.7077 -0.0045 -0.3890 -0.0020 0.0000 0.0000 0.0210 0.0000 0.0000 -0.0116 0.0089 ( 58.77%) -0.7666* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0102 -0.0218 0.0103 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) O 1 - C 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 1) O 1 -- -- 90.0 270.1 -- -- -- -- 8. LP ( 2) O 1 -- -- 90.0 180.0 -- -- -- -- 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 2. BD ( 2) O 1 - C 2 / 19. RY*( 1) C 2 0.78 1.63 0.032 3. BD ( 1) C 2 - H 3 / 9. RY*( 1) O 1 1.51 1.64 0.044 4. BD ( 1) C 2 - H 4 / 9. RY*( 1) O 1 1.51 1.64 0.044 5. CR ( 1) O 1 / 19. RY*( 1) C 2 3.54 19.57 0.235 7. LP ( 1) O 1 / 19. RY*( 1) C 2 7.17 1.37 0.088 7. LP ( 1) O 1 / 39. BD*( 1) C 2 - H 3 0.68 1.20 0.026 7. LP ( 1) O 1 / 40. BD*( 1) C 2 - H 4 0.67 1.20 0.026 8. LP ( 2) O 1 / 20. RY*( 2) C 2 2.35 2.81 0.074 8. LP ( 2) O 1 / 39. BD*( 1) C 2 - H 3 15.04 0.74 0.095 8. LP ( 2) O 1 / 40. BD*( 1) C 2 - H 4 14.98 0.74 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) O 1 - C 2 1.99992 -0.38074 2. BD ( 2) O 1 - C 2 1.99980 -0.99608 19(g) 3. BD ( 1) C 2 - H 3 1.99693 -0.58556 9(v) 4. BD ( 1) C 2 - H 4 1.99692 -0.58506 9(v) 5. CR ( 1) O 1 1.99986 -18.94070 19(v) 6. CR ( 1) C 2 1.99970 -10.18010 7. LP ( 1) O 1 1.99056 -0.73553 19(v),39(v),40(v) 8. LP ( 2) O 1 1.91530 -0.27576 39(v),40(v),20(v) 9. RY*( 1) O 1 0.00335 1.05023 10. RY*( 2) O 1 0.00024 1.35653 11. RY*( 3) O 1 0.00000 1.05588 12. RY*( 4) O 1 0.00000 3.41326 13. RY*( 5) O 1 0.00000 0.95546 14. RY*( 6) O 1 0.00000 2.16551 15. RY*( 7) O 1 0.00000 1.81247 16. RY*( 8) O 1 0.00000 2.04567 17. RY*( 9) O 1 0.00000 2.54445 18. RY*( 10) O 1 0.00000 2.05574 19. RY*( 1) C 2 0.00657 0.63274 20. RY*( 2) C 2 0.00346 2.53321 21. RY*( 3) C 2 0.00001 2.39992 22. RY*( 4) C 2 0.00001 0.87953 23. RY*( 5) C 2 0.00000 0.51032 24. RY*( 6) C 2 0.00000 3.73164 25. RY*( 7) C 2 0.00000 1.82056 26. RY*( 8) C 2 0.00000 1.96436 27. RY*( 9) C 2 0.00000 0.74512 28. RY*( 10) C 2 0.00000 2.21945 29. RY*( 1) H 3 0.00318 0.58866 30. RY*( 2) H 3 0.00004 2.17579 31. RY*( 3) H 3 0.00003 2.84197 32. RY*( 4) H 3 0.00001 2.50091 33. RY*( 1) H 4 0.00319 0.58966 34. RY*( 2) H 4 0.00004 2.17602 35. RY*( 3) H 4 0.00003 2.83930 36. RY*( 4) H 4 0.00001 2.50298 37. BD*( 1) O 1 - C 2 0.00000 -0.02788 38. BD*( 2) O 1 - C 2 0.00009 0.51881 39. BD*( 1) C 2 - H 3 0.04045 0.46577 40. BD*( 1) C 2 - H 4 0.04028 0.46586 ------------------------------- Total Lewis 15.89901 ( 99.3688%) Valence non-Lewis 0.08081 ( 0.5051%) Rydberg non-Lewis 0.02018 ( 0.1261%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.065256868 -0.000465224 -0.000016246 2 6 0.094830650 0.000611323 0.000021348 3 1 -0.014589395 -0.017266234 -0.000602950 4 1 -0.014984387 0.017120135 0.000597848 ------------------------------------------------------------------- Cartesian Forces: Max 0.094830650 RMS 0.034497859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065256868 RMS 0.027518664 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.80209 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.00499 0.16000 0.16000 0.37230 0.37230 Eigenvalues --- 0.80209 RFO step: Lambda=-8.15606722D-03 EMin= 4.99391736D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02899203 RMS(Int)= 0.00046383 Iteration 2 RMS(Cart)= 0.00047927 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.28D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.06526 0.00000 -0.08054 -0.08054 2.29749 R2 2.02201 0.02227 0.00000 0.05854 0.05854 2.08055 R3 2.02201 0.02232 0.00000 0.05866 0.05866 2.08067 A1 2.09836 0.00227 0.00000 0.01347 0.01347 2.11183 A2 2.09241 0.00337 0.00000 0.02005 0.02005 2.11247 A3 2.09241 -0.00564 0.00000 -0.03352 -0.03352 2.05889 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.065257 0.000450 NO RMS Force 0.027519 0.000300 NO Maximum Displacement 0.049832 0.001800 NO RMS Displacement 0.028810 0.001200 NO Predicted change in Energy=-4.139460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.316562 0.942734 -0.000054 2 6 0 -2.532339 0.945186 0.000032 3 1 0 -3.101268 0.003171 -0.032864 4 1 0 -3.098099 1.889181 0.032997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.215780 0.000000 3 H 2.017184 1.100979 0.000000 4 H 2.017605 1.101043 1.887162 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000019 -0.678808 0.000000 2 6 0 -0.000019 0.536972 0.000000 3 1 0 0.943716 1.103997 0.000000 4 1 0 -0.943446 1.104637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 281.6072131 38.4938544 33.8647638 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1372172181 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.22D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pbd15\1styearcomplab2\PDavis_H2CO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000494 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (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") 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 symmetry-blocked form, NReq=1225694. 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) = -114.502830006 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.011101062 0.000077210 0.000002696 2 6 0.022305652 -0.000088275 -0.000003083 3 1 -0.005643240 -0.001809696 -0.000063196 4 1 -0.005561350 0.001820761 0.000063582 ------------------------------------------------------------------- Cartesian Forces: Max 0.022305652 RMS 0.007583768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011101196 RMS 0.005422862 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.98D-03 DEPred=-4.14D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6819D-01 Trust test= 1.20D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.73576 R2 0.02627 0.36216 R3 0.02586 -0.01001 0.36242 A1 0.02134 -0.00716 -0.00718 0.15946 A2 0.01949 -0.00663 -0.00664 -0.00092 0.15881 A3 -0.04083 0.01379 0.01382 0.00146 0.00211 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15643 D1 0.00000 0.00499 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.14679 0.16005 0.35276 0.37230 Eigenvalues --- 0.74312 RFO step: Lambda=-2.46957610D-04 EMin= 4.99391736D-03 Quartic linear search produced a step of 0.24198. Iteration 1 RMS(Cart)= 0.01476355 RMS(Int)= 0.00026529 Iteration 2 RMS(Cart)= 0.00028098 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.04D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29749 -0.01110 -0.01949 0.00081 -0.01867 2.27882 R2 2.08055 0.00447 0.01417 0.00099 0.01515 2.09570 R3 2.08067 0.00442 0.01420 0.00080 0.01500 2.09567 A1 2.11183 0.00274 0.00326 0.01760 0.02086 2.13268 A2 2.11247 0.00262 0.00485 0.01483 0.01968 2.13215 A3 2.05889 -0.00536 -0.00811 -0.03243 -0.04054 2.01835 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011101 0.000450 NO RMS Force 0.005423 0.000300 NO Maximum Displacement 0.026642 0.001800 NO RMS Displacement 0.014868 0.001200 NO Predicted change in Energy=-3.547190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.312345 0.943015 -0.000044 2 6 0 -2.518241 0.945003 0.000026 3 1 0 -3.110644 0.008060 -0.032693 4 1 0 -3.107039 1.884194 0.032823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.205898 0.000000 3 H 2.027088 1.108997 0.000000 4 H 2.026777 1.108981 1.877281 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000019 -0.676774 0.000000 2 6 0 0.000019 0.529124 0.000000 3 1 0 0.938509 1.119980 0.000000 4 1 0 -0.938773 1.119471 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 284.5793230 38.7296231 34.0901483 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2486627305 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pbd15\1styearcomplab2\PDavis_H2CO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (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") 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 symmetry-blocked form, NReq=1225694. 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) = -114.503190156 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001906083 -0.000048353 -0.000001689 2 6 0.000172293 0.000057535 0.000002009 3 1 -0.001014864 -0.000318677 -0.000011128 4 1 -0.001063512 0.000309495 0.000010808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906083 RMS 0.000708701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906160 RMS 0.000961161 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.60D-04 DEPred=-3.55D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 6.1922D-01 1.7153D-01 Trust test= 1.02D+00 RLast= 5.72D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.84812 R2 0.01550 0.35757 R3 0.01560 -0.01469 0.35767 A1 0.01953 -0.01041 -0.01045 0.15728 A2 0.01931 -0.01020 -0.01023 -0.00320 0.15643 A3 -0.03884 0.02061 0.02068 0.00593 0.00678 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14730 D1 0.00000 0.00499 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.13121 0.16007 0.34871 0.37230 Eigenvalues --- 0.85206 RFO step: Lambda=-1.51068888D-05 EMin= 4.99391736D-03 Quartic linear search produced a step of 0.07881. Iteration 1 RMS(Cart)= 0.00353060 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.87D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27882 0.00191 -0.00147 0.00311 0.00164 2.28045 R2 2.09570 0.00081 0.00119 0.00176 0.00295 2.09865 R3 2.09567 0.00083 0.00118 0.00181 0.00299 2.09866 A1 2.13268 0.00045 0.00164 0.00171 0.00335 2.13604 A2 2.13215 0.00055 0.00155 0.00250 0.00405 2.13620 A3 2.01835 -0.00100 -0.00319 -0.00421 -0.00741 2.01095 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.005302 0.001800 NO RMS Displacement 0.003534 0.001200 NO Predicted change in Energy=-9.606327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.309539 0.942845 -0.000050 2 6 0 -2.516300 0.945099 0.000029 3 1 0 -3.112888 0.008961 -0.032662 4 1 0 -3.109541 1.883367 0.032794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.206764 0.000000 3 H 2.031076 1.110558 0.000000 4 H 2.031174 1.110565 1.875551 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000006 -0.677746 0.000000 2 6 0 -0.000006 0.529017 0.000000 3 1 0 0.937816 1.123853 0.000000 4 1 0 -0.937735 1.124012 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1046808 38.6186440 34.0116245 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2170843392 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pbd15\1styearcomplab2\PDavis_H2CO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000056 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. 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) = -114.503199326 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000196578 0.000014327 0.000000500 2 6 0.000122127 -0.000017574 -0.000000614 3 1 0.000029427 0.000066762 0.000002331 4 1 0.000045024 -0.000063515 -0.000002218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196578 RMS 0.000073862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196604 RMS 0.000084896 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.17D-06 DEPred=-9.61D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 6.1922D-01 3.0424D-02 Trust test= 9.55D-01 RLast= 1.01D-02 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85525 R2 0.03408 0.36146 R3 0.03477 -0.01048 0.36220 A1 0.02053 -0.01027 -0.01022 0.15631 A2 0.02429 -0.00844 -0.00831 -0.00366 0.15682 A3 -0.04483 0.01871 0.01853 0.00734 0.00684 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14582 D1 0.00000 0.00499 ITU= 1 1 1 0 Eigenvalues --- 0.00499 0.12869 0.16021 0.35305 0.37231 Eigenvalues --- 0.86361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.99172526D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96342 0.03658 Iteration 1 RMS(Cart)= 0.00014162 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.88D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28045 -0.00020 -0.00006 -0.00016 -0.00022 2.28023 R2 2.09865 -0.00007 -0.00011 -0.00007 -0.00018 2.09847 R3 2.09866 -0.00008 -0.00011 -0.00008 -0.00019 2.09847 A1 2.13604 0.00002 -0.00012 0.00025 0.00012 2.13616 A2 2.13620 -0.00001 -0.00015 0.00008 -0.00007 2.13614 A3 2.01095 0.00000 0.00027 -0.00033 -0.00006 2.01089 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.725830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2068 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.1106 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.1106 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 122.3859 -DE/DX = 0.0 ! ! A2 A(1,2,4) 122.3954 -DE/DX = 0.0 ! ! A3 A(3,2,4) 115.2188 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.309539 0.942845 -0.000050 2 6 0 -2.516300 0.945099 0.000029 3 1 0 -3.112888 0.008961 -0.032662 4 1 0 -3.109541 1.883367 0.032794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.206764 0.000000 3 H 2.031076 1.110558 0.000000 4 H 2.031174 1.110565 1.875551 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000006 -0.677746 0.000000 2 6 0 -0.000006 0.529017 0.000000 3 1 0 0.937816 1.123853 0.000000 4 1 0 -0.937735 1.124012 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1046808 38.6186440 34.0116245 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49430 Alpha occ. eigenvalues -- -0.44941 -0.39919 -0.26816 Alpha virt. eigenvalues -- -0.04309 0.10133 0.18193 0.21797 0.50675 Alpha virt. eigenvalues -- 0.61961 0.62366 0.68737 0.80124 0.82921 Alpha virt. eigenvalues -- 0.87937 0.95784 1.05735 1.36817 1.37523 Alpha virt. eigenvalues -- 1.46693 1.66706 1.80070 1.81203 1.98017 Alpha virt. eigenvalues -- 2.01265 2.10151 2.23914 2.52095 2.61751 Alpha virt. eigenvalues -- 2.70313 2.81119 2.92254 3.24798 3.48574 Alpha virt. eigenvalues -- 3.71683 4.24657 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49430 1 1 O 1S 0.99282 -0.00021 -0.19661 0.08718 0.00001 2 2S 0.02597 0.00020 0.43401 -0.20076 -0.00002 3 2PX 0.00000 0.00000 0.00000 0.00000 0.28782 4 2PY 0.00123 -0.00004 0.16582 0.10265 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01212 -0.00169 0.37878 -0.24584 -0.00003 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15364 8 3PY 0.00115 -0.00175 0.04990 0.06067 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00791 0.00011 -0.00949 0.00031 0.00000 11 4YY -0.00741 -0.00043 0.01168 0.01501 0.00000 12 4ZZ -0.00794 0.00026 -0.00432 -0.00230 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02240 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.99277 -0.11681 -0.16440 0.00000 17 2S 0.00055 0.04852 0.22782 0.34693 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00001 0.43995 19 2PY 0.00008 -0.00091 -0.19028 0.21801 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00747 0.08270 0.31020 -0.00001 22 3PX 0.00000 0.00000 0.00000 0.00000 0.15163 23 3PY 0.00193 -0.00179 0.01619 0.08318 -0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00940 -0.02374 0.00596 0.00000 26 4YY -0.00084 -0.00848 0.02354 -0.02011 0.00000 27 4ZZ 0.00000 -0.00988 -0.01961 -0.01214 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00304 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00005 -0.00046 0.02933 0.18278 0.19583 32 2S -0.00019 0.00206 -0.00487 0.07744 0.14390 33 3PX 0.00001 0.00015 -0.00469 -0.01243 -0.00493 34 3PY 0.00004 0.00015 -0.00512 -0.00487 -0.00687 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00005 -0.00046 0.02933 0.18279 -0.19583 37 2S -0.00019 0.00206 -0.00487 0.07744 -0.14391 38 3PX -0.00001 -0.00015 0.00469 0.01243 -0.00493 39 3PY 0.00004 0.00015 -0.00512 -0.00487 0.00687 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.44941 -0.39919 -0.26816 -0.04309 0.10133 1 1 O 1S 0.08625 0.00000 0.00000 0.00000 0.00589 2 2S -0.17170 0.00000 0.00001 0.00000 -0.01992 3 2PX -0.00003 0.00000 0.58415 0.00000 0.00002 4 2PY 0.52235 0.00000 0.00002 0.00000 -0.08186 5 2PZ 0.00000 0.50902 0.00000 -0.44169 0.00000 6 3S -0.40468 0.00000 -0.00001 0.00000 0.00676 7 3PX -0.00002 0.00000 0.41744 0.00000 0.00002 8 3PY 0.25994 0.00000 0.00001 0.00000 -0.08224 9 3PZ 0.00000 0.31461 0.00000 -0.46180 0.00000 10 4XX 0.00323 0.00000 0.00000 0.00000 -0.00796 11 4YY 0.03715 0.00000 0.00000 0.00000 0.00337 12 4ZZ 0.00098 0.00000 0.00000 0.00000 0.00438 13 4XY 0.00000 0.00000 0.01856 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.03329 0.00000 -0.00104 0.00000 16 2 C 1S -0.02928 0.00000 0.00000 0.00000 -0.13223 17 2S 0.08568 0.00000 0.00000 0.00000 0.22449 18 2PX -0.00003 0.00000 -0.14957 0.00000 -0.00001 19 2PY -0.36150 0.00000 -0.00001 0.00000 0.24601 20 2PZ 0.00000 0.35968 0.00000 0.49546 0.00000 21 3S 0.02534 0.00000 -0.00001 0.00000 1.83547 22 3PX -0.00001 0.00000 0.03429 0.00000 0.00001 23 3PY -0.07763 0.00000 -0.00002 0.00000 0.61799 24 3PZ 0.00000 0.20602 0.00000 0.57449 0.00000 25 4XX -0.01871 0.00000 0.00000 0.00000 -0.02110 26 4YY 0.00715 0.00000 0.00000 0.00000 -0.01494 27 4ZZ -0.00660 0.00000 0.00000 0.00000 0.00058 28 4XY 0.00000 0.00000 -0.05142 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02862 0.00000 0.03006 0.00000 31 3 H 1S -0.08123 0.00000 -0.18361 0.00000 -0.09251 32 2S -0.08328 0.00000 -0.28769 0.00000 -1.34382 33 3PX 0.00367 0.00000 0.00245 0.00000 -0.00941 34 3PY -0.00292 0.00000 0.00155 0.00000 -0.00091 35 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 36 4 H 1S -0.08123 0.00000 0.18359 0.00000 -0.09251 37 2S -0.08328 0.00000 0.28770 0.00000 -1.34392 38 3PX -0.00367 0.00000 0.00245 0.00000 0.00941 39 3PY -0.00292 0.00000 -0.00156 0.00000 -0.00091 40 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.18193 0.21797 0.50675 0.61961 0.62366 1 1 O 1S 0.00004 -0.11181 0.00000 -0.00001 0.02840 2 2S -0.00004 0.09007 0.00000 0.00013 -0.29780 3 2PX 0.17994 0.00005 0.00000 -0.36166 -0.00016 4 2PY -0.00007 0.19300 0.00000 0.00012 -0.16119 5 2PZ 0.00000 0.00000 -0.03968 0.00000 0.00000 6 3S -0.00061 2.17162 0.00000 -0.00040 0.37884 7 3PX 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3PZ 0.00000 0.00000 0.00000 0.00000 0.00237 25 4XX -0.00038 0.00001 0.00000 0.00000 0.00000 26 4YY 0.00025 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00028 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00070 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 31 3 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 32 2S -0.00056 -0.00004 -0.00021 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 37 2S -0.00056 -0.00004 -0.00021 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05425 17 2S -0.01664 0.36391 18 2PX 0.00000 0.00000 0.43186 19 2PY 0.00000 0.00000 0.00000 0.42883 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.25875 21 3S -0.02536 0.20837 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07017 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04914 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08444 25 4XX -0.00111 -0.00767 0.00000 0.00000 0.00000 26 4YY -0.00128 -0.00201 0.00000 0.00000 0.00000 27 4ZZ -0.00084 -0.01381 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00189 0.03293 0.06838 0.02429 0.00000 32 2S -0.00138 0.01748 0.04764 0.01361 0.00000 33 3PX -0.00018 0.00242 0.00108 0.00142 0.00000 34 3PY -0.00007 0.00094 0.00147 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 36 4 H 1S -0.00189 0.03294 0.06837 0.02430 0.00000 37 2S -0.00138 0.01748 0.04764 0.01362 0.00000 38 3PX -0.00018 0.00241 0.00108 0.00142 0.00000 39 3PY -0.00007 0.00094 0.00147 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 21 22 23 24 25 21 3S 0.20754 22 3PX 0.00000 0.04833 23 3PY 0.00000 0.00000 0.02643 24 3PZ 0.00000 0.00000 0.00000 0.08489 25 4XX -0.00065 0.00000 0.00000 0.00000 0.00207 26 4YY -0.00509 0.00000 0.00000 0.00000 -0.00049 27 4ZZ -0.00691 0.00000 0.00000 0.00000 0.00041 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04210 0.02028 0.01209 0.00000 0.00133 32 2S 0.02989 0.01183 0.00805 0.00000 0.00170 33 3PX 0.00121 -0.00002 0.00032 0.00000 0.00001 34 3PY 0.00037 0.00023 -0.00007 0.00000 -0.00009 35 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 36 4 H 1S 0.04210 0.02028 0.01209 0.00000 0.00132 37 2S 0.02988 0.01183 0.00805 0.00000 0.00170 38 3PX 0.00121 -0.00002 0.00032 0.00000 0.00001 39 3PY 0.00037 0.00023 -0.00007 0.00000 -0.00009 40 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 26 27 28 29 30 26 4YY 0.00216 27 4ZZ -0.00012 0.00135 28 4XY 0.00000 0.00000 0.00531 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 31 3 H 1S -0.00146 -0.00050 0.00517 0.00000 0.00000 32 2S -0.00168 -0.00022 0.00196 0.00000 0.00000 33 3PX -0.00008 -0.00004 0.00008 0.00000 0.00000 34 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 36 4 H 1S -0.00146 -0.00050 0.00517 0.00000 0.00000 37 2S -0.00168 -0.00022 0.00196 0.00000 0.00000 38 3PX -0.00008 -0.00004 0.00008 0.00000 0.00000 39 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 31 32 33 34 35 31 3 H 1S 0.22586 32 2S 0.13400 0.23287 33 3PX 0.00000 0.00000 0.00044 34 3PY 0.00000 0.00000 0.00000 0.00022 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 4 H 1S -0.00076 -0.01526 0.00003 0.00000 0.00000 37 2S -0.01526 -0.06574 -0.00003 0.00000 0.00000 38 3PX 0.00003 -0.00003 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.22586 37 2S 0.13400 0.23288 38 3PX 0.00000 0.00000 0.00044 39 3PY 0.00000 0.00000 0.00000 0.00022 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 O 1S 1.99275 2 2S 0.92129 3 2PX 1.15960 4 2PY 0.94452 5 2PZ 0.75051 6 3S 0.99493 7 3PX 0.66991 8 3PY 0.40478 9 3PZ 0.49837 10 4XX -0.01331 11 4YY 0.00273 12 4ZZ -0.00518 13 4XY 0.00711 14 4XZ 0.00000 15 4YZ 0.01153 16 2 C 1S 1.99189 17 2S 0.73933 18 2PX 0.75294 19 2PY 0.74655 20 2PZ 0.44870 21 3S 0.49810 22 3PX 0.24545 23 3PY 0.09897 24 3PZ 0.27621 25 4XX -0.01106 26 4YY 0.01031 27 4ZZ -0.02728 28 4XY 0.04156 29 4XZ 0.00000 30 4YZ 0.01208 31 3 H 1S 0.53840 32 2S 0.36871 33 3PX 0.00667 34 3PY 0.00328 35 3PZ 0.00130 36 4 H 1S 0.53839 37 2S 0.36871 38 3PX 0.00667 39 3PY 0.00328 40 3PZ 0.00130 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.885199 0.561932 -0.053804 -0.053792 2 C 0.561932 4.578400 0.341712 0.341694 3 H -0.053804 0.341712 0.727472 -0.097013 4 H -0.053792 0.341694 -0.097013 0.727471 Mulliken charges: 1 1 O -0.339535 2 C 0.176262 3 H 0.081633 4 H 0.081640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.339535 2 C 0.339535 Electronic spatial extent (au): = 60.3202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.1829 Z= 0.0000 Tot= 2.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4987 YY= -11.9414 ZZ= -11.3937 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1125 YY= -0.3301 ZZ= 0.2176 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.2792 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0502 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9208 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0696 YYYY= -44.5744 ZZZZ= -9.1639 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1683 XXZZ= -4.7611 YYZZ= -8.9288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121708433924D+01 E-N=-3.308427974630D+02 KE= 1.134840088313D+02 Symmetry A' KE= 1.098499304319D+02 Symmetry A" KE= 3.634078399451D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170030 29.030819 2 O -10.289523 15.882561 3 O -1.060846 2.716227 4 O -0.636781 1.596146 5 O -0.494303 1.240385 6 O -0.449406 2.344870 7 O -0.399193 1.817039 8 O -0.268157 2.113959 9 V -0.043090 1.865109 10 V 0.101330 1.047989 11 V 0.181926 1.206698 12 V 0.217968 1.302042 13 V 0.506749 2.000643 14 V 0.619613 1.877606 15 V 0.623665 1.997133 16 V 0.687373 3.029956 17 V 0.801239 2.449661 18 V 0.829210 2.753998 19 V 0.879373 2.276864 20 V 0.957840 3.503754 21 V 1.057349 3.108105 22 V 1.368167 2.427143 23 V 1.375233 2.578328 24 V 1.466930 2.668375 25 V 1.667064 2.753472 26 V 1.800698 3.173757 27 V 1.812031 2.810398 28 V 1.980173 3.308641 29 V 2.012646 2.918331 30 V 2.101510 3.661125 31 V 2.239138 3.199132 32 V 2.520949 3.525061 33 V 2.617511 3.805697 34 V 2.703128 3.952336 35 V 2.811190 4.342134 36 V 2.922539 4.981423 37 V 3.247978 5.171955 38 V 3.485744 5.096692 39 V 3.716833 10.115051 40 V 4.246573 9.638403 Total kinetic energy from orbitals= 1.134840088313D+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: pbd15-H2CO Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.91827 2 O 1 S Val( 2S) 1.71667 -0.91947 3 O 1 S Ryd( 3S) 0.00191 1.46586 4 O 1 S Ryd( 4S) 0.00000 3.46515 5 O 1 px Val( 2p) 1.88141 -0.27888 6 O 1 px Ryd( 3p) 0.00418 1.07517 7 O 1 py Val( 2p) 1.58832 -0.32194 8 O 1 py Ryd( 3p) 0.00043 1.11571 9 O 1 pz Val( 2p) 1.28542 -0.26097 10 O 1 pz Ryd( 3p) 0.00013 0.95618 11 O 1 dxy Ryd( 3d) 0.00425 1.94927 12 O 1 dxz Ryd( 3d) 0.00000 1.77872 13 O 1 dyz Ryd( 3d) 0.00452 1.82414 14 O 1 dx2y2 Ryd( 3d) 0.00567 2.32208 15 O 1 dz2 Ryd( 3d) 0.00166 1.95453 16 C 2 S Cor( 1S) 1.99972 -10.18138 17 C 2 S Val( 2S) 1.05300 -0.28387 18 C 2 S Ryd( 3S) 0.00679 1.01651 19 C 2 S Ryd( 4S) 0.00005 3.76810 20 C 2 px Val( 2p) 1.14775 -0.07595 21 C 2 px Ryd( 3p) 0.00021 0.66072 22 C 2 py Val( 2p) 0.84499 -0.01580 23 C 2 py Ryd( 3p) 0.01190 0.53199 24 C 2 pz Val( 2p) 0.70745 -0.14680 25 C 2 pz Ryd( 3p) 0.00132 0.49812 26 C 2 dxy Ryd( 3d) 0.00310 2.81765 27 C 2 dxz Ryd( 3d) 0.00000 1.82172 28 C 2 dyz Ryd( 3d) 0.00109 2.24876 29 C 2 dx2y2 Ryd( 3d) 0.00105 2.45342 30 C 2 dz2 Ryd( 3d) 0.00034 2.27302 31 H 3 S Val( 1S) 0.85957 0.00231 32 H 3 S Ryd( 2S) 0.00319 0.61021 33 H 3 px Ryd( 2p) 0.00049 2.74492 34 H 3 py Ryd( 2p) 0.00014 2.55643 35 H 3 pz Ryd( 2p) 0.00004 2.16359 36 H 4 S Val( 1S) 0.85956 0.00230 37 H 4 S Ryd( 2S) 0.00319 0.61020 38 H 4 px Ryd( 2p) 0.00049 2.74481 39 H 4 py Ryd( 2p) 0.00014 2.55652 40 H 4 pz Ryd( 2p) 0.00004 2.16358 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.49439 1.99983 6.47183 0.02274 8.49439 C 2 0.22125 1.99972 3.75320 0.02584 5.77875 H 3 0.13657 0.00000 0.85957 0.00386 0.86343 H 4 0.13658 0.00000 0.85956 0.00386 0.86342 ======================================================================= * Total * 0.00000 3.99955 11.94415 0.05630 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94415 ( 99.5346% of 12) Natural Minimal Basis 15.94370 ( 99.6481% of 16) Natural Rydberg Basis 0.05630 ( 0.3519% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.72)2p( 4.76)3d( 0.02) C 2 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) H 3 1S( 0.86) H 4 1S( 0.86) 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 15.35058 0.64942 2 5 0 1 2 1 0.06 2(2) 1.90 15.35058 0.64942 2 5 0 1 2 1 0.06 3(1) 1.80 15.86379 0.13621 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86425 ( 98.869% of 12) ================== ============================ Total Lewis 15.86379 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11325 ( 0.708% of 16) Rydberg non-Lewis 0.02296 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13621 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99992) BD ( 1) O 1 - C 2 ( 64.51%) 0.8032* O 1 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 -0.0099 0.0000 0.0000 0.0592 0.0000 0.0000 ( 35.49%) 0.5958* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0000 -0.0392 0.0000 0.0000 2. (1.99987) BD ( 2) O 1 - C 2 ( 66.33%) 0.8144* O 1 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) 0.0000 0.6385 -0.0307 -0.0001 0.0000 0.0000 0.7659 -0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0604 -0.0308 ( 33.67%) 0.5803* C 2 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) 0.0001 0.5626 -0.0711 -0.0045 0.0000 0.0000 -0.8178 -0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0338 -0.0140 3. (1.99535) BD ( 1) C 2 - H 3 ( 58.56%) 0.7653* C 2 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 0.0101 -0.0090 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 -0.0210 -0.0118 0.0000 4. (1.99535) BD ( 1) C 2 - H 4 ( 58.56%) 0.7653* C 2 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.7067 0.0096 0.3994 -0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0100 -0.0090 ( 41.44%) 0.6437* H 4 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0210 -0.0118 0.0000 5. (1.99983) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99972) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98778) LP ( 1) O 1 s( 59.18%)p 0.69( 40.76%)d 0.00( 0.06%) -0.0003 0.7691 0.0170 0.0001 0.0000 0.0000 -0.6384 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0140 8. (1.88599) LP ( 2) O 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 0.0000 0.0000 0.0474 0.0000 0.0000 0.0000 0.0000 9. (0.00385) RY*( 1) O 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0000 0.0000 10. (0.00037) RY*( 2) O 1 s( 20.72%)p 2.32( 47.97%)d 1.51( 31.31%) 0.0000 0.0241 0.4527 -0.0410 0.0000 0.0000 0.0595 0.6900 0.0000 0.0000 0.0001 0.0000 0.0000 0.5305 0.1779 11. (0.00000) RY*( 3) O 1 s( 69.80%)p 0.43( 30.20%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) O 1 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 13. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 17. (0.00001) RY*( 9) O 1 s( 8.88%)p 2.33( 20.66%)d 7.94( 70.46%) 18. (0.00000) RY*(10) O 1 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 19. (0.00907) RY*( 1) C 2 s( 28.44%)p 2.51( 71.35%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 -0.0997 0.8388 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0377 -0.0254 20. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0001 0.0000 -0.0305 -0.0009 0.0000 -0.0001 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 21. (0.00001) RY*( 3) C 2 s( 71.29%)p 0.40( 28.69%)d 0.00( 0.03%) 22. (0.00001) RY*( 4) C 2 s( 5.64%)p 0.06( 0.32%)d16.67( 94.04%) 23. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 27. (0.00000) RY*( 9) C 2 s( 94.34%)p 0.00( 0.00%)d 0.06( 5.66%) 28. (0.00000) RY*(10) C 2 s( 0.06%)p 0.82( 0.04%)d99.99( 99.90%) 29. (0.00335) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0938 -0.0364 0.0000 30. (0.00003) RY*( 2) H 3 s( 0.93%)p99.99( 99.07%) 31. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00003) RY*( 4) H 3 s( 0.15%)p99.99( 99.85%) 33. (0.00335) RY*( 1) H 4 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 -0.0938 -0.0363 0.0000 34. (0.00003) RY*( 2) H 4 s( 0.93%)p99.99( 99.07%) 35. (0.00004) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00003) RY*( 4) H 4 s( 0.14%)p99.99( 99.86%) 37. (0.00000) BD*( 1) O 1 - C 2 ( 35.49%) 0.5958* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 64.51%) -0.8032* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 38. (0.00000) BD*( 2) O 1 - C 2 ( 33.67%) 0.5803* O 1 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) ( 66.33%) -0.8144* C 2 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) 39. (0.05662) BD*( 1) C 2 - H 3 ( 41.44%) 0.6437* C 2 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0101 0.0090 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0210 0.0118 0.0000 40. (0.05662) BD*( 1) C 2 - H 4 ( 41.44%) 0.6437* C 2 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.7067 -0.0096 -0.3994 0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7653* H 4 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0210 0.0118 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) O 1 - C 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 2 - H 3 90.0 32.4 90.0 29.7 2.7 -- -- -- 4. BD ( 1) C 2 - H 4 90.0 147.6 90.0 150.3 2.7 -- -- -- 7. LP ( 1) O 1 -- -- 90.0 270.0 -- -- -- -- 8. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) O 1 - C 2 / 19. RY*( 1) C 2 1.00 1.73 0.037 3. BD ( 1) C 2 - H 3 / 9. RY*( 1) O 1 1.79 1.66 0.049 4. BD ( 1) C 2 - H 4 / 9. RY*( 1) O 1 1.79 1.66 0.049 5. CR ( 1) O 1 / 19. RY*( 1) C 2 4.51 19.56 0.266 6. CR ( 1) C 2 / 10. RY*( 2) O 1 0.69 11.55 0.080 7. LP ( 1) O 1 / 19. RY*( 1) C 2 9.81 1.36 0.103 7. LP ( 1) O 1 / 39. BD*( 1) C 2 - H 3 0.82 1.12 0.027 7. LP ( 1) O 1 / 40. BD*( 1) C 2 - H 4 0.82 1.12 0.027 8. LP ( 2) O 1 / 14. RY*( 6) O 1 0.70 2.21 0.036 8. LP ( 2) O 1 / 20. RY*( 2) C 2 2.01 3.09 0.072 8. LP ( 2) O 1 / 39. BD*( 1) C 2 - H 3 20.64 0.68 0.107 8. LP ( 2) O 1 / 40. BD*( 1) C 2 - H 4 20.64 0.68 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) O 1 - C 2 1.99992 -0.39909 2. BD ( 2) O 1 - C 2 1.99987 -1.08671 19(g) 3. BD ( 1) C 2 - H 3 1.99535 -0.56520 9(v) 4. BD ( 1) C 2 - H 4 1.99535 -0.56521 9(v) 5. CR ( 1) O 1 1.99983 -18.91921 19(v) 6. CR ( 1) C 2 1.99972 -10.18130 10(v) 7. LP ( 1) O 1 1.98778 -0.71581 19(v),40(v),39(v) 8. LP ( 2) O 1 1.88599 -0.28110 40(v),39(v),20(v),14(g) 9. RY*( 1) O 1 0.00385 1.09929 10. RY*( 2) O 1 0.00037 1.37246 11. RY*( 3) O 1 0.00000 1.11070 12. RY*( 4) O 1 0.00000 3.43453 13. RY*( 5) O 1 0.00000 0.95528 14. RY*( 6) O 1 0.00000 1.92737 15. RY*( 7) O 1 0.00000 1.77872 16. RY*( 8) O 1 0.00000 1.82595 17. RY*( 9) O 1 0.00001 2.45087 18. RY*( 10) O 1 0.00000 1.94823 19. RY*( 1) C 2 0.00907 0.64243 20. RY*( 2) C 2 0.00273 2.81167 21. RY*( 3) C 2 0.00001 1.03808 22. RY*( 4) C 2 0.00001 2.55577 23. RY*( 5) C 2 0.00000 0.50526 24. RY*( 6) C 2 0.00000 0.66122 25. RY*( 7) C 2 0.00000 1.82172 26. RY*( 8) C 2 0.00000 2.24378 27. RY*( 9) C 2 0.00000 3.48688 28. RY*( 10) C 2 0.00000 2.26761 29. RY*( 1) H 3 0.00335 0.61285 30. RY*( 2) H 3 0.00003 2.73794 31. RY*( 3) H 3 0.00004 2.16359 32. RY*( 4) H 3 0.00003 2.54983 33. RY*( 1) H 4 0.00335 0.61282 34. RY*( 2) H 4 0.00003 2.73784 35. RY*( 3) H 4 0.00004 2.16358 36. RY*( 4) H 4 0.00003 2.54994 37. BD*( 1) O 1 - C 2 0.00000 -0.01176 38. BD*( 2) O 1 - C 2 0.00000 0.60548 39. BD*( 1) C 2 - H 3 0.05662 0.40102 40. BD*( 1) C 2 - H 4 0.05662 0.40101 ------------------------------- Total Lewis 15.86379 ( 99.1487%) Valence non-Lewis 0.11325 ( 0.7078%) Rydberg non-Lewis 0.02296 ( 0.1435%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-146|FOpt|RB3LYP|6-31G(d,p)|C1H2O1|PBD15|10- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||pbd15-H2CO||0,1|O,-1.3095388631,0.94284460 74,-0.0000498605|C,-2.5163003327,0.9450991277,0.0000288684|H,-3.112888 2303,0.0089613994,-0.0326617789|H,-3.1095408738,1.8833667655,0.0327938 931||Version=EM64W-G09RevD.01|State=1-A'|HF=-114.5031993|RMSD=3.222e-0 09|RMSF=7.386e-005|Dipole=-0.8588087,0.0016106,0.0000562|Quadrupole=-0 .2454549,0.0837646,0.1616903,0.0005066,0.0000177,-0.0027245|PG=CS [SG( C1H2O1)]||@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 14:14:11 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pbd15\1styearcomplab2\PDavis_H2CO_optf_pop.chk" ---------- pbd15-H2CO ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.3095388631,0.9428446074,-0.0000498605 C,0,-2.5163003327,0.9450991277,0.0000288684 H,0,-3.1128882303,0.0089613994,-0.0326617789 H,0,-3.1095408738,1.8833667655,0.0327938931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2068 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1106 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.1106 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 122.3859 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 122.3954 calculate D2E/DX2 analytically ! ! A3 A(3,2,4) 115.2188 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 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 8 0 -1.309539 0.942845 -0.000050 2 6 0 -2.516300 0.945099 0.000029 3 1 0 -3.112888 0.008961 -0.032662 4 1 0 -3.109541 1.883367 0.032794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.206764 0.000000 3 H 2.031076 1.110558 0.000000 4 H 2.031174 1.110565 1.875551 0.000000 Stoichiometry CH2O Framework group CS[SG(CH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000006 -0.677746 0.000000 2 6 0 -0.000006 0.529017 0.000000 3 1 0 0.937816 1.123853 0.000000 4 1 0 -0.937735 1.124012 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1046808 38.6186440 34.0116245 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 30 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2170843392 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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= 40 RedAO= T EigKep= 1.20D-02 NBF= 30 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 30 10 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pbd15\1styearcomplab2\PDavis_H2CO_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=1225694. 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) = -114.503199326 A.U. after 1 cycles NFock= 1 Conv=0.60D-09 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 40 NOA= 8 NOB= 8 NVA= 32 NVB= 32 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1200214. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.71D-15 6.67D-09 XBig12= 1.72D+01 3.17D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.71D-15 6.67D-09 XBig12= 4.73D+00 8.09D-01. 12 vectors produced by pass 2 Test12= 1.71D-15 6.67D-09 XBig12= 2.19D-02 5.22D-02. 12 vectors produced by pass 3 Test12= 1.71D-15 6.67D-09 XBig12= 3.55D-05 1.71D-03. 12 vectors produced by pass 4 Test12= 1.71D-15 6.67D-09 XBig12= 3.10D-08 5.85D-05. 7 vectors produced by pass 5 Test12= 1.71D-15 6.67D-09 XBig12= 6.76D-11 3.33D-06. 1 vectors produced by pass 6 Test12= 1.71D-15 6.67D-09 XBig12= 6.59D-14 9.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 13.26 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49430 Alpha occ. eigenvalues -- -0.44941 -0.39919 -0.26816 Alpha virt. eigenvalues -- -0.04309 0.10133 0.18193 0.21797 0.50675 Alpha virt. eigenvalues -- 0.61961 0.62366 0.68737 0.80124 0.82921 Alpha virt. eigenvalues -- 0.87937 0.95784 1.05735 1.36817 1.37523 Alpha virt. eigenvalues -- 1.46693 1.66706 1.80070 1.81203 1.98017 Alpha virt. eigenvalues -- 2.01265 2.10151 2.23914 2.52095 2.61751 Alpha virt. eigenvalues -- 2.70313 2.81119 2.92254 3.24798 3.48574 Alpha virt. eigenvalues -- 3.71683 4.24657 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17003 -10.28952 -1.06085 -0.63678 -0.49430 1 1 O 1S 0.99282 -0.00021 -0.19661 0.08718 0.00001 2 2S 0.02597 0.00020 0.43401 -0.20076 -0.00002 3 2PX 0.00000 0.00000 0.00000 0.00000 0.28782 4 2PY 0.00123 -0.00004 0.16582 0.10265 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01212 -0.00169 0.37878 -0.24584 -0.00003 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15364 8 3PY 0.00115 -0.00175 0.04990 0.06067 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00791 0.00011 -0.00949 0.00031 0.00000 11 4YY -0.00741 -0.00043 0.01168 0.01501 0.00000 12 4ZZ -0.00794 0.00026 -0.00432 -0.00230 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02240 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.99277 -0.11681 -0.16440 0.00000 17 2S 0.00055 0.04852 0.22782 0.34693 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00001 0.43995 19 2PY 0.00008 -0.00091 -0.19028 0.21801 -0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 -0.00747 0.08270 0.31020 -0.00001 22 3PX 0.00000 0.00000 0.00000 0.00000 0.15163 23 3PY 0.00193 -0.00179 0.01619 0.08318 -0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00002 -0.00940 -0.02374 0.00596 0.00000 26 4YY -0.00084 -0.00848 0.02354 -0.02011 0.00000 27 4ZZ 0.00000 -0.00988 -0.01961 -0.01214 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00304 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00005 -0.00046 0.02933 0.18278 0.19583 32 2S -0.00019 0.00206 -0.00487 0.07744 0.14390 33 3PX 0.00001 0.00015 -0.00469 -0.01243 -0.00493 34 3PY 0.00004 0.00015 -0.00512 -0.00487 -0.00687 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00005 -0.00046 0.02933 0.18279 -0.19583 37 2S -0.00019 0.00206 -0.00487 0.07744 -0.14391 38 3PX -0.00001 -0.00015 0.00469 0.01243 -0.00493 39 3PY 0.00004 0.00015 -0.00512 -0.00487 0.00687 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.44941 -0.39919 -0.26816 -0.04309 0.10133 1 1 O 1S 0.08625 0.00000 0.00000 0.00000 0.00589 2 2S -0.17170 0.00000 0.00001 0.00000 -0.01992 3 2PX -0.00003 0.00000 0.58415 0.00000 0.00002 4 2PY 0.52235 0.00000 0.00002 0.00000 -0.08186 5 2PZ 0.00000 0.50902 0.00000 -0.44169 0.00000 6 3S -0.40468 0.00000 -0.00001 0.00000 0.00676 7 3PX -0.00002 0.00000 0.41744 0.00000 0.00002 8 3PY 0.25994 0.00000 0.00001 0.00000 -0.08224 9 3PZ 0.00000 0.31461 0.00000 -0.46180 0.00000 10 4XX 0.00323 0.00000 0.00000 0.00000 -0.00796 11 4YY 0.03715 0.00000 0.00000 0.00000 0.00337 12 4ZZ 0.00098 0.00000 0.00000 0.00000 0.00438 13 4XY 0.00000 0.00000 0.01856 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.03329 0.00000 -0.00104 0.00000 16 2 C 1S -0.02928 0.00000 0.00000 0.00000 -0.13223 17 2S 0.08568 0.00000 0.00000 0.00000 0.22449 18 2PX -0.00003 0.00000 -0.14957 0.00000 -0.00001 19 2PY -0.36150 0.00000 -0.00001 0.00000 0.24601 20 2PZ 0.00000 0.35968 0.00000 0.49546 0.00000 21 3S 0.02534 0.00000 -0.00001 0.00000 1.83547 22 3PX -0.00001 0.00000 0.03429 0.00000 0.00001 23 3PY -0.07763 0.00000 -0.00002 0.00000 0.61799 24 3PZ 0.00000 0.20602 0.00000 0.57449 0.00000 25 4XX -0.01871 0.00000 0.00000 0.00000 -0.02110 26 4YY 0.00715 0.00000 0.00000 0.00000 -0.01494 27 4ZZ -0.00660 0.00000 0.00000 0.00000 0.00058 28 4XY 0.00000 0.00000 -0.05142 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02862 0.00000 0.03006 0.00000 31 3 H 1S -0.08123 0.00000 -0.18361 0.00000 -0.09251 32 2S -0.08328 0.00000 -0.28769 0.00000 -1.34382 33 3PX 0.00367 0.00000 0.00245 0.00000 -0.00941 34 3PY -0.00292 0.00000 0.00155 0.00000 -0.00091 35 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 36 4 H 1S -0.08123 0.00000 0.18359 0.00000 -0.09251 37 2S -0.08328 0.00000 0.28770 0.00000 -1.34392 38 3PX -0.00367 0.00000 0.00245 0.00000 0.00941 39 3PY -0.00292 0.00000 -0.00156 0.00000 -0.00091 40 3PZ 0.00000 0.00638 0.00000 0.01836 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.18193 0.21797 0.50675 0.61961 0.62366 1 1 O 1S 0.00004 -0.11181 0.00000 -0.00001 0.02840 2 2S -0.00004 0.09007 0.00000 0.00013 -0.29780 3 2PX 0.17994 0.00005 0.00000 -0.36166 -0.00016 4 2PY -0.00007 0.19300 0.00000 0.00012 -0.16119 5 2PZ 0.00000 0.00000 -0.03968 0.00000 0.00000 6 3S -0.00061 2.17162 0.00000 -0.00040 0.37884 7 3PX 0.37586 0.00012 0.00000 -0.20761 -0.00015 8 3PY -0.00026 0.89039 0.00000 0.00001 -0.21865 9 3PZ 0.00000 0.00000 -0.12241 0.00000 0.00000 10 4XX 0.00002 -0.07679 0.00000 0.00005 -0.09902 11 4YY 0.00000 -0.00327 0.00000 -0.00002 0.00464 12 4ZZ 0.00002 -0.07389 0.00000 0.00003 -0.05846 13 4XY -0.00989 0.00000 0.00000 -0.02622 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.07300 0.00000 0.00000 16 2 C 1S -0.00001 0.04880 0.00000 0.00004 -0.07909 17 2S 0.00001 -0.00818 0.00000 0.00024 -0.44868 18 2PX -0.53738 -0.00019 0.00000 -0.73274 -0.00046 19 2PY -0.00004 0.12427 0.00000 0.00035 -0.61566 20 2PZ 0.00000 0.00000 -1.02661 0.00000 0.00000 21 3S 0.00038 -1.58895 0.00000 -0.00064 1.53546 22 3PX -1.32120 -0.00047 0.00000 2.28795 0.00140 23 3PY -0.00053 1.96595 0.00000 -0.00085 1.03453 24 3PZ 0.00000 0.00000 1.16958 0.00000 0.00000 25 4XX 0.00001 -0.02158 0.00000 0.00008 -0.16490 26 4YY -0.00001 0.01455 0.00000 0.00008 -0.12378 27 4ZZ 0.00000 -0.01045 0.00000 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0.03377 0.00003 -0.13154 -0.06695 0.00000 28 4XY 0.00001 0.22530 0.00008 -0.00002 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.02398 31 3 H 1S 0.31835 0.72672 0.35869 0.37481 0.00000 32 2S -0.13847 -1.41743 -0.87253 -1.20093 0.00000 33 3PX 0.04415 0.03718 0.04168 0.06907 0.00000 34 3PY -0.02631 0.06837 0.04979 0.00963 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03171 36 4 H 1S 0.31822 -0.72694 0.35815 0.37488 0.00000 37 2S -0.13821 1.41804 -0.87155 -1.20095 0.00000 38 3PX -0.04414 0.03721 -0.04166 -0.06906 0.00000 39 3PY -0.02631 -0.06839 0.04974 0.00965 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03173 21 22 23 24 25 V V V V V Eigenvalues -- 1.05735 1.36817 1.37523 1.46693 1.66706 1 1 O 1S 0.00000 0.00000 -0.09432 0.00000 0.00078 2 2S -0.00003 0.00000 -1.70791 0.00000 0.17924 3 2PX 0.83932 0.00000 -0.00002 0.00000 -0.00003 4 2PY -0.00005 0.00000 -0.31882 0.00000 0.06440 5 2PZ 0.00000 0.00000 0.00000 0.09929 0.00000 6 3S 0.00000 0.00000 5.12986 0.00000 -0.38832 7 3PX -1.50491 0.00000 0.00008 0.00000 0.00001 8 3PY 0.00007 0.00000 1.80580 0.00000 -0.19057 9 3PZ 0.00000 -0.00002 0.00000 0.19841 0.00000 10 4XX -0.00001 0.00000 -0.31573 0.00000 0.66106 11 4YY -0.00001 0.00000 -0.58300 0.00000 0.06344 12 4ZZ 0.00000 0.00000 -0.39725 0.00000 -0.65107 13 4XY 0.11284 0.00000 -0.00003 0.00000 0.00010 14 4XZ 0.00000 0.27767 0.00000 0.00003 0.00000 15 4YZ 0.00000 0.00003 0.00000 -0.49763 0.00000 16 2 C 1S 0.00000 0.00000 -0.02891 0.00000 -0.02261 17 2S 0.00004 0.00000 -0.04111 0.00000 -0.24270 18 2PX -0.25238 0.00000 0.00003 0.00000 -0.00004 19 2PY 0.00003 0.00000 0.14708 0.00000 -0.03269 20 2PZ 0.00000 -0.00001 0.00000 0.18035 0.00000 21 3S -0.00014 0.00000 -2.70820 0.00000 0.93885 22 3PX 1.59759 0.00000 -0.00021 0.00000 0.00003 23 3PY -0.00016 0.00000 1.68593 0.00000 0.21355 24 3PZ 0.00000 0.00002 0.00000 -0.23487 0.00000 25 4XX 0.00000 0.00000 0.21694 0.00000 0.40187 26 4YY -0.00001 0.00000 -0.19209 0.00000 -0.01569 27 4ZZ 0.00001 0.00000 -0.03826 0.00000 -0.48361 28 4XY -0.16677 0.00000 0.00002 0.00000 -0.00007 29 4XZ 0.00000 0.71291 0.00000 0.00005 0.00000 30 4YZ 0.00000 -0.00005 0.00000 0.63851 0.00000 31 3 H 1S -0.16082 0.00000 0.10740 0.00000 -0.29475 32 2S -0.65249 0.00000 -0.04034 0.00000 -0.17579 33 3PX 0.02686 0.00000 -0.02995 0.00000 -0.01318 34 3PY -0.01455 0.00000 0.01850 0.00000 -0.11779 35 3PZ 0.00000 0.29291 0.00000 0.17381 0.00000 36 4 H 1S 0.16083 0.00000 0.10741 0.00000 -0.29485 37 2S 0.65262 0.00000 -0.04063 0.00000 -0.17570 38 3PX 0.02686 0.00000 0.02995 0.00000 0.01320 39 3PY 0.01455 0.00000 0.01854 0.00000 -0.11779 40 3PZ 0.00000 -0.29290 0.00000 0.17381 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.80070 1.81203 1.98017 2.01265 2.10151 1 1 O 1S 0.00001 0.00000 -0.02205 0.00002 -0.00835 2 2S 0.00013 0.00000 0.08919 -0.00005 0.12194 3 2PX 0.26993 0.00000 0.00008 0.00858 0.00001 4 2PY -0.00009 0.00000 0.35140 -0.00021 0.42607 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S -0.00070 0.00000 0.71657 -0.00055 0.63488 7 3PX -0.44939 0.00000 -0.00020 -0.05509 -0.00002 8 3PY -0.00017 0.00000 0.04237 -0.00004 0.02506 9 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 10 4XX 0.00020 0.00000 -0.41063 0.00043 0.48058 11 4YY 0.00005 0.00000 -0.02224 -0.00001 -0.08196 12 4ZZ -0.00017 0.00000 0.46779 -0.00039 -0.21290 13 4XY -0.62491 0.00000 0.00016 0.42697 -0.00014 14 4XZ 0.00000 0.92543 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00000 0.01348 0.00000 0.06640 17 2S 0.00001 0.00000 -0.13185 0.00013 0.09237 18 2PX 0.07826 0.00000 -0.00014 -0.19283 0.00005 19 2PY -0.00004 0.00000 0.09690 -0.00005 0.19943 20 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 3S 0.00039 0.00000 -0.14088 0.00002 -0.79318 22 3PX 0.76563 0.00000 0.00068 0.55805 -0.00010 23 3PY -0.00044 0.00000 0.82184 -0.00065 0.52622 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00006 0.00000 0.55021 -0.00041 -0.00059 26 4YY 0.00014 0.00000 -0.47158 0.00027 -0.59001 27 4ZZ -0.00007 0.00000 -0.15930 0.00026 0.94071 28 4XY 0.45425 0.00000 0.00026 0.24931 -0.00007 29 4XZ 0.00000 -0.12064 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 3 H 1S -0.50822 0.00000 -0.27575 -0.17083 0.13869 32 2S -0.04564 0.00000 -0.04576 -0.19352 -0.06477 33 3PX -0.18205 0.00000 0.06754 -0.41432 0.24441 34 3PY -0.08452 0.00000 -0.40187 0.47528 -0.09124 35 3PZ 0.00000 -0.25533 0.00000 0.00000 0.00000 36 4 H 1S 0.50827 0.00000 -0.27520 0.17131 0.13864 37 2S 0.04567 0.00000 -0.04548 0.19358 -0.06490 38 3PX -0.18199 0.00000 -0.06838 -0.41436 -0.24433 39 3PY 0.08471 0.00000 -0.40256 -0.47455 -0.09105 40 3PZ 0.00000 0.25532 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 2.23914 2.52095 2.61751 2.70313 2.81119 1 1 O 1S 0.00000 0.00000 0.00000 0.00001 -0.00474 2 2S 0.00000 0.00000 0.00000 -0.00013 -0.78006 3 2PX 0.00000 0.00000 0.00000 0.03430 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00009 -0.16606 5 2PZ 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0.20837 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07017 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.04914 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08444 25 4XX -0.00111 -0.00767 0.00000 0.00000 0.00000 26 4YY -0.00128 -0.00201 0.00000 0.00000 0.00000 27 4ZZ -0.00084 -0.01381 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00189 0.03293 0.06838 0.02429 0.00000 32 2S -0.00138 0.01748 0.04764 0.01361 0.00000 33 3PX -0.00018 0.00242 0.00108 0.00142 0.00000 34 3PY -0.00007 0.00094 0.00147 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 36 4 H 1S -0.00189 0.03294 0.06837 0.02430 0.00000 37 2S -0.00138 0.01748 0.04764 0.01362 0.00000 38 3PX -0.00018 0.00241 0.00108 0.00142 0.00000 39 3PY -0.00007 0.00094 0.00147 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 21 22 23 24 25 21 3S 0.20754 22 3PX 0.00000 0.04833 23 3PY 0.00000 0.00000 0.02643 24 3PZ 0.00000 0.00000 0.00000 0.08489 25 4XX -0.00065 0.00000 0.00000 0.00000 0.00207 26 4YY -0.00509 0.00000 0.00000 0.00000 -0.00049 27 4ZZ -0.00691 0.00000 0.00000 0.00000 0.00041 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04210 0.02028 0.01209 0.00000 0.00133 32 2S 0.02989 0.01183 0.00805 0.00000 0.00170 33 3PX 0.00121 -0.00002 0.00032 0.00000 0.00001 34 3PY 0.00037 0.00023 -0.00007 0.00000 -0.00009 35 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 36 4 H 1S 0.04210 0.02028 0.01209 0.00000 0.00132 37 2S 0.02988 0.01183 0.00805 0.00000 0.00170 38 3PX 0.00121 -0.00002 0.00032 0.00000 0.00001 39 3PY 0.00037 0.00023 -0.00007 0.00000 -0.00009 40 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 26 27 28 29 30 26 4YY 0.00216 27 4ZZ -0.00012 0.00135 28 4XY 0.00000 0.00000 0.00531 29 4XZ 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 31 3 H 1S -0.00146 -0.00050 0.00517 0.00000 0.00000 32 2S -0.00168 -0.00022 0.00196 0.00000 0.00000 33 3PX -0.00008 -0.00004 0.00008 0.00000 0.00000 34 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 36 4 H 1S -0.00146 -0.00050 0.00517 0.00000 0.00000 37 2S -0.00168 -0.00022 0.00196 0.00000 0.00000 38 3PX -0.00008 -0.00004 0.00008 0.00000 0.00000 39 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 31 32 33 34 35 31 3 H 1S 0.22586 32 2S 0.13400 0.23287 33 3PX 0.00000 0.00000 0.00044 34 3PY 0.00000 0.00000 0.00000 0.00022 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 4 H 1S -0.00076 -0.01526 0.00003 0.00000 0.00000 37 2S -0.01526 -0.06574 -0.00003 0.00000 0.00000 38 3PX 0.00003 -0.00003 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.22586 37 2S 0.13400 0.23288 38 3PX 0.00000 0.00000 0.00044 39 3PY 0.00000 0.00000 0.00000 0.00022 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 Gross orbital populations: 1 1 1 O 1S 1.99275 2 2S 0.92129 3 2PX 1.15960 4 2PY 0.94452 5 2PZ 0.75051 6 3S 0.99493 7 3PX 0.66991 8 3PY 0.40478 9 3PZ 0.49837 10 4XX -0.01331 11 4YY 0.00273 12 4ZZ -0.00518 13 4XY 0.00711 14 4XZ 0.00000 15 4YZ 0.01153 16 2 C 1S 1.99189 17 2S 0.73933 18 2PX 0.75294 19 2PY 0.74655 20 2PZ 0.44870 21 3S 0.49810 22 3PX 0.24545 23 3PY 0.09897 24 3PZ 0.27621 25 4XX -0.01106 26 4YY 0.01031 27 4ZZ -0.02728 28 4XY 0.04156 29 4XZ 0.00000 30 4YZ 0.01208 31 3 H 1S 0.53840 32 2S 0.36871 33 3PX 0.00667 34 3PY 0.00328 35 3PZ 0.00130 36 4 H 1S 0.53839 37 2S 0.36871 38 3PX 0.00667 39 3PY 0.00328 40 3PZ 0.00130 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.885199 0.561932 -0.053804 -0.053792 2 C 0.561932 4.578400 0.341712 0.341694 3 H -0.053804 0.341712 0.727472 -0.097013 4 H -0.053792 0.341694 -0.097013 0.727471 Mulliken charges: 1 1 O -0.339535 2 C 0.176262 3 H 0.081633 4 H 0.081640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.339535 2 C 0.339535 APT charges: 1 1 O -0.532519 2 C 0.676667 3 H -0.072077 4 H -0.072071 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.532519 2 C 0.532519 Electronic spatial extent (au): = 60.3202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.1829 Z= 0.0000 Tot= 2.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4987 YY= -11.9414 ZZ= -11.3937 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1125 YY= -0.3301 ZZ= 0.2176 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.2792 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0502 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9208 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0696 YYYY= -44.5744 ZZZZ= -9.1639 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1683 XXZZ= -4.7611 YYZZ= -8.9288 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121708433924D+01 E-N=-3.308427973941D+02 KE= 1.134840087914D+02 Symmetry A' KE= 1.098499303996D+02 Symmetry A" KE= 3.634078391742D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170030 29.030819 2 O -10.289523 15.882561 3 O -1.060846 2.716227 4 O -0.636781 1.596146 5 O -0.494303 1.240385 6 O -0.449406 2.344870 7 O -0.399193 1.817039 8 O -0.268157 2.113959 9 V -0.043090 1.865109 10 V 0.101330 1.047989 11 V 0.181926 1.206698 12 V 0.217968 1.302042 13 V 0.506749 2.000643 14 V 0.619613 1.877606 15 V 0.623665 1.997133 16 V 0.687373 3.029956 17 V 0.801239 2.449661 18 V 0.829210 2.753998 19 V 0.879373 2.276864 20 V 0.957840 3.503754 21 V 1.057349 3.108105 22 V 1.368167 2.427143 23 V 1.375233 2.578328 24 V 1.466930 2.668375 25 V 1.667064 2.753472 26 V 1.800698 3.173757 27 V 1.812031 2.810398 28 V 1.980173 3.308641 29 V 2.012646 2.918331 30 V 2.101510 3.661125 31 V 2.239138 3.199132 32 V 2.520949 3.525061 33 V 2.617511 3.805697 34 V 2.703128 3.952336 35 V 2.811190 4.342134 36 V 2.922539 4.981423 37 V 3.247978 5.171955 38 V 3.485744 5.096692 39 V 3.716833 10.115051 40 V 4.246573 9.638403 Total kinetic energy from orbitals= 1.134840087914D+02 Exact polarizability: 14.276 0.000 18.520 0.000 0.000 6.976 Approx polarizability: 17.066 -0.001 31.314 0.000 0.000 9.361 ******************************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: pbd15-H2CO Storage needed: 5044 in NPA, 6551 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.91827 2 O 1 S Val( 2S) 1.71667 -0.91947 3 O 1 S Ryd( 3S) 0.00191 1.46586 4 O 1 S Ryd( 4S) 0.00000 3.46515 5 O 1 px Val( 2p) 1.88141 -0.27888 6 O 1 px Ryd( 3p) 0.00418 1.07517 7 O 1 py Val( 2p) 1.58832 -0.32194 8 O 1 py Ryd( 3p) 0.00043 1.11571 9 O 1 pz Val( 2p) 1.28542 -0.26097 10 O 1 pz Ryd( 3p) 0.00013 0.95618 11 O 1 dxy Ryd( 3d) 0.00425 1.94927 12 O 1 dxz Ryd( 3d) 0.00000 1.77872 13 O 1 dyz Ryd( 3d) 0.00452 1.82414 14 O 1 dx2y2 Ryd( 3d) 0.00567 2.32208 15 O 1 dz2 Ryd( 3d) 0.00166 1.95453 16 C 2 S Cor( 1S) 1.99972 -10.18138 17 C 2 S Val( 2S) 1.05300 -0.28387 18 C 2 S Ryd( 3S) 0.00679 1.01651 19 C 2 S Ryd( 4S) 0.00005 3.76810 20 C 2 px Val( 2p) 1.14775 -0.07595 21 C 2 px Ryd( 3p) 0.00021 0.66072 22 C 2 py Val( 2p) 0.84499 -0.01580 23 C 2 py Ryd( 3p) 0.01190 0.53199 24 C 2 pz Val( 2p) 0.70745 -0.14680 25 C 2 pz Ryd( 3p) 0.00132 0.49812 26 C 2 dxy Ryd( 3d) 0.00310 2.81765 27 C 2 dxz Ryd( 3d) 0.00000 1.82172 28 C 2 dyz Ryd( 3d) 0.00109 2.24876 29 C 2 dx2y2 Ryd( 3d) 0.00105 2.45342 30 C 2 dz2 Ryd( 3d) 0.00034 2.27302 31 H 3 S Val( 1S) 0.85957 0.00231 32 H 3 S Ryd( 2S) 0.00319 0.61021 33 H 3 px Ryd( 2p) 0.00049 2.74492 34 H 3 py Ryd( 2p) 0.00014 2.55643 35 H 3 pz Ryd( 2p) 0.00004 2.16359 36 H 4 S Val( 1S) 0.85956 0.00230 37 H 4 S Ryd( 2S) 0.00319 0.61020 38 H 4 px Ryd( 2p) 0.00049 2.74481 39 H 4 py Ryd( 2p) 0.00014 2.55652 40 H 4 pz Ryd( 2p) 0.00004 2.16358 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.49439 1.99983 6.47183 0.02274 8.49439 C 2 0.22125 1.99972 3.75320 0.02584 5.77875 H 3 0.13657 0.00000 0.85957 0.00386 0.86343 H 4 0.13658 0.00000 0.85956 0.00386 0.86342 ======================================================================= * Total * 0.00000 3.99955 11.94415 0.05630 16.00000 Natural Population -------------------------------------------------------- Core 3.99955 ( 99.9886% of 4) Valence 11.94415 ( 99.5346% of 12) Natural Minimal Basis 15.94370 ( 99.6481% of 16) Natural Rydberg Basis 0.05630 ( 0.3519% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.72)2p( 4.76)3d( 0.02) C 2 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) H 3 1S( 0.86) H 4 1S( 0.86) 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 15.35058 0.64942 2 5 0 1 2 1 0.06 2(2) 1.90 15.35058 0.64942 2 5 0 1 2 1 0.06 3(1) 1.80 15.86379 0.13621 2 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99954 ( 99.989% of 4) Valence Lewis 11.86425 ( 98.869% of 12) ================== ============================ Total Lewis 15.86379 ( 99.149% of 16) ----------------------------------------------------- Valence non-Lewis 0.11325 ( 0.708% of 16) Rydberg non-Lewis 0.02296 ( 0.144% of 16) ================== ============================ Total non-Lewis 0.13621 ( 0.851% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99992) BD ( 1) O 1 - C 2 ( 64.51%) 0.8032* O 1 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 -0.0099 0.0000 0.0000 0.0592 0.0000 0.0000 ( 35.49%) 0.5958* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0000 -0.0392 0.0000 0.0000 2. (1.99987) BD ( 2) O 1 - C 2 ( 66.33%) 0.8144* O 1 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) 0.0000 0.6385 -0.0307 -0.0001 0.0000 0.0000 0.7659 -0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0604 -0.0308 ( 33.67%) 0.5803* C 2 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) 0.0001 0.5626 -0.0711 -0.0045 0.0000 0.0000 -0.8178 -0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0338 -0.0140 3. (1.99535) BD ( 1) C 2 - H 3 ( 58.56%) 0.7653* C 2 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 0.0101 -0.0090 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 -0.0210 -0.0118 0.0000 4. (1.99535) BD ( 1) C 2 - H 4 ( 58.56%) 0.7653* C 2 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 -0.7067 0.0096 0.3994 -0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0100 -0.0090 ( 41.44%) 0.6437* H 4 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0210 -0.0118 0.0000 5. (1.99983) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99972) CR ( 1) C 2 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98778) LP ( 1) O 1 s( 59.18%)p 0.69( 40.76%)d 0.00( 0.06%) -0.0003 0.7691 0.0170 0.0001 0.0000 0.0000 -0.6384 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.0140 8. (1.88599) LP ( 2) O 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0135 0.0000 0.0000 0.0000 0.0000 0.0474 0.0000 0.0000 0.0000 0.0000 9. (0.00385) RY*( 1) O 1 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 -0.0164 0.9980 0.0000 0.0000 0.0000 0.0000 0.0608 0.0000 0.0000 0.0000 0.0000 10. (0.00037) RY*( 2) O 1 s( 20.72%)p 2.32( 47.97%)d 1.51( 31.31%) 0.0000 0.0241 0.4527 -0.0410 0.0000 0.0000 0.0595 0.6900 0.0000 0.0000 0.0001 0.0000 0.0000 0.5305 0.1779 11. (0.00000) RY*( 3) O 1 s( 69.80%)p 0.43( 30.20%)d 0.00( 0.00%) 12. (0.00000) RY*( 4) O 1 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 13. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) O 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 15. (0.00000) RY*( 7) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 8) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 17. (0.00001) RY*( 9) O 1 s( 8.88%)p 2.33( 20.66%)d 7.94( 70.46%) 18. (0.00000) RY*(10) O 1 s( 0.69%)p 2.38( 1.65%)d99.99( 97.66%) 19. (0.00907) RY*( 1) C 2 s( 28.44%)p 2.51( 71.35%)d 0.01( 0.21%) 0.0000 0.0532 0.5277 -0.0563 0.0000 0.0000 -0.0997 0.8388 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0377 -0.0254 20. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0001 0.0000 -0.0305 -0.0009 0.0000 -0.0001 0.0000 0.0000 0.9995 0.0000 0.0000 0.0000 0.0000 21. (0.00001) RY*( 3) C 2 s( 71.29%)p 0.40( 28.69%)d 0.00( 0.03%) 22. (0.00001) RY*( 4) C 2 s( 5.64%)p 0.06( 0.32%)d16.67( 94.04%) 23. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) C 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 25. (0.00000) RY*( 7) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 27. (0.00000) RY*( 9) C 2 s( 94.34%)p 0.00( 0.00%)d 0.06( 5.66%) 28. (0.00000) RY*(10) C 2 s( 0.06%)p 0.82( 0.04%)d99.99( 99.90%) 29. (0.00335) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0938 -0.0364 0.0000 30. (0.00003) RY*( 2) H 3 s( 0.93%)p99.99( 99.07%) 31. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00003) RY*( 4) H 3 s( 0.15%)p99.99( 99.85%) 33. (0.00335) RY*( 1) H 4 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 -0.0938 -0.0363 0.0000 34. (0.00003) RY*( 2) H 4 s( 0.93%)p99.99( 99.07%) 35. (0.00004) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00003) RY*( 4) H 4 s( 0.14%)p99.99( 99.86%) 37. (0.00000) BD*( 1) O 1 - C 2 ( 35.49%) 0.5958* O 1 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) ( 64.51%) -0.8032* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 38. (0.00000) BD*( 2) O 1 - C 2 ( 33.67%) 0.5803* O 1 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) ( 66.33%) -0.8144* C 2 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) 39. (0.05662) BD*( 1) C 2 - H 3 ( 41.44%) 0.6437* C 2 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 0.0000 0.0000 -0.0101 0.0090 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0210 0.0118 0.0000 40. (0.05662) BD*( 1) C 2 - H 4 ( 41.44%) 0.6437* C 2 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.7067 -0.0096 -0.3994 0.0015 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0100 0.0090 ( 58.56%) -0.7653* H 4 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 -0.0210 0.0118 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) O 1 - C 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 2 - H 3 90.0 32.4 90.0 29.7 2.7 -- -- -- 4. BD ( 1) C 2 - H 4 90.0 147.6 90.0 150.3 2.7 -- -- -- 7. LP ( 1) O 1 -- -- 90.0 270.0 -- -- -- -- 8. LP ( 2) O 1 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) O 1 - C 2 / 19. RY*( 1) C 2 1.00 1.73 0.037 3. BD ( 1) C 2 - H 3 / 9. RY*( 1) O 1 1.79 1.66 0.049 4. BD ( 1) C 2 - H 4 / 9. RY*( 1) O 1 1.79 1.66 0.049 5. CR ( 1) O 1 / 19. RY*( 1) C 2 4.51 19.56 0.266 6. CR ( 1) C 2 / 10. RY*( 2) O 1 0.69 11.55 0.080 7. LP ( 1) O 1 / 19. RY*( 1) C 2 9.81 1.36 0.103 7. LP ( 1) O 1 / 39. BD*( 1) C 2 - H 3 0.82 1.12 0.027 7. LP ( 1) O 1 / 40. BD*( 1) C 2 - H 4 0.82 1.12 0.027 8. LP ( 2) O 1 / 14. RY*( 6) O 1 0.70 2.21 0.036 8. LP ( 2) O 1 / 20. RY*( 2) C 2 2.01 3.09 0.072 8. LP ( 2) O 1 / 39. BD*( 1) C 2 - H 3 20.64 0.68 0.107 8. LP ( 2) O 1 / 40. BD*( 1) C 2 - H 4 20.64 0.68 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) O 1 - C 2 1.99992 -0.39909 2. BD ( 2) O 1 - C 2 1.99987 -1.08671 19(g) 3. BD ( 1) C 2 - H 3 1.99535 -0.56520 9(v) 4. BD ( 1) C 2 - H 4 1.99535 -0.56521 9(v) 5. CR ( 1) O 1 1.99983 -18.91921 19(v) 6. CR ( 1) C 2 1.99972 -10.18130 10(v) 7. LP ( 1) O 1 1.98778 -0.71581 19(v),40(v),39(v) 8. LP ( 2) O 1 1.88599 -0.28110 40(v),39(v),20(v),14(g) 9. RY*( 1) O 1 0.00385 1.09929 10. RY*( 2) O 1 0.00037 1.37246 11. RY*( 3) O 1 0.00000 1.11070 12. RY*( 4) O 1 0.00000 3.43453 13. RY*( 5) O 1 0.00000 0.95528 14. RY*( 6) O 1 0.00000 1.92737 15. RY*( 7) O 1 0.00000 1.77872 16. RY*( 8) O 1 0.00000 1.82595 17. RY*( 9) O 1 0.00001 2.45087 18. RY*( 10) O 1 0.00000 1.94823 19. RY*( 1) C 2 0.00907 0.64243 20. RY*( 2) C 2 0.00273 2.81167 21. RY*( 3) C 2 0.00001 1.03808 22. RY*( 4) C 2 0.00001 2.55577 23. RY*( 5) C 2 0.00000 0.50526 24. RY*( 6) C 2 0.00000 0.66122 25. RY*( 7) C 2 0.00000 1.82172 26. RY*( 8) C 2 0.00000 2.24378 27. RY*( 9) C 2 0.00000 3.48688 28. RY*( 10) C 2 0.00000 2.26761 29. RY*( 1) H 3 0.00335 0.61285 30. RY*( 2) H 3 0.00003 2.73794 31. RY*( 3) H 3 0.00004 2.16359 32. RY*( 4) H 3 0.00003 2.54983 33. RY*( 1) H 4 0.00335 0.61282 34. RY*( 2) H 4 0.00003 2.73784 35. RY*( 3) H 4 0.00004 2.16358 36. RY*( 4) H 4 0.00003 2.54994 37. BD*( 1) O 1 - C 2 0.00000 -0.01176 38. BD*( 2) O 1 - C 2 0.00000 0.60548 39. BD*( 1) C 2 - H 3 0.05662 0.40102 40. BD*( 1) C 2 - H 4 0.05662 0.40101 ------------------------------- Total Lewis 15.86379 ( 99.1487%) Valence non-Lewis 0.11325 ( 0.7078%) Rydberg non-Lewis 0.02296 ( 0.1435%) ------------------------------- Total unit 1 16.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 0.0017 0.0022 17.4195 20.2286 32.8928 Low frequencies --- 1200.6504 1274.5415 1554.6391 Diagonal vibrational polarizability: 0.7011225 1.0143241 0.0292912 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 -- 1200.6504 1274.5415 1554.6391 Red. masses -- 1.3703 1.3434 1.1219 Frc consts -- 1.1639 1.2858 1.5976 IR Inten -- 1.5691 12.6619 6.9144 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.09 0.00 2 6 0.00 0.00 -0.17 -0.15 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.70 0.25 -0.65 0.00 0.35 -0.61 0.00 4 1 0.00 0.00 0.70 0.25 0.65 0.00 -0.35 -0.61 0.00 4 5 6 A' A' A' Frequencies -- 1845.7412 2897.2822 2954.0283 Red. masses -- 6.7138 1.0452 1.1210 Frc consts -- 13.4760 5.1694 5.7633 IR Inten -- 96.5342 54.5173 159.3301 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.56 0.00 0.00 -0.06 0.00 0.10 0.00 0.00 3 1 -0.46 0.24 0.00 0.61 0.36 0.00 -0.60 -0.37 0.00 4 1 0.46 0.24 0.00 -0.61 0.36 0.00 -0.60 0.37 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 30.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.33010 46.73238 53.06248 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.68285 1.85340 1.63230 Rotational constants (GHZ): 285.10468 38.61864 34.01162 Zero-point vibrational energy 70142.3 (Joules/Mol) 16.76442 (Kcal/Mol) Vibrational temperatures: 1727.47 1833.78 2236.78 2655.61 4168.54 (Kelvin) 4250.18 Zero-point correction= 0.026716 (Hartree/Particle) Thermal correction to Energy= 0.029583 Thermal correction to Enthalpy= 0.030527 Thermal correction to Gibbs Free Energy= 0.005052 Sum of electronic and zero-point Energies= -114.476484 Sum of electronic and thermal Energies= -114.473617 Sum of electronic and thermal Enthalpies= -114.472673 Sum of electronic and thermal Free Energies= -114.498147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.563 6.411 53.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 17.402 Vibrational 16.786 0.449 0.084 Q Log10(Q) Ln(Q) Total Bot 0.474549D-02 -2.323719 -5.350560 Total V=0 0.921875D+10 9.964672 22.944505 Vib (Bot) 0.517798D-12 -12.285840 -28.289191 Vib (V=0) 0.100589D+01 0.002551 0.005874 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646199D+07 6.810366 15.681448 Rotational 0.141826D+04 3.151754 7.257183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000196578 0.000014329 0.000000500 2 6 0.000122129 -0.000017584 -0.000000614 3 1 0.000029426 0.000066765 0.000002331 4 1 0.000045022 -0.000063510 -0.000002218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196578 RMS 0.000073862 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196604 RMS 0.000084896 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 A1 A2 R1 0.89913 R2 0.03802 0.30386 R3 0.03801 0.00606 0.30385 A1 0.01793 0.00173 -0.01017 0.11787 A2 0.01790 -0.01017 0.00173 -0.07366 0.11785 A3 -0.03583 0.00844 0.00844 -0.04421 -0.04420 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.08841 D1 0.00000 0.07047 ITU= 0 Eigenvalues --- 0.07047 0.12835 0.19020 0.29912 0.30698 Eigenvalues --- 0.90632 Angle between quadratic step and forces= 31.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014897 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.11D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28045 -0.00020 0.00000 -0.00020 -0.00020 2.28025 R2 2.09865 -0.00007 0.00000 -0.00021 -0.00021 2.09844 R3 2.09866 -0.00008 0.00000 -0.00022 -0.00022 2.09844 A1 2.13604 0.00002 0.00000 0.00012 0.00012 2.13615 A2 2.13620 -0.00001 0.00000 -0.00005 -0.00005 2.13615 A3 2.01095 0.00000 0.00000 -0.00006 -0.00006 2.01088 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.772188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2068 -DE/DX = -0.0002 ! ! R2 R(2,3) 1.1106 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.1106 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 122.3859 -DE/DX = 0.0 ! ! A2 A(1,2,4) 122.3954 -DE/DX = 0.0 ! ! A3 A(3,2,4) 115.2188 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-146|Freq|RB3LYP|6-31G(d,p)|C1H2O1|PBD15|10- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||pbd15-H2CO||0,1|O,-1.3095388631,0.9428446074,-0.00004986 05|C,-2.5163003327,0.9450991277,0.0000288684|H,-3.1128882303,0.0089613 994,-0.0326617789|H,-3.1095408738,1.8833667655,0.0327938931||Version=E M64W-G09RevD.01|State=1-A'|HF=-114.5031993|RMSD=6.049e-010|RMSF=7.386e -005|ZeroPoint=0.0267158|Thermal=0.0295826|Dipole=-0.8588087,0.0016106 ,0.0000562|DipoleDeriv=-0.8611482,0.0007792,0.0000272,0.0008149,-0.424 7114,-0.0039514,0.0000285,-0.0039514,-0.3116973,0.9893051,-0.0002189,- 0.0000076,-0.0002408,0.8602272,0.0237666,-0.0000084,0.0237666,0.180469 9,-0.0644812,-0.1075264,-0.0037549,-0.1146004,-0.2173592,-0.0098935,-0 .0040019,-0.0098935,0.0656092,-0.0636758,0.1069662,0.0037353,0.1140263 ,-0.2181566,-0.0099217,0.0039819,-0.0099217,0.0656182|Polar=18.5202631 ,-0.008327,14.266935,-0.0002908,0.2546199,6.9844673|PG=CS [SG(C1H2O1)] |NImag=0||0.89912536,-0.00152470,0.07367691,-0.00005324,0.00190623,0.0 1915628,-0.81515196,0.00131428,0.00004590,1.01608071,0.00130908,-0.107 73777,-0.00174947,-0.00081830,0.58076831,0.00004571,-0.00174947,-0.057 70067,-0.00002858,0.01418847,0.17495905,-0.04209457,-0.03645873,-0.001 27317,-0.10074187,-0.08104642,-0.00283020,0.13242122,-0.01826347,0.017 13083,-0.00007498,-0.07599186,-0.23623898,-0.00620978,0.10593366,0.238 12137,-0.00063777,-0.00007498,0.01927530,-0.00265369,-0.00620978,-0.05 863086,0.00369928,0.00763135,0.01985464,-0.04187883,0.03666916,0.00128 052,-0.10018688,0.08055563,0.00281306,0.01041523,-0.01167833,-0.000407 82,0.13165048,0.01847910,0.01693003,-0.00008178,0.07549588,-0.23679156 ,-0.00622922,0.01157149,-0.01901323,-0.00134659,-0.10554646,0.23887475 ,0.00064530,-0.00008178,0.01926909,0.00263637,-0.00622922,-0.05862752, 0.00040409,-0.00134659,0.01950093,-0.00368576,0.00765759,0.01985751||0 .00019658,-0.00001433,-0.00000050,-0.00012213,0.00001758,0.00000061,-0 .00002943,-0.00006677,-0.00000233,-0.00004502,0.00006351,0.00000222||| @ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 14:14:22 2016.