Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13320. 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 24-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jc2216\1stYearLab\JCs_Form_Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------- formaldehyde optimisaiton ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -0.56233 O 0. 0. 0.69608 H 0. -0.92665 -1.09733 H 0. 0.92665 -1.09733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 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 6 0 0.000000 0.000000 -0.562325 2 8 0 0.000000 0.000000 0.696075 3 1 0 0.000000 -0.926647 -1.097325 4 1 0 0.000000 0.926647 -1.097325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.258400 0.000000 3 H 1.070000 2.018653 0.000000 4 H 1.070000 2.018653 1.853294 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.562325 2 8 0 0.000000 0.000000 0.696075 3 1 0 0.000000 0.926647 -1.097325 4 1 0 0.000000 -0.926647 -1.097325 --------------------------------------------------------------------- Rotational constants (GHZ): 291.9935380 36.5845884 32.5111824 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5992943961 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.88D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1226490. 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) = -114.497829967 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16719 -10.28654 -1.03083 -0.65007 -0.50080 Alpha occ. eigenvalues -- -0.43774 -0.38081 -0.26771 Alpha virt. eigenvalues -- -0.05551 0.11004 0.18450 0.21010 0.51216 Alpha virt. eigenvalues -- 0.58710 0.62632 0.64300 0.82693 0.85032 Alpha virt. eigenvalues -- 0.89672 0.95915 1.05923 1.36037 1.36343 Alpha virt. eigenvalues -- 1.45055 1.70528 1.81505 1.82004 1.97803 Alpha virt. eigenvalues -- 1.99175 2.08224 2.23876 2.57155 2.57788 Alpha virt. eigenvalues -- 2.73928 2.77655 2.89254 3.36587 3.50388 Alpha virt. eigenvalues -- 3.67926 4.25023 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.16719 -10.28654 -1.03083 -0.65007 -0.50080 1 1 C 1S 0.00003 0.99277 -0.11257 -0.16722 0.00000 2 2S 0.00060 0.04841 0.21998 0.35292 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.45213 5 2PZ 0.00012 0.00057 0.17205 -0.21065 0.00000 6 3S -0.00216 -0.00836 0.08572 0.30635 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.14430 9 3PZ -0.00166 0.00142 -0.01348 -0.07749 0.00000 10 4XX 0.00000 -0.00985 -0.01761 -0.01302 0.00000 11 4YY 0.00004 -0.00925 -0.02164 0.00607 0.00000 12 4ZZ -0.00054 -0.00871 0.02252 -0.02140 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 -0.00834 16 2 O 1S 0.99287 -0.00015 -0.19675 0.08929 0.00000 17 2S 0.02595 0.00010 0.43726 -0.20615 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.24027 20 2PZ -0.00106 0.00006 -0.15385 -0.09163 0.00000 21 3S 0.01130 -0.00069 0.39643 -0.25097 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.12856 24 3PZ -0.00087 0.00129 -0.05411 -0.05351 0.00000 25 4XX -0.00781 0.00021 -0.00406 -0.00229 0.00000 26 4YY -0.00778 0.00006 -0.00954 0.00067 0.00000 27 4ZZ -0.00750 -0.00049 0.01174 0.01481 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 -0.01960 31 3 H 1S 0.00003 -0.00052 0.03518 0.18723 0.21375 32 2S -0.00017 0.00221 -0.00264 0.07390 0.15480 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00004 0.00011 -0.00506 -0.01294 -0.00533 35 3PZ -0.00006 -0.00013 0.00514 0.00426 0.00658 36 4 H 1S 0.00003 -0.00052 0.03518 0.18723 -0.21375 37 2S -0.00017 0.00221 -0.00264 0.07390 -0.15480 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY -0.00004 -0.00011 0.00506 0.01294 -0.00533 40 3PZ -0.00006 -0.00013 0.00514 0.00426 -0.00658 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.43774 -0.38081 -0.26771 -0.05551 0.11004 1 1 C 1S 0.02897 0.00000 0.00000 0.00000 -0.13003 2 2S -0.08448 0.00000 0.00000 0.00000 0.22402 3 2PX 0.00000 0.35716 0.00000 0.49631 0.00000 4 2PY 0.00000 0.00000 -0.13939 0.00000 0.00000 5 2PZ -0.36811 0.00000 0.00000 0.00000 -0.23422 6 3S -0.04498 0.00000 0.00000 0.00000 1.93137 7 3PX 0.00000 0.22152 0.00000 0.54843 0.00000 8 3PY 0.00000 0.00000 0.05976 0.00000 0.00000 9 3PZ -0.09314 0.00000 0.00000 0.00000 -0.65062 10 4XX 0.00567 0.00000 0.00000 0.00000 -0.00106 11 4YY 0.01808 0.00000 0.00000 0.00000 -0.02387 12 4ZZ -0.01047 0.00000 0.00000 0.00000 -0.01170 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02589 0.00000 -0.02965 0.00000 15 4YZ 0.00000 0.00000 0.04851 0.00000 0.00000 16 2 O 1S -0.08449 0.00000 0.00000 0.00000 0.00160 17 2S 0.16511 0.00000 0.00000 0.00000 -0.00828 18 2PX 0.00000 0.50482 0.00000 -0.44272 0.00000 19 2PY 0.00000 0.00000 0.60928 0.00000 0.00000 20 2PZ 0.51877 0.00000 0.00000 0.00000 0.06983 21 3S 0.39868 0.00000 0.00000 0.00000 0.03892 22 3PX 0.00000 0.31937 0.00000 -0.44482 0.00000 23 3PY 0.00000 0.00000 0.43289 0.00000 0.00000 24 3PZ 0.26296 0.00000 0.00000 0.00000 0.06169 25 4XX -0.00261 0.00000 0.00000 0.00000 0.00363 26 4YY -0.00484 0.00000 0.00000 0.00000 -0.00880 27 4ZZ -0.03595 0.00000 0.00000 0.00000 0.00537 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03180 0.00000 0.00144 0.00000 30 4YZ 0.00000 0.00000 -0.01919 0.00000 0.00000 31 3 H 1S 0.08004 0.00000 -0.16276 0.00000 -0.08457 32 2S 0.08275 0.00000 -0.26237 0.00000 -1.41571 33 3PX 0.00000 0.00709 0.00000 0.01842 0.00000 34 3PY -0.00388 0.00000 0.00171 0.00000 -0.01028 35 3PZ -0.00359 0.00000 -0.00052 0.00000 -0.00065 36 4 H 1S 0.08004 0.00000 0.16276 0.00000 -0.08457 37 2S 0.08275 0.00000 0.26237 0.00000 -1.41571 38 3PX 0.00000 0.00709 0.00000 0.01842 0.00000 39 3PY 0.00388 0.00000 0.00171 0.00000 0.01028 40 3PZ -0.00359 0.00000 0.00052 0.00000 -0.00065 11 12 13 14 15 (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.18450 0.21010 0.51216 0.58710 0.62632 1 1 C 1S 0.00000 0.06422 0.00000 -0.08295 0.00000 2 2S 0.00000 -0.03861 0.00000 -0.20642 0.00000 3 2PX 0.00000 0.00000 -1.03216 0.00000 0.00000 4 2PY -0.51541 0.00000 0.00000 0.00000 -0.69183 5 2PZ 0.00000 -0.15440 0.00000 0.79305 0.00000 6 3S 0.00000 -1.49796 0.00000 1.18858 0.00000 7 3PX 0.00000 0.00000 1.17353 0.00000 0.00000 8 3PY -1.41781 0.00000 0.00000 0.00000 2.39178 9 3PZ 0.00000 -1.81131 0.00000 -1.12930 0.00000 10 4XX 0.00000 -0.01137 0.00000 0.08998 0.00000 11 4YY 0.00000 -0.02484 0.00000 -0.11028 0.00000 12 4ZZ 0.00000 0.01979 0.00000 -0.13524 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02102 0.00000 0.00000 15 4YZ -0.00109 0.00000 0.00000 0.00000 0.03767 16 2 O 1S 0.00000 -0.10900 0.00000 0.03362 0.00000 17 2S 0.00000 0.10345 0.00000 -0.29387 0.00000 18 2PX 0.00000 0.00000 -0.04684 0.00000 0.00000 19 2PY 0.14998 0.00000 0.00000 0.00000 -0.37783 20 2PZ 0.00000 -0.24317 0.00000 0.28284 0.00000 21 3S 0.00000 1.94468 0.00000 0.44911 0.00000 22 3PX 0.00000 0.00000 -0.13267 0.00000 0.00000 23 3PY 0.33760 0.00000 0.00000 0.00000 -0.20182 24 3PZ 0.00000 -0.88955 0.00000 0.17903 0.00000 25 4XX 0.00000 -0.06584 0.00000 -0.06983 0.00000 26 4YY 0.00000 -0.06839 0.00000 -0.09934 0.00000 27 4ZZ 0.00000 -0.00426 0.00000 0.04824 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.06672 0.00000 0.00000 30 4YZ 0.00791 0.00000 0.00000 0.00000 0.01303 31 3 H 1S 0.00631 -0.00304 0.00000 -0.44338 -0.33481 32 2S 1.69063 -0.10710 0.00000 -0.25683 -1.06870 33 3PX 0.00000 0.00000 -0.00759 0.00000 0.00000 34 3PY 0.00364 -0.01050 0.00000 -0.00565 0.05326 35 3PZ -0.00937 -0.01553 0.00000 -0.00009 0.01358 36 4 H 1S -0.00631 -0.00304 0.00000 -0.44338 0.33481 37 2S -1.69063 -0.10710 0.00000 -0.25683 1.06870 38 3PX 0.00000 0.00000 -0.00759 0.00000 0.00000 39 3PY 0.00364 0.01050 0.00000 0.00565 0.05326 40 3PZ 0.00937 -0.01553 0.00000 -0.00009 -0.01358 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.64300 0.82693 0.85032 0.89672 0.95915 1 1 C 1S 0.00074 0.00000 0.05484 0.00638 0.00000 2 2S -0.93647 0.00000 -0.34474 -1.50148 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.05866 4 2PY 0.00000 0.72042 0.00000 0.00000 0.00000 5 2PZ -0.58416 0.00000 0.41357 0.27136 0.00000 6 3S 1.50980 0.00000 1.46129 3.12605 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.42740 8 3PY 0.00000 -1.40178 0.00000 0.00000 0.00000 9 3PZ 0.36920 0.00000 -0.34690 -0.55932 0.00000 10 4XX -0.00033 0.00000 -0.12262 -0.08983 0.00000 11 4YY -0.23064 0.00000 0.05222 0.09666 0.00000 12 4ZZ 0.06802 0.00000 0.20638 -0.15897 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 15 4YZ 0.00000 0.24341 0.00000 0.00000 0.00000 16 2 O 1S -0.01867 0.00000 0.00529 0.00343 0.00000 17 2S -0.07819 0.00000 -0.49895 0.35084 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.95148 19 2PY 0.00000 -0.19740 0.00000 0.00000 0.00000 20 2PZ -0.35155 0.00000 -0.64132 0.24030 0.00000 21 3S -0.16044 0.00000 0.56274 -0.85104 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 1.21446 23 3PY 0.00000 0.22556 0.00000 0.00000 0.00000 24 3PZ 0.04812 0.00000 1.11111 -0.32355 0.00000 25 4XX 0.02365 0.00000 -0.16846 0.16489 0.00000 26 4YY -0.00989 0.00000 -0.17367 0.12804 0.00000 27 4ZZ -0.19823 0.00000 -0.23657 0.09252 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02583 30 4YZ 0.00000 -0.11153 0.00000 0.00000 0.00000 31 3 H 1S -0.43213 -0.69227 0.31812 0.41751 0.00000 32 2S 0.00515 1.51641 -0.72606 -1.34875 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 -0.03118 34 3PY -0.04627 -0.05811 0.04249 0.08104 0.00000 35 3PZ -0.02144 0.07943 -0.04513 -0.01544 0.00000 36 4 H 1S -0.43213 0.69227 0.31812 0.41751 0.00000 37 2S 0.00515 -1.51641 -0.72606 -1.34875 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 -0.03118 39 3PY 0.04627 -0.05811 -0.04249 -0.08104 0.00000 40 3PZ -0.02144 -0.07943 -0.04513 -0.01544 0.00000 21 22 23 24 25 (B2)--V (A1)--V (A2)--V (B1)--V (A1)--V Eigenvalues -- 1.05923 1.36037 1.36343 1.45055 1.70528 1 1 C 1S 0.00000 -0.01960 0.00000 0.00000 -0.02527 2 2S 0.00000 0.06129 0.00000 0.00000 -0.22373 3 2PX 0.00000 0.00000 0.00000 -0.15336 0.00000 4 2PY -0.22286 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.15975 0.00000 0.00000 0.01002 6 3S 0.00000 -2.58863 0.00000 0.00000 0.93249 7 3PX 0.00000 0.00000 0.00000 0.21247 0.00000 8 3PY 1.58334 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -1.58005 0.00000 0.00000 -0.16361 10 4XX 0.00000 -0.06199 0.00000 0.00000 -0.44682 11 4YY 0.00000 0.20120 0.00000 0.00000 0.36991 12 4ZZ 0.00000 -0.18524 0.00000 0.00000 -0.00841 13 4XY 0.00000 0.00000 0.70571 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.64037 0.00000 15 4YZ 0.16306 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.09360 0.00000 0.00000 0.00088 17 2S 0.00000 -1.65452 0.00000 0.00000 0.17641 18 2PX 0.00000 0.00000 0.00000 -0.06159 0.00000 19 2PY 0.83791 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.36890 0.00000 0.00000 -0.05789 21 3S 0.00000 4.83107 0.00000 0.00000 -0.39657 22 3PX 0.00000 0.00000 0.00000 -0.21458 0.00000 23 3PY -1.46300 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 -1.79607 0.00000 0.00000 0.18748 25 4XX 0.00000 -0.38786 0.00000 0.00000 -0.69446 26 4YY 0.00000 -0.31185 0.00000 0.00000 0.69548 27 4ZZ 0.00000 -0.59566 0.00000 0.00000 0.06796 28 4XY 0.00000 0.00000 0.24099 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.50969 0.00000 30 4YZ -0.12756 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.18490 0.10090 0.00000 0.00000 -0.28842 32 2S -0.66584 -0.00490 0.00000 0.00000 -0.17866 33 3PX 0.00000 0.00000 0.30209 -0.16260 0.00000 34 3PY 0.02085 -0.02839 0.00000 0.00000 -0.00766 35 3PZ 0.01617 -0.01071 0.00000 0.00000 0.11717 36 4 H 1S 0.18490 0.10090 0.00000 0.00000 -0.28842 37 2S 0.66584 -0.00490 0.00000 0.00000 -0.17866 38 3PX 0.00000 0.00000 -0.30209 -0.16260 0.00000 39 3PY 0.02085 0.02839 0.00000 0.00000 0.00766 40 3PZ -0.01617 -0.01071 0.00000 0.00000 0.11717 26 27 28 29 30 (A2)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.81505 1.82004 1.97803 1.99175 2.08224 1 1 C 1S 0.00000 0.00000 -0.01714 0.00000 0.06591 2 2S 0.00000 0.00000 0.01425 0.00000 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-0.00138 0.04038 0.00000 0.00000 0.10235 21 3S 0.00099 -0.02440 0.00000 0.00000 -0.01661 22 3PX 0.00000 0.00000 0.05971 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00116 0.00000 24 3PZ -0.00671 0.05915 0.00000 0.00000 0.05544 25 4XX 0.00000 -0.00035 0.00000 0.00000 0.00026 26 4YY 0.00000 -0.00035 0.00000 0.00000 0.00000 27 4ZZ -0.00085 0.00839 0.00000 0.00000 0.01082 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00520 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00283 0.00000 31 3 H 1S -0.00239 0.03840 0.00000 0.07896 0.02401 32 2S -0.00141 0.01806 0.00000 0.04911 0.01237 33 3PX 0.00000 0.00000 0.00082 0.00000 0.00000 34 3PY -0.00024 0.00280 0.00000 0.00125 0.00151 35 3PZ -0.00008 0.00089 0.00000 0.00140 0.00008 36 4 H 1S -0.00239 0.03840 0.00000 0.07896 0.02401 37 2S -0.00141 0.01806 0.00000 0.04911 0.01237 38 3PX 0.00000 0.00000 0.00082 0.00000 0.00000 39 3PY -0.00024 0.00280 0.00000 0.00125 0.00151 40 3PZ -0.00008 0.00089 0.00000 0.00140 0.00008 6 7 8 9 10 6 3S 0.20659 7 3PX 0.00000 0.09814 8 3PY 0.00000 0.00000 0.04879 9 3PZ 0.00000 0.00000 0.00000 0.02973 10 4XX -0.00715 0.00000 0.00000 0.00000 0.00122 11 4YY -0.00092 0.00000 0.00000 0.00000 0.00033 12 4ZZ -0.00514 0.00000 0.00000 0.00000 -0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00114 0.00000 0.00000 0.00035 0.00000 17 2S -0.01804 0.00000 0.00000 -0.00483 -0.00037 18 2PX 0.00000 0.03285 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.02088 0.00000 0.00000 20 2PZ 0.01853 0.00000 0.00000 0.00754 -0.00087 21 3S -0.06493 0.00000 0.00000 -0.02957 -0.00065 22 3PX 0.00000 0.07345 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04612 0.00000 0.00000 24 3PZ 0.03333 0.00000 0.00000 0.00355 -0.00258 25 4XX -0.00053 0.00000 0.00000 0.00045 0.00002 26 4YY -0.00022 0.00000 0.00000 0.00050 0.00001 27 4ZZ 0.00548 0.00000 0.00000 0.00173 -0.00023 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00238 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00134 0.00000 0.00000 31 3 H 1S 0.04372 0.00000 0.01889 0.01159 -0.00065 32 2S 0.02665 0.00000 0.00668 0.00776 -0.00034 33 3PX 0.00000 0.00066 0.00000 0.00000 0.00000 34 3PY 0.00127 0.00000 -0.00003 0.00031 -0.00005 35 3PZ 0.00033 0.00000 0.00020 -0.00002 -0.00002 36 4 H 1S 0.04372 0.00000 0.01889 0.01159 -0.00065 37 2S 0.02665 0.00000 0.00668 0.00776 -0.00034 38 3PX 0.00000 0.00066 0.00000 0.00000 0.00000 39 3PY 0.00127 0.00000 -0.00003 0.00031 -0.00005 40 3PZ 0.00033 0.00000 0.00020 -0.00002 -0.00002 11 12 13 14 15 11 4YY 0.00184 12 4ZZ -0.00048 0.00230 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00134 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00485 16 2 O 1S 0.00000 -0.00059 0.00000 0.00000 0.00000 17 2S -0.00069 0.00788 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00395 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00833 20 2PZ -0.00155 0.00489 0.00000 0.00000 0.00000 21 3S -0.00129 0.00800 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00399 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00961 24 3PZ -0.00461 0.00256 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00003 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00031 0.00033 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 0.00060 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 31 3 H 1S 0.00141 -0.00171 0.00000 0.00000 0.00504 32 2S 0.00166 -0.00191 0.00000 0.00000 0.00167 33 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 34 3PY 0.00002 -0.00010 0.00000 0.00000 0.00007 35 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00141 -0.00171 0.00000 0.00000 0.00504 37 2S 0.00166 -0.00191 0.00000 0.00000 0.00167 38 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 39 3PY 0.00002 -0.00010 0.00000 0.00000 0.00007 40 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07923 17 2S -0.04329 0.52325 18 2PX 0.00000 0.00000 0.50970 19 2PY 0.00000 0.00000 0.00000 0.85790 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.60239 21 3S -0.04111 0.44475 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16172 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.29554 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15010 25 4XX -0.00047 -0.00212 0.00000 0.00000 0.00000 26 4YY -0.00036 -0.00581 0.00000 0.00000 0.00000 27 4ZZ -0.00036 -0.00443 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 0.00000 -0.00006 0.00000 -0.00025 -0.00019 32 2S 0.00000 -0.00044 0.00000 -0.00718 -0.00414 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00001 0.00002 36 4 H 1S 0.00000 -0.00006 0.00000 -0.00025 -0.00019 37 2S 0.00000 -0.00044 0.00000 -0.00718 -0.00414 38 3PX 0.00000 0.00000 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 0.00001 0.00002 21 22 23 24 25 21 3S 0.75844 22 3PX 0.00000 0.20399 23 3PY 0.00000 0.00000 0.40785 24 3PZ 0.00000 0.00000 0.00000 0.14988 25 4XX -0.00303 0.00000 0.00000 0.00000 0.00018 26 4YY -0.00834 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.01884 0.00000 0.00000 0.00000 0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00011 0.00000 -0.00534 -0.00219 0.00000 32 2S 0.00587 0.00000 -0.02793 -0.01036 -0.00007 33 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00000 0.00000 -0.00001 0.00000 35 3PZ -0.00004 0.00000 0.00008 0.00028 0.00000 36 4 H 1S -0.00011 0.00000 -0.00534 -0.00219 0.00000 37 2S 0.00587 0.00000 -0.02793 -0.01036 -0.00007 38 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 39 3PY 0.00001 0.00000 0.00000 -0.00001 0.00000 40 3PZ -0.00004 0.00000 0.00008 0.00028 0.00000 26 27 28 29 30 26 4YY 0.00035 27 4ZZ 0.00009 0.00341 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00202 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 31 3 H 1S -0.00001 0.00001 0.00000 0.00000 0.00004 32 2S -0.00007 -0.00055 0.00000 0.00000 -0.00020 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 4 H 1S -0.00001 0.00001 0.00000 0.00000 0.00004 37 2S -0.00007 -0.00055 0.00000 0.00000 -0.00020 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.22975 32 2S 0.12660 0.21024 33 3PX 0.00000 0.00000 0.00010 34 3PY 0.00000 0.00000 0.00000 0.00048 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 36 4 H 1S -0.00080 -0.01460 0.00000 0.00004 0.00000 37 2S -0.01460 -0.05986 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00004 0.00000 0.00000 0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.22975 37 2S 0.12660 0.21024 38 3PX 0.00000 0.00000 0.00010 39 3PY 0.00000 0.00000 0.00000 0.00048 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.74279 3 2PX 0.43950 4 2PY 0.77930 5 2PZ 0.72884 6 3S 0.49790 7 3PX 0.29829 8 3PY 0.23345 9 3PZ 0.10376 10 4XX -0.02669 11 4YY -0.00936 12 4ZZ 0.00788 13 4XY 0.00000 14 4XZ 0.00977 15 4YZ 0.03691 16 2 O 1S 1.99283 17 2S 0.92631 18 2PX 0.73589 19 2PY 1.17144 20 2PZ 0.91375 21 3S 1.01488 22 3PX 0.50307 23 3PY 0.69158 24 3PZ 0.41555 25 4XX -0.00561 26 4YY -0.01425 27 4ZZ 0.00423 28 4XY 0.00000 29 4XZ 0.01021 30 4YZ 0.00593 31 3 H 1S 0.55016 32 2S 0.33762 33 3PX 0.00163 34 3PY 0.00733 35 3PZ 0.00324 36 4 H 1S 0.55016 37 2S 0.33762 38 3PX 0.00163 39 3PY 0.00733 40 3PZ 0.00324 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.614545 0.522767 0.348448 0.348448 2 O 0.522767 7.948394 -0.052666 -0.052666 3 H 0.348448 -0.052666 0.693970 -0.089770 4 H 0.348448 -0.052666 -0.089770 0.693970 Mulliken charges: 1 1 C 0.165792 2 O -0.365829 3 H 0.100018 4 H 0.100018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.365829 2 O -0.365829 Electronic spatial extent (au): = 61.0273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4180 Tot= 2.4180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4351 YY= -11.2891 ZZ= -11.8127 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0772 YY= 0.2232 ZZ= -0.3004 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8455 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8107 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2709 YYYY= -16.8996 ZZZZ= -45.1655 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6132 XXZZ= -9.0207 YYZZ= -9.9707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.059929439606D+01 E-N=-3.296375277092D+02 KE= 1.134275022824D+02 Symmetry A1 KE= 1.030418481277D+02 Symmetry A2 KE= 3.505257091032D-35 Symmetry B1 KE= 3.579971526359D+00 Symmetry B2 KE= 6.805682628331D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.167190 29.033264 2 (A1)--O -10.286544 15.882734 3 (A1)--O -1.030825 2.656469 4 (A1)--O -0.650072 1.633367 5 (B2)--O -0.500804 1.181184 6 (A1)--O -0.437737 2.315090 7 (B1)--O -0.380810 1.789986 8 (B2)--O -0.267712 2.221657 9 (B1)--V -0.055513 1.870081 10 (A1)--V 0.110043 1.010612 11 (B2)--V 0.184502 1.108517 12 (A1)--V 0.210098 1.457686 13 (B1)--V 0.512163 2.011526 14 (A1)--V 0.587096 2.433542 15 (B2)--V 0.626316 1.893725 16 (A1)--V 0.642998 2.422423 17 (B2)--V 0.826932 2.540986 18 (A1)--V 0.850320 2.749430 19 (A1)--V 0.896720 2.326087 20 (B1)--V 0.959149 3.524408 21 (B2)--V 1.059228 3.096249 22 (A1)--V 1.360371 2.576794 23 (A2)--V 1.363425 2.428935 24 (B1)--V 1.450553 2.612288 25 (A1)--V 1.705279 2.772892 26 (A2)--V 1.815051 2.810423 27 (B2)--V 1.820041 3.163074 28 (A1)--V 1.978033 3.425180 29 (B2)--V 1.991749 2.918655 30 (A1)--V 2.082240 3.477094 31 (B1)--V 2.238757 3.220099 32 (B1)--V 2.571546 3.729682 33 (A2)--V 2.577884 3.589326 34 (B2)--V 2.739280 3.997958 35 (A1)--V 2.776549 4.337793 36 (A1)--V 2.892545 4.673869 37 (A1)--V 3.365867 5.533178 38 (B2)--V 3.503883 5.245252 39 (A1)--V 3.679258 9.967519 40 (A1)--V 4.250225 9.507365 Total kinetic energy from orbitals= 1.134275022824D+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: formaldehyde optimisaiton 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 C 1 S Cor( 1S) 1.99970 -10.18014 2 C 1 S Val( 2S) 1.06580 -0.28701 3 C 1 S Ryd( 3S) 0.00525 0.95163 4 C 1 S Ryd( 4S) 0.00007 3.81743 5 C 1 px Val( 2p) 0.71751 -0.15182 6 C 1 px Ryd( 3p) 0.00236 0.50151 7 C 1 py Val( 2p) 1.15989 -0.05892 8 C 1 py Ryd( 3p) 0.00017 0.67103 9 C 1 pz Val( 2p) 0.83446 -0.03204 10 C 1 pz Ryd( 3p) 0.01014 0.49874 11 C 1 dxy Ryd( 3d) 0.00000 1.82076 12 C 1 dxz Ryd( 3d) 0.00180 1.96993 13 C 1 dyz Ryd( 3d) 0.00376 2.61405 14 C 1 dx2y2 Ryd( 3d) 0.00045 2.31944 15 C 1 dz2 Ryd( 3d) 0.00148 2.32147 16 O 2 S Cor( 1S) 1.99986 -18.93989 17 O 2 S Val( 2S) 1.74766 -0.91722 18 O 2 S Ryd( 3S) 0.00261 1.30804 19 O 2 S Ryd( 4S) 0.00000 3.48294 20 O 2 px Val( 2p) 1.27572 -0.25420 21 O 2 px Ryd( 3p) 0.00008 0.95615 22 O 2 py Val( 2p) 1.91327 -0.27501 23 O 2 py Ryd( 3p) 0.00364 1.05812 24 O 2 pz Val( 2p) 1.54847 -0.29954 25 O 2 pz Ryd( 3p) 0.00042 1.05097 26 O 2 dxy Ryd( 3d) 0.00000 1.81250 27 O 2 dxz Ryd( 3d) 0.00245 2.04561 28 O 2 dyz Ryd( 3d) 0.00186 2.15712 29 O 2 dx2y2 Ryd( 3d) 0.00003 1.82055 30 O 2 dz2 Ryd( 3d) 0.00111 2.77221 31 H 3 S Val( 1S) 0.84627 0.03034 32 H 3 S Ryd( 2S) 0.00305 0.58520 33 H 3 px Ryd( 2p) 0.00004 2.17589 34 H 3 py Ryd( 2p) 0.00051 2.82213 35 H 3 pz Ryd( 2p) 0.00010 2.53469 36 H 4 S Val( 1S) 0.84627 0.03034 37 H 4 S Ryd( 2S) 0.00305 0.58520 38 H 4 px Ryd( 2p) 0.00004 2.17589 39 H 4 py Ryd( 2p) 0.00051 2.82213 40 H 4 pz Ryd( 2p) 0.00010 2.53469 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.19716 1.99970 3.77766 0.02547 5.80284 O 2 -0.49720 1.99986 6.48513 0.01221 8.49720 H 3 0.15002 0.00000 0.84627 0.00371 0.84998 H 4 0.15002 0.00000 0.84627 0.00371 0.84998 ======================================================================= * Total * 0.00000 3.99956 11.95533 0.04510 16.00000 Natural Population -------------------------------------------------------- Core 3.99956 ( 99.9891% of 4) Valence 11.95533 ( 99.6278% of 12) Natural Minimal Basis 15.95490 ( 99.7181% of 16) Natural Rydberg Basis 0.04510 ( 0.2819% of 16) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 2.71)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.75)2p( 4.74)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 15.89914 0.10086 2 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99956 ( 99.989% of 4) Valence Lewis 11.89958 ( 99.163% of 12) ================== ============================ Total Lewis 15.89914 ( 99.370% of 16) ----------------------------------------------------- Valence non-Lewis 0.08068 ( 0.504% of 16) Rydberg non-Lewis 0.02018 ( 0.126% of 16) ================== ============================ Total non-Lewis 0.10086 ( 0.630% of 16) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99992) BD ( 1) C 1 - O 2 ( 36.08%) 0.6007* C 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0499 0.0000 0.0000 0.0000 ( 63.92%) 0.7995* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0438 0.0000 0.0000 0.0000 2. (1.99980) BD ( 2) C 1 - O 2 ( 34.52%) 0.5875* C 1 s( 30.65%)p 2.26( 69.14%)d 0.01( 0.20%) 0.0001 0.5499 -0.0637 -0.0051 0.0000 0.0000 0.0000 0.0000 0.8267 0.0890 0.0000 0.0000 0.0000 0.0036 0.0449 ( 65.48%) 0.8092* O 2 s( 35.75%)p 1.80( 64.18%)d 0.00( 0.07%) 0.0000 0.5967 -0.0376 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.8010 0.0140 0.0000 0.0000 0.0000 0.0030 0.0268 3. (1.99693) BD ( 1) C 1 - H 3 ( 58.79%) 0.7667* C 1 s( 34.76%)p 1.87( 65.17%)d 0.00( 0.07%) 0.0000 0.5893 0.0177 0.0013 0.0000 0.0000 0.7068 -0.0046 -0.3901 -0.0020 0.0000 0.0000 -0.0211 -0.0134 -0.0056 ( 41.21%) 0.6420* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0102 0.0000 -0.0218 0.0104 4. (1.99693) BD ( 1) C 1 - H 4 ( 58.79%) 0.7667* C 1 s( 34.76%)p 1.87( 65.17%)d 0.00( 0.07%) 0.0000 0.5893 0.0177 0.0013 0.0000 0.0000 -0.7068 0.0046 -0.3901 -0.0020 0.0000 0.0000 0.0211 -0.0134 -0.0056 ( 41.21%) 0.6420* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0102 0.0000 0.0218 0.0104 5. (1.99970) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99986) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99057) LP ( 1) O 2 s( 64.40%)p 0.55( 35.59%)d 0.00( 0.01%) -0.0002 0.8023 0.0184 0.0001 0.0000 0.0000 0.0000 0.0000 0.5966 0.0001 0.0000 0.0000 0.0000 0.0031 -0.0090 8. (1.91542) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0129 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0000 0.0000 9. (0.00657) RY*( 1) C 1 s( 27.87%)p 2.59( 72.06%)d 0.00( 0.07%) 0.0000 0.0468 0.5196 -0.0808 0.0000 0.0000 0.0000 0.0000 0.0978 -0.8432 0.0000 0.0000 0.0000 0.0085 0.0255 10. (0.00346) RY*( 2) C 1 s( 0.00%)p 1.00( 2.88%)d33.74( 97.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 -0.1673 0.0000 0.0000 0.0000 0.0000 0.9855 0.0000 0.0000 11. (0.00002) RY*( 3) C 1 s( 9.02%)p 0.04( 0.34%)d10.04( 90.63%) 12. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00( 97.21%)d 0.03( 2.79%) 13. (0.00001) RY*( 5) C 1 s( 72.36%)p 0.38( 27.64%)d 0.00( 0.00%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 16. (0.00000) RY*( 8) C 1 s( 90.55%)p 0.00( 0.35%)d 0.10( 9.10%) 17. (0.00000) RY*( 9) C 1 s( 0.02%)p 1.32( 0.03%)d99.99( 99.95%) 18. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00335) RY*( 1) O 2 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.9950 0.0000 0.0000 0.0000 0.0000 0.0998 0.0000 0.0000 20. (0.00024) RY*( 2) O 2 s( 32.10%)p 2.10( 67.35%)d 0.02( 0.55%) 0.0000 0.0118 0.5609 -0.0792 0.0000 0.0000 0.0000 0.0000 -0.0332 -0.8200 0.0000 0.0000 0.0000 -0.0668 -0.0324 21. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 4) O 2 s( 67.99%)p 0.47( 32.01%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) O 2 s( 99.57%)p 0.00( 0.43%)d 0.00( 0.00%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 1.09%)d90.56( 98.91%) 27. (0.00000) RY*( 9) O 2 s( 0.14%)p 2.12( 0.31%)d99.99( 99.55%) 28. (0.00001) RY*(10) O 2 s( 0.04%)p 3.36( 0.14%)d99.99( 99.81%) 29. (0.00318) RY*( 1) H 3 s( 98.64%)p 0.01( 1.36%) -0.0078 0.9931 0.0000 0.1144 0.0227 30. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00003) RY*( 3) H 3 s( 1.33%)p74.15( 98.67%) 32. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 33. (0.00318) RY*( 1) H 4 s( 98.64%)p 0.01( 1.36%) -0.0078 0.9931 0.0000 -0.1144 0.0227 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%)p74.15( 98.67%) 36. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 37. (0.00000) BD*( 1) C 1 - O 2 ( 63.92%) 0.7995* C 1 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) ( 36.08%) -0.6007* O 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 38. (0.00009) BD*( 2) C 1 - O 2 ( 65.48%) 0.8092* C 1 s( 30.65%)p 2.26( 69.14%)d 0.01( 0.20%) ( 34.52%) -0.5875* O 2 s( 35.75%)p 1.80( 64.18%)d 0.00( 0.07%) 39. (0.04030) BD*( 1) C 1 - H 3 ( 41.21%) 0.6420* C 1 s( 34.76%)p 1.87( 65.17%)d 0.00( 0.07%) 0.0000 -0.5893 -0.0177 -0.0013 0.0000 0.0000 -0.7068 0.0046 0.3901 0.0020 0.0000 0.0000 0.0211 0.0134 0.0056 ( 58.79%) -0.7667* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0102 0.0000 0.0218 -0.0104 40. (0.04030) BD*( 1) C 1 - H 4 ( 41.21%) 0.6420* C 1 s( 34.76%)p 1.87( 65.17%)d 0.00( 0.07%) 0.0000 -0.5893 -0.0177 -0.0013 0.0000 0.0000 0.7068 -0.0046 0.3901 0.0020 0.0000 0.0000 -0.0211 0.0134 0.0056 ( 58.79%) -0.7667* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0102 0.0000 -0.0218 -0.0104 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) C 1 - O 2 / 9. RY*( 1) C 1 0.78 1.63 0.032 3. BD ( 1) C 1 - H 3 / 19. RY*( 1) O 2 1.51 1.64 0.044 4. BD ( 1) C 1 - H 4 / 19. RY*( 1) O 2 1.51 1.64 0.044 6. CR ( 1) O 2 / 9. RY*( 1) C 1 3.54 19.57 0.235 7. LP ( 1) O 2 / 9. RY*( 1) C 1 7.17 1.37 0.088 7. LP ( 1) O 2 / 39. BD*( 1) C 1 - H 3 0.67 1.20 0.026 7. LP ( 1) O 2 / 40. BD*( 1) C 1 - H 4 0.67 1.20 0.026 8. LP ( 2) O 2 / 10. RY*( 2) C 1 2.35 2.81 0.074 8. LP ( 2) O 2 / 39. BD*( 1) C 1 - H 3 15.00 0.74 0.095 8. LP ( 2) O 2 / 40. BD*( 1) C 1 - H 4 15.00 0.74 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH2O) 1. BD ( 1) C 1 - O 2 1.99992 -0.38071 2. BD ( 2) C 1 - O 2 1.99980 -0.99601 9(g) 3. BD ( 1) C 1 - H 3 1.99693 -0.58535 19(v) 4. BD ( 1) C 1 - H 4 1.99693 -0.58535 19(v) 5. CR ( 1) C 1 1.99970 -10.18005 6. CR ( 1) O 2 1.99986 -18.94063 9(v) 7. LP ( 1) O 2 1.99057 -0.73548 9(v),39(v),40(v) 8. LP ( 2) O 2 1.91542 -0.27573 39(v),40(v),10(v) 9. RY*( 1) C 1 0.00657 0.63277 10. RY*( 2) C 1 0.00346 2.53200 11. RY*( 3) C 1 0.00002 2.51362 12. RY*( 4) C 1 0.00000 0.74579 13. RY*( 5) C 1 0.00001 0.87877 14. RY*( 6) C 1 0.00000 1.82076 15. RY*( 7) C 1 0.00000 1.96422 16. RY*( 8) C 1 0.00000 3.52214 17. RY*( 9) C 1 0.00000 2.31714 18. RY*( 10) C 1 0.00000 0.51034 19. RY*( 1) O 2 0.00335 1.05028 20. RY*( 2) O 2 0.00024 1.35624 21. RY*( 3) O 2 0.00000 0.95549 22. RY*( 4) O 2 0.00000 1.05650 23. RY*( 5) O 2 0.00000 3.41310 24. RY*( 6) O 2 0.00000 1.81250 25. RY*( 7) O 2 0.00000 2.04570 26. RY*( 8) O 2 0.00000 2.16568 27. RY*( 9) O 2 0.00000 1.81737 28. RY*( 10) O 2 0.00001 2.78297 29. RY*( 1) H 3 0.00318 0.58927 30. RY*( 2) H 3 0.00004 2.17589 31. RY*( 3) H 3 0.00003 2.84178 32. RY*( 4) H 3 0.00001 2.50014 33. RY*( 1) H 4 0.00318 0.58927 34. RY*( 2) H 4 0.00004 2.17589 35. RY*( 3) H 4 0.00003 2.84178 36. RY*( 4) H 4 0.00001 2.50014 37. BD*( 1) C 1 - O 2 0.00000 -0.02786 38. BD*( 2) C 1 - O 2 0.00009 0.51886 39. BD*( 1) C 1 - H 3 0.04030 0.46583 40. BD*( 1) C 1 - H 4 0.04030 0.46583 ------------------------------- Total Lewis 15.89914 ( 99.3696%) Valence non-Lewis 0.08068 ( 0.5043%) 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 6 0.000000000 0.000000000 0.094979364 2 8 0.000000000 0.000000000 -0.065147666 3 1 0.000000000 -0.017103882 -0.014915849 4 1 0.000000000 0.017103882 -0.014915849 ------------------------------------------------------------------- Cartesian Forces: Max 0.094979364 RMS 0.034514911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065147666 RMS 0.027485318 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=-8.15435863D-03 EMin= 4.99391742D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02878300 RMS(Int)= 0.00048476 Iteration 2 RMS(Cart)= 0.00050228 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.51D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.06515 0.00000 -0.08041 -0.08041 2.29763 R2 2.02201 0.02227 0.00000 0.05854 0.05854 2.08054 R3 2.02201 0.02227 0.00000 0.05854 0.05854 2.08054 A1 2.09440 0.00294 0.00000 0.01750 0.01750 2.11189 A2 2.09440 0.00294 0.00000 0.01750 0.01750 2.11189 A3 2.09440 -0.00588 0.00000 -0.03500 -0.03500 2.05940 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.065148 0.000450 NO RMS Force 0.027485 0.000300 NO Maximum Displacement 0.050419 0.001800 NO RMS Displacement 0.028600 0.001200 NO Predicted change in Energy=-4.138969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.535644 2 8 0 0.000000 0.000000 0.680207 3 1 0 0.000000 -0.943695 -1.102731 4 1 0 0.000000 0.943695 -1.102731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.215851 0.000000 3 H 1.100976 2.017283 0.000000 4 H 1.100976 2.017283 1.887390 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.537040 2 8 0 0.000000 0.000000 0.678812 3 1 0 0.000000 0.943695 -1.104127 4 1 0 0.000000 -0.943695 -1.104127 --------------------------------------------------------------------- Rotational constants (GHZ): 281.5390826 38.4933974 33.8634247 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1363759017 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.72D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\1stYearLab\JCs_Form_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=1226490. 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) = -114.502823824 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 6 0.000000000 0.000000000 0.022470577 2 8 0.000000000 0.000000000 -0.011181978 3 1 0.000000000 -0.001804779 -0.005644300 4 1 0.000000000 0.001804779 -0.005644300 ------------------------------------------------------------------- Cartesian Forces: Max 0.022470577 RMS 0.007638685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011181978 RMS 0.005461526 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= -4.99D-03 DEPred=-4.14D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6932D-01 Trust test= 1.21D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.73575 R2 0.02593 0.36238 R3 0.02593 -0.00992 0.36238 A1 0.02054 -0.00696 -0.00696 0.15903 A2 0.02054 -0.00696 -0.00696 -0.00097 0.15903 A3 -0.04109 0.01391 0.01391 0.00194 0.00194 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15613 D1 0.00000 0.00499 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.14626 0.16000 0.35302 0.37230 Eigenvalues --- 0.74312 RFO step: Lambda=-2.46919422D-04 EMin= 4.99391742D-03 Quartic linear search produced a step of 0.24585. Iteration 1 RMS(Cart)= 0.01495376 RMS(Int)= 0.00027161 Iteration 2 RMS(Cart)= 0.00028755 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.86D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29763 -0.01118 -0.01977 0.00092 -0.01884 2.27878 R2 2.08054 0.00445 0.01439 0.00075 0.01514 2.09569 R3 2.08054 0.00445 0.01439 0.00075 0.01514 2.09569 A1 2.11189 0.00271 0.00430 0.01623 0.02053 2.13243 A2 2.11189 0.00271 0.00430 0.01623 0.02053 2.13243 A3 2.05940 -0.00542 -0.00860 -0.03246 -0.04107 2.01833 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011182 0.000450 NO RMS Force 0.005462 0.000300 NO Maximum Displacement 0.026939 0.001800 NO RMS Displacement 0.015061 0.001200 NO Predicted change in Energy=-3.615143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.521389 2 8 0 0.000000 0.000000 0.684491 3 1 0 0.000000 -0.938635 -1.112001 4 1 0 0.000000 0.938635 -1.112001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.205880 0.000000 3 H 1.108990 2.026924 0.000000 4 H 1.108990 2.026924 1.877271 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.529113 2 8 0 0.000000 0.000000 0.676766 3 1 0 0.000000 0.938635 -1.119726 4 1 0 0.000000 -0.938635 -1.119726 --------------------------------------------------------------------- Rotational constants (GHZ): 284.5825328 38.7305110 34.0908823 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2489944440 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.69D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\1stYearLab\JCs_Form_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=1226490. 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) = -114.503190140 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000141177 2 8 0.000000000 0.000000000 0.001936015 3 1 0.000000000 -0.000315478 -0.001038596 4 1 0.000000000 0.000315478 -0.001038596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936015 RMS 0.000714405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936015 RMS 0.000969073 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= -3.66D-04 DEPred=-3.62D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 6.2112D-01 1.7348D-01 Trust test= 1.01D+00 RLast= 5.78D-02 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.84769 R2 0.01554 0.35773 R3 0.01554 -0.01457 0.35773 A1 0.01936 -0.01031 -0.01031 0.15680 A2 0.01936 -0.01031 -0.01031 -0.00320 0.15680 A3 -0.03871 0.02062 0.02062 0.00641 0.00641 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14718 D1 0.00000 0.00499 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.13111 0.16000 0.34890 0.37230 Eigenvalues --- 0.85161 RFO step: Lambda=-1.52260066D-05 EMin= 4.99391742D-03 Quartic linear search produced a step of 0.07727. Iteration 1 RMS(Cart)= 0.00352689 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.30D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27878 0.00194 -0.00146 0.00313 0.00167 2.28046 R2 2.09569 0.00082 0.00117 0.00180 0.00297 2.09866 R3 2.09569 0.00082 0.00117 0.00180 0.00297 2.09866 A1 2.13243 0.00050 0.00159 0.00211 0.00369 2.13612 A2 2.13243 0.00050 0.00159 0.00211 0.00369 2.13612 A3 2.01833 -0.00099 -0.00317 -0.00422 -0.00739 2.01094 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.005324 0.001800 NO RMS Displacement 0.003530 0.001200 NO Predicted change in Energy=-9.628337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.519458 2 8 0 0.000000 0.000000 0.687308 3 1 0 0.000000 -0.937773 -1.114375 4 1 0 0.000000 0.937773 -1.114375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206766 0.000000 3 H 1.110561 2.031128 0.000000 4 H 1.110561 2.031128 1.875547 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.529018 2 8 0 0.000000 0.000000 0.677748 3 1 0 0.000000 0.937773 -1.123936 4 1 0 0.000000 -0.937773 -1.123936 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1059097 38.6184761 34.0115118 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2170394232 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.69D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\1stYearLab\JCs_Form_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1226490. 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=0.31D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000125531 2 8 0.000000000 0.000000000 -0.000200862 3 1 0.000000000 0.000064667 0.000037665 4 1 0.000000000 -0.000064667 0.000037665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200862 RMS 0.000074891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200862 RMS 0.000085819 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= -9.19D-06 DEPred=-9.63D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 6.2112D-01 3.0346D-02 Trust test= 9.54D-01 RLast= 1.01D-02 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85656 R2 0.03441 0.36194 R3 0.03441 -0.01036 0.36194 A1 0.02247 -0.00931 -0.00931 0.15645 A2 0.02247 -0.00931 -0.00931 -0.00355 0.15645 A3 -0.04495 0.01862 0.01862 0.00711 0.00711 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14579 D1 0.00000 0.00499 ITU= 1 1 1 0 Eigenvalues --- 0.00499 0.12865 0.16000 0.35328 0.37230 Eigenvalues --- 0.86490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.03225316D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96292 0.03708 Iteration 1 RMS(Cart)= 0.00013213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28046 -0.00020 -0.00006 -0.00016 -0.00022 2.28023 R2 2.09866 -0.00007 -0.00011 -0.00008 -0.00019 2.09847 R3 2.09866 -0.00007 -0.00011 -0.00008 -0.00019 2.09847 A1 2.13612 0.00000 -0.00014 0.00016 0.00003 2.13615 A2 2.13612 0.00000 -0.00014 0.00016 0.00003 2.13615 A3 2.01094 0.00000 0.00027 -0.00032 -0.00005 2.01089 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.656594D-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(1,3) 1.1106 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1106 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 122.3908 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3908 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2184 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.519458 2 8 0 0.000000 0.000000 0.687308 3 1 0 0.000000 -0.937773 -1.114375 4 1 0 0.000000 0.937773 -1.114375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206766 0.000000 3 H 1.110561 2.031128 0.000000 4 H 1.110561 2.031128 1.875547 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.529018 2 8 0 0.000000 0.000000 0.677748 3 1 0 0.000000 0.937773 -1.123936 4 1 0 0.000000 -0.937773 -1.123936 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1059097 38.6184761 34.0115118 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17003 -10.28952 -1.06084 -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 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.17003 -10.28952 -1.06084 -0.63678 -0.49430 1 1 C 1S 0.00003 0.99277 -0.11681 -0.16440 0.00000 2 2S 0.00055 0.04852 0.22782 0.34693 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.43995 5 2PZ -0.00008 0.00091 0.19028 -0.21801 0.00000 6 3S -0.00254 -0.00747 0.08270 0.31020 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.15163 9 3PZ -0.00193 0.00179 -0.01619 -0.08318 0.00000 10 4XX 0.00000 -0.00988 -0.01961 -0.01214 0.00000 11 4YY 0.00002 -0.00940 -0.02374 0.00596 0.00000 12 4ZZ -0.00084 -0.00848 0.02354 -0.02011 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 -0.00304 16 2 O 1S 0.99282 -0.00021 -0.19661 0.08718 0.00000 17 2S 0.02597 0.00020 0.43401 -0.20076 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.28782 20 2PZ -0.00123 0.00004 -0.16582 -0.10265 0.00000 21 3S 0.01212 -0.00169 0.37878 -0.24584 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.15364 24 3PZ -0.00115 0.00175 -0.04990 -0.06067 0.00000 25 4XX -0.00794 0.00026 -0.00432 -0.00230 0.00000 26 4YY -0.00791 0.00011 -0.00949 0.00031 0.00000 27 4ZZ -0.00741 -0.00043 0.01168 0.01501 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 -0.02240 31 3 H 1S 0.00005 -0.00046 0.02933 0.18279 0.19583 32 2S -0.00019 0.00206 -0.00487 0.07744 0.14391 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00015 -0.00469 -0.01243 -0.00493 35 3PZ -0.00004 -0.00015 0.00512 0.00487 0.00687 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 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY -0.00001 -0.00015 0.00469 0.01243 -0.00493 40 3PZ -0.00004 -0.00015 0.00512 0.00487 -0.00687 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.44941 -0.39919 -0.26816 -0.04309 0.10133 1 1 C 1S 0.02928 0.00000 0.00000 0.00000 -0.13223 2 2S -0.08568 0.00000 0.00000 0.00000 0.22449 3 2PX 0.00000 0.35968 0.00000 0.49546 0.00000 4 2PY 0.00000 0.00000 -0.14957 0.00000 0.00000 5 2PZ -0.36150 0.00000 0.00000 0.00000 -0.24601 6 3S -0.02535 0.00000 0.00000 0.00000 1.83547 7 3PX 0.00000 0.20602 0.00000 0.57449 0.00000 8 3PY 0.00000 0.00000 0.03429 0.00000 0.00000 9 3PZ -0.07763 0.00000 0.00000 0.00000 -0.61798 10 4XX 0.00660 0.00000 0.00000 0.00000 0.00058 11 4YY 0.01871 0.00000 0.00000 0.00000 -0.02110 12 4ZZ -0.00715 0.00000 0.00000 0.00000 -0.01494 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02862 0.00000 -0.03006 0.00000 15 4YZ 0.00000 0.00000 0.05142 0.00000 0.00000 16 2 O 1S -0.08625 0.00000 0.00000 0.00000 0.00589 17 2S 0.17170 0.00000 0.00000 0.00000 -0.01992 18 2PX 0.00000 0.50902 0.00000 -0.44169 0.00000 19 2PY 0.00000 0.00000 0.58415 0.00000 0.00000 20 2PZ 0.52235 0.00000 0.00000 0.00000 0.08186 21 3S 0.40468 0.00000 0.00000 0.00000 0.00676 22 3PX 0.00000 0.31461 0.00000 -0.46179 0.00000 23 3PY 0.00000 0.00000 0.41744 0.00000 0.00000 24 3PZ 0.25994 0.00000 0.00000 0.00000 0.08224 25 4XX -0.00098 0.00000 0.00000 0.00000 0.00438 26 4YY -0.00323 0.00000 0.00000 0.00000 -0.00796 27 4ZZ -0.03715 0.00000 0.00000 0.00000 0.00337 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03329 0.00000 0.00104 0.00000 30 4YZ 0.00000 0.00000 -0.01856 0.00000 0.00000 31 3 H 1S 0.08123 0.00000 -0.18360 0.00000 -0.09251 32 2S 0.08328 0.00000 -0.28769 0.00000 -1.34388 33 3PX 0.00000 0.00638 0.00000 0.01836 0.00000 34 3PY -0.00367 0.00000 0.00245 0.00000 -0.00941 35 3PZ -0.00292 0.00000 -0.00155 0.00000 0.00091 36 4 H 1S 0.08123 0.00000 0.18360 0.00000 -0.09251 37 2S 0.08328 0.00000 0.28769 0.00000 -1.34388 38 3PX 0.00000 0.00638 0.00000 0.01836 0.00000 39 3PY 0.00367 0.00000 0.00245 0.00000 0.00941 40 3PZ -0.00292 0.00000 0.00155 0.00000 0.00091 11 12 13 14 15 (B2)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.18193 0.21797 0.50675 0.61961 0.62366 1 1 C 1S 0.00000 0.04880 0.00000 0.00000 -0.07909 2 2S 0.00000 -0.00818 0.00000 0.00000 -0.44865 3 2PX 0.00000 0.00000 -1.02661 0.00000 0.00000 4 2PY -0.53738 0.00000 0.00000 -0.73274 0.00000 5 2PZ 0.00000 -0.12427 0.00000 0.00000 0.61569 6 3S 0.00000 -1.58894 0.00000 0.00000 1.53542 7 3PX 0.00000 0.00000 1.16958 0.00000 0.00000 8 3PY -1.32120 0.00000 0.00000 2.28793 0.00000 9 3PZ 0.00000 -1.96595 0.00000 0.00000 -1.03456 10 4XX 0.00000 -0.01045 0.00000 0.00000 0.09403 11 4YY 0.00000 -0.02158 0.00000 0.00000 -0.16490 12 4ZZ 0.00000 0.01455 0.00000 0.00000 -0.12379 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01926 0.00000 0.00000 15 4YZ -0.00163 0.00000 0.00000 0.02807 0.00000 16 2 O 1S 0.00000 -0.11181 0.00000 0.00000 0.02840 17 2S 0.00000 0.09007 0.00000 0.00000 -0.29780 18 2PX 0.00000 0.00000 -0.03968 0.00000 0.00000 19 2PY 0.17994 0.00000 0.00000 -0.36166 0.00000 20 2PZ 0.00000 -0.19301 0.00000 0.00000 0.16120 21 3S 0.00000 2.17161 0.00000 0.00000 0.37886 22 3PX 0.00000 0.00000 -0.12241 0.00000 0.00000 23 3PY 0.37586 0.00000 0.00000 -0.20761 0.00000 24 3PZ 0.00000 -0.89039 0.00000 0.00000 0.21864 25 4XX 0.00000 -0.07389 0.00000 0.00000 -0.05846 26 4YY 0.00000 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0.00000 0.08489 8 3PY 0.00000 0.00000 0.04833 9 3PZ 0.00000 0.00000 0.00000 0.02643 10 4XX -0.00691 0.00000 0.00000 0.00000 0.00135 11 4YY -0.00065 0.00000 0.00000 0.00000 0.00041 12 4ZZ -0.00509 0.00000 0.00000 0.00000 -0.00012 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00106 0.00000 0.00000 0.00013 0.00000 17 2S -0.01789 0.00000 0.00000 -0.00343 -0.00054 18 2PX 0.00000 0.03293 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01999 0.00000 0.00000 20 2PZ 0.01729 0.00000 0.00000 0.00482 -0.00119 21 3S -0.06176 0.00000 0.00000 -0.02209 -0.00086 22 3PX 0.00000 0.07054 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.04093 0.00000 0.00000 24 3PZ 0.03012 0.00000 0.00000 0.00125 -0.00296 25 4XX -0.00063 0.00000 0.00000 0.00033 0.00003 26 4YY -0.00036 0.00000 0.00000 0.00037 0.00001 27 4ZZ 0.00525 0.00000 0.00000 0.00122 -0.00028 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00237 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00139 0.00000 0.00000 31 3 H 1S 0.04210 0.00000 0.02028 0.01209 -0.00050 32 2S 0.02988 0.00000 0.01183 0.00805 -0.00022 33 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 34 3PY 0.00121 0.00000 -0.00002 0.00032 -0.00004 35 3PZ 0.00037 0.00000 0.00023 -0.00007 -0.00002 36 4 H 1S 0.04210 0.00000 0.02028 0.01209 -0.00050 37 2S 0.02988 0.00000 0.01183 0.00805 -0.00022 38 3PX 0.00000 0.00052 0.00000 0.00000 0.00000 39 3PY 0.00121 0.00000 -0.00002 0.00032 -0.00004 40 3PZ 0.00037 0.00000 0.00023 -0.00007 -0.00002 11 12 13 14 15 11 4YY 0.00207 12 4ZZ -0.00049 0.00216 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00164 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00531 16 2 O 1S 0.00001 -0.00083 0.00000 0.00000 0.00000 17 2S -0.00091 0.00927 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00523 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.01048 20 2PZ -0.00197 0.00419 0.00000 0.00000 0.00000 21 3S -0.00140 0.00917 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00456 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01064 24 3PZ -0.00492 0.00164 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00038 0.00025 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 0.00075 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 31 3 H 1S 0.00133 -0.00146 0.00000 0.00000 0.00517 32 2S 0.00170 -0.00168 0.00000 0.00000 0.00196 33 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 34 3PY 0.00001 -0.00008 0.00000 0.00000 0.00008 35 3PZ -0.00009 0.00000 0.00000 0.00000 0.00001 36 4 H 1S 0.00133 -0.00146 0.00000 0.00000 0.00517 37 2S 0.00170 -0.00168 0.00000 0.00000 0.00196 38 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 39 3PY 0.00001 -0.00008 0.00000 0.00000 0.00008 40 3PZ -0.00009 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2 O 1S 2.07879 17 2S -0.04293 0.51764 18 2PX 0.00000 0.00000 0.51820 19 2PY 0.00000 0.00000 0.00000 0.84813 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62176 21 3S -0.03974 0.43305 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16063 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28894 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15074 25 4XX -0.00048 -0.00195 0.00000 0.00000 0.00000 26 4YY -0.00038 -0.00540 0.00000 0.00000 0.00000 27 4ZZ -0.00034 -0.00494 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 0.00000 -0.00005 0.00000 -0.00025 -0.00018 32 2S 0.00001 -0.00053 0.00000 -0.00731 -0.00403 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 4 H 1S 0.00000 -0.00005 0.00000 -0.00025 -0.00018 37 2S 0.00001 -0.00053 0.00000 -0.00731 -0.00403 38 3PX 0.00000 0.00000 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 0.00002 21 22 23 24 25 21 3S 0.73564 22 3PX 0.00000 0.19795 23 3PY 0.00000 0.00000 0.39572 24 3PZ 0.00000 0.00000 0.00000 0.14749 25 4XX -0.00218 0.00000 0.00000 0.00000 0.00018 26 4YY -0.00709 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.02011 0.00000 0.00000 0.00000 0.00001 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 -0.00009 0.00000 -0.00565 -0.00200 0.00000 32 2S 0.00551 0.00000 -0.02903 -0.00979 -0.00004 33 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 3PZ -0.00004 0.00000 0.00005 0.00024 0.00000 36 4 H 1S -0.00009 0.00000 -0.00565 -0.00200 0.00000 37 2S 0.00551 0.00000 -0.02903 -0.00979 -0.00004 38 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 39 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 40 3PZ -0.00004 0.00000 0.00005 0.00024 0.00000 26 27 28 29 30 26 4YY 0.00033 27 4ZZ 0.00005 0.00359 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00222 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00169 31 3 H 1S -0.00001 0.00000 0.00000 0.00000 0.00003 32 2S -0.00004 -0.00056 0.00000 0.00000 -0.00021 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 4 H 1S -0.00001 0.00000 0.00000 0.00000 0.00003 37 2S -0.00004 -0.00056 0.00000 0.00000 -0.00021 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.22586 32 2S 0.13400 0.23288 33 3PX 0.00000 0.00000 0.00008 34 3PY 0.00000 0.00000 0.00000 0.00044 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 36 4 H 1S -0.00076 -0.01526 0.00000 0.00003 0.00000 37 2S -0.01526 -0.06574 0.00000 -0.00003 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00003 -0.00003 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 0.00008 39 3PY 0.00000 0.00000 0.00000 0.00044 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.44869 4 2PY 0.75294 5 2PZ 0.74655 6 3S 0.49810 7 3PX 0.27621 8 3PY 0.24546 9 3PZ 0.09897 10 4XX -0.02728 11 4YY -0.01106 12 4ZZ 0.01031 13 4XY 0.00000 14 4XZ 0.01208 15 4YZ 0.04156 16 2 O 1S 1.99275 17 2S 0.92129 18 2PX 0.75051 19 2PY 1.15960 20 2PZ 0.94452 21 3S 0.99493 22 3PX 0.49837 23 3PY 0.66991 24 3PZ 0.40478 25 4XX -0.00518 26 4YY -0.01331 27 4ZZ 0.00273 28 4XY 0.00000 29 4XZ 0.01153 30 4YZ 0.00711 31 3 H 1S 0.53840 32 2S 0.36871 33 3PX 0.00130 34 3PY 0.00667 35 3PZ 0.00328 36 4 H 1S 0.53840 37 2S 0.36871 38 3PX 0.00130 39 3PY 0.00667 40 3PZ 0.00328 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578402 0.561930 0.341703 0.341703 2 O 0.561930 7.885201 -0.053798 -0.053798 3 H 0.341703 -0.053798 0.727471 -0.097013 4 H 0.341703 -0.053798 -0.097013 0.727471 Mulliken charges: 1 1 C 0.176262 2 O -0.339536 3 H 0.081637 4 H 0.081637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339536 2 O -0.339536 Electronic spatial extent (au): = 60.3203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1829 Tot= 2.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3937 YY= -11.4988 ZZ= -11.9414 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2176 YY= 0.1125 ZZ= -0.3301 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2792 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9208 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0502 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1639 YYYY= -18.0696 ZZZZ= -44.5745 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7611 XXZZ= -8.9289 YYZZ= -10.1683 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121703942318D+01 E-N=-3.308427029101D+02 KE= 1.134840006025D+02 Symmetry A1 KE= 1.031412363499D+02 Symmetry A2 KE= 2.951223154072D-35 Symmetry B1 KE= 3.634077236641D+00 Symmetry B2 KE= 6.708687015918D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.170031 29.030819 2 (A1)--O -10.289523 15.882561 3 (A1)--O -1.060845 2.716224 4 (A1)--O -0.636782 1.596145 5 (B2)--O -0.494303 1.240383 6 (A1)--O -0.449406 2.344869 7 (B1)--O -0.399192 1.817039 8 (B2)--O -0.268158 2.113960 9 (B1)--V -0.043091 1.865109 10 (A1)--V 0.101330 1.047990 11 (B2)--V 0.181926 1.206698 12 (A1)--V 0.217968 1.302048 13 (B1)--V 0.506750 2.000644 14 (B2)--V 0.619612 1.877603 15 (A1)--V 0.623665 1.997178 16 (A1)--V 0.687371 3.029908 17 (B2)--V 0.801239 2.449658 18 (A1)--V 0.829210 2.753993 19 (A1)--V 0.879374 2.276868 20 (B1)--V 0.957839 3.503755 21 (B2)--V 1.057349 3.108109 22 (A2)--V 1.368168 2.427144 23 (A1)--V 1.375232 2.578330 24 (B1)--V 1.466928 2.668371 25 (A1)--V 1.667065 2.753472 26 (B2)--V 1.800697 3.173754 27 (A2)--V 1.812031 2.810398 28 (A1)--V 1.980170 3.308645 29 (B2)--V 2.012647 2.918331 30 (A1)--V 2.101507 3.661111 31 (B1)--V 2.239137 3.199133 32 (A2)--V 2.520948 3.525059 33 (B1)--V 2.617510 3.805695 34 (B2)--V 2.703126 3.952331 35 (A1)--V 2.811193 4.342147 36 (A1)--V 2.922538 4.981407 37 (A1)--V 3.247975 5.171951 38 (B2)--V 3.485745 5.096697 39 (A1)--V 3.716831 10.115043 40 (A1)--V 4.246573 9.638403 Total kinetic energy from orbitals= 1.134840006025D+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: formaldehyde optimisaiton 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 C 1 S Cor( 1S) 1.99972 -10.18138 2 C 1 S Val( 2S) 1.05300 -0.28388 3 C 1 S Ryd( 3S) 0.00679 1.01651 4 C 1 S Ryd( 4S) 0.00005 3.76810 5 C 1 px Val( 2p) 0.70745 -0.14680 6 C 1 px Ryd( 3p) 0.00132 0.49812 7 C 1 py Val( 2p) 1.14775 -0.07595 8 C 1 py Ryd( 3p) 0.00021 0.66072 9 C 1 pz Val( 2p) 0.84499 -0.01581 10 C 1 pz Ryd( 3p) 0.01190 0.53199 11 C 1 dxy Ryd( 3d) 0.00000 1.82172 12 C 1 dxz Ryd( 3d) 0.00109 2.24876 13 C 1 dyz Ryd( 3d) 0.00310 2.81765 14 C 1 dx2y2 Ryd( 3d) 0.00042 2.25082 15 C 1 dz2 Ryd( 3d) 0.00096 2.47562 16 O 2 S Cor( 1S) 1.99983 -18.91827 17 O 2 S Val( 2S) 1.71668 -0.91947 18 O 2 S Ryd( 3S) 0.00191 1.46585 19 O 2 S Ryd( 4S) 0.00000 3.46515 20 O 2 px Val( 2p) 1.28542 -0.26097 21 O 2 px Ryd( 3p) 0.00013 0.95618 22 O 2 py Val( 2p) 1.88142 -0.27888 23 O 2 py Ryd( 3p) 0.00418 1.07517 24 O 2 pz Val( 2p) 1.58831 -0.32194 25 O 2 pz Ryd( 3p) 0.00043 1.11571 26 O 2 dxy Ryd( 3d) 0.00000 1.77872 27 O 2 dxz Ryd( 3d) 0.00452 1.82414 28 O 2 dyz Ryd( 3d) 0.00425 1.94927 29 O 2 dx2y2 Ryd( 3d) 0.00004 1.78412 30 O 2 dz2 Ryd( 3d) 0.00729 2.49250 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) 0.00004 2.16358 34 H 3 py Ryd( 2p) 0.00049 2.74486 35 H 3 pz Ryd( 2p) 0.00014 2.55648 36 H 4 S Val( 1S) 0.85957 0.00231 37 H 4 S Ryd( 2S) 0.00319 0.61021 38 H 4 px Ryd( 2p) 0.00004 2.16358 39 H 4 py Ryd( 2p) 0.00049 2.74486 40 H 4 pz Ryd( 2p) 0.00014 2.55648 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22125 1.99972 3.75320 0.02584 5.77875 O 2 -0.49439 1.99983 6.47183 0.02274 8.49439 H 3 0.13657 0.00000 0.85957 0.00386 0.86343 H 4 0.13657 0.00000 0.85957 0.00386 0.86343 ======================================================================= * 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 ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.72)2p( 4.76)3d( 0.02) 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 0.11324 ( 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) C 1 - O 2 ( 35.49%) 0.5958* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 0.0000 ( 64.51%) 0.8032* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 0.0000 0.0000 0.0000 2. (1.99987) BD ( 2) C 1 - O 2 ( 33.67%) 0.5803* C 1 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 0.0000 0.0000 0.8178 0.0904 0.0000 0.0000 0.0000 0.0048 0.0362 ( 66.33%) 0.8144* O 2 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 0.0000 0.0000 -0.7659 0.0138 0.0000 0.0000 0.0000 0.0035 0.0677 3. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.0000 0.0000 0.7067 -0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 -0.0128 -0.0042 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0000 -0.0210 0.0118 4. (1.99535) BD ( 1) C 1 - H 4 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.0000 0.0000 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 0.0215 -0.0128 -0.0042 ( 41.44%) 0.6437* H 4 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0000 0.0210 0.0118 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98778) LP ( 1) O 2 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 0.0000 0.0000 0.6384 0.0011 0.0000 0.0000 0.0000 0.0026 -0.0234 8. (1.88599) LP ( 2) O 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 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 9. (0.00907) RY*( 1) C 1 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 0.0000 0.0000 0.0997 -0.8388 0.0000 0.0000 0.0000 -0.0031 0.0453 10. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 0.0008 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.41%)p 0.40( 28.59%)d 0.00( 0.00%) 12. (0.00002) RY*( 4) C 1 s( 5.41%)p 0.06( 0.35%)d17.43( 94.24%) 13. (0.00000) RY*( 5) C 1 s( 94.49%)p 0.00( 0.09%)d 0.06( 5.42%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 9) C 1 s( 0.02%)p 1.27( 0.02%)d99.99( 99.96%) 18. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00385) RY*( 1) O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 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 20. (0.00037) RY*( 2) O 2 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 0.0000 0.0000 -0.0595 -0.6900 0.0000 0.0000 0.0000 -0.1112 -0.5484 21. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 4) O 2 s( 69.80%)p 0.43( 30.20%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) O 2 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 27. (0.00000) RY*( 9) O 2 s( 0.53%)p 2.32( 1.23%)d99.99( 98.24%) 28. (0.00001) RY*(10) O 2 s( 9.04%)p 2.33( 21.08%)d 7.73( 69.88%) 29. (0.00335) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0000 0.0938 0.0364 30. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00003) RY*( 3) H 3 s( 0.93%)p99.99( 99.07%) 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 0.0000 -0.0938 0.0364 34. (0.00004) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 35. (0.00003) RY*( 3) H 4 s( 0.93%)p99.99( 99.07%) 36. (0.00003) RY*( 4) H 4 s( 0.15%)p99.99( 99.85%) 37. (0.00000) BD*( 1) C 1 - O 2 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 38. (0.00000) BD*( 2) C 1 - O 2 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 2 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) 39. (0.05662) BD*( 1) C 1 - H 3 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.0000 0.0000 -0.7067 0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0128 0.0042 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0000 0.0210 -0.0118 40. (0.05662) BD*( 1) C 1 - H 4 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.0000 0.0000 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 -0.0215 0.0128 0.0042 ( 58.56%) -0.7653* H 4 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0000 -0.0210 -0.0118 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - H 3 122.4 90.0 119.7 90.0 2.7 -- -- -- 4. BD ( 1) C 1 - H 4 122.4 270.0 119.7 270.0 2.7 -- -- -- 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) C 1 - O 2 / 9. RY*( 1) C 1 1.00 1.73 0.037 3. BD ( 1) C 1 - H 3 / 19. RY*( 1) O 2 1.79 1.66 0.049 4. BD ( 1) C 1 - H 4 / 19. RY*( 1) O 2 1.79 1.66 0.049 5. CR ( 1) C 1 / 20. RY*( 2) O 2 0.69 11.55 0.080 6. CR ( 1) O 2 / 9. RY*( 1) C 1 4.51 19.56 0.266 7. LP ( 1) O 2 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 2 / 39. BD*( 1) C 1 - H 3 0.82 1.12 0.027 7. LP ( 1) O 2 / 40. BD*( 1) C 1 - H 4 0.82 1.12 0.027 8. LP ( 2) O 2 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 2 / 26. RY*( 8) O 2 0.70 2.21 0.036 8. LP ( 2) O 2 / 39. BD*( 1) C 1 - H 3 20.64 0.68 0.107 8. LP ( 2) O 2 / 40. BD*( 1) C 1 - 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) C 1 - O 2 1.99992 -0.39909 2. BD ( 2) C 1 - O 2 1.99987 -1.08671 9(g) 3. BD ( 1) C 1 - H 3 1.99535 -0.56520 19(v) 4. BD ( 1) C 1 - H 4 1.99535 -0.56520 19(v) 5. CR ( 1) C 1 1.99972 -10.18130 20(v) 6. CR ( 1) O 2 1.99983 -18.91921 9(v) 7. LP ( 1) O 2 1.98778 -0.71581 9(v),39(v),40(v) 8. LP ( 2) O 2 1.88599 -0.28110 39(v),40(v),10(v),26(g) 9. RY*( 1) C 1 0.00907 0.64243 10. RY*( 2) C 1 0.00273 2.81167 11. RY*( 3) C 1 0.00001 0.95040 12. RY*( 4) C 1 0.00002 2.62093 13. RY*( 5) C 1 0.00000 3.52973 14. RY*( 6) C 1 0.00000 1.82172 15. RY*( 7) C 1 0.00000 2.24378 16. RY*( 8) C 1 0.00000 0.50526 17. RY*( 9) C 1 0.00000 2.24728 18. RY*( 10) C 1 0.00000 0.66122 19. RY*( 1) O 2 0.00385 1.09929 20. RY*( 2) O 2 0.00037 1.37246 21. RY*( 3) O 2 0.00000 0.95528 22. RY*( 4) O 2 0.00000 1.11069 23. RY*( 5) O 2 0.00000 3.43454 24. RY*( 6) O 2 0.00000 1.77872 25. RY*( 7) O 2 0.00000 1.82595 26. RY*( 8) O 2 0.00000 1.92737 27. RY*( 9) O 2 0.00000 1.77882 28. RY*( 10) O 2 0.00001 2.62026 29. RY*( 1) H 3 0.00335 0.61283 30. RY*( 2) H 3 0.00004 2.16358 31. RY*( 3) H 3 0.00003 2.73789 32. RY*( 4) H 3 0.00003 2.54989 33. RY*( 1) H 4 0.00335 0.61283 34. RY*( 2) H 4 0.00004 2.16358 35. RY*( 3) H 4 0.00003 2.73789 36. RY*( 4) H 4 0.00003 2.54989 37. BD*( 1) C 1 - O 2 0.00000 -0.01176 38. BD*( 2) C 1 - O 2 0.00000 0.60547 39. BD*( 1) C 1 - H 3 0.05662 0.40102 40. BD*( 1) C 1 - H 4 0.05662 0.40102 ------------------------------- Total Lewis 15.86379 ( 99.1487%) Valence non-Lewis 0.11324 ( 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-149|FOpt|RB3LYP|6-31G(d,p)|C1H2O1|JC2216|24 -Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||formaldehyde optimisaiton||0,1|C,0.,0.,-0 .519457766|O,0.,0.,0.6873081912|H,0.,-0.9377734195,-1.1143752126|H,0., 0.9377734195,-1.1143752126||Version=EM64W-G09RevD.01|State=1-A1|HF=-11 4.5031993|RMSD=3.135e-009|RMSF=7.489e-005|Dipole=0.,0.,-0.8588145|Quad rupole=0.1617817,0.0836644,-0.2454461,0.,0.,0.|PG=C02V [C2(C1O1),SGV(H 2)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 15:21:50 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\1stYearLab\JCs_Form_Opt.chk" ------------------------- formaldehyde optimisaiton ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.519457766 O,0,0.,0.,0.6873081912 H,0,0.,-0.9377734195,-1.1143752126 H,0,0.,0.9377734195,-1.1143752126 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(1,3) 1.1106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1106 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.3908 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3908 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.2184 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 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 6 0 0.000000 0.000000 -0.519458 2 8 0 0.000000 0.000000 0.687308 3 1 0 0.000000 -0.937773 -1.114375 4 1 0 0.000000 0.937773 -1.114375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.206766 0.000000 3 H 1.110561 2.031128 0.000000 4 H 1.110561 2.031128 1.875547 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.529018 2 8 0 0.000000 0.000000 0.677748 3 1 0 0.000000 0.937773 -1.123936 4 1 0 0.000000 -0.937773 -1.123936 --------------------------------------------------------------------- Rotational constants (GHZ): 285.1059097 38.6184761 34.0115118 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2170394232 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 1.69D-02 NBF= 20 3 7 10 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 20 3 7 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\1stYearLab\JCs_Form_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1226490. 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=0.13D-08 -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=1201050. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.13D-15 8.33D-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= 2.13D-15 8.33D-09 XBig12= 4.73D+00 8.09D-01. 12 vectors produced by pass 2 Test12= 2.13D-15 8.33D-09 XBig12= 2.19D-02 5.22D-02. 12 vectors produced by pass 3 Test12= 2.13D-15 8.33D-09 XBig12= 3.55D-05 1.71D-03. 11 vectors produced by pass 4 Test12= 2.13D-15 8.33D-09 XBig12= 3.10D-08 5.85D-05. 6 vectors produced by pass 5 Test12= 2.13D-15 8.33D-09 XBig12= 6.76D-11 3.33D-06. 1 vectors produced by pass 6 Test12= 2.13D-15 8.33D-09 XBig12= 6.98D-14 9.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 66 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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17003 -10.28952 -1.06084 -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 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.17003 -10.28952 -1.06084 -0.63678 -0.49430 1 1 C 1S 0.00003 0.99277 -0.11681 -0.16440 0.00000 2 2S 0.00055 0.04852 0.22782 0.34693 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.43995 5 2PZ -0.00008 0.00091 0.19028 -0.21801 0.00000 6 3S -0.00254 -0.00747 0.08270 0.31020 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.15163 9 3PZ -0.00193 0.00179 -0.01619 -0.08318 0.00000 10 4XX 0.00000 -0.00988 -0.01961 -0.01214 0.00000 11 4YY 0.00002 -0.00940 -0.02374 0.00596 0.00000 12 4ZZ -0.00084 -0.00848 0.02354 -0.02011 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 -0.00304 16 2 O 1S 0.99282 -0.00021 -0.19661 0.08718 0.00000 17 2S 0.02597 0.00020 0.43401 -0.20076 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.28782 20 2PZ -0.00123 0.00004 -0.16582 -0.10265 0.00000 21 3S 0.01212 -0.00169 0.37878 -0.24584 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.15364 24 3PZ -0.00115 0.00175 -0.04990 -0.06067 0.00000 25 4XX -0.00794 0.00026 -0.00432 -0.00230 0.00000 26 4YY -0.00791 0.00011 -0.00949 0.00031 0.00000 27 4ZZ -0.00741 -0.00043 0.01168 0.01501 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 -0.02240 31 3 H 1S 0.00005 -0.00046 0.02933 0.18279 0.19583 32 2S -0.00019 0.00206 -0.00487 0.07744 0.14391 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00015 -0.00469 -0.01243 -0.00493 35 3PZ -0.00004 -0.00015 0.00512 0.00487 0.00687 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 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY -0.00001 -0.00015 0.00469 0.01243 -0.00493 40 3PZ -0.00004 -0.00015 0.00512 0.00487 -0.00687 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.44941 -0.39919 -0.26816 -0.04309 0.10133 1 1 C 1S 0.02928 0.00000 0.00000 0.00000 -0.13223 2 2S -0.08568 0.00000 0.00000 0.00000 0.22449 3 2PX 0.00000 0.35968 0.00000 0.49546 0.00000 4 2PY 0.00000 0.00000 -0.14957 0.00000 0.00000 5 2PZ -0.36150 0.00000 0.00000 0.00000 -0.24601 6 3S -0.02535 0.00000 0.00000 0.00000 1.83547 7 3PX 0.00000 0.20602 0.00000 0.57449 0.00000 8 3PY 0.00000 0.00000 0.03429 0.00000 0.00000 9 3PZ -0.07763 0.00000 0.00000 0.00000 -0.61798 10 4XX 0.00660 0.00000 0.00000 0.00000 0.00058 11 4YY 0.01871 0.00000 0.00000 0.00000 -0.02110 12 4ZZ -0.00715 0.00000 0.00000 0.00000 -0.01494 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.02862 0.00000 -0.03006 0.00000 15 4YZ 0.00000 0.00000 0.05142 0.00000 0.00000 16 2 O 1S -0.08625 0.00000 0.00000 0.00000 0.00589 17 2S 0.17170 0.00000 0.00000 0.00000 -0.01992 18 2PX 0.00000 0.50902 0.00000 -0.44169 0.00000 19 2PY 0.00000 0.00000 0.58415 0.00000 0.00000 20 2PZ 0.52235 0.00000 0.00000 0.00000 0.08186 21 3S 0.40468 0.00000 0.00000 0.00000 0.00676 22 3PX 0.00000 0.31461 0.00000 -0.46179 0.00000 23 3PY 0.00000 0.00000 0.41744 0.00000 0.00000 24 3PZ 0.25994 0.00000 0.00000 0.00000 0.08224 25 4XX -0.00098 0.00000 0.00000 0.00000 0.00438 26 4YY -0.00323 0.00000 0.00000 0.00000 -0.00796 27 4ZZ -0.03715 0.00000 0.00000 0.00000 0.00337 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.03329 0.00000 0.00104 0.00000 30 4YZ 0.00000 0.00000 -0.01856 0.00000 0.00000 31 3 H 1S 0.08123 0.00000 -0.18360 0.00000 -0.09251 32 2S 0.08328 0.00000 -0.28769 0.00000 -1.34388 33 3PX 0.00000 0.00638 0.00000 0.01836 0.00000 34 3PY -0.00367 0.00000 0.00245 0.00000 -0.00941 35 3PZ -0.00292 0.00000 -0.00155 0.00000 0.00091 36 4 H 1S 0.08123 0.00000 0.18360 0.00000 -0.09251 37 2S 0.08328 0.00000 0.28769 0.00000 -1.34388 38 3PX 0.00000 0.00638 0.00000 0.01836 0.00000 39 3PY 0.00367 0.00000 0.00245 0.00000 0.00941 40 3PZ -0.00292 0.00000 0.00155 0.00000 0.00091 11 12 13 14 15 (B2)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.18193 0.21797 0.50675 0.61961 0.62366 1 1 C 1S 0.00000 0.04880 0.00000 0.00000 -0.07909 2 2S 0.00000 -0.00818 0.00000 0.00000 -0.44865 3 2PX 0.00000 0.00000 -1.02661 0.00000 0.00000 4 2PY -0.53738 0.00000 0.00000 -0.73274 0.00000 5 2PZ 0.00000 -0.12427 0.00000 0.00000 0.61569 6 3S 0.00000 -1.58894 0.00000 0.00000 1.53542 7 3PX 0.00000 0.00000 1.16958 0.00000 0.00000 8 3PY -1.32120 0.00000 0.00000 2.28793 0.00000 9 3PZ 0.00000 -1.96595 0.00000 0.00000 -1.03456 10 4XX 0.00000 -0.01045 0.00000 0.00000 0.09403 11 4YY 0.00000 -0.02158 0.00000 0.00000 -0.16490 12 4ZZ 0.00000 0.01455 0.00000 0.00000 -0.12379 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01926 0.00000 0.00000 15 4YZ -0.00163 0.00000 0.00000 0.02807 0.00000 16 2 O 1S 0.00000 -0.11181 0.00000 0.00000 0.02840 17 2S 0.00000 0.09007 0.00000 0.00000 -0.29780 18 2PX 0.00000 0.00000 -0.03968 0.00000 0.00000 19 2PY 0.17994 0.00000 0.00000 -0.36166 0.00000 20 2PZ 0.00000 -0.19301 0.00000 0.00000 0.16120 21 3S 0.00000 2.17161 0.00000 0.00000 0.37886 22 3PX 0.00000 0.00000 -0.12241 0.00000 0.00000 23 3PY 0.37586 0.00000 0.00000 -0.20761 0.00000 24 3PZ 0.00000 -0.89039 0.00000 0.00000 0.21864 25 4XX 0.00000 -0.07389 0.00000 0.00000 -0.05846 26 4YY 0.00000 -0.07679 0.00000 0.00000 -0.09902 27 4ZZ 0.00000 -0.00327 0.00000 0.00000 0.00465 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.07300 0.00000 0.00000 30 4YZ 0.00989 0.00000 0.00000 0.02622 0.00000 31 3 H 1S 0.01672 0.01173 0.00000 -0.30662 -0.56018 32 2S 1.54638 -0.20159 0.00000 -0.96995 -0.24090 33 3PX 0.00000 0.00000 -0.00390 0.00000 0.00000 34 3PY 0.00459 -0.01125 0.00000 0.05563 -0.01132 35 3PZ -0.01045 -0.01455 0.00000 0.00540 -0.01571 36 4 H 1S -0.01672 0.01173 0.00000 0.30662 -0.56018 37 2S -1.54638 -0.20159 0.00000 0.96995 -0.24090 38 3PX 0.00000 0.00000 -0.00390 0.00000 0.00000 39 3PY 0.00459 0.01125 0.00000 0.05563 0.01132 40 3PZ 0.01045 -0.01455 0.00000 -0.00540 -0.01571 16 17 18 19 20 (A1)--V (B2)--V (A1)--V (A1)--V (B1)--V Eigenvalues -- 0.68737 0.80124 0.82921 0.87937 0.95784 1 1 C 1S -0.02934 0.00000 0.06334 -0.00320 0.00000 2 2S 0.82926 0.00000 -0.50133 -1.44676 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.06711 4 2PY 0.00000 0.65695 0.00000 0.00000 0.00000 5 2PZ 0.79531 0.00000 0.43572 0.22409 0.00000 6 3S -0.82652 0.00000 1.93274 2.78328 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.46456 8 3PY 0.00000 -1.19375 0.00000 0.00000 0.00000 9 3PZ -0.51330 0.00000 -0.35820 -0.55630 0.00000 10 4XX 0.03377 0.00000 -0.13154 -0.06695 0.00000 11 4YY 0.20262 0.00000 0.02462 0.06881 0.00000 12 4ZZ -0.12018 0.00000 0.21055 -0.17652 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02398 15 4YZ 0.00000 0.22530 0.00000 0.00000 0.00000 16 2 O 1S 0.03976 0.00000 0.00634 0.00268 0.00000 17 2S -0.03642 0.00000 -0.39724 0.40041 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.94828 19 2PY 0.00000 -0.19621 0.00000 0.00000 0.00000 20 2PZ 0.40943 0.00000 -0.61265 0.31226 0.00000 21 3S 0.07342 0.00000 0.23501 -0.86017 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 1.24356 23 3PY 0.00000 0.17658 0.00000 0.00000 0.00000 24 3PZ 0.17209 0.00000 1.14393 -0.50038 0.00000 25 4XX -0.04882 0.00000 -0.12352 0.18004 0.00000 26 4YY -0.02445 0.00000 -0.13660 0.14373 0.00000 27 4ZZ 0.21491 0.00000 -0.23890 0.12930 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02761 30 4YZ 0.00000 -0.10521 0.00000 0.00000 0.00000 31 3 H 1S 0.31830 -0.72683 0.35842 0.37485 0.00000 32 2S -0.13832 1.41774 -0.87204 -1.20094 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 -0.03172 34 3PY 0.04415 -0.03720 0.04167 0.06906 0.00000 35 3PZ 0.02631 0.06838 -0.04976 -0.00964 0.00000 36 4 H 1S 0.31830 0.72683 0.35842 0.37485 0.00000 37 2S -0.13832 -1.41774 -0.87204 -1.20094 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 -0.03172 39 3PY -0.04415 -0.03720 -0.04167 -0.06906 0.00000 40 3PZ 0.02631 -0.06838 -0.04976 -0.00964 0.00000 21 22 23 24 25 (B2)--V (A2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 1.05735 1.36817 1.37523 1.46693 1.66706 1 1 C 1S 0.00000 0.00000 -0.02891 0.00000 -0.02261 2 2S 0.00000 0.00000 -0.04111 0.00000 -0.24270 3 2PX 0.00000 0.00000 0.00000 -0.18035 0.00000 4 2PY -0.25238 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14708 0.00000 0.03269 6 3S 0.00000 0.00000 -2.70819 0.00000 0.93883 7 3PX 0.00000 0.00000 0.00000 0.23487 0.00000 8 3PY 1.59758 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -1.68593 0.00000 -0.21356 10 4XX 0.00000 0.00000 -0.03826 0.00000 -0.48361 11 4YY 0.00000 0.00000 0.21693 0.00000 0.40188 12 4ZZ 0.00000 0.00000 -0.19209 0.00000 -0.01569 13 4XY 0.00000 0.71291 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.63851 0.00000 15 4YZ 0.16677 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 -0.09432 0.00000 0.00078 17 2S 0.00000 0.00000 -1.70791 0.00000 0.17924 18 2PX 0.00000 0.00000 0.00000 -0.09929 0.00000 19 2PY 0.83932 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.31882 0.00000 -0.06440 21 3S 0.00000 0.00000 5.12985 0.00000 -0.38830 22 3PX 0.00000 0.00000 0.00000 -0.19841 0.00000 23 3PY -1.50490 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -1.80580 0.00000 0.19056 25 4XX 0.00000 0.00000 -0.39725 0.00000 -0.65107 26 4YY 0.00000 0.00000 -0.31573 0.00000 0.66106 27 4ZZ 0.00000 0.00000 -0.58300 0.00000 0.06344 28 4XY 0.00000 0.27767 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.49763 0.00000 30 4YZ -0.11284 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.16082 0.00000 0.10741 0.00000 -0.29480 32 2S -0.65255 0.00000 -0.04049 0.00000 -0.17574 33 3PX 0.00000 0.29291 0.00000 -0.17381 0.00000 34 3PY 0.02686 0.00000 -0.02995 0.00000 -0.01319 35 3PZ 0.01455 0.00000 -0.01852 0.00000 0.11779 36 4 H 1S 0.16082 0.00000 0.10741 0.00000 -0.29480 37 2S 0.65255 0.00000 -0.04049 0.00000 -0.17574 38 3PX 0.00000 -0.29291 0.00000 -0.17381 0.00000 39 3PY 0.02686 0.00000 0.02995 0.00000 0.01319 40 3PZ -0.01455 0.00000 -0.01852 0.00000 0.11779 26 27 28 29 30 (B2)--V (A2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.80070 1.81203 1.98017 2.01265 2.10151 1 1 C 1S 0.00000 0.00000 -0.01348 0.00000 0.06640 2 2S 0.00000 0.00000 0.13185 0.00000 0.09237 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.07826 0.00000 0.00000 -0.19283 0.00000 5 2PZ 0.00000 0.00000 0.09690 0.00000 -0.19943 6 3S 0.00000 0.00000 0.14090 0.00000 -0.79318 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.76561 0.00000 0.00000 0.55805 0.00000 9 3PZ 0.00000 0.00000 0.82185 0.00000 -0.52621 10 4XX 0.00000 0.00000 0.15929 0.00000 0.94071 11 4YY 0.00000 0.00000 -0.55021 0.00000 -0.00060 12 4ZZ 0.00000 0.00000 0.47159 0.00000 -0.59000 13 4XY 0.00000 -0.12064 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.45425 0.00000 0.00000 -0.24931 0.00000 16 2 O 1S 0.00000 0.00000 0.02205 0.00000 -0.00835 17 2S 0.00000 0.00000 -0.08919 0.00000 0.12194 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.26992 0.00000 0.00000 0.00858 0.00000 20 2PZ 0.00000 0.00000 0.35140 0.00000 -0.42607 21 3S 0.00000 0.00000 -0.71660 0.00000 0.63487 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.44939 0.00000 0.00000 -0.05510 0.00000 24 3PZ 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0.00917 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00456 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.01064 24 3PZ -0.00492 0.00164 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00004 -0.00009 0.00000 0.00000 0.00000 27 4ZZ -0.00038 0.00025 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 0.00075 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 31 3 H 1S 0.00133 -0.00146 0.00000 0.00000 0.00517 32 2S 0.00170 -0.00168 0.00000 0.00000 0.00196 33 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 34 3PY 0.00001 -0.00008 0.00000 0.00000 0.00008 35 3PZ -0.00009 0.00000 0.00000 0.00000 0.00001 36 4 H 1S 0.00133 -0.00146 0.00000 0.00000 0.00517 37 2S 0.00170 -0.00168 0.00000 0.00000 0.00196 38 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 39 3PY 0.00001 -0.00008 0.00000 0.00000 0.00008 40 3PZ -0.00009 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2 O 1S 2.07879 17 2S -0.04293 0.51764 18 2PX 0.00000 0.00000 0.51820 19 2PY 0.00000 0.00000 0.00000 0.84813 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.62176 21 3S -0.03974 0.43305 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.16063 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.28894 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.15074 25 4XX -0.00048 -0.00195 0.00000 0.00000 0.00000 26 4YY -0.00038 -0.00540 0.00000 0.00000 0.00000 27 4ZZ -0.00034 -0.00494 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 0.00000 -0.00005 0.00000 -0.00025 -0.00018 32 2S 0.00001 -0.00053 0.00000 -0.00731 -0.00403 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 4 H 1S 0.00000 -0.00005 0.00000 -0.00025 -0.00018 37 2S 0.00001 -0.00053 0.00000 -0.00731 -0.00403 38 3PX 0.00000 0.00000 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 0.00002 21 22 23 24 25 21 3S 0.73564 22 3PX 0.00000 0.19795 23 3PY 0.00000 0.00000 0.39572 24 3PZ 0.00000 0.00000 0.00000 0.14749 25 4XX -0.00218 0.00000 0.00000 0.00000 0.00018 26 4YY -0.00709 0.00000 0.00000 0.00000 0.00007 27 4ZZ -0.02011 0.00000 0.00000 0.00000 0.00001 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 -0.00009 0.00000 -0.00565 -0.00200 0.00000 32 2S 0.00551 0.00000 -0.02903 -0.00979 -0.00004 33 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 34 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 3PZ -0.00004 0.00000 0.00005 0.00024 0.00000 36 4 H 1S -0.00009 0.00000 -0.00565 -0.00200 0.00000 37 2S 0.00551 0.00000 -0.02903 -0.00979 -0.00004 38 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 39 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 40 3PZ -0.00004 0.00000 0.00005 0.00024 0.00000 26 27 28 29 30 26 4YY 0.00033 27 4ZZ 0.00005 0.00359 28 4XY 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00222 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00169 31 3 H 1S -0.00001 0.00000 0.00000 0.00000 0.00003 32 2S -0.00004 -0.00056 0.00000 0.00000 -0.00021 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 36 4 H 1S -0.00001 0.00000 0.00000 0.00000 0.00003 37 2S -0.00004 -0.00056 0.00000 0.00000 -0.00021 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.22586 32 2S 0.13400 0.23288 33 3PX 0.00000 0.00000 0.00008 34 3PY 0.00000 0.00000 0.00000 0.00044 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 36 4 H 1S -0.00076 -0.01526 0.00000 0.00003 0.00000 37 2S -0.01526 -0.06574 0.00000 -0.00003 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00003 -0.00003 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 0.00008 39 3PY 0.00000 0.00000 0.00000 0.00044 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.73933 3 2PX 0.44869 4 2PY 0.75294 5 2PZ 0.74655 6 3S 0.49810 7 3PX 0.27621 8 3PY 0.24546 9 3PZ 0.09897 10 4XX -0.02728 11 4YY -0.01106 12 4ZZ 0.01031 13 4XY 0.00000 14 4XZ 0.01208 15 4YZ 0.04156 16 2 O 1S 1.99275 17 2S 0.92129 18 2PX 0.75051 19 2PY 1.15960 20 2PZ 0.94452 21 3S 0.99493 22 3PX 0.49837 23 3PY 0.66991 24 3PZ 0.40478 25 4XX -0.00518 26 4YY -0.01331 27 4ZZ 0.00273 28 4XY 0.00000 29 4XZ 0.01153 30 4YZ 0.00711 31 3 H 1S 0.53840 32 2S 0.36871 33 3PX 0.00130 34 3PY 0.00667 35 3PZ 0.00328 36 4 H 1S 0.53840 37 2S 0.36871 38 3PX 0.00130 39 3PY 0.00667 40 3PZ 0.00328 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.578402 0.561930 0.341703 0.341703 2 O 0.561930 7.885201 -0.053798 -0.053798 3 H 0.341703 -0.053798 0.727471 -0.097013 4 H 0.341703 -0.053798 -0.097013 0.727471 Mulliken charges: 1 1 C 0.176262 2 O -0.339536 3 H 0.081637 4 H 0.081637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339536 2 O -0.339536 APT charges: 1 1 C 0.676665 2 O -0.532518 3 H -0.072073 4 H -0.072073 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.532518 2 O -0.532518 Electronic spatial extent (au): = 60.3203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1829 Tot= 2.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3937 YY= -11.4988 ZZ= -11.9414 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2176 YY= 0.1125 ZZ= -0.3301 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2792 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9208 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0502 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1639 YYYY= -18.0696 ZZZZ= -44.5745 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7611 XXZZ= -8.9289 YYZZ= -10.1683 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.121703942318D+01 E-N=-3.308427024986D+02 KE= 1.134840004143D+02 Symmetry A1 KE= 1.031412362980D+02 Symmetry A2 KE= 3.007686952481D-35 Symmetry B1 KE= 3.634077158366D+00 Symmetry B2 KE= 6.708686957944D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.170031 29.030819 2 (A1)--O -10.289523 15.882561 3 (A1)--O -1.060845 2.716224 4 (A1)--O -0.636782 1.596145 5 (B2)--O -0.494303 1.240383 6 (A1)--O -0.449406 2.344869 7 (B1)--O -0.399192 1.817039 8 (B2)--O -0.268158 2.113960 9 (B1)--V -0.043091 1.865109 10 (A1)--V 0.101330 1.047990 11 (B2)--V 0.181926 1.206698 12 (A1)--V 0.217968 1.302048 13 (B1)--V 0.506750 2.000644 14 (B2)--V 0.619612 1.877603 15 (A1)--V 0.623665 1.997178 16 (A1)--V 0.687371 3.029908 17 (B2)--V 0.801239 2.449658 18 (A1)--V 0.829210 2.753993 19 (A1)--V 0.879374 2.276868 20 (B1)--V 0.957839 3.503755 21 (B2)--V 1.057349 3.108109 22 (A2)--V 1.368168 2.427144 23 (A1)--V 1.375232 2.578330 24 (B1)--V 1.466928 2.668371 25 (A1)--V 1.667065 2.753472 26 (B2)--V 1.800697 3.173754 27 (A2)--V 1.812031 2.810398 28 (A1)--V 1.980170 3.308645 29 (B2)--V 2.012647 2.918331 30 (A1)--V 2.101507 3.661111 31 (B1)--V 2.239137 3.199133 32 (A2)--V 2.520948 3.525059 33 (B1)--V 2.617510 3.805695 34 (B2)--V 2.703126 3.952331 35 (A1)--V 2.811193 4.342147 36 (A1)--V 2.922538 4.981407 37 (A1)--V 3.247975 5.171951 38 (B2)--V 3.485745 5.096697 39 (A1)--V 3.716832 10.115043 40 (A1)--V 4.246573 9.638403 Total kinetic energy from orbitals= 1.134840004143D+02 Exact polarizability: 6.976 0.000 14.276 0.000 0.000 18.520 Approx polarizability: 9.361 0.000 17.066 0.000 0.000 31.314 ******************************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: formaldehyde optimisaiton 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 C 1 S Cor( 1S) 1.99972 -10.18138 2 C 1 S Val( 2S) 1.05300 -0.28388 3 C 1 S Ryd( 3S) 0.00679 1.01651 4 C 1 S Ryd( 4S) 0.00005 3.76810 5 C 1 px Val( 2p) 0.70745 -0.14680 6 C 1 px Ryd( 3p) 0.00132 0.49812 7 C 1 py Val( 2p) 1.14775 -0.07595 8 C 1 py Ryd( 3p) 0.00021 0.66072 9 C 1 pz Val( 2p) 0.84499 -0.01581 10 C 1 pz Ryd( 3p) 0.01190 0.53199 11 C 1 dxy Ryd( 3d) 0.00000 1.82172 12 C 1 dxz Ryd( 3d) 0.00109 2.24876 13 C 1 dyz Ryd( 3d) 0.00310 2.81765 14 C 1 dx2y2 Ryd( 3d) 0.00042 2.25082 15 C 1 dz2 Ryd( 3d) 0.00096 2.47562 16 O 2 S Cor( 1S) 1.99983 -18.91827 17 O 2 S Val( 2S) 1.71668 -0.91947 18 O 2 S Ryd( 3S) 0.00191 1.46585 19 O 2 S Ryd( 4S) 0.00000 3.46515 20 O 2 px Val( 2p) 1.28542 -0.26097 21 O 2 px Ryd( 3p) 0.00013 0.95618 22 O 2 py Val( 2p) 1.88142 -0.27888 23 O 2 py Ryd( 3p) 0.00418 1.07517 24 O 2 pz Val( 2p) 1.58831 -0.32194 25 O 2 pz Ryd( 3p) 0.00043 1.11571 26 O 2 dxy Ryd( 3d) 0.00000 1.77872 27 O 2 dxz Ryd( 3d) 0.00452 1.82414 28 O 2 dyz Ryd( 3d) 0.00425 1.94927 29 O 2 dx2y2 Ryd( 3d) 0.00004 1.78412 30 O 2 dz2 Ryd( 3d) 0.00729 2.49250 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) 0.00004 2.16358 34 H 3 py Ryd( 2p) 0.00049 2.74486 35 H 3 pz Ryd( 2p) 0.00014 2.55648 36 H 4 S Val( 1S) 0.85957 0.00231 37 H 4 S Ryd( 2S) 0.00319 0.61021 38 H 4 px Ryd( 2p) 0.00004 2.16358 39 H 4 py Ryd( 2p) 0.00049 2.74486 40 H 4 pz Ryd( 2p) 0.00014 2.55648 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.22125 1.99972 3.75320 0.02584 5.77875 O 2 -0.49439 1.99983 6.47183 0.02274 8.49439 H 3 0.13657 0.00000 0.85957 0.00386 0.86343 H 4 0.13657 0.00000 0.85957 0.00386 0.86343 ======================================================================= * 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 ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 2.70)3S( 0.01)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.72)2p( 4.76)3d( 0.02) 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 0.11324 ( 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) C 1 - O 2 ( 35.49%) 0.5958* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 0.0000 ( 64.51%) 0.8032* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 0.0000 0.0000 0.0000 2. (1.99987) BD ( 2) C 1 - O 2 ( 33.67%) 0.5803* C 1 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 0.0000 0.0000 0.8178 0.0904 0.0000 0.0000 0.0000 0.0048 0.0362 ( 66.33%) 0.8144* O 2 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 0.0000 0.0000 -0.7659 0.0138 0.0000 0.0000 0.0000 0.0035 0.0677 3. (1.99535) BD ( 1) C 1 - H 3 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.0000 0.0000 0.7067 -0.0096 -0.3993 0.0015 0.0000 0.0000 -0.0215 -0.0128 -0.0042 ( 41.44%) 0.6437* H 3 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0000 -0.0210 0.0118 4. (1.99535) BD ( 1) C 1 - H 4 ( 58.56%) 0.7653* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5831 0.0195 0.0011 0.0000 0.0000 -0.7067 0.0096 -0.3993 0.0015 0.0000 0.0000 0.0215 -0.0128 -0.0042 ( 41.44%) 0.6437* H 4 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0123 0.0000 0.0210 0.0118 5. (1.99972) CR ( 1) C 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98778) LP ( 1) O 2 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 0.0000 0.0000 0.6384 0.0011 0.0000 0.0000 0.0000 0.0026 -0.0234 8. (1.88599) LP ( 2) O 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 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 9. (0.00907) RY*( 1) C 1 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 0.0000 0.0000 0.0997 -0.8388 0.0000 0.0000 0.0000 -0.0031 0.0453 10. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 0.0008 0.0000 0.0000 0.0000 0.0000 0.9995 0.0000 0.0000 11. (0.00001) RY*( 3) C 1 s( 71.41%)p 0.40( 28.59%)d 0.00( 0.00%) 12. (0.00002) RY*( 4) C 1 s( 5.41%)p 0.06( 0.35%)d17.43( 94.24%) 13. (0.00000) RY*( 5) C 1 s( 94.49%)p 0.00( 0.09%)d 0.06( 5.42%) 14. (0.00000) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 16. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 9) C 1 s( 0.02%)p 1.27( 0.02%)d99.99( 99.96%) 18. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00385) RY*( 1) O 2 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 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 20. (0.00037) RY*( 2) O 2 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 0.0000 0.0000 -0.0595 -0.6900 0.0000 0.0000 0.0000 -0.1112 -0.5484 21. (0.00000) RY*( 3) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00000) RY*( 4) O 2 s( 69.80%)p 0.43( 30.20%)d 0.00( 0.00%) 23. (0.00000) RY*( 5) O 2 s( 99.87%)p 0.00( 0.08%)d 0.00( 0.05%) 24. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 26. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 27. (0.00000) RY*( 9) O 2 s( 0.53%)p 2.32( 1.23%)d99.99( 98.24%) 28. (0.00001) RY*(10) O 2 s( 9.04%)p 2.33( 21.08%)d 7.73( 69.88%) 29. (0.00335) RY*( 1) H 3 s( 98.99%)p 0.01( 1.01%) -0.0107 0.9949 0.0000 0.0938 0.0364 30. (0.00004) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00003) RY*( 3) H 3 s( 0.93%)p99.99( 99.07%) 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 0.0000 -0.0938 0.0364 34. (0.00004) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 35. (0.00003) RY*( 3) H 4 s( 0.93%)p99.99( 99.07%) 36. (0.00003) RY*( 4) H 4 s( 0.15%)p99.99( 99.85%) 37. (0.00000) BD*( 1) C 1 - O 2 ( 64.51%) 0.8032* C 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) ( 35.49%) -0.5958* O 2 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 38. (0.00000) BD*( 2) C 1 - O 2 ( 66.33%) 0.8144* C 1 s( 32.16%)p 2.10( 67.70%)d 0.00( 0.13%) ( 33.67%) -0.5803* O 2 s( 40.86%)p 1.44( 58.68%)d 0.01( 0.46%) 39. (0.05662) BD*( 1) C 1 - H 3 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.0000 0.0000 -0.7067 0.0096 0.3993 -0.0015 0.0000 0.0000 0.0215 0.0128 0.0042 ( 58.56%) -0.7653* H 3 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0000 0.0210 -0.0118 40. (0.05662) BD*( 1) C 1 - H 4 ( 41.44%) 0.6437* C 1 s( 34.03%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5831 -0.0195 -0.0011 0.0000 0.0000 0.7067 -0.0096 0.3993 -0.0015 0.0000 0.0000 -0.0215 0.0128 0.0042 ( 58.56%) -0.7653* H 4 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0123 0.0000 -0.0210 -0.0118 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - H 3 122.4 90.0 119.7 90.0 2.7 -- -- -- 4. BD ( 1) C 1 - H 4 122.4 270.0 119.7 270.0 2.7 -- -- -- 7. LP ( 1) O 2 -- -- 0.0 0.0 -- -- -- -- 8. LP ( 2) O 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 2) C 1 - O 2 / 9. RY*( 1) C 1 1.00 1.73 0.037 3. BD ( 1) C 1 - H 3 / 19. RY*( 1) O 2 1.79 1.66 0.049 4. BD ( 1) C 1 - H 4 / 19. RY*( 1) O 2 1.79 1.66 0.049 5. CR ( 1) C 1 / 20. RY*( 2) O 2 0.69 11.55 0.080 6. CR ( 1) O 2 / 9. RY*( 1) C 1 4.51 19.56 0.266 7. LP ( 1) O 2 / 9. RY*( 1) C 1 9.81 1.36 0.103 7. LP ( 1) O 2 / 39. BD*( 1) C 1 - H 3 0.82 1.12 0.027 7. LP ( 1) O 2 / 40. BD*( 1) C 1 - H 4 0.82 1.12 0.027 8. LP ( 2) O 2 / 10. RY*( 2) C 1 2.01 3.09 0.072 8. LP ( 2) O 2 / 26. RY*( 8) O 2 0.70 2.21 0.036 8. LP ( 2) O 2 / 39. BD*( 1) C 1 - H 3 20.64 0.68 0.107 8. LP ( 2) O 2 / 40. BD*( 1) C 1 - 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) C 1 - O 2 1.99992 -0.39909 2. BD ( 2) C 1 - O 2 1.99987 -1.08671 9(g) 3. BD ( 1) C 1 - H 3 1.99535 -0.56520 19(v) 4. BD ( 1) C 1 - H 4 1.99535 -0.56520 19(v) 5. CR ( 1) C 1 1.99972 -10.18130 20(v) 6. CR ( 1) O 2 1.99983 -18.91921 9(v) 7. LP ( 1) O 2 1.98778 -0.71581 9(v),39(v),40(v) 8. LP ( 2) O 2 1.88599 -0.28110 39(v),40(v),10(v),26(g) 9. RY*( 1) C 1 0.00907 0.64243 10. RY*( 2) C 1 0.00273 2.81167 11. RY*( 3) C 1 0.00001 0.95040 12. RY*( 4) C 1 0.00002 2.62093 13. RY*( 5) C 1 0.00000 3.52973 14. RY*( 6) C 1 0.00000 1.82172 15. RY*( 7) C 1 0.00000 2.24378 16. RY*( 8) C 1 0.00000 0.50526 17. RY*( 9) C 1 0.00000 2.24728 18. RY*( 10) C 1 0.00000 0.66122 19. RY*( 1) O 2 0.00385 1.09929 20. RY*( 2) O 2 0.00037 1.37246 21. RY*( 3) O 2 0.00000 0.95528 22. RY*( 4) O 2 0.00000 1.11069 23. RY*( 5) O 2 0.00000 3.43454 24. RY*( 6) O 2 0.00000 1.77872 25. RY*( 7) O 2 0.00000 1.82595 26. RY*( 8) O 2 0.00000 1.92737 27. RY*( 9) O 2 0.00000 1.77882 28. RY*( 10) O 2 0.00001 2.62026 29. RY*( 1) H 3 0.00335 0.61283 30. RY*( 2) H 3 0.00004 2.16358 31. RY*( 3) H 3 0.00003 2.73789 32. RY*( 4) H 3 0.00003 2.54989 33. RY*( 1) H 4 0.00335 0.61283 34. RY*( 2) H 4 0.00004 2.16358 35. RY*( 3) H 4 0.00003 2.73789 36. RY*( 4) H 4 0.00003 2.54989 37. BD*( 1) C 1 - O 2 0.00000 -0.01176 38. BD*( 2) C 1 - O 2 0.00000 0.60547 39. BD*( 1) C 1 - H 3 0.05662 0.40102 40. BD*( 1) C 1 - H 4 0.05662 0.40102 ------------------------------- Total Lewis 15.86379 ( 99.1487%) Valence non-Lewis 0.11324 ( 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 --- 0.0014 0.0015 0.0015 17.6598 20.3383 32.7441 Low frequencies --- 1200.6502 1274.5379 1554.6378 Diagonal vibrational polarizability: 0.0292921 0.7011143 1.0143260 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 B1 B2 A1 Frequencies -- 1200.6502 1274.5379 1554.6378 Red. masses -- 1.3703 1.3434 1.1219 Frc consts -- 1.1639 1.2858 1.5976 IR Inten -- 1.5691 12.6617 6.9151 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.00 0.15 0.00 0.00 0.00 -0.01 2 8 -0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.09 3 1 -0.70 0.00 0.00 0.00 -0.25 -0.65 0.00 -0.35 -0.61 4 1 -0.70 0.00 0.00 0.00 -0.25 0.65 0.00 0.35 -0.61 4 5 6 A1 A1 B2 Frequencies -- 1845.7283 2897.2875 2954.0326 Red. masses -- 6.7135 1.0452 1.1210 Frc consts -- 13.4752 5.1694 5.7633 IR Inten -- 96.5325 54.5165 159.3286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.56 0.00 0.00 0.06 0.00 0.10 0.00 2 8 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.46 -0.24 0.00 0.61 -0.36 0.00 -0.60 0.37 4 1 0.00 0.46 -0.24 0.00 -0.61 -0.36 0.00 -0.60 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 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 -- 6.33007 46.73258 53.06266 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 13.68291 1.85339 1.63229 Rotational constants (GHZ): 285.10591 38.61848 34.01151 Zero-point vibrational energy 70142.3 (Joules/Mol) 16.76441 (Kcal/Mol) Vibrational temperatures: 1727.47 1833.77 2236.77 2655.59 4168.55 (Kelvin) 4250.19 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= 0.005706 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= -114.497493 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.563 6.411 52.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 16.025 Vibrational 16.786 0.449 0.084 Q Log10(Q) Ln(Q) Total Bot 0.237280D-02 -2.624739 -6.043685 Total V=0 0.460938D+10 9.663643 22.251360 Vib (Bot) 0.517809D-12 -12.285831 -28.289171 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 0.709129D+03 2.850725 6.564037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000125554 2 8 0.000000000 0.000000000 -0.000200873 3 1 0.000000000 0.000064663 0.000037659 4 1 0.000000000 -0.000064663 0.000037659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200873 RMS 0.000074896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200873 RMS 0.000085821 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 0.89911 R2 0.03801 0.30386 R3 0.03801 0.00606 0.30386 A1 0.01791 0.00173 -0.01017 0.11786 A2 0.01791 -0.01017 0.00173 -0.07366 0.11786 A3 -0.03583 0.00844 0.00844 -0.04420 -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 --- 0.90630 Angle between quadratic step and forces= 29.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28046 -0.00020 0.00000 -0.00021 -0.00021 2.28025 R2 2.09866 -0.00007 0.00000 -0.00021 -0.00021 2.09844 R3 2.09866 -0.00007 0.00000 -0.00021 -0.00021 2.09844 A1 2.13612 0.00000 0.00000 0.00003 0.00003 2.13615 A2 2.13612 0.00000 0.00000 0.00003 0.00003 2.13615 A3 2.01094 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 0.000201 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.710459D-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(1,3) 1.1106 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1106 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 122.3908 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3908 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2184 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RB3LYP|6-31G(d,p)|C1H2O1|JC2216|24 -Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||formaldehyde optimisaiton||0,1|C,0.,0.,-0.519457766|O,0 .,0.,0.6873081912|H,0.,-0.9377734195,-1.1143752126|H,0.,0.9377734195,- 1.1143752126||Version=EM64W-G09RevD.01|State=1-A1|HF=-114.5031993|RMSD =1.287e-009|RMSF=7.490e-005|ZeroPoint=0.0267158|Thermal=0.0295825|Dipo le=0.,0.,-0.8588143|DipoleDeriv=0.1796394,0.,0.,0.,0.8610538,0.,0.,0., 0.9893003,-0.3115597,0.,0.,0.,-0.4248482,0.,0.,0.,-0.8611452,0.0659602 ,0.,0.,0.,-0.2181028,-0.1143829,0.,-0.1073126,-0.0640776,0.0659602,0., 0.,0.,-0.2181028,0.1143829,0.,0.1073126,-0.0640776|Polar=6.9755776,0., 14.2757645,0.,0.,18.5203389|PG=C02V [C2(C1O1),SGV(H2)]|NImag=0||0.1744 6472,0.,0.58126382,0.,0.,1.01607034,-0.05764101,0.,0.,0.01909146,0.,-0 .10779754,0.,0.,0.07374178,0.,0.,-0.81514086,0.,0.,0.89911382,-0.05841 185,0.,0.,0.01927478,0.,0.,0.01958898,0.,-0.23673314,-0.07579132,0.,0. 01702788,-0.01838240,0.,0.23876584,0.,-0.08085177,-0.10046474,0.,-0.03 658609,-0.04198648,0.,0.10580579,0.13203586,-0.05841185,0.,0.,0.019274 78,0.,0.,0.01954809,0.,0.,0.01958898,0.,-0.23673314,0.07579132,0.,0.01 702788,0.01838240,0.,-0.01906058,0.01163207,0.,0.23876584,0.,0.0808517 7,-0.10046474,0.,0.03658609,-0.04198648,0.,-0.01163207,0.01041535,0.,- 0.10580579,0.13203586||0.,0.,-0.00012555,0.,0.,0.00020087,0.,-0.000064 66,-0.00003766,0.,0.00006466,-0.00003766|||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 24 15:21:58 2017.