Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5632. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Feb-2016 ****************************************** %chk=H:\1styearlab\ytl115_ch3oh_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.67496 0.01912 0. H 1.13331 -0.94774 0. H 0.97796 0.55748 0.87365 H 0.97796 0.55748 -0.87365 O -0.74748 -0.12769 0. H -1.15915 0.73957 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.43 estimate D2E/DX2 ! ! R5 R(5,6) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4714 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4714 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4709 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4713 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,5,6) 59.9998 estimate D2E/DX2 ! ! D3 D(4,1,5,6) -59.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674962 0.019120 0.000000 2 1 0 1.133309 -0.947740 0.000000 3 1 0 0.977962 0.557476 0.873650 4 1 0 0.977962 0.557476 -0.873650 5 8 0 -0.747482 -0.127687 0.000000 6 1 0 -1.159146 0.739570 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747304 0.000000 4 H 1.070000 1.747304 1.747299 0.000000 5 O 1.430000 2.051796 2.051796 2.051796 0.000000 6 H 1.970533 2.846465 2.315956 2.315956 0.960000 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050275 0.673359 0.000000 2 1 0 1.059080 1.030025 0.000000 3 1 0 -0.454131 1.030026 0.873650 4 1 0 -0.454131 1.030026 -0.873650 5 8 0 0.050275 -0.756641 0.000000 6 1 0 -0.854661 -1.077096 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.1395276 24.7235217 23.8511609 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4269938313 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.26D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.721364332 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13323 -10.21741 -1.00348 -0.68461 -0.49746 Alpha occ. eigenvalues -- -0.43915 -0.42485 -0.32471 -0.26080 Alpha virt. eigenvalues -- 0.07798 0.13723 0.17800 0.18061 0.20050 Alpha virt. eigenvalues -- 0.53040 0.55483 0.56057 0.77258 0.84988 Alpha virt. eigenvalues -- 0.85234 0.90348 0.94616 0.95971 1.01879 Alpha virt. eigenvalues -- 1.07945 1.35705 1.39678 1.54380 1.60333 Alpha virt. eigenvalues -- 1.80698 1.97024 1.98224 2.04133 2.07383 Alpha virt. eigenvalues -- 2.08412 2.33795 2.40451 2.53743 2.58752 Alpha virt. eigenvalues -- 2.69593 2.74127 2.80258 2.90207 2.98878 Alpha virt. eigenvalues -- 3.24337 3.38616 3.46069 3.54425 3.83666 Alpha virt. eigenvalues -- 4.41356 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13323 -10.21741 -1.00348 -0.68461 -0.49746 1 1 C 1S 0.00001 0.99288 -0.07451 -0.18213 0.02296 2 2S 0.00021 0.04924 0.14082 0.36746 -0.04378 3 2PX 0.00006 -0.00004 -0.00711 0.01485 0.19937 4 2PY -0.00034 -0.00049 -0.10015 0.06482 -0.24442 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00162 -0.01419 0.04858 0.31204 -0.04524 7 3PX -0.00043 0.00007 -0.00785 -0.00224 0.08926 8 3PY 0.00079 -0.00030 0.00332 0.02901 -0.08650 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00006 -0.00906 -0.01051 -0.00638 -0.00399 11 4YY 0.00033 -0.00903 0.01783 -0.01474 0.02414 12 4ZZ 0.00010 -0.00910 -0.01132 -0.00767 -0.01465 13 4XY -0.00002 0.00004 0.00276 -0.00235 -0.00647 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00012 -0.00020 0.02757 0.14807 0.03097 17 2S 0.00024 0.00271 0.00894 0.05050 0.01704 18 3PX 0.00003 0.00008 -0.00394 -0.01245 0.00129 19 3PY 0.00005 0.00004 -0.00285 -0.00301 -0.00443 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.00017 0.02933 0.13947 -0.11837 22 2S -0.00004 0.00278 0.00342 0.04343 -0.07587 23 3PX 0.00000 -0.00003 0.00227 0.00613 0.00022 24 3PY 0.00005 0.00004 -0.00251 -0.00315 -0.00114 25 3PZ 0.00006 0.00005 -0.00362 -0.01033 0.00567 26 4 H 1S 0.00000 -0.00017 0.02933 0.13947 -0.11837 27 2S -0.00004 0.00278 0.00342 0.04343 -0.07587 28 3PX 0.00000 -0.00003 0.00227 0.00613 0.00022 29 3PY 0.00005 0.00004 -0.00251 -0.00315 -0.00114 30 3PZ -0.00006 -0.00005 0.00362 0.01033 -0.00567 31 5 O 1S 0.99282 -0.00011 -0.20324 0.06132 -0.04071 32 2S 0.02609 -0.00019 0.44780 -0.14041 0.09438 33 2PX -0.00100 0.00000 -0.08894 0.10462 0.34211 34 2PY 0.00049 -0.00011 0.06633 0.16589 0.25572 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01107 0.00199 0.42747 -0.16902 0.15384 37 3PX -0.00003 0.00026 -0.02937 0.04127 0.17319 38 3PY 0.00020 0.00019 0.04230 0.07544 0.11349 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00770 -0.00020 -0.00077 -0.00758 -0.02068 41 4YY -0.00798 -0.00076 0.00875 0.01702 0.01156 42 4ZZ -0.00787 -0.00004 -0.01011 0.00059 0.00125 43 4XY 0.00008 -0.00001 -0.00114 -0.00431 0.00344 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00020 0.00009 0.14498 -0.12336 -0.21334 47 2S -0.00125 0.00042 0.01716 -0.04421 -0.13834 48 3PX -0.00025 0.00008 0.02105 -0.01304 -0.01200 49 3PY -0.00015 0.00019 0.00963 -0.00146 -0.00120 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.43915 -0.42485 -0.32471 -0.26080 0.07798 1 1 C 1S 0.00000 0.00131 0.01359 0.00000 0.02959 2 2S 0.00000 -0.00187 -0.03365 0.00000 -0.02512 3 2PX 0.00000 0.35086 -0.23007 0.00000 0.05204 4 2PY 0.00000 0.23606 0.15970 0.00000 -0.21483 5 2PZ 0.42861 0.00000 0.00000 -0.17477 0.00000 6 3S 0.00000 -0.01339 -0.03450 0.00000 -0.64818 7 3PX 0.00000 0.16280 -0.05260 0.00000 0.09292 8 3PY 0.00000 0.09687 0.05866 0.00000 -0.58136 9 3PZ 0.16711 0.00000 0.00000 -0.02347 0.00000 10 4XX 0.00000 0.02046 -0.00614 0.00000 0.01657 11 4YY 0.00000 -0.01799 -0.00792 0.00000 -0.00846 12 4ZZ 0.00000 -0.00320 0.01489 0.00000 0.01214 13 4XY 0.00000 0.00741 -0.02427 0.00000 -0.00615 14 4XZ -0.01757 0.00000 0.00000 0.01059 0.00000 15 4YZ 0.00415 0.00000 0.00000 -0.03143 0.00000 16 2 H 1S 0.00000 0.25402 -0.15184 0.00000 0.00083 17 2S 0.00000 0.19559 -0.16657 0.00000 0.26071 18 3PX 0.00000 -0.00670 0.00226 0.00000 0.00467 19 3PY 0.00000 -0.00095 0.00348 0.00000 -0.00844 20 3PZ 0.00821 0.00000 0.00000 -0.00488 0.00000 21 3 H 1S 0.20992 -0.05224 0.10910 -0.14054 0.01323 22 2S 0.17502 -0.03661 0.13359 -0.18103 0.49735 23 3PX 0.00537 0.00485 -0.00299 -0.00308 -0.00362 24 3PY -0.00459 0.00446 0.00171 -0.00092 -0.00606 25 3PZ -0.00202 0.00244 -0.00518 0.00097 0.00312 26 4 H 1S -0.20992 -0.05224 0.10910 0.14054 0.01323 27 2S -0.17502 -0.03661 0.13359 0.18103 0.49735 28 3PX -0.00537 0.00485 -0.00299 0.00308 -0.00362 29 3PY 0.00459 0.00446 0.00171 0.00092 -0.00606 30 3PZ -0.00202 -0.00244 0.00518 0.00097 -0.00312 31 5 O 1S 0.00000 -0.02434 -0.06721 0.00000 0.09247 32 2S 0.00000 0.04443 0.12908 0.00000 -0.11725 33 2PX 0.00000 0.05625 0.41157 0.00000 0.24015 34 2PY 0.00000 -0.32551 -0.27489 0.00000 -0.02598 35 2PZ 0.23661 0.00000 0.00000 0.60340 0.00000 36 3S 0.00000 0.10860 0.33329 0.00000 -1.13039 37 3PX 0.00000 0.04112 0.27609 0.00000 0.42944 38 3PY 0.00000 -0.18201 -0.19291 0.00000 -0.04914 39 3PZ 0.14916 0.00000 0.00000 0.46617 0.00000 40 4XX 0.00000 0.00061 -0.02974 0.00000 0.02826 41 4YY 0.00000 -0.01224 -0.01132 0.00000 0.03649 42 4ZZ 0.00000 -0.00106 -0.00037 0.00000 0.04823 43 4XY 0.00000 0.02142 0.01192 0.00000 0.00688 44 4XZ -0.00919 0.00000 0.00000 -0.01996 0.00000 45 4YZ 0.01468 0.00000 0.00000 0.00996 0.00000 46 6 H 1S 0.00000 0.06301 -0.14490 0.00000 0.10846 47 2S 0.00000 0.05598 -0.11413 0.00000 1.20083 48 3PX 0.00000 0.00702 0.00238 0.00000 -0.00641 49 3PY 0.00000 -0.00965 -0.01169 0.00000 -0.00114 50 3PZ 0.00785 0.00000 0.00000 0.02027 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.13723 0.17800 0.18061 0.20050 0.53040 1 1 C 1S -0.15536 -0.02280 0.00000 0.05326 -0.03207 2 2S 0.21015 0.01815 0.00000 -0.08368 0.35618 3 2PX 0.03095 -0.40758 0.00000 -0.08514 0.05321 4 2PY 0.05362 -0.08668 0.00000 0.30875 -0.95808 5 2PZ 0.00000 0.00000 -0.44041 0.00000 0.00000 6 3S 2.53039 0.31719 0.00000 -0.57272 -0.42535 7 3PX 0.09393 -1.33334 0.00000 -0.41699 -0.11704 8 3PY 0.14449 -0.39663 0.00000 1.23107 1.48371 9 3PZ 0.00000 0.00000 -1.37068 0.00000 0.00000 10 4XX -0.00881 0.02015 0.00000 -0.01062 0.03236 11 4YY -0.01710 -0.01174 0.00000 0.02916 -0.05065 12 4ZZ -0.01053 -0.01057 0.00000 -0.02600 0.01608 13 4XY -0.00343 0.00670 0.00000 -0.00445 0.00257 14 4XZ 0.00000 0.00000 -0.01619 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00214 0.00000 0.00000 16 2 H 1S -0.02806 0.10273 0.00000 -0.01823 -0.04606 17 2S -1.25437 1.77080 0.00000 0.35410 -0.06304 18 3PX -0.00378 0.00501 0.00000 -0.00479 0.01056 19 3PY -0.00368 -0.00100 0.00000 0.01145 -0.01020 20 3PZ 0.00000 0.00000 -0.01360 0.00000 0.00000 21 3 H 1S -0.01132 -0.03296 0.06698 -0.06912 -0.11592 22 2S -1.06263 -0.89179 1.60135 -0.40717 -0.10463 23 3PX 0.00162 -0.00870 -0.00779 -0.00178 -0.00995 24 3PY -0.00245 -0.00470 0.00153 0.01238 -0.01256 25 3PZ -0.00357 -0.00556 -0.00073 -0.00707 0.00990 26 4 H 1S -0.01132 -0.03296 -0.06698 -0.06912 -0.11592 27 2S -1.06263 -0.89179 -1.60135 -0.40717 -0.10463 28 3PX 0.00162 -0.00870 0.00779 -0.00178 -0.00995 29 3PY -0.00245 -0.00470 -0.00153 0.01238 -0.01256 30 3PZ 0.00357 0.00556 -0.00073 0.00707 -0.00990 31 5 O 1S 0.05194 0.01632 0.00000 -0.03893 0.00749 32 2S -0.03882 -0.01689 0.00000 0.05855 -0.18075 33 2PX 0.10197 0.04431 0.00000 0.19086 0.04954 34 2PY -0.09303 -0.13286 0.00000 0.36970 -0.28102 35 2PZ 0.00000 0.00000 0.08465 0.00000 0.00000 36 3S -0.73064 -0.26710 0.00000 0.49192 0.83387 37 3PX 0.15903 0.14438 0.00000 0.38836 0.00818 38 3PY -0.23497 -0.25592 0.00000 0.78543 0.24806 39 3PZ 0.00000 0.00000 0.21561 0.00000 0.00000 40 4XX 0.02655 0.00538 0.00000 -0.02137 -0.08905 41 4YY 0.03531 0.00402 0.00000 0.00389 0.10491 42 4ZZ 0.02908 0.00481 0.00000 -0.01450 -0.09025 43 4XY 0.00959 -0.00998 0.00000 -0.01023 0.01397 44 4XZ 0.00000 0.00000 -0.01355 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00795 0.00000 0.00000 46 6 H 1S 0.06015 -0.02915 0.00000 0.06030 -0.05110 47 2S 0.49340 -0.14474 0.00000 0.96820 0.23027 48 3PX -0.00560 0.00066 0.00000 -0.00049 0.01343 49 3PY -0.00878 0.00504 0.00000 0.00814 -0.04133 50 3PZ 0.00000 0.00000 0.00728 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.55483 0.56057 0.77258 0.84988 0.85234 1 1 C 1S -0.00232 0.00000 0.00732 0.00000 -0.03574 2 2S 0.03319 0.00000 -0.00718 0.00000 -0.01598 3 2PX -0.70831 0.00000 0.39689 0.00000 0.59182 4 2PY -0.10181 0.00000 -0.04388 0.00000 0.02607 5 2PZ 0.00000 -0.70643 0.00000 0.75950 0.00000 6 3S -0.05118 0.00000 -0.17299 0.00000 0.32721 7 3PX 1.71742 0.00000 -0.91578 0.00000 -1.28338 8 3PY 0.22133 0.00000 -0.03743 0.00000 0.06307 9 3PZ 0.00000 1.76291 0.00000 -1.51062 0.00000 10 4XX -0.07143 0.00000 -0.02079 0.00000 -0.16554 11 4YY 0.01185 0.00000 -0.06666 0.00000 0.04010 12 4ZZ 0.06596 0.00000 0.07802 0.00000 0.06845 13 4XY -0.02775 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0.00000 48 3PX -0.00056 0.00683 0.00386 0.00224 0.00000 49 3PY -0.00004 0.00055 0.00224 0.00108 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00401 36 37 38 39 40 36 3S 0.71594 37 3PX 0.00000 0.22095 38 3PY 0.00000 0.00000 0.18141 39 3PZ 0.00000 0.00000 0.00000 0.47913 40 4XX -0.01700 0.00000 0.00000 0.00000 0.00286 41 4YY -0.00356 0.00000 0.00000 0.00000 0.00001 42 4ZZ -0.00637 0.00000 0.00000 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00729 0.09208 0.00425 0.00000 0.00980 47 2S -0.05250 0.05036 0.00208 0.00000 0.00612 48 3PX 0.00536 0.00034 0.00079 0.00000 0.00016 49 3PY -0.00013 0.00104 0.00194 0.00000 0.00020 50 3PZ 0.00000 0.00000 0.00000 0.00587 0.00000 41 42 43 44 45 41 4YY 0.00168 42 4ZZ 0.00001 0.00033 43 4XY 0.00000 0.00000 0.00126 44 4XZ 0.00000 0.00000 0.00000 0.00097 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 46 6 H 1S -0.00102 -0.00061 -0.00031 0.00000 0.00000 47 2S -0.00129 -0.00030 -0.00004 0.00000 0.00000 48 3PX -0.00013 -0.00008 0.00008 0.00000 0.00000 49 3PY -0.00004 -0.00001 0.00018 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00036 -0.00008 46 47 48 49 50 46 6 H 1S 0.21344 47 2S 0.07573 0.07510 48 3PX 0.00000 0.00000 0.00162 49 3PY 0.00000 0.00000 0.00000 0.00065 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00094 Gross orbital populations: 1 1 1 C 1S 1.99177 2 2S 0.69729 3 2PX 0.75734 4 2PY 0.57177 5 2PZ 0.75018 6 3S 0.52776 7 3PX 0.32897 8 3PY 0.14057 9 3PZ 0.29133 10 4XX -0.00896 11 4YY 0.00222 12 4ZZ -0.01099 13 4XY 0.01086 14 4XZ 0.00664 15 4YZ 0.01509 16 2 H 1S 0.54413 17 2S 0.32029 18 3PX 0.00717 19 3PY 0.00192 20 3PZ 0.00270 21 3 H 1S 0.54921 22 2S 0.34317 23 3PX 0.00362 24 3PY 0.00225 25 3PZ 0.00604 26 4 H 1S 0.54921 27 2S 0.34317 28 3PX 0.00362 29 3PY 0.00225 30 3PZ 0.00604 31 5 O 1S 1.99251 32 2S 0.89407 33 2PX 0.91739 34 2PY 0.84005 35 2PZ 1.16282 36 3S 0.97381 37 3PX 0.53021 38 3PY 0.46004 39 3PZ 0.77520 40 4XX -0.00423 41 4YY 0.01051 42 4ZZ -0.01293 43 4XY 0.00408 44 4XZ 0.00121 45 4YZ 0.00291 46 6 H 1S 0.50259 47 2S 0.15362 48 3PX 0.02003 49 3PY 0.00846 50 3PZ 0.01104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.682901 0.400409 0.382888 0.382888 0.253312 -0.030546 2 H 0.400409 0.580178 -0.038694 -0.038694 -0.033413 0.006428 3 H 0.382888 -0.038694 0.653811 -0.049506 -0.038696 -0.005523 4 H 0.382888 -0.038694 -0.049506 0.653811 -0.038696 -0.005523 5 O 0.253312 -0.033413 -0.038696 -0.038696 8.117457 0.287682 6 H -0.030546 0.006428 -0.005523 -0.005523 0.287682 0.443214 Mulliken charges: 1 1 C -0.071851 2 H 0.123787 3 H 0.095721 4 H 0.095721 5 O -0.547647 6 H 0.304270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243377 5 O -0.243377 Electronic spatial extent (au): = 83.3290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4196 Y= 0.9571 Z= 0.0000 Tot= 1.7121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5140 YY= -12.8331 ZZ= -13.4278 XY= 2.1912 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0777 YY= -0.2415 ZZ= -0.8361 XY= 2.1912 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1281 YYY= -3.9681 ZZZ= 0.0000 XYY= -2.1172 XXY= -2.0711 XXZ= 0.0000 XZZ= -0.5695 YZZ= -0.5400 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.2658 YYYY= -60.0091 ZZZZ= -18.3894 XXXY= 0.8804 XXXZ= 0.0000 YYYX= 1.4394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.7337 XXZZ= -6.4147 YYZZ= -13.5803 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7668 N-N= 4.042699383126D+01 E-N=-3.521074809765D+02 KE= 1.148157415077D+02 Symmetry A' KE= 1.081277849609D+02 Symmetry A" KE= 6.687956546814D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.133234 29.030186 2 O -10.217414 15.883103 3 O -1.003478 2.515704 4 O -0.684614 1.572612 5 O -0.497463 1.625313 6 O -0.439153 1.131616 7 O -0.424850 1.408066 8 O -0.324714 2.028908 9 O -0.260795 2.212362 10 V 0.077979 1.172012 11 V 0.137228 1.181553 12 V 0.178005 1.002471 13 V 0.180612 0.947619 14 V 0.200505 1.733383 15 V 0.530397 2.424712 16 V 0.554831 1.638256 17 V 0.560568 1.640671 18 V 0.772585 2.387346 19 V 0.849880 2.541152 20 V 0.852335 2.765772 21 V 0.903480 2.690352 22 V 0.946165 2.591811 23 V 0.959706 3.357690 24 V 1.018793 2.445752 25 V 1.079451 2.723513 26 V 1.357048 2.406879 27 V 1.396778 2.455146 28 V 1.543804 2.573288 29 V 1.603332 2.572224 30 V 1.806981 2.834233 31 V 1.970237 2.997443 32 V 1.982239 3.627147 33 V 2.041335 2.850141 34 V 2.073831 3.189066 35 V 2.084121 3.171266 36 V 2.337953 3.523472 37 V 2.404515 3.387088 38 V 2.537428 3.493505 39 V 2.587523 3.818701 40 V 2.695926 3.663116 41 V 2.741269 3.791729 42 V 2.802584 4.228918 43 V 2.902066 3.932734 44 V 2.988782 4.134665 45 V 3.243371 4.970633 46 V 3.386157 5.850346 47 V 3.460693 5.204541 48 V 3.544247 5.919031 49 V 3.836665 9.176623 50 V 4.413564 9.901790 Total kinetic energy from orbitals= 1.148157415077D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 7784 in NPA, 10201 in NBO ( 268435216 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.10454 2 C 1 S Val( 2S) 1.09151 -0.25104 3 C 1 S Ryd( 3S) 0.00179 1.05116 4 C 1 S Ryd( 4S) 0.00005 4.27372 5 C 1 px Val( 2p) 1.23084 -0.07356 6 C 1 px Ryd( 3p) 0.00098 0.58097 7 C 1 py Val( 2p) 0.75772 -0.05964 8 C 1 py Ryd( 3p) 0.00215 0.54730 9 C 1 pz Val( 2p) 1.21370 -0.06761 10 C 1 pz Ryd( 3p) 0.00007 0.59018 11 C 1 dxy Ryd( 3d) 0.00122 2.23979 12 C 1 dxz Ryd( 3d) 0.00059 2.40246 13 C 1 dyz Ryd( 3d) 0.00179 2.20537 14 C 1 dx2y2 Ryd( 3d) 0.00148 2.35480 15 C 1 dz2 Ryd( 3d) 0.00079 2.38801 16 H 2 S Val( 1S) 0.78635 0.09460 17 H 2 S Ryd( 2S) 0.00074 0.61254 18 H 2 px Ryd( 2p) 0.00038 2.96750 19 H 2 py Ryd( 2p) 0.00008 2.36292 20 H 2 pz Ryd( 2p) 0.00011 2.32696 21 H 3 S Val( 1S) 0.80994 0.08240 22 H 3 S Ryd( 2S) 0.00140 0.61730 23 H 3 px Ryd( 2p) 0.00017 2.48987 24 H 3 py Ryd( 2p) 0.00011 2.36497 25 H 3 pz Ryd( 2p) 0.00033 2.80613 26 H 4 S Val( 1S) 0.80994 0.08240 27 H 4 S Ryd( 2S) 0.00140 0.61730 28 H 4 px Ryd( 2p) 0.00017 2.48987 29 H 4 py Ryd( 2p) 0.00011 2.36497 30 H 4 pz Ryd( 2p) 0.00033 2.80613 31 O 5 S Cor( 1S) 1.99986 -18.96110 32 O 5 S Val( 2S) 1.69368 -0.85777 33 O 5 S Ryd( 3S) 0.00139 1.55946 34 O 5 S Ryd( 4S) 0.00001 3.72270 35 O 5 px Val( 2p) 1.62813 -0.26500 36 O 5 px Ryd( 3p) 0.00161 1.08231 37 O 5 py Val( 2p) 1.45572 -0.26040 38 O 5 py Ryd( 3p) 0.00219 1.04164 39 O 5 pz Val( 2p) 1.96639 -0.27541 40 O 5 pz Ryd( 3p) 0.00200 0.97211 41 O 5 dxy Ryd( 3d) 0.00137 2.24622 42 O 5 dxz Ryd( 3d) 0.00132 1.95391 43 O 5 dyz Ryd( 3d) 0.00066 1.99874 44 O 5 dx2y2 Ryd( 3d) 0.00126 2.69477 45 O 5 dz2 Ryd( 3d) 0.00118 2.20848 46 H 6 S Val( 1S) 0.52319 0.15702 47 H 6 S Ryd( 2S) 0.00157 0.62386 48 H 6 px Ryd( 2p) 0.00112 3.00713 49 H 6 py Ryd( 2p) 0.00059 2.44516 50 H 6 pz Ryd( 2p) 0.00108 2.30218 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.30415 1.99946 4.29377 0.01092 6.30415 H 2 0.21234 0.00000 0.78635 0.00131 0.78766 H 3 0.18805 0.00000 0.80994 0.00201 0.81195 H 4 0.18805 0.00000 0.80994 0.00201 0.81195 O 5 -0.75675 1.99986 6.74392 0.01298 8.75675 H 6 0.47246 0.00000 0.52319 0.00435 0.52754 ======================================================================= * Total * 0.00000 3.99931 13.96711 0.03358 18.00000 Natural Population -------------------------------------------------------- Core 3.99931 ( 99.9828% of 4) Valence 13.96711 ( 99.7651% of 14) Natural Minimal Basis 17.96642 ( 99.8135% of 18) Natural Rydberg Basis 0.03358 ( 0.1865% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.20)3d( 0.01) H 2 1S( 0.79) H 3 1S( 0.81) H 4 1S( 0.81) O 5 [core]2S( 1.69)2p( 5.05)3p( 0.01)3d( 0.01) H 6 1S( 0.52) 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 17.93359 0.06641 2 5 0 2 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99931 ( 99.983% of 4) Valence Lewis 13.93428 ( 99.531% of 14) ================== ============================ Total Lewis 17.93359 ( 99.631% of 18) ----------------------------------------------------- Valence non-Lewis 0.05176 ( 0.288% of 18) Rydberg non-Lewis 0.01465 ( 0.081% of 18) ================== ============================ Total non-Lewis 0.06641 ( 0.369% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99290) BD ( 1) C 1 - H 2 ( 60.87%) 0.7802* C 1 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.06%) 0.0000 0.5208 0.0026 0.0002 0.8156 -0.0108 0.2504 -0.0059 0.0000 0.0000 0.0128 0.0000 0.0000 0.0176 -0.0098 ( 39.13%) 0.6256* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0017 -0.0203 -0.0074 0.0000 2. (1.99829) BD ( 1) C 1 - H 3 ( 59.97%) 0.7744* C 1 s( 26.13%)p 2.82( 73.80%)d 0.00( 0.06%) 0.0001 0.5111 0.0104 0.0005 -0.4083 0.0069 0.2677 0.0040 0.7068 -0.0045 -0.0068 -0.0157 0.0127 0.0047 0.0120 ( 40.03%) 0.6327* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0034 0.0095 -0.0068 -0.0179 3. (1.99829) BD ( 1) C 1 - H 4 ( 59.97%) 0.7744* C 1 s( 26.13%)p 2.82( 73.80%)d 0.00( 0.06%) 0.0001 0.5111 0.0104 0.0005 -0.4083 0.0069 0.2677 0.0040 -0.7068 0.0045 -0.0068 0.0157 -0.0127 0.0047 0.0120 ( 40.03%) 0.6327* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0034 0.0095 -0.0068 0.0179 4. (1.99876) BD ( 1) C 1 - O 5 ( 33.63%) 0.5799* C 1 s( 20.77%)p 3.81( 79.04%)d 0.01( 0.19%) 0.0001 0.4536 -0.0439 -0.0028 -0.0166 0.0126 -0.8877 -0.0444 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0377 -0.0220 ( 66.37%) 0.8147* O 5 s( 28.82%)p 2.47( 71.09%)d 0.00( 0.09%) 0.0000 0.5366 -0.0155 0.0012 -0.0250 0.0110 0.8427 0.0049 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0180 -0.0199 5. (1.99158) BD ( 1) O 5 - H 6 ( 73.88%) 0.8596* O 5 s( 21.22%)p 3.71( 78.70%)d 0.00( 0.08%) 0.0001 -0.4603 0.0179 0.0009 0.8274 0.0171 0.3174 0.0376 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0217 0.0185 ( 26.12%) 0.5110* H 6 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0030 -0.0403 -0.0156 0.0000 6. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99986) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98568) LP ( 1) O 5 s( 50.00%)p 1.00( 49.94%)d 0.00( 0.06%) 0.0000 0.7069 0.0166 -0.0002 0.5586 -0.0087 -0.4328 0.0023 0.0000 0.0000 0.0218 0.0000 0.0000 -0.0083 0.0078 9. (1.96879) LP ( 2) O 5 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 0.0000 0.0000 0.9994 -0.0163 0.0000 -0.0259 0.0168 0.0000 0.0000 10. (0.00175) RY*( 1) C 1 s( 17.55%)p 3.24( 56.84%)d 1.46( 25.61%) 0.0000 0.0180 0.3907 -0.1501 0.0080 -0.4925 -0.0438 0.5691 0.0000 0.0000 -0.4991 0.0000 0.0000 -0.0835 -0.0042 11. (0.00157) RY*( 2) C 1 s( 0.00%)p 1.00( 1.32%)d74.61( 98.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0177 0.1136 0.0000 -0.0263 0.9930 0.0000 0.0000 12. (0.00097) RY*( 3) C 1 s( 1.39%)p22.44( 31.16%)d48.59( 67.46%) 0.0000 -0.0100 0.0813 0.0847 0.0173 0.3740 0.0288 -0.4130 0.0000 0.0000 -0.7486 0.0000 0.0000 -0.3303 -0.0713 13. (0.00005) RY*( 4) C 1 s( 13.45%)p 6.25( 84.13%)d 0.18( 2.42%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 98.71%)d 0.01( 1.29%) 15. (0.00000) RY*( 6) C 1 s( 73.21%)p 0.26( 19.21%)d 0.10( 7.58%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 17. (0.00000) RY*( 8) C 1 s( 94.11%)p 0.06( 5.88%)d 0.00( 0.01%) 18. (0.00000) RY*( 9) C 1 s( 0.02%)p99.99( 2.36%)d99.99( 97.62%) 19. (0.00000) RY*(10) C 1 s( 0.09%)p 9.42( 0.89%)d99.99( 99.01%) 20. (0.00075) RY*( 1) H 2 s( 99.00%)p 0.01( 1.00%) 0.0004 0.9950 0.0951 0.0305 0.0000 21. (0.00011) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00004) RY*( 3) H 2 s( 0.15%)p99.99( 99.85%) 23. (0.00002) RY*( 4) H 2 s( 0.90%)p99.99( 99.10%) 24. (0.00146) RY*( 1) H 3 s( 96.41%)p 0.04( 3.59%) -0.0024 0.9819 -0.0256 -0.1604 0.0977 25. (0.00011) RY*( 2) H 3 s( 0.45%)p99.99( 99.55%) -0.0006 0.0670 -0.8157 0.2155 -0.5327 26. (0.00007) RY*( 3) H 3 s( 3.13%)p30.98( 96.87%) 27. (0.00000) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 28. (0.00146) RY*( 1) H 4 s( 96.41%)p 0.04( 3.59%) -0.0024 0.9819 -0.0256 -0.1604 -0.0977 29. (0.00011) RY*( 2) H 4 s( 0.45%)p99.99( 99.55%) -0.0006 0.0670 -0.8157 0.2155 0.5327 30. (0.00007) RY*( 3) H 4 s( 3.13%)p30.98( 96.87%) 31. (0.00000) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 32. (0.00158) RY*( 1) O 5 s( 0.00%)p 1.00( 93.61%)d 0.07( 6.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.9675 0.0000 -0.0371 0.2500 0.0000 0.0000 33. (0.00109) RY*( 2) O 5 s( 3.48%)p23.20( 80.74%)d 4.54( 15.78%) 0.0000 0.0010 0.1863 0.0092 -0.0035 -0.8707 0.0081 0.2218 0.0000 0.0000 -0.3680 0.0000 0.0000 -0.0682 0.1333 34. (0.00004) RY*( 3) O 5 s( 15.42%)p 5.02( 77.48%)d 0.46( 7.09%) 35. (0.00000) RY*( 4) O 5 s( 98.37%)p 0.02( 1.50%)d 0.00( 0.13%) 36. (0.00000) RY*( 5) O 5 s( 81.14%)p 0.23( 18.86%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 5 s( 0.46%)p29.13( 13.52%)d99.99( 86.02%) 38. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 39. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 6.29%)d14.90( 93.71%) 40. (0.00000) RY*( 9) O 5 s( 0.52%)p10.15( 5.30%)d99.99( 94.18%) 41. (0.00000) RY*(10) O 5 s( 0.57%)p 4.99( 2.87%)d99.99( 96.56%) 42. (0.00163) RY*( 1) H 6 s( 95.36%)p 0.05( 4.64%) 0.0109 0.9765 -0.2118 0.0395 0.0000 43. (0.00108) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00067) RY*( 3) H 6 s( 2.14%)p45.64( 97.86%) -0.0072 0.1463 0.5166 -0.8436 0.0000 45. (0.00000) RY*( 4) H 6 s( 2.68%)p36.27( 97.32%) 46. (0.01121) BD*( 1) C 1 - H 2 ( 39.13%) 0.6256* C 1 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.06%) 0.0000 -0.5208 -0.0026 -0.0002 -0.8156 0.0108 -0.2504 0.0059 0.0000 0.0000 -0.0128 0.0000 0.0000 -0.0176 0.0098 ( 60.87%) -0.7802* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0017 0.0203 0.0074 0.0000 47. (0.01722) BD*( 1) C 1 - H 3 ( 40.03%) 0.6327* C 1 s( 26.13%)p 2.82( 73.80%)d 0.00( 0.06%) -0.0001 -0.5111 -0.0104 -0.0005 0.4083 -0.0069 -0.2677 -0.0040 -0.7068 0.0045 0.0068 0.0157 -0.0127 -0.0047 -0.0120 ( 59.97%) -0.7744* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0034 -0.0095 0.0068 0.0179 48. (0.01722) BD*( 1) C 1 - H 4 ( 40.03%) 0.6327* C 1 s( 26.13%)p 2.82( 73.80%)d 0.00( 0.06%) -0.0001 -0.5111 -0.0104 -0.0005 0.4083 -0.0069 -0.2677 -0.0040 0.7068 -0.0045 0.0068 -0.0157 0.0127 -0.0047 -0.0120 ( 59.97%) -0.7744* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0034 -0.0095 0.0068 -0.0179 49. (0.00069) BD*( 1) C 1 - O 5 ( 66.37%) 0.8147* C 1 s( 20.77%)p 3.81( 79.04%)d 0.01( 0.19%) 0.0001 0.4536 -0.0439 -0.0028 -0.0166 0.0126 -0.8877 -0.0444 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0377 -0.0220 ( 33.63%) -0.5799* O 5 s( 28.82%)p 2.47( 71.09%)d 0.00( 0.09%) 0.0000 0.5366 -0.0155 0.0012 -0.0250 0.0110 0.8427 0.0049 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0180 -0.0199 50. (0.00542) BD*( 1) O 5 - H 6 ( 26.12%) 0.5110* O 5 s( 21.22%)p 3.71( 78.70%)d 0.00( 0.08%) -0.0001 0.4603 -0.0179 -0.0009 -0.8274 -0.0171 -0.3174 -0.0376 0.0000 0.0000 0.0001 0.0000 0.0000 0.0217 -0.0185 ( 73.88%) -0.8596* H 6 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0030 0.0403 0.0156 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 19.5 90.0 16.9 2.6 -- -- -- 5. BD ( 1) O 5 - H 6 90.0 199.5 90.0 202.8 3.3 -- -- -- 8. LP ( 1) O 5 -- -- 90.0 321.9 -- -- -- -- 9. LP ( 2) O 5 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 33. RY*( 2) O 5 0.65 1.76 0.030 1. BD ( 1) C 1 - H 2 / 50. BD*( 1) O 5 - H 6 2.38 1.00 0.044 2. BD ( 1) C 1 - H 3 / 32. RY*( 1) O 5 0.66 1.53 0.028 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) O 5 0.66 1.53 0.028 5. BD ( 1) O 5 - H 6 / 12. RY*( 3) C 1 1.06 2.47 0.046 5. BD ( 1) O 5 - H 6 / 46. BD*( 1) C 1 - H 2 2.52 1.20 0.049 6. CR ( 1) C 1 / 49. BD*( 1) C 1 - O 5 1.12 10.40 0.097 7. CR ( 1) O 5 / 10. RY*( 1) C 1 0.81 20.12 0.114 7. CR ( 1) O 5 / 13. RY*( 4) C 1 0.58 19.70 0.095 8. LP ( 1) O 5 / 10. RY*( 1) C 1 1.69 1.74 0.048 8. LP ( 1) O 5 / 42. RY*( 1) H 6 0.76 1.37 0.029 8. LP ( 1) O 5 / 44. RY*( 3) H 6 0.74 2.93 0.042 8. LP ( 1) O 5 / 46. BD*( 1) C 1 - H 2 1.40 1.08 0.035 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 0.93 1.07 0.028 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 0.93 1.07 0.028 9. LP ( 2) O 5 / 11. RY*( 2) C 1 1.26 2.47 0.050 9. LP ( 2) O 5 / 43. RY*( 2) H 6 1.92 2.58 0.063 9. LP ( 2) O 5 / 47. BD*( 1) C 1 - H 3 5.25 0.77 0.057 9. LP ( 2) O 5 / 48. BD*( 1) C 1 - H 4 5.25 0.77 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4O) 1. BD ( 1) C 1 - H 2 1.99290 -0.52003 50(v),33(v) 2. BD ( 1) C 1 - H 3 1.99829 -0.51966 32(v) 3. BD ( 1) C 1 - H 4 1.99829 -0.51966 32(v) 4. BD ( 1) C 1 - O 5 1.99876 -0.77700 5. BD ( 1) O 5 - H 6 1.99158 -0.69822 46(v),12(v) 6. CR ( 1) C 1 1.99945 -10.10436 49(g) 7. CR ( 1) O 5 1.99986 -18.96111 10(v),13(v) 8. LP ( 1) O 5 1.98568 -0.57563 10(v),46(v),47(v),48(v) 42(v),44(v) 9. LP ( 2) O 5 1.96879 -0.27679 47(v),48(v),43(v),11(v) 10. RY*( 1) C 1 0.00175 1.16227 11. RY*( 2) C 1 0.00157 2.19584 12. RY*( 3) C 1 0.00097 1.77332 13. RY*( 4) C 1 0.00005 0.73407 14. RY*( 5) C 1 0.00000 0.60991 15. RY*( 6) C 1 0.00000 1.14098 16. RY*( 7) C 1 0.00000 2.38552 17. RY*( 8) C 1 0.00000 3.98945 18. RY*( 9) C 1 0.00000 2.21999 19. RY*( 10) C 1 0.00000 2.39077 20. RY*( 1) H 2 0.00075 0.61131 21. RY*( 2) H 2 0.00011 2.32696 22. RY*( 3) H 2 0.00004 2.36893 23. RY*( 4) H 2 0.00002 2.95686 24. RY*( 1) H 3 0.00146 0.66842 25. RY*( 2) H 3 0.00011 2.32157 26. RY*( 3) H 3 0.00007 2.30900 27. RY*( 4) H 3 0.00000 2.97264 28. RY*( 1) H 4 0.00146 0.66842 29. RY*( 2) H 4 0.00011 2.32157 30. RY*( 3) H 4 0.00007 2.30900 31. RY*( 4) H 4 0.00000 2.97264 32. RY*( 1) O 5 0.00158 1.01129 33. RY*( 2) O 5 0.00109 1.23795 34. RY*( 3) O 5 0.00004 1.23334 35. RY*( 4) O 5 0.00000 3.69753 36. RY*( 5) O 5 0.00000 1.43851 37. RY*( 6) O 5 0.00000 2.10029 38. RY*( 7) O 5 0.00000 1.95306 39. RY*( 8) O 5 0.00000 1.96179 40. RY*( 9) O 5 0.00000 2.64738 41. RY*( 10) O 5 0.00000 2.19427 42. RY*( 1) H 6 0.00163 0.78943 43. RY*( 2) H 6 0.00108 2.30218 44. RY*( 3) H 6 0.00067 2.35368 45. RY*( 4) H 6 0.00000 2.91389 46. BD*( 1) C 1 - H 2 0.01121 0.50129 47. BD*( 1) C 1 - H 3 0.01722 0.49295 48. BD*( 1) C 1 - H 4 0.01722 0.49295 49. BD*( 1) C 1 - O 5 0.00069 0.29577 50. BD*( 1) O 5 - H 6 0.00542 0.48472 ------------------------------- Total Lewis 17.93359 ( 99.6311%) Valence non-Lewis 0.05176 ( 0.2876%) Rydberg non-Lewis 0.01465 ( 0.0814%) ------------------------------- Total unit 1 18.00000 (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 -0.029794502 0.008695816 0.000000000 2 1 0.002719552 -0.015137899 0.000000000 3 1 0.011765833 0.008647703 0.015205665 4 1 0.011765833 0.008647703 -0.015205665 5 8 0.001230305 -0.016232989 0.000000000 6 1 0.002312979 0.005379667 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029794502 RMS 0.011518235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020098112 RMS 0.009849266 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.40989 R5 0.00000 0.00000 0.00000 0.00000 0.55473 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.16000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.01295 D2 0.00000 0.00000 0.00000 0.01295 D3 0.00000 0.00000 0.00000 0.00000 0.01295 ITU= 0 Eigenvalues --- 0.01295 0.10344 0.10344 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.37230 0.37230 0.37230 Eigenvalues --- 0.40989 0.55473 RFO step: Lambda=-5.41701564D-03 EMin= 1.29493778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04335971 RMS(Int)= 0.00161768 Iteration 2 RMS(Cart)= 0.00101440 RMS(Int)= 0.00123828 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00123828 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123828 ClnCor: largest displacement from symmetrization is 2.67D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01484 0.00000 0.03930 0.03930 2.06131 R2 2.02201 0.02010 0.00000 0.05321 0.05321 2.07522 R3 2.02201 0.02010 0.00000 0.05321 0.05321 2.07522 R4 2.70231 -0.00241 0.00000 -0.00580 -0.00580 2.69650 R5 1.81414 0.00387 0.00000 0.00691 0.00691 1.82104 A1 1.91064 -0.00236 0.00000 -0.02145 -0.02095 1.88969 A2 1.91064 -0.00236 0.00000 -0.02145 -0.02095 1.88969 A3 1.91063 -0.01051 0.00000 -0.07068 -0.07016 1.84047 A4 1.91063 -0.00384 0.00000 -0.00888 -0.01154 1.89908 A5 1.91063 0.00954 0.00000 0.06123 0.05988 1.97051 A6 1.91063 0.00954 0.00000 0.06123 0.05988 1.97051 A7 1.91114 -0.00798 0.00000 -0.04822 -0.04822 1.86292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04719 0.00349 0.00000 0.03206 0.03445 1.08165 D3 -1.04719 -0.00349 0.00000 -0.03206 -0.03445 -1.08165 Item Value Threshold Converged? Maximum Force 0.020098 0.000450 NO RMS Force 0.009849 0.000300 NO Maximum Displacement 0.080731 0.001800 NO RMS Displacement 0.043265 0.001200 NO Predicted change in Energy=-2.799021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656454 0.043431 0.000000 2 1 0 1.090588 -0.957251 0.000000 3 1 0 1.013482 0.573613 0.892965 4 1 0 1.013482 0.573613 -0.892965 5 8 0 -0.756581 -0.155203 0.000000 6 1 0 -1.159858 0.720010 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090796 0.000000 3 H 1.098157 1.773944 0.000000 4 H 1.098157 1.773944 1.785930 0.000000 5 O 1.426929 2.013782 2.112270 2.112270 0.000000 6 H 1.938234 2.806726 2.354193 2.354193 0.963654 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045672 0.665253 0.000000 2 1 0 1.097044 0.955862 0.000000 3 1 0 -0.429649 1.092608 0.892965 4 1 0 -0.429649 1.092608 -0.892965 5 8 0 0.045672 -0.761675 0.000000 6 1 0 -0.877157 -1.039193 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.4033723 24.6233677 23.7527825 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1669834133 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.32D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "H:\1styearlab\ytl115_ch3oh_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000000 0.000000 0.010554 Ang= 1.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1714930. 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) = -115.723826588 A.U. after 11 cycles NFock= 11 Conv=0.84D-09 -V/T= 2.0088 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 -0.006042885 -0.005036620 0.000000000 2 1 0.002936657 -0.000335299 0.000000000 3 1 0.000095453 0.000761424 0.000696711 4 1 0.000095453 0.000761424 -0.000696711 5 8 0.005318924 0.002662434 0.000000000 6 1 -0.002403601 0.001186638 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006042885 RMS 0.002531292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004347159 RMS 0.001908334 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.46D-03 DEPred=-2.80D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7521D-01 Trust test= 8.80D-01 RLast= 1.58D-01 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36200 R2 -0.01157 0.36003 R3 -0.01157 -0.01227 0.36003 R4 0.00899 0.01235 0.01235 0.40899 R5 -0.00664 -0.00867 -0.00867 0.00206 0.55247 A1 0.00603 0.00791 0.00791 -0.00178 0.00201 A2 0.00603 0.00791 0.00791 -0.00178 0.00201 A3 -0.00265 -0.00623 -0.00623 -0.00770 0.00368 A4 -0.00274 -0.00432 -0.00432 -0.00144 0.00030 A5 -0.00259 -0.00164 -0.00164 0.00620 -0.00379 A6 -0.00259 -0.00164 -0.00164 0.00620 -0.00379 A7 -0.00375 -0.00703 -0.00703 -0.00543 0.00227 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00923 0.01331 0.01331 0.00100 0.00107 D3 -0.00923 -0.01331 -0.01331 -0.00100 -0.00107 A1 A2 A3 A4 A5 A1 0.15822 A2 -0.00178 0.15822 A3 -0.00347 -0.00347 0.17376 A4 -0.00032 -0.00032 0.00482 0.16139 A5 0.00350 0.00350 -0.00635 -0.00286 0.16158 A6 0.00350 0.00350 -0.00635 -0.00286 0.00158 A7 -0.00218 -0.00218 0.01160 0.00381 -0.00588 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00086 -0.00086 -0.01069 -0.00254 0.00746 D3 0.00086 0.00086 0.01069 0.00254 -0.00746 A6 A7 D1 D2 D3 A6 0.16158 A7 -0.00588 0.16956 D1 0.00000 0.00000 0.01295 D2 0.00746 -0.00800 0.00000 0.01649 D3 -0.00746 0.00800 0.00000 -0.00354 0.01649 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.10282 0.10568 0.15517 0.16000 Eigenvalues --- 0.16000 0.19306 0.33375 0.37230 0.37271 Eigenvalues --- 0.41527 0.55351 RFO step: Lambda=-2.14169128D-04 EMin= 1.29493778D-02 Quartic linear search produced a step of -0.07344. Iteration 1 RMS(Cart)= 0.00976654 RMS(Int)= 0.00010678 Iteration 2 RMS(Cart)= 0.00007213 RMS(Int)= 0.00007721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007721 ClnCor: largest displacement from symmetrization is 1.06D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06131 0.00148 -0.00289 0.00822 0.00534 2.06664 R2 2.07522 0.00097 -0.00391 0.00856 0.00466 2.07987 R3 2.07522 0.00097 -0.00391 0.00856 0.00466 2.07987 R4 2.69650 -0.00342 0.00043 -0.00840 -0.00797 2.68853 R5 1.82104 0.00208 -0.00051 0.00428 0.00377 1.82481 A1 1.88969 -0.00090 0.00154 -0.00521 -0.00374 1.88595 A2 1.88969 -0.00090 0.00154 -0.00521 -0.00374 1.88595 A3 1.84047 0.00435 0.00515 0.01951 0.02459 1.86507 A4 1.89908 -0.00039 0.00085 -0.00795 -0.00696 1.89212 A5 1.97051 -0.00103 -0.00440 -0.00041 -0.00475 1.96576 A6 1.97051 -0.00103 -0.00440 -0.00041 -0.00475 1.96576 A7 1.86292 0.00307 0.00354 0.01219 0.01573 1.87865 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.08165 -0.00108 -0.00253 -0.00567 -0.00836 1.07328 D3 -1.08165 0.00108 0.00253 0.00567 0.00836 -1.07328 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.026861 0.001800 NO RMS Displacement 0.009728 0.001200 NO Predicted change in Energy=-1.217163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654067 0.036508 0.000000 2 1 0 1.104803 -0.959905 0.000000 3 1 0 1.010841 0.572332 0.892733 4 1 0 1.010841 0.572332 -0.892733 5 8 0 -0.756538 -0.148692 0.000000 6 1 0 -1.166446 0.725639 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093619 0.000000 3 H 1.100621 1.775824 0.000000 4 H 1.100621 1.775824 1.785465 0.000000 5 O 1.422710 2.030433 2.107243 2.107243 0.000000 6 H 1.946578 2.828362 2.358188 2.358188 0.965649 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046849 0.662935 0.000000 2 1 0 1.093459 0.980128 0.000000 3 1 0 -0.437972 1.086423 0.892733 4 1 0 -0.437972 1.086423 -0.892733 5 8 0 0.046849 -0.759775 0.000000 6 1 0 -0.873401 -1.052381 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.4056060 24.6645142 23.7892713 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1727727169 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.32D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "H:\1styearlab\ytl115_ch3oh_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002546 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1714930. 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) = -115.723950703 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.002706228 -0.000206186 0.000000000 2 1 -0.000230603 0.000487083 0.000000000 3 1 0.000156669 -0.000169734 -0.000269364 4 1 0.000156669 -0.000169734 0.000269364 5 8 0.002343696 0.000404233 0.000000000 6 1 0.000279798 -0.000345662 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706228 RMS 0.000874405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608892 RMS 0.000721206 Search for a local minimum. Step number 3 out of a maximum of 25 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= -1.24D-04 DEPred=-1.22D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 7.9920D-01 1.0663D-01 Trust test= 1.02D+00 RLast= 3.55D-02 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37437 R2 -0.00313 0.36560 R3 -0.00313 -0.00670 0.36560 R4 0.02970 0.03101 0.03101 0.36051 R5 0.00447 -0.00138 -0.00138 0.02485 0.56231 A1 0.00235 0.00544 0.00544 -0.00862 -0.00128 A2 0.00235 0.00544 0.00544 -0.00862 -0.00128 A3 0.00656 -0.00184 -0.00184 0.03912 0.01062 A4 0.00277 0.00074 0.00074 -0.01637 0.00649 A5 -0.00588 -0.00362 -0.00362 -0.00249 -0.00670 A6 -0.00588 -0.00362 -0.00362 -0.00249 -0.00670 A7 0.00539 -0.00170 -0.00170 0.02382 0.00996 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00009 0.00616 0.00616 0.00119 -0.00817 D3 0.00009 -0.00616 -0.00616 -0.00119 0.00817 A1 A2 A3 A4 A5 A1 0.15931 A2 -0.00069 0.15931 A3 -0.00603 -0.00603 0.16951 A4 -0.00216 -0.00216 0.01811 0.15683 A5 0.00448 0.00448 -0.00793 -0.00528 0.16248 A6 0.00448 0.00448 -0.00793 -0.00528 0.00248 A7 -0.00483 -0.00483 0.01368 0.01198 -0.00803 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00206 0.00206 -0.02383 -0.00213 0.01065 D3 -0.00206 -0.00206 0.02383 0.00213 -0.01065 A6 A7 D1 D2 D3 A6 0.16248 A7 -0.00803 0.17438 D1 0.00000 0.00000 0.01295 D2 0.01065 -0.01771 0.00000 0.02059 D3 -0.01065 0.01771 0.00000 -0.00764 0.02059 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.10435 0.10443 0.14376 0.16000 Eigenvalues --- 0.16001 0.20524 0.31563 0.37230 0.37368 Eigenvalues --- 0.41550 0.56760 RFO step: Lambda=-2.18194930D-05 EMin= 1.29493778D-02 Quartic linear search produced a step of 0.01780. Iteration 1 RMS(Cart)= 0.00175276 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 ClnCor: largest displacement from symmetrization is 1.45D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06664 -0.00054 0.00009 -0.00086 -0.00077 2.06587 R2 2.07987 -0.00025 0.00008 -0.00007 0.00002 2.07989 R3 2.07987 -0.00025 0.00008 -0.00007 0.00002 2.07989 R4 2.68853 -0.00261 -0.00014 -0.00724 -0.00738 2.68115 R5 1.82481 -0.00043 0.00007 -0.00045 -0.00038 1.82443 A1 1.88595 -0.00015 -0.00007 -0.00163 -0.00170 1.88425 A2 1.88595 -0.00015 -0.00007 -0.00163 -0.00170 1.88425 A3 1.86507 -0.00018 0.00044 0.00039 0.00082 1.86589 A4 1.89212 -0.00021 -0.00012 -0.00153 -0.00165 1.89047 A5 1.96576 0.00033 -0.00008 0.00207 0.00198 1.96774 A6 1.96576 0.00033 -0.00008 0.00207 0.00198 1.96774 A7 1.87865 -0.00019 0.00028 -0.00012 0.00016 1.87881 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.07328 0.00011 -0.00015 0.00057 0.00043 1.07371 D3 -1.07328 -0.00011 0.00015 -0.00057 -0.00043 -1.07371 Item Value Threshold Converged? Maximum Force 0.002609 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.003862 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-1.094670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652023 0.036589 0.000000 2 1 0 1.103882 -0.958869 0.000000 3 1 0 1.010641 0.572074 0.892207 4 1 0 1.010641 0.572074 -0.892207 5 8 0 -0.754621 -0.148770 0.000000 6 1 0 -1.165000 0.725116 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093212 0.000000 3 H 1.100630 1.774406 0.000000 4 H 1.100630 1.774406 1.784415 0.000000 5 O 1.418804 2.027386 2.105185 2.105185 0.000000 6 H 1.943101 2.825532 2.356453 2.356453 0.965447 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046786 0.660722 0.000000 2 1 0 1.092745 0.978657 0.000000 3 1 0 -0.437259 1.086225 0.892207 4 1 0 -0.437259 1.086225 -0.892207 5 8 0 0.046786 -0.758082 0.000000 6 1 0 -0.873224 -1.050775 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.5723785 24.7675810 23.8867270 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2350273732 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.31D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "H:\1styearlab\ytl115_ch3oh_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000129 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.723963413 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 -0.000444634 -0.000001291 0.000000000 2 1 -0.000048198 0.000145313 0.000000000 3 1 0.000113374 -0.000065810 -0.000116490 4 1 0.000113374 -0.000065810 0.000116490 5 8 0.000239211 0.000252429 0.000000000 6 1 0.000026874 -0.000264831 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444634 RMS 0.000162352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262277 RMS 0.000144877 Search for a local minimum. Step number 4 out of a maximum of 25 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= -1.27D-05 DEPred=-1.09D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-03 DXNew= 7.9920D-01 2.5572D-02 Trust test= 1.16D+00 RLast= 8.52D-03 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37306 R2 -0.00240 0.36737 R3 -0.00240 -0.00493 0.36737 R4 0.01316 0.02046 0.02046 0.34857 R5 0.00203 -0.00089 -0.00089 -0.00525 0.56064 A1 -0.00152 0.00297 0.00297 -0.02434 -0.00443 A2 -0.00152 0.00297 0.00297 -0.02434 -0.00443 A3 0.00544 -0.00188 -0.00188 0.02450 0.01119 A4 0.00251 0.00174 0.00174 -0.02336 0.00502 A5 -0.00154 -0.00166 -0.00166 0.02212 -0.00326 A6 -0.00154 -0.00166 -0.00166 0.02212 -0.00326 A7 0.00721 -0.00124 -0.00124 0.04450 0.00967 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00265 0.00341 0.00341 -0.00306 -0.00929 D3 0.00265 -0.00341 -0.00341 0.00306 0.00929 A1 A2 A3 A4 A5 A1 0.15750 A2 -0.00250 0.15750 A3 -0.00575 -0.00575 0.17088 A4 -0.00337 -0.00337 0.01705 0.15545 A5 0.00656 0.00656 -0.00832 -0.00298 0.15966 A6 0.00656 0.00656 -0.00832 -0.00298 -0.00034 A7 -0.00353 -0.00353 0.01170 0.01220 -0.00844 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00168 0.00168 -0.02280 -0.00166 0.01024 D3 -0.00168 -0.00168 0.02280 0.00166 -0.01024 A6 A7 D1 D2 D3 A6 0.15966 A7 -0.00844 0.17512 D1 0.00000 0.00000 0.01295 D2 0.01024 -0.01668 0.00000 0.01970 D3 -0.01024 0.01668 0.00000 -0.00675 0.01970 ITU= 1 1 1 0 Eigenvalues --- 0.01295 0.10381 0.10423 0.12069 0.16000 Eigenvalues --- 0.16171 0.20720 0.33833 0.37230 0.37397 Eigenvalues --- 0.39753 0.56178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.06831565D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18767 -0.18767 Iteration 1 RMS(Cart)= 0.00110125 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 7.16D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06587 -0.00015 -0.00014 -0.00023 -0.00037 2.06550 R2 2.07989 -0.00009 0.00000 -0.00015 -0.00014 2.07974 R3 2.07989 -0.00009 0.00000 -0.00015 -0.00014 2.07974 R4 2.68115 -0.00026 -0.00139 0.00007 -0.00132 2.67984 R5 1.82443 -0.00025 -0.00007 -0.00039 -0.00046 1.82397 A1 1.88425 -0.00010 -0.00032 -0.00073 -0.00105 1.88320 A2 1.88425 -0.00010 -0.00032 -0.00073 -0.00105 1.88320 A3 1.86589 -0.00007 0.00015 -0.00021 -0.00006 1.86583 A4 1.89047 -0.00014 -0.00031 -0.00069 -0.00100 1.88947 A5 1.96774 0.00019 0.00037 0.00111 0.00148 1.96921 A6 1.96774 0.00019 0.00037 0.00111 0.00148 1.96921 A7 1.87881 0.00016 0.00003 0.00152 0.00155 1.88037 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.07371 0.00005 0.00008 0.00040 0.00048 1.07419 D3 -1.07371 -0.00005 -0.00008 -0.00040 -0.00048 -1.07419 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.002139 0.001800 NO RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-8.704204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651515 0.036893 0.000000 2 1 0 1.103322 -0.958372 0.000000 3 1 0 1.011642 0.571849 0.891823 4 1 0 1.011642 0.571849 -0.891823 5 8 0 -0.754423 -0.148498 0.000000 6 1 0 -1.166132 0.724493 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093015 0.000000 3 H 1.100553 1.773508 0.000000 4 H 1.100553 1.773508 1.783646 0.000000 5 O 1.418108 2.026601 2.105524 2.105524 0.000000 6 H 1.943356 2.825324 2.358251 2.358251 0.965204 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046673 0.660292 0.000000 2 1 0 1.092461 0.978110 0.000000 3 1 0 -0.436613 1.087264 0.891823 4 1 0 -0.436613 1.087264 -0.891823 5 8 0 0.046673 -0.757816 0.000000 6 1 0 -0.872650 -1.051865 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7153860 24.7783681 23.8986470 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2458911646 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.31D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "H:\1styearlab\ytl115_ch3oh_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000048 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.723964207 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0088 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 0.000028747 0.000015292 0.000000000 2 1 -0.000015541 -0.000023773 0.000000000 3 1 -0.000019623 0.000009381 0.000001670 4 1 -0.000019623 0.000009381 -0.000001670 5 8 -0.000003608 0.000004562 0.000000000 6 1 0.000029648 -0.000014843 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029648 RMS 0.000014817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037680 RMS 0.000019870 Search for a local minimum. Step number 5 out of a maximum of 25 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 5 DE= -7.93D-07 DEPred=-8.70D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 3.54D-03 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37358 R2 -0.00355 0.36565 R3 -0.00355 -0.00665 0.36565 R4 0.01716 0.02289 0.02289 0.33070 R5 -0.00160 -0.00463 -0.00463 -0.01198 0.55070 A1 -0.00096 0.00260 0.00260 -0.02631 -0.00593 A2 -0.00096 0.00260 0.00260 -0.02631 -0.00593 A3 0.00123 -0.00504 -0.00504 0.02154 0.00425 A4 0.00613 0.00321 0.00321 -0.02028 0.00663 A5 -0.00188 -0.00058 -0.00058 0.02390 0.00056 A6 -0.00188 -0.00058 -0.00058 0.02390 0.00056 A7 0.00547 -0.00112 -0.00112 0.04502 0.00975 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00634 0.00154 0.00154 -0.01053 -0.01270 D3 0.00634 -0.00154 -0.00154 0.01053 0.01270 A1 A2 A3 A4 A5 A1 0.15888 A2 -0.00112 0.15888 A3 -0.00846 -0.00846 0.16776 A4 -0.00086 -0.00086 0.01553 0.15969 A5 0.00535 0.00535 -0.00365 -0.00663 0.16039 A6 0.00535 0.00535 -0.00365 -0.00663 0.00039 A7 -0.00711 -0.00711 0.01562 0.00741 -0.00464 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00016 -0.00016 -0.02333 -0.00460 0.01362 D3 0.00016 0.00016 0.02333 0.00460 -0.01362 A6 A7 D1 D2 D3 A6 0.16039 A7 -0.00464 0.18298 D1 0.00000 0.00000 0.01295 D2 0.01362 -0.01424 0.00000 0.02148 D3 -0.01362 0.01424 0.00000 -0.00853 0.02148 ITU= 0 1 1 1 0 Eigenvalues --- 0.01295 0.10418 0.10521 0.13410 0.16000 Eigenvalues --- 0.16134 0.20519 0.32824 0.37230 0.37424 Eigenvalues --- 0.39165 0.55217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.26112900D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87991 0.14131 -0.02122 Iteration 1 RMS(Cart)= 0.00014786 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.88D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06550 0.00002 0.00003 0.00001 0.00004 2.06554 R2 2.07974 0.00000 0.00002 -0.00003 -0.00001 2.07974 R3 2.07974 0.00000 0.00002 -0.00003 -0.00001 2.07974 R4 2.67984 -0.00002 0.00000 0.00001 0.00001 2.67985 R5 1.82397 -0.00003 0.00005 -0.00009 -0.00004 1.82393 A1 1.88320 0.00003 0.00009 0.00009 0.00018 1.88338 A2 1.88320 0.00003 0.00009 0.00009 0.00018 1.88338 A3 1.86583 -0.00002 0.00002 -0.00013 -0.00011 1.86572 A4 1.88947 0.00001 0.00009 -0.00002 0.00006 1.88953 A5 1.96921 -0.00002 -0.00014 0.00000 -0.00014 1.96907 A6 1.96921 -0.00002 -0.00014 0.00000 -0.00014 1.96907 A7 1.88037 -0.00004 -0.00018 -0.00002 -0.00020 1.88017 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.07419 -0.00001 -0.00005 -0.00002 -0.00007 1.07412 D3 -1.07419 0.00001 0.00005 0.00002 0.00007 -1.07412 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.437287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4181 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8995 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8995 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.9042 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2584 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.8277 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.8277 -DE/DX = 0.0 ! ! A7 A(1,5,6) 107.7371 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 61.5464 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -61.5464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651515 0.036893 0.000000 2 1 0 1.103322 -0.958372 0.000000 3 1 0 1.011642 0.571849 0.891823 4 1 0 1.011642 0.571849 -0.891823 5 8 0 -0.754423 -0.148498 0.000000 6 1 0 -1.166132 0.724493 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093015 0.000000 3 H 1.100553 1.773508 0.000000 4 H 1.100553 1.773508 1.783646 0.000000 5 O 1.418108 2.026601 2.105524 2.105524 0.000000 6 H 1.943356 2.825324 2.358251 2.358251 0.965204 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046673 0.660292 0.000000 2 1 0 1.092461 0.978110 0.000000 3 1 0 -0.436613 1.087264 0.891823 4 1 0 -0.436613 1.087264 -0.891823 5 8 0 0.046673 -0.757816 0.000000 6 1 0 -0.872650 -1.051865 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7153860 24.7783681 23.8986470 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14032 -10.22504 -1.01058 -0.67799 -0.50124 Alpha occ. eigenvalues -- -0.43327 -0.41891 -0.32942 -0.26493 Alpha virt. eigenvalues -- 0.07706 0.13104 0.16702 0.17527 0.20619 Alpha virt. eigenvalues -- 0.53165 0.55958 0.57161 0.76383 0.83187 Alpha virt. eigenvalues -- 0.84336 0.88115 0.94310 0.96509 1.00998 Alpha virt. eigenvalues -- 1.06735 1.36343 1.40244 1.52372 1.59041 Alpha virt. eigenvalues -- 1.81391 1.92412 1.98392 2.03899 2.05894 Alpha virt. eigenvalues -- 2.06656 2.33321 2.37273 2.54626 2.58204 Alpha virt. eigenvalues -- 2.66914 2.69657 2.78808 2.84839 2.97343 Alpha virt. eigenvalues -- 3.15637 3.35570 3.41208 3.51579 3.84018 Alpha virt. eigenvalues -- 4.40851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14032 -10.22504 -1.01058 -0.67799 -0.50124 1 1 C 1S 0.00001 0.99292 -0.07445 -0.18046 0.02598 2 2S 0.00023 0.04881 0.14153 0.36653 -0.04959 3 2PX 0.00008 -0.00004 -0.00620 0.02259 0.18948 4 2PY -0.00035 -0.00055 -0.10455 0.06203 -0.25174 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00156 -0.01345 0.04856 0.31820 -0.05786 7 3PX -0.00043 -0.00010 -0.00827 -0.00071 0.08498 8 3PY 0.00084 -0.00046 0.00431 0.02953 -0.08802 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.00900 -0.01067 -0.00639 -0.00334 11 4YY 0.00029 -0.00884 0.01866 -0.01362 0.02323 12 4ZZ 0.00007 -0.00902 -0.01190 -0.00780 -0.01433 13 4XY -0.00002 0.00002 0.00293 -0.00328 -0.00696 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00011 -0.00018 0.02690 0.14486 0.02753 17 2S 0.00021 0.00262 0.00883 0.05104 0.01578 18 3PX 0.00004 0.00010 -0.00402 -0.01211 0.00143 19 3PY 0.00006 0.00006 -0.00247 -0.00241 -0.00428 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00002 -0.00018 0.02575 0.13451 -0.11941 22 2S -0.00006 0.00256 0.00226 0.04373 -0.07691 23 3PX 0.00001 -0.00004 0.00205 0.00565 0.00000 24 3PY 0.00003 0.00006 -0.00287 -0.00375 -0.00066 25 3PZ 0.00005 0.00009 -0.00336 -0.00986 0.00584 26 4 H 1S 0.00002 -0.00018 0.02575 0.13451 -0.11941 27 2S -0.00006 0.00256 0.00226 0.04373 -0.07691 28 3PX 0.00001 -0.00004 0.00205 0.00565 0.00000 29 3PY 0.00003 0.00006 -0.00287 -0.00375 -0.00066 30 3PZ -0.00005 -0.00009 0.00336 0.00986 -0.00584 31 5 O 1S 0.99282 -0.00010 -0.20340 0.06005 -0.03947 32 2S 0.02609 -0.00012 0.44920 -0.13740 0.09216 33 2PX -0.00099 0.00001 -0.08789 0.11182 0.34449 34 2PY 0.00052 -0.00012 0.07137 0.17326 0.25030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01108 0.00159 0.42661 -0.16859 0.14669 37 3PX -0.00002 0.00028 -0.02890 0.04540 0.17515 38 3PY 0.00022 0.00001 0.04272 0.07882 0.11069 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00771 -0.00017 -0.00063 -0.00800 -0.02081 41 4YY -0.00797 -0.00076 0.00875 0.01753 0.01173 42 4ZZ -0.00787 0.00002 -0.00997 0.00059 0.00150 43 4XY 0.00007 -0.00001 -0.00138 -0.00387 0.00391 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00022 0.00011 0.14306 -0.12500 -0.21191 47 2S -0.00122 0.00047 0.01627 -0.04635 -0.13753 48 3PX -0.00024 0.00008 0.02124 -0.01321 -0.01194 49 3PY -0.00013 0.00020 0.00912 -0.00083 -0.00075 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.43327 -0.41891 -0.32942 -0.26493 0.07706 1 1 C 1S 0.00000 -0.00543 0.01363 0.00000 0.03387 2 2S 0.00000 0.01119 -0.03358 0.00000 -0.03544 3 2PX 0.00000 -0.33235 -0.25689 0.00000 0.03136 4 2PY 0.00000 -0.24134 0.14330 0.00000 -0.20398 5 2PZ 0.42016 0.00000 0.00000 -0.17875 0.00000 6 3S 0.00000 0.02231 -0.03258 0.00000 -0.64335 7 3PX 0.00000 -0.16441 -0.07542 0.00000 0.02172 8 3PY 0.00000 -0.09619 0.04286 0.00000 -0.57573 9 3PZ 0.17323 0.00000 0.00000 -0.02245 0.00000 10 4XX 0.00000 -0.02112 -0.00915 0.00000 0.01690 11 4YY 0.00000 0.01950 -0.00405 0.00000 -0.00703 12 4ZZ 0.00000 0.00052 0.01518 0.00000 0.01069 13 4XY 0.00000 -0.00378 -0.02453 0.00000 -0.00625 14 4XZ -0.01554 0.00000 0.00000 0.01006 0.00000 15 4YZ 0.00406 0.00000 0.00000 -0.03279 0.00000 16 2 H 1S 0.00000 -0.23670 -0.17712 0.00000 0.00750 17 2S 0.00000 -0.18682 -0.18524 0.00000 0.31414 18 3PX 0.00000 0.00625 0.00364 0.00000 0.00401 19 3PY 0.00000 0.00051 0.00301 0.00000 -0.00776 20 3PZ 0.00779 0.00000 0.00000 -0.00486 0.00000 21 3 H 1S 0.20307 0.03695 0.11390 -0.14857 0.00824 22 2S 0.17208 0.02411 0.13837 -0.19829 0.46973 23 3PX 0.00490 -0.00471 -0.00352 -0.00313 -0.00409 24 3PY -0.00513 -0.00435 0.00101 -0.00003 -0.00559 25 3PZ -0.00227 -0.00174 -0.00533 0.00115 0.00306 26 4 H 1S -0.20307 0.03695 0.11390 0.14857 0.00824 27 2S -0.17208 0.02411 0.13837 0.19829 0.46973 28 3PX -0.00490 -0.00471 -0.00352 0.00313 -0.00409 29 3PY 0.00513 -0.00435 0.00101 0.00003 -0.00559 30 3PZ -0.00227 0.00174 0.00533 0.00115 -0.00306 31 5 O 1S 0.00000 0.03131 -0.06665 0.00000 0.09013 32 2S 0.00000 -0.05803 0.12995 0.00000 -0.11259 33 2PX 0.00000 -0.09461 0.39879 0.00000 0.25046 34 2PY 0.00000 0.35232 -0.24076 0.00000 -0.01413 35 2PZ 0.25642 0.00000 0.00000 0.59487 0.00000 36 3S 0.00000 -0.14065 0.32712 0.00000 -1.11893 37 3PX 0.00000 -0.06344 0.26575 0.00000 0.44736 38 3PY 0.00000 0.20073 -0.17057 0.00000 -0.04136 39 3PZ 0.16208 0.00000 0.00000 0.45629 0.00000 40 4XX 0.00000 0.00148 -0.02935 0.00000 0.02794 41 4YY 0.00000 0.01375 -0.01052 0.00000 0.03560 42 4ZZ 0.00000 0.00106 -0.00012 0.00000 0.04788 43 4XY 0.00000 -0.02310 0.01000 0.00000 0.00703 44 4XZ -0.00960 0.00000 0.00000 -0.01953 0.00000 45 4YZ 0.01524 0.00000 0.00000 0.01030 0.00000 46 6 H 1S 0.00000 -0.04499 -0.15221 0.00000 0.11132 47 2S 0.00000 -0.04684 -0.12187 0.00000 1.21515 48 3PX 0.00000 -0.00650 0.00110 0.00000 -0.00674 49 3PY 0.00000 0.01144 -0.01030 0.00000 -0.00018 50 3PZ 0.00855 0.00000 0.00000 0.01974 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.13104 0.16702 0.17527 0.20619 0.53165 1 1 C 1S -0.15487 -0.01282 0.00000 0.05890 -0.03256 2 2S 0.21297 0.01078 0.00000 -0.08870 0.36910 3 2PX -0.00540 -0.41516 0.00000 -0.09849 0.08830 4 2PY 0.06617 -0.08408 0.00000 0.30984 -0.94010 5 2PZ 0.00000 0.00000 -0.45775 0.00000 0.00000 6 3S 2.39421 0.09429 0.00000 -0.69821 -0.46573 7 3PX 0.00687 -1.25691 0.00000 -0.45849 -0.24171 8 3PY 0.17146 -0.35179 0.00000 1.30736 1.48315 9 3PZ 0.00000 0.00000 -1.30256 0.00000 0.00000 10 4XX -0.00646 0.02141 0.00000 -0.00961 0.04249 11 4YY -0.01809 -0.01249 0.00000 0.02748 -0.05535 12 4ZZ -0.01207 -0.00922 0.00000 -0.02545 0.00835 13 4XY -0.00307 0.00768 0.00000 -0.00373 0.00859 14 4XZ 0.00000 0.00000 -0.01585 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00361 0.00000 0.00000 16 2 H 1S -0.02291 0.11371 0.00000 -0.01780 0.02081 17 2S -1.05296 1.74936 0.00000 0.48444 -0.02313 18 3PX -0.00361 0.00501 0.00000 -0.00305 0.00500 19 3PY -0.00330 -0.00122 0.00000 0.01010 -0.01059 20 3PZ 0.00000 0.00000 -0.01324 0.00000 0.00000 21 3 H 1S -0.02672 -0.04197 0.07143 -0.06163 -0.14362 22 2S -1.08974 -0.71548 1.50911 -0.43562 -0.12220 23 3PX 0.00040 -0.00871 -0.00784 -0.00139 -0.01374 24 3PY -0.00357 -0.00530 0.00294 0.01381 -0.00583 25 3PZ -0.00424 -0.00485 -0.00011 -0.00768 0.01025 26 4 H 1S -0.02672 -0.04197 -0.07143 -0.06163 -0.14362 27 2S -1.08974 -0.71548 -1.50911 -0.43562 -0.12220 28 3PX 0.00040 -0.00871 0.00784 -0.00139 -0.01374 29 3PY -0.00357 -0.00530 -0.00294 0.01381 -0.00583 30 3PZ 0.00424 0.00485 -0.00011 0.00768 -0.01025 31 5 O 1S 0.05177 0.00938 0.00000 -0.04560 0.00582 32 2S -0.04318 -0.01849 0.00000 0.06015 -0.16723 33 2PX 0.11917 0.01886 0.00000 0.18366 0.05291 34 2PY -0.10025 -0.14467 0.00000 0.36347 -0.28983 35 2PZ 0.00000 0.00000 0.10483 0.00000 0.00000 36 3S -0.71684 -0.13484 0.00000 0.62752 0.83084 37 3PX 0.19293 0.09283 0.00000 0.37121 0.01939 38 3PY -0.22999 -0.24866 0.00000 0.80120 0.24359 39 3PZ 0.00000 0.00000 0.23356 0.00000 0.00000 40 4XX 0.02388 0.00055 0.00000 -0.02408 -0.09067 41 4YY 0.03433 -0.00242 0.00000 0.00007 0.11063 42 4ZZ 0.02819 -0.00080 0.00000 -0.02095 -0.08621 43 4XY 0.00782 -0.01148 0.00000 -0.00963 0.00972 44 4XZ 0.00000 0.00000 -0.01311 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00957 0.00000 0.00000 46 6 H 1S 0.05604 -0.04447 0.00000 0.06133 -0.08935 47 2S 0.51277 -0.28369 0.00000 0.88765 0.25535 48 3PX -0.00542 0.00145 0.00000 -0.00049 0.01506 49 3PY -0.00721 0.00624 0.00000 0.00774 -0.03642 50 3PZ 0.00000 0.00000 0.00708 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.55958 0.57161 0.76383 0.83187 0.84336 1 1 C 1S -0.00695 0.00000 0.00669 0.00000 -0.02001 2 2S 0.08538 0.00000 -0.00032 0.00000 0.04465 3 2PX -0.73326 0.00000 0.38505 0.00000 0.59160 4 2PY -0.19121 0.00000 -0.10359 0.00000 -0.03096 5 2PZ 0.00000 -0.72006 0.00000 0.75750 0.00000 6 3S -0.05493 0.00000 -0.14975 0.00000 0.10797 7 3PX 1.68247 0.00000 -0.88523 0.00000 -1.20699 8 3PY 0.24748 0.00000 0.05704 0.00000 0.13588 9 3PZ 0.00000 1.72660 0.00000 -1.48158 0.00000 10 4XX -0.06652 0.00000 -0.02551 0.00000 -0.16569 11 4YY 0.01290 0.00000 -0.06390 0.00000 0.05674 12 4ZZ 0.07052 0.00000 0.08072 0.00000 0.08555 13 4XY -0.02134 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0.00000 0.00000 46 6 H 1S -0.00002 -0.00107 0.00000 0.00000 0.00000 47 2S -0.00049 -0.00379 -0.00001 -0.00002 -0.00001 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 O 1S 2.07531 32 2S -0.04105 0.50017 33 2PX 0.00000 0.00000 0.61377 34 2PY 0.00000 0.00000 0.00000 0.55972 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.83923 36 3S -0.03944 0.42653 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.18048 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15667 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.31394 40 4XX -0.00035 -0.00569 0.00000 0.00000 0.00000 41 4YY -0.00053 0.00025 0.00000 0.00000 0.00000 42 4ZZ -0.00039 -0.00515 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00131 0.02180 0.08414 0.00754 0.00000 47 2S 0.00065 -0.00918 0.02765 0.00256 0.00000 48 3PX -0.00054 0.00684 0.00425 0.00190 0.00000 49 3PY -0.00003 0.00043 0.00191 0.00125 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00389 36 37 38 39 40 36 3S 0.71770 37 3PX 0.00000 0.21644 38 3PY 0.00000 0.00000 0.17935 39 3PZ 0.00000 0.00000 0.00000 0.46893 40 4XX -0.01659 0.00000 0.00000 0.00000 0.00284 41 4YY -0.00415 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00616 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00640 0.09378 0.00364 0.00000 0.01001 47 2S -0.05267 0.05151 0.00200 0.00000 0.00623 48 3PX 0.00536 0.00044 0.00068 0.00000 0.00020 49 3PY -0.00017 0.00090 0.00204 0.00000 0.00016 50 3PZ 0.00000 0.00000 0.00000 0.00571 0.00000 41 42 43 44 45 41 4YY 0.00177 42 4ZZ 0.00001 0.00033 43 4XY 0.00000 0.00000 0.00133 44 4XZ 0.00000 0.00000 0.00000 0.00095 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 6 H 1S -0.00098 -0.00061 -0.00040 0.00000 0.00000 47 2S -0.00132 -0.00033 -0.00004 0.00000 0.00000 48 3PX -0.00012 -0.00008 0.00006 0.00000 0.00000 49 3PY -0.00004 -0.00001 0.00020 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00035 -0.00008 46 47 48 49 50 46 6 H 1S 0.21238 47 2S 0.07626 0.07675 48 3PX 0.00000 0.00000 0.00162 49 3PY 0.00000 0.00000 0.00000 0.00064 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.69464 3 2PX 0.74404 4 2PY 0.57781 5 2PZ 0.73029 6 3S 0.53998 7 3PX 0.34047 8 3PY 0.13542 9 3PZ 0.30272 10 4XX -0.00856 11 4YY 0.00377 12 4ZZ -0.01118 13 4XY 0.01069 14 4XZ 0.00541 15 4YZ 0.01669 16 2 H 1S 0.53651 17 2S 0.33152 18 3PX 0.00707 19 3PY 0.00161 20 3PZ 0.00248 21 3 H 1S 0.53816 22 2S 0.36104 23 3PX 0.00325 24 3PY 0.00235 25 3PZ 0.00574 26 4 H 1S 0.53816 27 2S 0.36104 28 3PX 0.00325 29 3PY 0.00235 30 3PZ 0.00574 31 5 O 1S 1.99253 32 2S 0.89769 33 2PX 0.91292 34 2PY 0.84324 35 2PZ 1.16040 36 3S 0.97242 37 3PX 0.52494 38 3PY 0.45814 39 3PZ 0.76681 40 4XX -0.00362 41 4YY 0.01045 42 4ZZ -0.01267 43 4XY 0.00438 44 4XZ 0.00119 45 4YZ 0.00302 46 6 H 1S 0.50009 47 2S 0.15478 48 3PX 0.02009 49 3PY 0.00823 50 3PZ 0.01076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700903 0.397023 0.374562 0.374562 0.260249 -0.033352 2 H 0.397023 0.588788 -0.038002 -0.038002 -0.037633 0.007020 3 H 0.374562 -0.038002 0.668291 -0.052421 -0.036335 -0.005557 4 H 0.374562 -0.038002 -0.052421 0.668291 -0.036335 -0.005557 5 O 0.260249 -0.037633 -0.036335 -0.036335 8.095339 0.286558 6 H -0.033352 0.007020 -0.005557 -0.005557 0.286558 0.444830 Mulliken charges: 1 1 C -0.073946 2 H 0.120805 3 H 0.089462 4 H 0.089462 5 O -0.531843 6 H 0.306059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225784 5 O -0.225784 Electronic spatial extent (au): = 84.0278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4120 Y= 0.8795 Z= 0.0000 Tot= 1.6635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5747 YY= -12.9880 ZZ= -13.5513 XY= 2.0931 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1299 YY= -0.2833 ZZ= -0.8466 XY= 2.0931 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1415 YYY= -4.0866 ZZZ= 0.0000 XYY= -2.1403 XXY= -2.2827 XXZ= 0.0000 XZZ= -0.5423 YZZ= -0.6222 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.6991 YYYY= -60.8231 ZZZZ= -19.1468 XXXY= 0.9939 XXXZ= 0.0000 YYYX= 1.1368 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0633 XXZZ= -6.6859 YYZZ= -13.6810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7604 N-N= 4.024589116462D+01 E-N=-3.516299320357D+02 KE= 1.147101434927D+02 Symmetry A' KE= 1.080818345853D+02 Symmetry A" KE= 6.628308907474D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140325 29.030226 2 O -10.225045 15.885203 3 O -1.010577 2.525085 4 O -0.677995 1.564125 5 O -0.501236 1.613967 6 O -0.433268 1.143858 7 O -0.418910 1.489728 8 O -0.329422 1.932583 9 O -0.264926 2.170296 10 V 0.077059 1.164610 11 V 0.131037 1.208102 12 V 0.167016 1.015467 13 V 0.175272 1.000894 14 V 0.206193 1.745371 15 V 0.531647 2.418873 16 V 0.559581 1.685766 17 V 0.571611 1.695894 18 V 0.763833 2.367170 19 V 0.831872 2.467198 20 V 0.843364 2.769373 21 V 0.881154 2.685440 22 V 0.943095 2.514807 23 V 0.965095 3.363173 24 V 1.009985 2.371491 25 V 1.067352 2.781475 26 V 1.363430 2.406111 27 V 1.402438 2.460956 28 V 1.523719 2.580367 29 V 1.590412 2.566678 30 V 1.813909 2.847545 31 V 1.924124 2.992457 32 V 1.983923 3.582245 33 V 2.038990 2.838010 34 V 2.058936 3.175627 35 V 2.066564 3.099529 36 V 2.333211 3.543305 37 V 2.372731 3.294790 38 V 2.546257 3.502910 39 V 2.582042 3.817821 40 V 2.669137 3.631603 41 V 2.696566 3.703706 42 V 2.788079 4.281097 43 V 2.848389 3.869409 44 V 2.973426 4.144383 45 V 3.156373 4.852487 46 V 3.355704 5.598657 47 V 3.412084 5.040434 48 V 3.515788 5.991289 49 V 3.840182 9.183418 50 V 4.408512 9.873887 Total kinetic energy from orbitals= 1.147101434927D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 7784 in NPA, 10201 in NBO ( 268435216 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.11744 2 C 1 S Val( 2S) 1.09927 -0.26868 3 C 1 S Ryd( 3S) 0.00203 1.04705 4 C 1 S Ryd( 4S) 0.00005 4.26700 5 C 1 px Val( 2p) 1.23200 -0.08563 6 C 1 px Ryd( 3p) 0.00097 0.58329 7 C 1 py Val( 2p) 0.76331 -0.06072 8 C 1 py Ryd( 3p) 0.00301 0.55543 9 C 1 pz Val( 2p) 1.21060 -0.07892 10 C 1 pz Ryd( 3p) 0.00012 0.60246 11 C 1 dxy Ryd( 3d) 0.00125 2.20887 12 C 1 dxz Ryd( 3d) 0.00051 2.28935 13 C 1 dyz Ryd( 3d) 0.00191 2.24450 14 C 1 dx2y2 Ryd( 3d) 0.00158 2.35711 15 C 1 dz2 Ryd( 3d) 0.00080 2.34215 16 H 2 S Val( 1S) 0.78375 0.08074 17 H 2 S Ryd( 2S) 0.00082 0.62532 18 H 2 px Ryd( 2p) 0.00040 2.94549 19 H 2 py Ryd( 2p) 0.00007 2.32981 20 H 2 pz Ryd( 2p) 0.00011 2.31033 21 H 3 S Val( 1S) 0.80974 0.06105 22 H 3 S Ryd( 2S) 0.00150 0.62870 23 H 3 px Ryd( 2p) 0.00016 2.43373 24 H 3 py Ryd( 2p) 0.00011 2.37897 25 H 3 pz Ryd( 2p) 0.00034 2.74952 26 H 4 S Val( 1S) 0.80974 0.06105 27 H 4 S Ryd( 2S) 0.00150 0.62870 28 H 4 px Ryd( 2p) 0.00016 2.43373 29 H 4 py Ryd( 2p) 0.00011 2.37897 30 H 4 pz Ryd( 2p) 0.00034 2.74952 31 O 5 S Cor( 1S) 1.99985 -18.96227 32 O 5 S Val( 2S) 1.69398 -0.86688 33 O 5 S Ryd( 3S) 0.00137 1.56437 34 O 5 S Ryd( 4S) 0.00001 3.71885 35 O 5 px Val( 2p) 1.61899 -0.27084 36 O 5 px Ryd( 3p) 0.00161 1.07558 37 O 5 py Val( 2p) 1.46280 -0.26932 38 O 5 py Ryd( 3p) 0.00209 1.02874 39 O 5 pz Val( 2p) 1.95833 -0.27987 40 O 5 pz Ryd( 3p) 0.00206 0.97722 41 O 5 dxy Ryd( 3d) 0.00145 2.21662 42 O 5 dxz Ryd( 3d) 0.00130 1.94805 43 O 5 dyz Ryd( 3d) 0.00072 2.00098 44 O 5 dx2y2 Ryd( 3d) 0.00131 2.71305 45 O 5 dz2 Ryd( 3d) 0.00118 2.21156 46 H 6 S Val( 1S) 0.52282 0.14729 47 H 6 S Ryd( 2S) 0.00159 0.62536 48 H 6 px Ryd( 2p) 0.00112 3.00564 49 H 6 py Ryd( 2p) 0.00060 2.42836 50 H 6 pz Ryd( 2p) 0.00107 2.29449 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31691 1.99949 4.30518 0.01224 6.31691 H 2 0.21487 0.00000 0.78375 0.00139 0.78513 H 3 0.18814 0.00000 0.80974 0.00211 0.81186 H 4 0.18814 0.00000 0.80974 0.00211 0.81186 O 5 -0.74705 1.99985 6.73411 0.01309 8.74705 H 6 0.47280 0.00000 0.52282 0.00438 0.52720 ======================================================================= * Total * 0.00000 3.99934 13.96534 0.03532 18.00000 Natural Population -------------------------------------------------------- Core 3.99934 ( 99.9834% of 4) Valence 13.96534 ( 99.7525% of 14) Natural Minimal Basis 17.96468 ( 99.8038% of 18) Natural Rydberg Basis 0.03532 ( 0.1962% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.21)3d( 0.01) H 2 1S( 0.78) H 3 1S( 0.81) H 4 1S( 0.81) O 5 [core]2S( 1.69)2p( 5.04)3p( 0.01)3d( 0.01) H 6 1S( 0.52) 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 17.92144 0.07856 2 5 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99933 ( 99.983% of 4) Valence Lewis 13.92210 ( 99.444% of 14) ================== ============================ Total Lewis 17.92144 ( 99.564% of 18) ----------------------------------------------------- Valence non-Lewis 0.06286 ( 0.349% of 18) Rydberg non-Lewis 0.01570 ( 0.087% of 18) ================== ============================ Total non-Lewis 0.07856 ( 0.436% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99197) BD ( 1) C 1 - H 2 ( 61.01%) 0.7811* C 1 s( 25.72%)p 2.88( 74.22%)d 0.00( 0.06%) -0.0001 0.5072 0.0036 0.0000 0.8305 -0.0112 0.2284 -0.0069 0.0000 0.0000 0.0110 0.0000 0.0000 0.0195 -0.0099 ( 38.99%) 0.6244* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 -0.0207 -0.0065 0.0000 2. (1.99819) BD ( 1) C 1 - H 3 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 -0.3920 0.0072 0.2906 0.0034 0.7068 -0.0055 -0.0071 -0.0146 0.0140 0.0032 0.0118 ( 39.88%) 0.6315* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 0.0086 -0.0085 -0.0179 3. (1.99819) BD ( 1) C 1 - H 4 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 -0.3920 0.0072 0.2906 0.0034 -0.7068 0.0055 -0.0071 0.0146 -0.0140 0.0032 0.0118 ( 39.88%) 0.6315* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 0.0086 -0.0085 0.0179 4. (1.99880) BD ( 1) C 1 - O 5 ( 33.62%) 0.5799* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.0436 0.0125 -0.8787 -0.0512 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0383 -0.0228 ( 66.38%) 0.8147* O 5 s( 29.08%)p 2.43( 70.82%)d 0.00( 0.10%) 0.0000 0.5391 -0.0161 0.0011 -0.0230 0.0104 0.8412 0.0044 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0185 -0.0200 5. (1.99066) BD ( 1) O 5 - H 6 ( 73.92%) 0.8598* O 5 s( 20.07%)p 3.98( 79.85%)d 0.00( 0.08%) 0.0001 -0.4476 0.0173 0.0008 0.8372 0.0166 0.3097 0.0368 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0225 0.0185 ( 26.08%) 0.5107* H 6 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0031 -0.0410 -0.0140 0.0000 6. (1.99948) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98356) LP ( 1) O 5 s( 50.88%)p 0.96( 49.06%)d 0.00( 0.06%) 0.0000 0.7131 0.0163 -0.0002 0.5438 -0.0089 -0.4413 0.0025 0.0000 0.0000 0.0222 0.0000 0.0000 -0.0073 0.0078 9. (1.96073) LP ( 2) O 5 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 0.0000 0.0000 0.9994 -0.0155 0.0000 -0.0257 0.0180 0.0000 0.0000 10. (0.00213) RY*( 1) C 1 s( 14.41%)p 4.91( 70.73%)d 1.03( 14.86%) 0.0000 0.0234 0.3550 -0.1325 0.0049 -0.4669 -0.0538 0.6974 0.0000 0.0000 -0.3820 0.0000 0.0000 -0.0483 0.0173 11. (0.00167) RY*( 2) C 1 s( 0.00%)p 1.00( 2.15%)d45.60( 97.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 0.1453 0.0000 -0.0233 0.9889 0.0000 0.0000 12. (0.00108) RY*( 3) C 1 s( 0.81%)p22.01( 17.85%)d99.99( 81.34%) 0.0000 -0.0111 0.0795 0.0407 0.0183 0.2480 0.0255 -0.3406 0.0000 0.0000 -0.8283 0.0000 0.0000 -0.3495 -0.0711 13. (0.00004) RY*( 4) C 1 s( 14.68%)p 5.66( 83.08%)d 0.15( 2.24%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 97.89%)d 0.02( 2.11%) 15. (0.00000) RY*( 6) C 1 s( 75.22%)p 0.27( 20.39%)d 0.06( 4.39%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8) C 1 s( 94.55%)p 0.06( 5.44%)d 0.00( 0.01%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 2.11%)d46.45( 97.89%) 19. (0.00000) RY*(10) C 1 s( 0.15%)p 5.59( 0.86%)d99.99( 98.98%) 20. (0.00083) RY*( 1) H 2 s( 98.92%)p 0.01( 1.08%) 0.0002 0.9946 0.1037 -0.0055 0.0000 21. (0.00011) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00005) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%) 23. (0.00002) RY*( 4) H 2 s( 0.61%)p99.99( 99.39%) 24. (0.00155) RY*( 1) H 3 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.0246 -0.1195 0.0942 25. (0.00012) RY*( 2) H 3 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 -0.8113 0.2714 -0.5142 26. (0.00006) RY*( 3) H 3 s( 1.99%)p49.14( 98.01%) 27. (0.00001) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 28. (0.00155) RY*( 1) H 4 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.0246 -0.1195 -0.0942 29. (0.00012) RY*( 2) H 4 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 -0.8113 0.2714 0.5142 30. (0.00006) RY*( 3) H 4 s( 1.99%)p49.14( 98.01%) 31. (0.00001) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 32. (0.00168) RY*( 1) O 5 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.9737 0.0000 -0.0304 0.2254 0.0000 0.0000 33. (0.00116) RY*( 2) O 5 s( 4.84%)p16.06( 77.79%)d 3.59( 17.36%) 0.0000 0.0008 0.2191 0.0202 -0.0036 -0.8582 0.0078 0.2034 0.0000 0.0000 -0.3845 0.0000 0.0000 -0.0817 0.1382 34. (0.00004) RY*( 3) O 5 s( 15.50%)p 5.00( 77.56%)d 0.45( 6.94%) 35. (0.00000) RY*( 4) O 5 s( 98.77%)p 0.01( 1.13%)d 0.00( 0.10%) 36. (0.00001) RY*( 5) O 5 s( 79.00%)p 0.27( 20.99%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 5 s( 0.73%)p20.04( 14.58%)d99.99( 84.69%) 38. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 39. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 5.12%)d18.54( 94.88%) 40. (0.00000) RY*( 9) O 5 s( 0.44%)p12.07( 5.30%)d99.99( 94.26%) 41. (0.00000) RY*(10) O 5 s( 0.69%)p 4.26( 2.92%)d99.99( 96.39%) 42. (0.00165) RY*( 1) H 6 s( 96.81%)p 0.03( 3.19%) 0.0106 0.9839 -0.1771 -0.0226 0.0000 43. (0.00107) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00070) RY*( 3) H 6 s( 0.51%)p99.99( 99.49%) -0.0083 0.0706 0.5017 -0.8621 0.0000 45. (0.00000) RY*( 4) H 6 s( 2.87%)p33.86( 97.13%) 46. (0.01211) BD*( 1) C 1 - H 2 ( 38.99%) 0.6244* C 1 s( 25.72%)p 2.88( 74.22%)d 0.00( 0.06%) 0.0001 -0.5072 -0.0036 0.0000 -0.8305 0.0112 -0.2284 0.0069 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0195 0.0099 ( 61.01%) -0.7811* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 0.0207 0.0065 0.0000 47. (0.02194) BD*( 1) C 1 - H 3 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 0.3920 -0.0072 -0.2906 -0.0034 -0.7068 0.0055 0.0071 0.0146 -0.0140 -0.0032 -0.0118 ( 60.12%) -0.7754* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 -0.0086 0.0085 0.0179 48. (0.02194) BD*( 1) C 1 - H 4 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 0.3920 -0.0072 -0.2906 -0.0034 0.7068 -0.0055 0.0071 -0.0146 0.0140 -0.0032 -0.0118 ( 60.12%) -0.7754* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 -0.0086 0.0085 -0.0179 49. (0.00069) BD*( 1) C 1 - O 5 ( 66.38%) 0.8147* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.0436 0.0125 -0.8787 -0.0512 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0383 -0.0228 ( 33.62%) -0.5799* O 5 s( 29.08%)p 2.43( 70.82%)d 0.00( 0.10%) 0.0000 0.5391 -0.0161 0.0011 -0.0230 0.0104 0.8412 0.0044 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0185 -0.0200 50. (0.00618) BD*( 1) O 5 - H 6 ( 26.08%) 0.5107* O 5 s( 20.07%)p 3.98( 79.85%)d 0.00( 0.08%) -0.0001 0.4476 -0.0173 -0.0008 -0.8372 -0.0166 -0.3097 -0.0368 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0225 -0.0185 ( 73.92%) -0.8598* H 6 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0031 0.0410 0.0140 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 16.9 90.0 15.1 1.8 -- -- -- 2. BD ( 1) C 1 - H 3 35.9 138.5 34.6 142.6 2.7 -- -- -- 3. BD ( 1) C 1 - H 4 144.1 138.5 145.4 142.6 2.7 -- -- -- 4. BD ( 1) C 1 - O 5 90.0 270.0 90.0 268.1 1.9 -- -- -- 5. BD ( 1) O 5 - H 6 90.0 197.7 90.0 202.1 4.3 -- -- -- 8. LP ( 1) O 5 -- -- 90.0 320.6 -- -- -- -- 9. LP ( 2) O 5 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 33. RY*( 2) O 5 0.71 1.76 0.032 1. BD ( 1) C 1 - H 2 / 50. BD*( 1) O 5 - H 6 2.67 0.97 0.046 2. BD ( 1) C 1 - H 3 / 32. RY*( 1) O 5 0.70 1.51 0.029 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) O 5 0.70 1.51 0.029 5. BD ( 1) O 5 - H 6 / 12. RY*( 3) C 1 1.04 2.67 0.047 5. BD ( 1) O 5 - H 6 / 46. BD*( 1) C 1 - H 2 2.63 1.16 0.049 6. CR ( 1) C 1 / 49. BD*( 1) C 1 - O 5 1.01 10.42 0.092 7. CR ( 1) O 5 / 10. RY*( 1) C 1 1.23 19.90 0.140 8. LP ( 1) O 5 / 10. RY*( 1) C 1 2.10 1.52 0.051 8. LP ( 1) O 5 / 42. RY*( 1) H 6 0.56 1.35 0.025 8. LP ( 1) O 5 / 44. RY*( 3) H 6 0.78 2.97 0.043 8. LP ( 1) O 5 / 46. BD*( 1) C 1 - H 2 1.53 1.05 0.036 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 1.24 1.03 0.032 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 1.24 1.03 0.032 9. LP ( 2) O 5 / 11. RY*( 2) C 1 1.26 2.50 0.051 9. LP ( 2) O 5 / 43. RY*( 2) H 6 1.90 2.58 0.063 9. LP ( 2) O 5 / 47. BD*( 1) C 1 - H 3 6.40 0.73 0.061 9. LP ( 2) O 5 / 48. BD*( 1) C 1 - H 4 6.40 0.73 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4O) 1. BD ( 1) C 1 - H 2 1.99197 -0.50625 50(v),33(v) 2. BD ( 1) C 1 - H 3 1.99819 -0.51006 32(v) 3. BD ( 1) C 1 - H 4 1.99819 -0.51006 32(v) 4. BD ( 1) C 1 - O 5 1.99880 -0.79579 5. BD ( 1) O 5 - H 6 1.99066 -0.69304 46(v),12(v) 6. CR ( 1) C 1 1.99948 -10.11726 49(g) 7. CR ( 1) O 5 1.99985 -18.96235 10(v) 8. LP ( 1) O 5 1.98356 -0.58888 10(v),46(v),47(v),48(v) 44(v),42(v) 9. LP ( 2) O 5 1.96073 -0.28124 47(v),48(v),43(v),11(v) 10. RY*( 1) C 1 0.00213 0.93556 11. RY*( 2) C 1 0.00167 2.21834 12. RY*( 3) C 1 0.00108 1.98094 13. RY*( 4) C 1 0.00004 0.74075 14. RY*( 5) C 1 0.00000 0.63769 15. RY*( 6) C 1 0.00000 1.11586 16. RY*( 7) C 1 0.00000 2.27429 17. RY*( 8) C 1 0.00000 4.00172 18. RY*( 9) C 1 0.00000 2.21826 19. RY*( 10) C 1 0.00000 2.34231 20. RY*( 1) H 2 0.00083 0.62712 21. RY*( 2) H 2 0.00011 2.31033 22. RY*( 3) H 2 0.00005 2.38080 23. RY*( 4) H 2 0.00002 2.88715 24. RY*( 1) H 3 0.00155 0.65872 25. RY*( 2) H 3 0.00012 2.30117 26. RY*( 3) H 3 0.00006 2.28957 27. RY*( 4) H 3 0.00001 2.93486 28. RY*( 1) H 4 0.00155 0.65872 29. RY*( 2) H 4 0.00012 2.30117 30. RY*( 3) H 4 0.00006 2.28957 31. RY*( 4) H 4 0.00001 2.93486 32. RY*( 1) O 5 0.00168 1.00418 33. RY*( 2) O 5 0.00116 1.25497 34. RY*( 3) O 5 0.00004 1.20835 35. RY*( 4) O 5 0.00000 3.70399 36. RY*( 5) O 5 0.00001 1.43644 37. RY*( 6) O 5 0.00000 2.06224 38. RY*( 7) O 5 0.00000 1.94757 39. RY*( 8) O 5 0.00000 1.97586 40. RY*( 9) O 5 0.00000 2.65605 41. RY*( 10) O 5 0.00000 2.20032 42. RY*( 1) H 6 0.00165 0.75631 43. RY*( 2) H 6 0.00107 2.29449 44. RY*( 3) H 6 0.00070 2.38611 45. RY*( 4) H 6 0.00000 2.89808 46. BD*( 1) C 1 - H 2 0.01211 0.46593 47. BD*( 1) C 1 - H 3 0.02194 0.44582 48. BD*( 1) C 1 - H 4 0.02194 0.44582 49. BD*( 1) C 1 - O 5 0.00069 0.30257 50. BD*( 1) O 5 - H 6 0.00618 0.46844 ------------------------------- Total Lewis 17.92144 ( 99.5635%) Valence non-Lewis 0.06286 ( 0.3492%) Rydberg non-Lewis 0.01570 ( 0.0872%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RB3LYP|6-31G(d,p)|C1H4O1|YTL115|29 -Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Title Card Required||0,1|C,0.6515149667,0 .0368925552,0.|H,1.1033223322,-0.9583721635,0.|H,1.011641791,0.5718491 817,0.891822797|H,1.011641791,0.5718491817,-0.891822797|O,-0.754422667 9,-0.1484979568,0.|H,-1.166131763,0.7244933017,0.||Version=EM64W-G09Re vD.01|State=1-A'|HF=-115.7239642|RMSD=3.036e-009|RMSF=1.482e-005|Dipol e=0.270428,0.5960003,0.|Quadrupole=0.2106812,0.418746,-0.6294272,-1.63 9141,0.,0.|PG=CS [SG(C1H2O1),X(H2)]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 14:49:26 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\ytl115_ch3oh_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6515149667,0.0368925552,0. H,0,1.1033223322,-0.9583721635,0. H,0,1.011641791,0.5718491817,0.891822797 H,0,1.011641791,0.5718491817,-0.891822797 O,0,-0.7544226679,-0.1484979568,0. H,0,-1.166131763,0.7244933017,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1006 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4181 calculate D2E/DX2 analytically ! ! R5 R(5,6) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.8995 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.8995 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 106.9042 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2584 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.8277 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 112.8277 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 107.7371 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 61.5464 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,6) -61.5464 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 0.651515 0.036893 0.000000 2 1 0 1.103322 -0.958372 0.000000 3 1 0 1.011642 0.571849 0.891823 4 1 0 1.011642 0.571849 -0.891823 5 8 0 -0.754423 -0.148498 0.000000 6 1 0 -1.166132 0.724493 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093015 0.000000 3 H 1.100553 1.773508 0.000000 4 H 1.100553 1.773508 1.783646 0.000000 5 O 1.418108 2.026601 2.105524 2.105524 0.000000 6 H 1.943356 2.825324 2.358251 2.358251 0.965204 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046673 0.660292 0.000000 2 1 0 1.092461 0.978110 0.000000 3 1 0 -0.436613 1.087264 0.891823 4 1 0 -0.436613 1.087264 -0.891823 5 8 0 0.046673 -0.757816 0.000000 6 1 0 -0.872650 -1.051865 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7153860 24.7783681 23.8986470 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2458911646 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.31D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 Initial guess from the checkpoint file: "H:\1styearlab\ytl115_ch3oh_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1714930. 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) = -115.723964207 A.U. after 1 cycles NFock= 1 Conv=0.38D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1687312. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 8.76D+00 1.43D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 4.36D-01 2.06D-01. 18 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 4.69D-03 1.69D-02. 18 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 3.59D-06 6.90D-04. 18 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 3.24D-09 1.41D-05. 6 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 1.64D-12 3.03D-07. 1 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 5.62D-16 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 97 with 18 vectors. Isotropic polarizability for W= 0.000000 16.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14032 -10.22504 -1.01058 -0.67799 -0.50124 Alpha occ. eigenvalues -- -0.43327 -0.41891 -0.32942 -0.26493 Alpha virt. eigenvalues -- 0.07706 0.13104 0.16702 0.17527 0.20619 Alpha virt. eigenvalues -- 0.53165 0.55958 0.57161 0.76383 0.83187 Alpha virt. eigenvalues -- 0.84336 0.88115 0.94310 0.96509 1.00998 Alpha virt. eigenvalues -- 1.06735 1.36343 1.40244 1.52372 1.59041 Alpha virt. eigenvalues -- 1.81391 1.92412 1.98392 2.03899 2.05894 Alpha virt. eigenvalues -- 2.06656 2.33321 2.37273 2.54626 2.58204 Alpha virt. eigenvalues -- 2.66914 2.69657 2.78808 2.84839 2.97343 Alpha virt. eigenvalues -- 3.15637 3.35570 3.41208 3.51579 3.84018 Alpha virt. eigenvalues -- 4.40851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14032 -10.22504 -1.01058 -0.67799 -0.50124 1 1 C 1S 0.00001 0.99292 -0.07445 -0.18046 0.02598 2 2S 0.00023 0.04881 0.14153 0.36653 -0.04959 3 2PX 0.00008 -0.00004 -0.00620 0.02259 0.18948 4 2PY -0.00035 -0.00055 -0.10455 0.06203 -0.25174 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00156 -0.01345 0.04856 0.31820 -0.05786 7 3PX -0.00043 -0.00010 -0.00827 -0.00071 0.08498 8 3PY 0.00084 -0.00046 0.00431 0.02953 -0.08802 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.00900 -0.01067 -0.00639 -0.00334 11 4YY 0.00029 -0.00884 0.01866 -0.01362 0.02323 12 4ZZ 0.00007 -0.00902 -0.01190 -0.00780 -0.01433 13 4XY -0.00002 0.00002 0.00293 -0.00328 -0.00696 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00011 -0.00018 0.02690 0.14486 0.02753 17 2S 0.00021 0.00262 0.00883 0.05104 0.01578 18 3PX 0.00004 0.00010 -0.00402 -0.01211 0.00143 19 3PY 0.00006 0.00006 -0.00247 -0.00241 -0.00428 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00002 -0.00018 0.02575 0.13451 -0.11941 22 2S -0.00006 0.00256 0.00226 0.04373 -0.07691 23 3PX 0.00001 -0.00004 0.00205 0.00565 0.00000 24 3PY 0.00003 0.00006 -0.00287 -0.00375 -0.00066 25 3PZ 0.00005 0.00009 -0.00336 -0.00986 0.00584 26 4 H 1S 0.00002 -0.00018 0.02575 0.13451 -0.11941 27 2S -0.00006 0.00256 0.00226 0.04373 -0.07691 28 3PX 0.00001 -0.00004 0.00205 0.00565 0.00000 29 3PY 0.00003 0.00006 -0.00287 -0.00375 -0.00066 30 3PZ -0.00005 -0.00009 0.00336 0.00986 -0.00584 31 5 O 1S 0.99282 -0.00010 -0.20340 0.06005 -0.03947 32 2S 0.02609 -0.00012 0.44920 -0.13740 0.09216 33 2PX -0.00099 0.00001 -0.08789 0.11182 0.34449 34 2PY 0.00052 -0.00012 0.07137 0.17326 0.25030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01108 0.00159 0.42661 -0.16859 0.14669 37 3PX -0.00002 0.00028 -0.02890 0.04540 0.17515 38 3PY 0.00022 0.00001 0.04272 0.07882 0.11069 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00771 -0.00017 -0.00063 -0.00800 -0.02081 41 4YY -0.00797 -0.00076 0.00875 0.01753 0.01173 42 4ZZ -0.00787 0.00002 -0.00997 0.00059 0.00150 43 4XY 0.00007 -0.00001 -0.00138 -0.00387 0.00391 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00022 0.00011 0.14306 -0.12500 -0.21191 47 2S -0.00122 0.00047 0.01627 -0.04635 -0.13753 48 3PX -0.00024 0.00008 0.02124 -0.01321 -0.01194 49 3PY -0.00013 0.00020 0.00912 -0.00083 -0.00075 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.43327 -0.41891 -0.32942 -0.26493 0.07706 1 1 C 1S 0.00000 -0.00543 0.01363 0.00000 0.03387 2 2S 0.00000 0.01119 -0.03358 0.00000 -0.03544 3 2PX 0.00000 -0.33235 -0.25689 0.00000 0.03136 4 2PY 0.00000 -0.24134 0.14330 0.00000 -0.20398 5 2PZ 0.42016 0.00000 0.00000 -0.17875 0.00000 6 3S 0.00000 0.02231 -0.03258 0.00000 -0.64335 7 3PX 0.00000 -0.16441 -0.07542 0.00000 0.02172 8 3PY 0.00000 -0.09619 0.04286 0.00000 -0.57573 9 3PZ 0.17323 0.00000 0.00000 -0.02245 0.00000 10 4XX 0.00000 -0.02112 -0.00915 0.00000 0.01690 11 4YY 0.00000 0.01950 -0.00405 0.00000 -0.00703 12 4ZZ 0.00000 0.00052 0.01518 0.00000 0.01069 13 4XY 0.00000 -0.00378 -0.02453 0.00000 -0.00625 14 4XZ -0.01554 0.00000 0.00000 0.01006 0.00000 15 4YZ 0.00406 0.00000 0.00000 -0.03279 0.00000 16 2 H 1S 0.00000 -0.23670 -0.17712 0.00000 0.00750 17 2S 0.00000 -0.18682 -0.18524 0.00000 0.31414 18 3PX 0.00000 0.00625 0.00364 0.00000 0.00401 19 3PY 0.00000 0.00051 0.00301 0.00000 -0.00776 20 3PZ 0.00779 0.00000 0.00000 -0.00486 0.00000 21 3 H 1S 0.20307 0.03695 0.11390 -0.14857 0.00824 22 2S 0.17208 0.02411 0.13837 -0.19829 0.46973 23 3PX 0.00490 -0.00471 -0.00352 -0.00313 -0.00409 24 3PY -0.00513 -0.00435 0.00101 -0.00003 -0.00559 25 3PZ -0.00227 -0.00174 -0.00533 0.00115 0.00306 26 4 H 1S -0.20307 0.03695 0.11390 0.14857 0.00824 27 2S -0.17208 0.02411 0.13837 0.19829 0.46973 28 3PX -0.00490 -0.00471 -0.00352 0.00313 -0.00409 29 3PY 0.00513 -0.00435 0.00101 0.00003 -0.00559 30 3PZ -0.00227 0.00174 0.00533 0.00115 -0.00306 31 5 O 1S 0.00000 0.03131 -0.06665 0.00000 0.09013 32 2S 0.00000 -0.05803 0.12995 0.00000 -0.11259 33 2PX 0.00000 -0.09461 0.39879 0.00000 0.25046 34 2PY 0.00000 0.35232 -0.24076 0.00000 -0.01413 35 2PZ 0.25642 0.00000 0.00000 0.59487 0.00000 36 3S 0.00000 -0.14065 0.32712 0.00000 -1.11893 37 3PX 0.00000 -0.06344 0.26575 0.00000 0.44736 38 3PY 0.00000 0.20073 -0.17057 0.00000 -0.04136 39 3PZ 0.16208 0.00000 0.00000 0.45629 0.00000 40 4XX 0.00000 0.00148 -0.02935 0.00000 0.02794 41 4YY 0.00000 0.01375 -0.01052 0.00000 0.03560 42 4ZZ 0.00000 0.00106 -0.00012 0.00000 0.04788 43 4XY 0.00000 -0.02310 0.01000 0.00000 0.00703 44 4XZ -0.00960 0.00000 0.00000 -0.01953 0.00000 45 4YZ 0.01524 0.00000 0.00000 0.01030 0.00000 46 6 H 1S 0.00000 -0.04499 -0.15221 0.00000 0.11132 47 2S 0.00000 -0.04684 -0.12187 0.00000 1.21515 48 3PX 0.00000 -0.00650 0.00110 0.00000 -0.00674 49 3PY 0.00000 0.01144 -0.01030 0.00000 -0.00018 50 3PZ 0.00855 0.00000 0.00000 0.01974 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.13104 0.16702 0.17527 0.20619 0.53165 1 1 C 1S -0.15487 -0.01282 0.00000 0.05890 -0.03256 2 2S 0.21297 0.01078 0.00000 -0.08870 0.36910 3 2PX -0.00540 -0.41516 0.00000 -0.09849 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0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00009 0.00021 0.00000 0.00000 0.00001 31 5 O 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 32 2S -0.00002 0.00060 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00079 0.00000 0.00000 0.00000 34 2PY -0.00012 -0.00354 0.00000 0.00001 0.00000 35 2PZ -0.00011 -0.00347 0.00000 0.00000 0.00000 36 3S 0.00021 0.00931 -0.00001 -0.00002 0.00001 37 3PX -0.00063 -0.00324 -0.00001 0.00002 -0.00002 38 3PY -0.00261 -0.01238 0.00001 0.00024 -0.00003 39 3PZ -0.00325 -0.01578 -0.00002 0.00008 0.00000 40 4XX -0.00001 -0.00043 0.00000 0.00000 0.00000 41 4YY 0.00001 -0.00031 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4XY 0.00001 -0.00002 0.00000 0.00000 0.00000 44 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00005 0.00000 0.00000 0.00000 46 6 H 1S -0.00002 -0.00107 0.00000 0.00000 0.00000 47 2S -0.00049 -0.00379 -0.00001 -0.00002 -0.00001 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.22134 27 2S 0.12663 0.19299 28 3PX 0.00000 0.00000 0.00021 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 31 5 O 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 32 2S -0.00002 0.00060 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00079 0.00000 0.00000 0.00000 34 2PY -0.00012 -0.00354 0.00000 0.00001 0.00000 35 2PZ -0.00011 -0.00347 0.00000 0.00000 0.00000 36 3S 0.00021 0.00931 -0.00001 -0.00002 0.00001 37 3PX -0.00063 -0.00324 -0.00001 0.00002 -0.00002 38 3PY -0.00261 -0.01238 0.00001 0.00024 -0.00003 39 3PZ -0.00325 -0.01578 -0.00002 0.00008 0.00000 40 4XX -0.00001 -0.00043 0.00000 0.00000 0.00000 41 4YY 0.00001 -0.00031 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4XY 0.00001 -0.00002 0.00000 0.00000 0.00000 44 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00005 0.00000 0.00000 0.00000 46 6 H 1S -0.00002 -0.00107 0.00000 0.00000 0.00000 47 2S -0.00049 -0.00379 -0.00001 -0.00002 -0.00001 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 O 1S 2.07531 32 2S -0.04105 0.50017 33 2PX 0.00000 0.00000 0.61377 34 2PY 0.00000 0.00000 0.00000 0.55972 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.83923 36 3S -0.03944 0.42653 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.18048 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15667 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.31394 40 4XX -0.00035 -0.00569 0.00000 0.00000 0.00000 41 4YY -0.00053 0.00025 0.00000 0.00000 0.00000 42 4ZZ -0.00039 -0.00515 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00131 0.02180 0.08414 0.00754 0.00000 47 2S 0.00065 -0.00918 0.02765 0.00256 0.00000 48 3PX -0.00054 0.00684 0.00425 0.00190 0.00000 49 3PY -0.00003 0.00043 0.00191 0.00125 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00389 36 37 38 39 40 36 3S 0.71770 37 3PX 0.00000 0.21644 38 3PY 0.00000 0.00000 0.17935 39 3PZ 0.00000 0.00000 0.00000 0.46893 40 4XX -0.01659 0.00000 0.00000 0.00000 0.00284 41 4YY -0.00415 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00616 0.00000 0.00000 0.00000 0.00002 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00640 0.09378 0.00364 0.00000 0.01001 47 2S -0.05267 0.05151 0.00200 0.00000 0.00623 48 3PX 0.00536 0.00044 0.00068 0.00000 0.00020 49 3PY -0.00017 0.00090 0.00204 0.00000 0.00016 50 3PZ 0.00000 0.00000 0.00000 0.00571 0.00000 41 42 43 44 45 41 4YY 0.00177 42 4ZZ 0.00001 0.00033 43 4XY 0.00000 0.00000 0.00133 44 4XZ 0.00000 0.00000 0.00000 0.00095 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 6 H 1S -0.00098 -0.00061 -0.00040 0.00000 0.00000 47 2S -0.00132 -0.00033 -0.00004 0.00000 0.00000 48 3PX -0.00012 -0.00008 0.00006 0.00000 0.00000 49 3PY -0.00004 -0.00001 0.00020 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00035 -0.00008 46 47 48 49 50 46 6 H 1S 0.21238 47 2S 0.07626 0.07675 48 3PX 0.00000 0.00000 0.00162 49 3PY 0.00000 0.00000 0.00000 0.00064 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 C 1S 1.99175 2 2S 0.69464 3 2PX 0.74404 4 2PY 0.57781 5 2PZ 0.73029 6 3S 0.53998 7 3PX 0.34047 8 3PY 0.13542 9 3PZ 0.30272 10 4XX -0.00856 11 4YY 0.00377 12 4ZZ -0.01118 13 4XY 0.01069 14 4XZ 0.00541 15 4YZ 0.01669 16 2 H 1S 0.53651 17 2S 0.33152 18 3PX 0.00707 19 3PY 0.00161 20 3PZ 0.00248 21 3 H 1S 0.53816 22 2S 0.36104 23 3PX 0.00325 24 3PY 0.00235 25 3PZ 0.00574 26 4 H 1S 0.53816 27 2S 0.36104 28 3PX 0.00325 29 3PY 0.00235 30 3PZ 0.00574 31 5 O 1S 1.99253 32 2S 0.89769 33 2PX 0.91292 34 2PY 0.84324 35 2PZ 1.16040 36 3S 0.97242 37 3PX 0.52494 38 3PY 0.45814 39 3PZ 0.76681 40 4XX -0.00362 41 4YY 0.01045 42 4ZZ -0.01267 43 4XY 0.00438 44 4XZ 0.00119 45 4YZ 0.00302 46 6 H 1S 0.50009 47 2S 0.15478 48 3PX 0.02009 49 3PY 0.00823 50 3PZ 0.01076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700903 0.397023 0.374562 0.374562 0.260249 -0.033352 2 H 0.397023 0.588788 -0.038002 -0.038002 -0.037633 0.007020 3 H 0.374562 -0.038002 0.668291 -0.052421 -0.036335 -0.005557 4 H 0.374562 -0.038002 -0.052421 0.668291 -0.036335 -0.005557 5 O 0.260249 -0.037633 -0.036335 -0.036335 8.095339 0.286558 6 H -0.033352 0.007020 -0.005557 -0.005557 0.286558 0.444830 Mulliken charges: 1 1 C -0.073946 2 H 0.120805 3 H 0.089462 4 H 0.089462 5 O -0.531843 6 H 0.306059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225784 5 O -0.225784 APT charges: 1 1 C 0.517747 2 H -0.022657 3 H -0.083701 4 H -0.083701 5 O -0.565607 6 H 0.237918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.327689 5 O -0.327689 Electronic spatial extent (au): = 84.0278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4120 Y= 0.8795 Z= 0.0000 Tot= 1.6635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5747 YY= -12.9880 ZZ= -13.5513 XY= 2.0931 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1299 YY= -0.2833 ZZ= -0.8466 XY= 2.0931 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1415 YYY= -4.0866 ZZZ= 0.0000 XYY= -2.1403 XXY= -2.2827 XXZ= 0.0000 XZZ= -0.5423 YZZ= -0.6222 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.6991 YYYY= -60.8231 ZZZZ= -19.1468 XXXY= 0.9939 XXXZ= 0.0000 YYYX= 1.1368 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0633 XXZZ= -6.6859 YYZZ= -13.6810 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7604 N-N= 4.024589116462D+01 E-N=-3.516299320692D+02 KE= 1.147101435012D+02 Symmetry A' KE= 1.080818345946D+02 Symmetry A" KE= 6.628308906565D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.140325 29.030226 2 O -10.225045 15.885203 3 O -1.010577 2.525085 4 O -0.677995 1.564125 5 O -0.501236 1.613967 6 O -0.433268 1.143858 7 O -0.418910 1.489728 8 O -0.329422 1.932583 9 O -0.264926 2.170296 10 V 0.077059 1.164610 11 V 0.131037 1.208102 12 V 0.167016 1.015467 13 V 0.175272 1.000894 14 V 0.206193 1.745371 15 V 0.531647 2.418873 16 V 0.559581 1.685766 17 V 0.571611 1.695894 18 V 0.763833 2.367170 19 V 0.831872 2.467198 20 V 0.843364 2.769373 21 V 0.881154 2.685440 22 V 0.943095 2.514807 23 V 0.965095 3.363173 24 V 1.009985 2.371491 25 V 1.067352 2.781475 26 V 1.363430 2.406111 27 V 1.402438 2.460956 28 V 1.523719 2.580367 29 V 1.590412 2.566678 30 V 1.813909 2.847545 31 V 1.924124 2.992457 32 V 1.983923 3.582245 33 V 2.038990 2.838010 34 V 2.058936 3.175627 35 V 2.066564 3.099529 36 V 2.333211 3.543305 37 V 2.372731 3.294790 38 V 2.546257 3.502910 39 V 2.582042 3.817821 40 V 2.669137 3.631603 41 V 2.696566 3.703706 42 V 2.788079 4.281097 43 V 2.848389 3.869409 44 V 2.973426 4.144383 45 V 3.156373 4.852487 46 V 3.355704 5.598657 47 V 3.412084 5.040434 48 V 3.515788 5.991289 49 V 3.840182 9.183418 50 V 4.408512 9.873887 Total kinetic energy from orbitals= 1.147101435012D+02 Exact polarizability: 16.432 1.108 17.323 0.000 0.000 14.294 Approx polarizability: 21.025 0.804 21.495 0.000 0.000 17.440 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 7784 in NPA, 10201 in NBO ( 268435216 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.11744 2 C 1 S Val( 2S) 1.09927 -0.26868 3 C 1 S Ryd( 3S) 0.00203 1.04705 4 C 1 S Ryd( 4S) 0.00005 4.26700 5 C 1 px Val( 2p) 1.23200 -0.08563 6 C 1 px Ryd( 3p) 0.00097 0.58329 7 C 1 py Val( 2p) 0.76331 -0.06072 8 C 1 py Ryd( 3p) 0.00301 0.55543 9 C 1 pz Val( 2p) 1.21060 -0.07892 10 C 1 pz Ryd( 3p) 0.00012 0.60246 11 C 1 dxy Ryd( 3d) 0.00125 2.20887 12 C 1 dxz Ryd( 3d) 0.00051 2.28935 13 C 1 dyz Ryd( 3d) 0.00191 2.24450 14 C 1 dx2y2 Ryd( 3d) 0.00158 2.35711 15 C 1 dz2 Ryd( 3d) 0.00080 2.34215 16 H 2 S Val( 1S) 0.78375 0.08074 17 H 2 S Ryd( 2S) 0.00082 0.62532 18 H 2 px Ryd( 2p) 0.00040 2.94549 19 H 2 py Ryd( 2p) 0.00007 2.32981 20 H 2 pz Ryd( 2p) 0.00011 2.31033 21 H 3 S Val( 1S) 0.80974 0.06105 22 H 3 S Ryd( 2S) 0.00150 0.62870 23 H 3 px Ryd( 2p) 0.00016 2.43373 24 H 3 py Ryd( 2p) 0.00011 2.37897 25 H 3 pz Ryd( 2p) 0.00034 2.74952 26 H 4 S Val( 1S) 0.80974 0.06105 27 H 4 S Ryd( 2S) 0.00150 0.62870 28 H 4 px Ryd( 2p) 0.00016 2.43373 29 H 4 py Ryd( 2p) 0.00011 2.37897 30 H 4 pz Ryd( 2p) 0.00034 2.74952 31 O 5 S Cor( 1S) 1.99985 -18.96227 32 O 5 S Val( 2S) 1.69398 -0.86688 33 O 5 S Ryd( 3S) 0.00137 1.56437 34 O 5 S Ryd( 4S) 0.00001 3.71885 35 O 5 px Val( 2p) 1.61899 -0.27084 36 O 5 px Ryd( 3p) 0.00161 1.07558 37 O 5 py Val( 2p) 1.46280 -0.26932 38 O 5 py Ryd( 3p) 0.00209 1.02874 39 O 5 pz Val( 2p) 1.95833 -0.27987 40 O 5 pz Ryd( 3p) 0.00206 0.97722 41 O 5 dxy Ryd( 3d) 0.00145 2.21662 42 O 5 dxz Ryd( 3d) 0.00130 1.94805 43 O 5 dyz Ryd( 3d) 0.00072 2.00098 44 O 5 dx2y2 Ryd( 3d) 0.00131 2.71305 45 O 5 dz2 Ryd( 3d) 0.00118 2.21156 46 H 6 S Val( 1S) 0.52282 0.14729 47 H 6 S Ryd( 2S) 0.00159 0.62536 48 H 6 px Ryd( 2p) 0.00112 3.00564 49 H 6 py Ryd( 2p) 0.00060 2.42836 50 H 6 pz Ryd( 2p) 0.00107 2.29449 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31691 1.99949 4.30518 0.01224 6.31691 H 2 0.21487 0.00000 0.78375 0.00139 0.78513 H 3 0.18814 0.00000 0.80974 0.00211 0.81186 H 4 0.18814 0.00000 0.80974 0.00211 0.81186 O 5 -0.74705 1.99985 6.73411 0.01309 8.74705 H 6 0.47280 0.00000 0.52282 0.00438 0.52720 ======================================================================= * Total * 0.00000 3.99934 13.96534 0.03532 18.00000 Natural Population -------------------------------------------------------- Core 3.99934 ( 99.9834% of 4) Valence 13.96534 ( 99.7525% of 14) Natural Minimal Basis 17.96468 ( 99.8038% of 18) Natural Rydberg Basis 0.03532 ( 0.1962% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.21)3d( 0.01) H 2 1S( 0.78) H 3 1S( 0.81) H 4 1S( 0.81) O 5 [core]2S( 1.69)2p( 5.04)3p( 0.01)3d( 0.01) H 6 1S( 0.52) 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 17.92144 0.07856 2 5 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99933 ( 99.983% of 4) Valence Lewis 13.92210 ( 99.444% of 14) ================== ============================ Total Lewis 17.92144 ( 99.564% of 18) ----------------------------------------------------- Valence non-Lewis 0.06286 ( 0.349% of 18) Rydberg non-Lewis 0.01570 ( 0.087% of 18) ================== ============================ Total non-Lewis 0.07856 ( 0.436% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99197) BD ( 1) C 1 - H 2 ( 61.01%) 0.7811* C 1 s( 25.72%)p 2.88( 74.22%)d 0.00( 0.06%) -0.0001 0.5072 0.0036 0.0000 0.8305 -0.0112 0.2284 -0.0069 0.0000 0.0000 0.0110 0.0000 0.0000 0.0195 -0.0099 ( 38.99%) 0.6244* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0020 -0.0207 -0.0065 0.0000 2. (1.99819) BD ( 1) C 1 - H 3 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 -0.3920 0.0072 0.2906 0.0034 0.7068 -0.0055 -0.0071 -0.0146 0.0140 0.0032 0.0118 ( 39.88%) 0.6315* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 0.0086 -0.0085 -0.0179 3. (1.99819) BD ( 1) C 1 - H 4 ( 60.12%) 0.7754* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) 0.0001 0.5114 0.0112 0.0006 -0.3920 0.0072 0.2906 0.0034 -0.7068 0.0055 -0.0071 0.0146 -0.0140 0.0032 0.0118 ( 39.88%) 0.6315* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0043 0.0086 -0.0085 0.0179 4. (1.99880) BD ( 1) C 1 - O 5 ( 33.62%) 0.5799* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.0436 0.0125 -0.8787 -0.0512 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0383 -0.0228 ( 66.38%) 0.8147* O 5 s( 29.08%)p 2.43( 70.82%)d 0.00( 0.10%) 0.0000 0.5391 -0.0161 0.0011 -0.0230 0.0104 0.8412 0.0044 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0185 -0.0200 5. (1.99066) BD ( 1) O 5 - H 6 ( 73.92%) 0.8598* O 5 s( 20.07%)p 3.98( 79.85%)d 0.00( 0.08%) 0.0001 -0.4476 0.0173 0.0008 0.8372 0.0166 0.3097 0.0368 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0225 0.0185 ( 26.08%) 0.5107* H 6 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0031 -0.0410 -0.0140 0.0000 6. (1.99948) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) CR ( 1) O 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98356) LP ( 1) O 5 s( 50.88%)p 0.96( 49.06%)d 0.00( 0.06%) 0.0000 0.7131 0.0163 -0.0002 0.5438 -0.0089 -0.4413 0.0025 0.0000 0.0000 0.0222 0.0000 0.0000 -0.0073 0.0078 9. (1.96073) LP ( 2) O 5 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 0.0000 0.0000 0.9994 -0.0155 0.0000 -0.0257 0.0180 0.0000 0.0000 10. (0.00213) RY*( 1) C 1 s( 14.41%)p 4.91( 70.73%)d 1.03( 14.86%) 0.0000 0.0234 0.3550 -0.1325 0.0049 -0.4669 -0.0538 0.6974 0.0000 0.0000 -0.3820 0.0000 0.0000 -0.0483 0.0173 11. (0.00167) RY*( 2) C 1 s( 0.00%)p 1.00( 2.15%)d45.60( 97.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0189 0.1453 0.0000 -0.0233 0.9889 0.0000 0.0000 12. (0.00108) RY*( 3) C 1 s( 0.81%)p22.01( 17.85%)d99.99( 81.34%) 0.0000 -0.0111 0.0795 0.0407 0.0183 0.2480 0.0255 -0.3406 0.0000 0.0000 -0.8283 0.0000 0.0000 -0.3495 -0.0711 13. (0.00004) RY*( 4) C 1 s( 14.68%)p 5.66( 83.08%)d 0.15( 2.24%) 14. (0.00000) RY*( 5) C 1 s( 0.00%)p 1.00( 97.89%)d 0.02( 2.11%) 15. (0.00000) RY*( 6) C 1 s( 75.22%)p 0.27( 20.39%)d 0.06( 4.39%) 16. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8) C 1 s( 94.55%)p 0.06( 5.44%)d 0.00( 0.01%) 18. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 2.11%)d46.45( 97.89%) 19. (0.00000) RY*(10) C 1 s( 0.15%)p 5.59( 0.86%)d99.99( 98.98%) 20. (0.00083) RY*( 1) H 2 s( 98.92%)p 0.01( 1.08%) 0.0002 0.9946 0.1037 -0.0055 0.0000 21. (0.00011) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 22. (0.00005) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%) 23. (0.00002) RY*( 4) H 2 s( 0.61%)p99.99( 99.39%) 24. (0.00155) RY*( 1) H 3 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.0246 -0.1195 0.0942 25. (0.00012) RY*( 2) H 3 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 -0.8113 0.2714 -0.5142 26. (0.00006) RY*( 3) H 3 s( 1.99%)p49.14( 98.01%) 27. (0.00001) RY*( 4) H 3 s( 0.05%)p99.99( 99.95%) 28. (0.00155) RY*( 1) H 4 s( 97.62%)p 0.02( 2.38%) -0.0034 0.9880 -0.0246 -0.1195 -0.0942 29. (0.00012) RY*( 2) H 4 s( 0.38%)p99.99( 99.62%) -0.0002 0.0616 -0.8113 0.2714 0.5142 30. (0.00006) RY*( 3) H 4 s( 1.99%)p49.14( 98.01%) 31. (0.00001) RY*( 4) H 4 s( 0.05%)p99.99( 99.95%) 32. (0.00168) RY*( 1) O 5 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.9737 0.0000 -0.0304 0.2254 0.0000 0.0000 33. (0.00116) RY*( 2) O 5 s( 4.84%)p16.06( 77.79%)d 3.59( 17.36%) 0.0000 0.0008 0.2191 0.0202 -0.0036 -0.8582 0.0078 0.2034 0.0000 0.0000 -0.3845 0.0000 0.0000 -0.0817 0.1382 34. (0.00004) RY*( 3) O 5 s( 15.50%)p 5.00( 77.56%)d 0.45( 6.94%) 35. (0.00000) RY*( 4) O 5 s( 98.77%)p 0.01( 1.13%)d 0.00( 0.10%) 36. (0.00001) RY*( 5) O 5 s( 79.00%)p 0.27( 20.99%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) O 5 s( 0.73%)p20.04( 14.58%)d99.99( 84.69%) 38. (0.00000) RY*( 7) O 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 39. (0.00000) RY*( 8) O 5 s( 0.00%)p 1.00( 5.12%)d18.54( 94.88%) 40. (0.00000) RY*( 9) O 5 s( 0.44%)p12.07( 5.30%)d99.99( 94.26%) 41. (0.00000) RY*(10) O 5 s( 0.69%)p 4.26( 2.92%)d99.99( 96.39%) 42. (0.00165) RY*( 1) H 6 s( 96.81%)p 0.03( 3.19%) 0.0106 0.9839 -0.1771 -0.0226 0.0000 43. (0.00107) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00070) RY*( 3) H 6 s( 0.51%)p99.99( 99.49%) -0.0083 0.0706 0.5017 -0.8621 0.0000 45. (0.00000) RY*( 4) H 6 s( 2.87%)p33.86( 97.13%) 46. (0.01211) BD*( 1) C 1 - H 2 ( 38.99%) 0.6244* C 1 s( 25.72%)p 2.88( 74.22%)d 0.00( 0.06%) 0.0001 -0.5072 -0.0036 0.0000 -0.8305 0.0112 -0.2284 0.0069 0.0000 0.0000 -0.0110 0.0000 0.0000 -0.0195 0.0099 ( 61.01%) -0.7811* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0020 0.0207 0.0065 0.0000 47. (0.02194) BD*( 1) C 1 - H 3 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 0.3920 -0.0072 -0.2906 -0.0034 -0.7068 0.0055 0.0071 0.0146 -0.0140 -0.0032 -0.0118 ( 60.12%) -0.7754* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 -0.0086 0.0085 0.0179 48. (0.02194) BD*( 1) C 1 - H 4 ( 39.88%) 0.6315* C 1 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.06%) -0.0001 -0.5114 -0.0112 -0.0006 0.3920 -0.0072 -0.2906 -0.0034 0.7068 -0.0055 0.0071 -0.0146 0.0140 -0.0032 -0.0118 ( 60.12%) -0.7754* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0043 -0.0086 0.0085 -0.0179 49. (0.00069) BD*( 1) C 1 - O 5 ( 66.38%) 0.8147* C 1 s( 22.13%)p 3.51( 77.67%)d 0.01( 0.20%) 0.0001 0.4680 -0.0472 -0.0025 -0.0436 0.0125 -0.8787 -0.0512 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0383 -0.0228 ( 33.62%) -0.5799* O 5 s( 29.08%)p 2.43( 70.82%)d 0.00( 0.10%) 0.0000 0.5391 -0.0161 0.0011 -0.0230 0.0104 0.8412 0.0044 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0185 -0.0200 50. (0.00618) BD*( 1) O 5 - H 6 ( 26.08%) 0.5107* O 5 s( 20.07%)p 3.98( 79.85%)d 0.00( 0.08%) -0.0001 0.4476 -0.0173 -0.0008 -0.8372 -0.0166 -0.3097 -0.0368 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0225 -0.0185 ( 73.92%) -0.8598* H 6 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0031 0.0410 0.0140 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 90.0 16.9 90.0 15.1 1.8 -- -- -- 2. BD ( 1) C 1 - H 3 35.9 138.5 34.6 142.6 2.7 -- -- -- 3. BD ( 1) C 1 - H 4 144.1 138.5 145.4 142.6 2.7 -- -- -- 4. BD ( 1) C 1 - O 5 90.0 270.0 90.0 268.1 1.9 -- -- -- 5. BD ( 1) O 5 - H 6 90.0 197.7 90.0 202.1 4.3 -- -- -- 8. LP ( 1) O 5 -- -- 90.0 320.6 -- -- -- -- 9. LP ( 2) O 5 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 / 33. RY*( 2) O 5 0.71 1.76 0.032 1. BD ( 1) C 1 - H 2 / 50. BD*( 1) O 5 - H 6 2.67 0.97 0.046 2. BD ( 1) C 1 - H 3 / 32. RY*( 1) O 5 0.70 1.51 0.029 3. BD ( 1) C 1 - H 4 / 32. RY*( 1) O 5 0.70 1.51 0.029 5. BD ( 1) O 5 - H 6 / 12. RY*( 3) C 1 1.04 2.67 0.047 5. BD ( 1) O 5 - H 6 / 46. BD*( 1) C 1 - H 2 2.63 1.16 0.049 6. CR ( 1) C 1 / 49. BD*( 1) C 1 - O 5 1.01 10.42 0.092 7. CR ( 1) O 5 / 10. RY*( 1) C 1 1.23 19.90 0.140 8. LP ( 1) O 5 / 10. RY*( 1) C 1 2.10 1.52 0.051 8. LP ( 1) O 5 / 42. RY*( 1) H 6 0.56 1.35 0.025 8. LP ( 1) O 5 / 44. RY*( 3) H 6 0.78 2.97 0.043 8. LP ( 1) O 5 / 46. BD*( 1) C 1 - H 2 1.53 1.05 0.036 8. LP ( 1) O 5 / 47. BD*( 1) C 1 - H 3 1.24 1.03 0.032 8. LP ( 1) O 5 / 48. BD*( 1) C 1 - H 4 1.24 1.03 0.032 9. LP ( 2) O 5 / 11. RY*( 2) C 1 1.26 2.50 0.051 9. LP ( 2) O 5 / 43. RY*( 2) H 6 1.90 2.58 0.063 9. LP ( 2) O 5 / 47. BD*( 1) C 1 - H 3 6.40 0.73 0.061 9. LP ( 2) O 5 / 48. BD*( 1) C 1 - H 4 6.40 0.73 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CH4O) 1. BD ( 1) C 1 - H 2 1.99197 -0.50625 50(v),33(v) 2. BD ( 1) C 1 - H 3 1.99819 -0.51006 32(v) 3. BD ( 1) C 1 - H 4 1.99819 -0.51006 32(v) 4. BD ( 1) C 1 - O 5 1.99880 -0.79579 5. BD ( 1) O 5 - H 6 1.99066 -0.69304 46(v),12(v) 6. CR ( 1) C 1 1.99948 -10.11726 49(g) 7. CR ( 1) O 5 1.99985 -18.96235 10(v) 8. LP ( 1) O 5 1.98356 -0.58888 10(v),46(v),47(v),48(v) 44(v),42(v) 9. LP ( 2) O 5 1.96073 -0.28124 47(v),48(v),43(v),11(v) 10. RY*( 1) C 1 0.00213 0.93556 11. RY*( 2) C 1 0.00167 2.21834 12. RY*( 3) C 1 0.00108 1.98094 13. RY*( 4) C 1 0.00004 0.74075 14. RY*( 5) C 1 0.00000 0.63769 15. RY*( 6) C 1 0.00000 1.11586 16. RY*( 7) C 1 0.00000 2.27429 17. RY*( 8) C 1 0.00000 4.00172 18. RY*( 9) C 1 0.00000 2.21826 19. RY*( 10) C 1 0.00000 2.34231 20. RY*( 1) H 2 0.00083 0.62712 21. RY*( 2) H 2 0.00011 2.31033 22. RY*( 3) H 2 0.00005 2.38080 23. RY*( 4) H 2 0.00002 2.88715 24. RY*( 1) H 3 0.00155 0.65872 25. RY*( 2) H 3 0.00012 2.30117 26. RY*( 3) H 3 0.00006 2.28957 27. RY*( 4) H 3 0.00001 2.93486 28. RY*( 1) H 4 0.00155 0.65872 29. RY*( 2) H 4 0.00012 2.30117 30. RY*( 3) H 4 0.00006 2.28957 31. RY*( 4) H 4 0.00001 2.93486 32. RY*( 1) O 5 0.00168 1.00418 33. RY*( 2) O 5 0.00116 1.25497 34. RY*( 3) O 5 0.00004 1.20835 35. RY*( 4) O 5 0.00000 3.70399 36. RY*( 5) O 5 0.00001 1.43644 37. RY*( 6) O 5 0.00000 2.06224 38. RY*( 7) O 5 0.00000 1.94757 39. RY*( 8) O 5 0.00000 1.97586 40. RY*( 9) O 5 0.00000 2.65605 41. RY*( 10) O 5 0.00000 2.20032 42. RY*( 1) H 6 0.00165 0.75631 43. RY*( 2) H 6 0.00107 2.29449 44. RY*( 3) H 6 0.00070 2.38611 45. RY*( 4) H 6 0.00000 2.89808 46. BD*( 1) C 1 - H 2 0.01211 0.46593 47. BD*( 1) C 1 - H 3 0.02194 0.44582 48. BD*( 1) C 1 - H 4 0.02194 0.44582 49. BD*( 1) C 1 - O 5 0.00069 0.30257 50. BD*( 1) O 5 - H 6 0.00618 0.46844 ------------------------------- Total Lewis 17.92144 ( 99.5635%) Valence non-Lewis 0.06286 ( 0.3492%) Rydberg non-Lewis 0.01570 ( 0.0872%) ------------------------------- Total unit 1 18.00000 (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 --- -12.4329 -0.0011 -0.0011 0.0002 4.3423 6.8329 Low frequencies --- 337.0197 1061.5719 1094.7013 Diagonal vibrational polarizability: 0.1762660 3.5821339 29.7887537 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 337.0196 1061.5719 1094.7013 Red. masses -- 1.0693 1.9157 1.8711 Frc consts -- 0.0716 1.2720 1.3211 IR Inten -- 124.5852 118.5957 4.2776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.17 0.00 -0.07 0.21 0.00 2 1 0.00 0.00 -0.30 -0.09 0.65 0.00 0.10 -0.38 0.00 3 1 0.23 0.04 0.10 -0.22 -0.13 -0.03 0.22 0.41 0.04 4 1 -0.23 -0.04 0.10 -0.22 -0.13 0.03 0.22 0.41 -0.04 5 8 0.00 0.00 0.06 0.00 -0.19 0.00 0.01 -0.15 0.00 6 1 0.00 0.00 -0.88 -0.25 0.55 0.00 0.14 -0.57 0.00 4 5 6 A" A' A' Frequencies -- 1178.9903 1385.2171 1499.6734 Red. masses -- 1.2714 1.2844 1.1333 Frc consts -- 1.0412 1.4521 1.5017 IR Inten -- 0.5661 27.5494 6.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.12 0.02 0.00 -0.03 -0.10 0.00 2 1 0.00 0.00 -0.27 0.01 0.43 0.00 -0.23 0.64 0.00 3 1 -0.05 0.64 -0.19 -0.20 -0.12 -0.11 0.31 0.40 -0.04 4 1 0.05 -0.64 -0.19 -0.20 -0.12 0.11 0.31 0.40 0.04 5 8 0.00 0.00 -0.06 -0.08 0.02 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.20 -0.79 0.00 0.00 -0.02 0.00 7 8 9 A" A' A' Frequencies -- 1508.6498 1526.5734 2988.3561 Red. masses -- 1.0486 1.0535 1.0377 Frc consts -- 1.4062 1.4465 5.4599 IR Inten -- 1.5034 4.2553 63.9619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.04 0.05 0.00 0.03 -0.04 0.00 2 1 0.00 0.00 0.73 -0.06 0.19 0.00 0.25 0.07 0.00 3 1 0.40 0.27 0.06 0.39 -0.39 0.41 -0.29 0.25 0.56 4 1 -0.40 -0.27 0.06 0.39 -0.39 -0.41 -0.29 0.25 -0.56 5 8 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.02 -0.11 0.00 0.00 0.00 0.00 10 11 12 A" A' A' Frequencies -- 3033.9445 3122.1362 3824.7815 Red. masses -- 1.1051 1.0962 1.0665 Frc consts -- 5.9935 6.2958 9.1924 IR Inten -- 82.7288 34.2158 13.2212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.09 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.03 0.93 0.27 0.00 -0.02 0.00 0.00 3 1 0.33 -0.26 -0.57 0.06 -0.06 -0.14 0.00 0.00 0.00 4 1 -0.33 0.26 -0.57 0.06 -0.06 0.14 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.00 6 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.95 -0.32 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.13096 72.83535 75.51646 X 0.05430 0.99852 0.00000 Y 0.99852 -0.05430 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.12936 1.18917 1.14695 Rotational constants (GHZ): 127.71539 24.77837 23.89865 Zero-point vibrational energy 134948.4 (Joules/Mol) 32.25345 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 484.90 1527.36 1575.03 1696.30 1993.02 (Kelvin) 2157.69 2170.61 2196.40 4299.57 4365.16 4492.05 5503.00 Zero-point correction= 0.051399 (Hartree/Particle) Thermal correction to Energy= 0.054702 Thermal correction to Enthalpy= 0.055646 Thermal correction to Gibbs Free Energy= 0.028670 Sum of electronic and zero-point Energies= -115.672565 Sum of electronic and thermal Energies= -115.669262 Sum of electronic and thermal Enthalpies= -115.668318 Sum of electronic and thermal Free Energies= -115.695294 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.326 8.709 56.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.324 Rotational 0.889 2.981 18.992 Vibrational 32.549 2.747 1.461 Vibration 1 0.718 1.602 1.226 Q Log10(Q) Ln(Q) Total Bot 0.649720D-13 -13.187274 -30.364820 Total V=0 0.284865D+11 10.454640 24.072697 Vib (Bot) 0.288994D-23 -23.539111 -54.200807 Vib (Bot) 1 0.551997D+00 -0.258064 -0.594213 Vib (V=0) 0.126707D+01 0.102802 0.236710 Vib (V=0) 1 0.124478D+01 0.095093 0.218960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712383D+07 6.852714 15.778956 Rotational 0.315591D+04 3.499124 8.057031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028742 0.000015287 0.000000000 2 1 -0.000015541 -0.000023771 0.000000000 3 1 -0.000019621 0.000009382 0.000001672 4 1 -0.000019621 0.000009382 -0.000001672 5 8 -0.000003605 0.000004560 0.000000000 6 1 0.000029647 -0.000014840 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029647 RMS 0.000014816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037681 RMS 0.000019870 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34350 R2 0.00329 0.32247 R3 0.00329 0.00451 0.32247 R4 0.01226 0.01820 0.01820 0.35949 R5 -0.00186 -0.00014 -0.00014 -0.00361 0.52538 A1 0.00629 0.00796 -0.00573 -0.02792 -0.00048 A2 0.00629 -0.00573 0.00796 -0.02792 -0.00048 A3 0.00231 -0.00434 -0.00434 0.02948 0.00791 A4 -0.00479 0.00843 0.00843 -0.02844 0.00122 A5 -0.00445 -0.00188 -0.00434 0.02538 -0.00394 A6 -0.00445 -0.00434 -0.00188 0.02538 -0.00394 A7 0.00309 0.00004 0.00004 0.05218 0.01615 D1 0.00000 0.00554 -0.00554 0.00000 0.00000 D2 -0.00666 -0.00036 0.00678 0.00074 -0.00224 D3 0.00666 -0.00678 0.00036 -0.00074 0.00224 A1 A2 A3 A4 A5 A1 0.07274 A2 0.00400 0.07274 A3 -0.03932 -0.03932 0.13855 A4 0.00478 0.00478 -0.00047 0.07517 A5 -0.03590 -0.00109 -0.03005 -0.04126 0.13727 A6 -0.00109 -0.03590 -0.03005 -0.04126 -0.03425 A7 -0.00541 -0.00541 0.02103 0.00158 -0.00588 D1 0.02121 -0.02121 0.00000 0.00000 0.01903 D2 -0.02217 -0.00019 -0.02366 0.01811 0.00367 D3 0.00019 0.02217 0.02366 -0.01811 -0.02130 A6 A7 D1 D2 D3 A6 0.13727 A7 -0.00588 0.18498 D1 -0.01903 0.00000 0.02568 D2 0.02130 -0.00352 -0.01128 0.02905 D3 -0.00367 0.00352 -0.01128 -0.01451 0.02905 ITU= 0 Eigenvalues --- 0.00320 0.09061 0.09076 0.13275 0.15802 Eigenvalues --- 0.18518 0.20197 0.31930 0.32338 0.34246 Eigenvalues --- 0.40163 0.52655 Angle between quadratic step and forces= 29.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014729 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.92D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06550 0.00002 0.00000 0.00003 0.00003 2.06553 R2 2.07974 0.00000 0.00000 -0.00001 -0.00001 2.07974 R3 2.07974 0.00000 0.00000 -0.00001 -0.00001 2.07974 R4 2.67984 -0.00002 0.00000 0.00002 0.00002 2.67986 R5 1.82397 -0.00003 0.00000 -0.00004 -0.00004 1.82393 A1 1.88320 0.00003 0.00000 0.00019 0.00019 1.88339 A2 1.88320 0.00003 0.00000 0.00019 0.00019 1.88339 A3 1.86583 -0.00002 0.00000 -0.00011 -0.00011 1.86572 A4 1.88947 0.00001 0.00000 0.00005 0.00005 1.88952 A5 1.96921 -0.00002 0.00000 -0.00014 -0.00014 1.96907 A6 1.96921 -0.00002 0.00000 -0.00014 -0.00014 1.96907 A7 1.88037 -0.00004 0.00000 -0.00020 -0.00020 1.88017 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.07419 -0.00001 0.00000 -0.00007 -0.00007 1.07411 D3 -1.07419 0.00001 0.00000 0.00007 0.00007 -1.07411 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.415779D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4181 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8995 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.8995 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.9042 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2584 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.8277 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.8277 -DE/DX = 0.0 ! ! A7 A(1,5,6) 107.7371 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 61.5464 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -61.5464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|6-31G(d,p)|C1H4O1|YTL115|29 -Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|C,0.6515149667,0.0368925552,0. |H,1.1033223322,-0.9583721635,0.|H,1.011641791,0.5718491817,0.89182279 7|H,1.011641791,0.5718491817,-0.891822797|O,-0.7544226679,-0.148497956 8,0.|H,-1.166131763,0.7244933017,0.||Version=EM64W-G09RevD.01|State=1- A'|HF=-115.7239642|RMSD=3.813e-010|RMSF=1.482e-005|ZeroPoint=0.0513991 |Thermal=0.0547022|Dipole=0.2704279,0.5960003,0.|DipoleDeriv=0.8406338 ,0.069294,0.,0.0495478,0.2937551,0.,0.,0.,0.4188522,-0.0146895,0.06018 25,0.,0.0873096,-0.1168653,0.,0.,0.,0.0635848,-0.083169,-0.0317923,-0. 0592047,-0.0727191,-0.0206685,-0.1035699,-0.0846737,-0.1018166,-0.1472 648,-0.083169,-0.0317923,0.0592047,-0.0727191,-0.0206685,0.1035699,0.0 846737,0.1018166,-0.1472648,-0.9114405,-0.0895381,0.,-0.0463621,-0.234 742,0.,0.,0.,-0.5506369,0.2518343,0.0236462,0.,0.054943,0.0991892,0.,0 .,0.,0.3627295|Polar=17.5947866,-0.9549606,16.1604199,0.,0.,14.2940421 |PG=CS [SG(C1H2O1),X(H2)]|NImag=0||0.48825142,-0.02675490,0.60035835,0 .,0.,0.55656066,-0.08365347,0.08523170,0.,0.10826775,0.09752743,-0.282 41760,0.,-0.10469768,0.29691615,0.,0.,-0.05203898,0.,0.,0.04764421,-0. 06842493,-0.02887665,-0.05219179,0.00561579,0.00465553,0.01039794,0.08 535167,-0.03164339,-0.11216653,-0.09726499,-0.00774160,-0.01310292,-0. 02598963,0.04129955,0.11349676,-0.05382929,-0.09846334,-0.22064962,0.0 0106137,0.00091785,0.00097337,0.06507930,0.10936485,0.23255816,-0.0684 2493,-0.02887665,0.05219179,0.00561579,0.00465553,-0.01039794,0.005738 43,0.00472642,-0.00567019,0.08535167,-0.03164339,-0.11216653,0.0972649 9,-0.00774160,-0.01310292,0.02598963,0.00472642,0.00882720,-0.01422340 ,0.04129955,0.11349676,0.05382929,0.09846334,-0.22064962,-0.00106137,- 0.00091785,0.00097337,0.00567019,0.01422340,-0.02210903,-0.06507930,-0 .10936485,0.23255816,-0.24199157,-0.04381742,0.,-0.02812383,0.00055342 ,0.,-0.03006083,-0.00682710,-0.00585837,-0.03006083,-0.00682710,0.0058 5837,0.44822959,0.00563806,-0.09653737,0.,0.03534286,0.00924808,0.,-0. 02032609,0.00231387,0.00234934,-0.02032609,0.00231387,-0.00234934,-0.1 4642120,0.52239595,0.,0.,-0.06216627,0.,0.,0.00189479,-0.02866736,-0.0 0182937,0.00887262,0.02866736,0.00182937,0.00887262,0.,0.,0.04593668,- 0.02575651,0.04309393,0.,-0.00772203,-0.00269423,0.,0.00177988,0.00018 611,-0.00078281,0.00177988,0.00018611,0.00078281,-0.11799254,0.1460924 7,0.,0.14791133,-0.01312381,0.00292968,0.,-0.00039368,0.00245921,0.,-0 .00147875,0.00063162,0.00005469,-0.00147875,0.00063162,-0.00005469,0.2 0333939,-0.43973439,0.,-0.18686440,0.43308225,0.,0.,-0.00105617,0.,0., 0.00055325,-0.00028828,0.00149575,0.00035451,0.00028828,-0.00149575,0. 00035451,0.,0.,-0.00341044,0.,0.,0.00320433||-0.00002874,-0.00001529,0 .,0.00001554,0.00002377,0.,0.00001962,-0.00000938,-0.00000167,0.000019 62,-0.00000938,0.00000167,0.00000361,-0.00000456,0.,-0.00002965,0.0000 1484,0.|||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 14:49:40 2016.