Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4512. 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 11-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimiz ationdp513.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; ------------------------------ Hydrogen peroxide optimization ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -5.08231 0.72308 0. H -5.20063 1.5349 0.49855 O -3.38231 0.72308 0. H -3.06185 -0.04797 0.47371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ! R2 R(1,3) 1.7 estimate D2E/DX2 ! ! R3 R(3,4) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 97.08 estimate D2E/DX2 ! ! A2 A(1,3,4) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 116.88 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -5.082308 0.723077 0.000000 2 1 0 -5.200633 1.534897 0.498546 3 8 0 -3.382308 0.723077 0.000000 4 1 0 -3.061853 -0.047966 0.473710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.960000 0.000000 3 O 1.700000 2.052780 0.000000 4 H 2.213853 2.660911 0.960000 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.853785 -0.117987 -0.042067 2 1 0 -1.074990 0.705759 0.398515 3 8 0 0.831671 0.102717 -0.065045 4 1 0 1.251898 -0.583604 0.458378 --------------------------------------------------------------------- Rotational constants (GHZ): 317.3845757 19.4360809 18.9257487 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 32.9149813482 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.71D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.516130877 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0095 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21763 -19.21118 -1.04244 -0.93484 -0.49676 Alpha occ. eigenvalues -- -0.46469 -0.38310 -0.32535 -0.29542 Alpha virt. eigenvalues -- -0.09806 0.07618 0.11144 0.73831 0.75888 Alpha virt. eigenvalues -- 0.81055 0.81721 0.94042 0.95118 0.98509 Alpha virt. eigenvalues -- 1.01950 1.14712 1.26749 1.46893 1.51965 Alpha virt. eigenvalues -- 1.58136 1.61619 1.67509 1.88493 2.01675 Alpha virt. eigenvalues -- 2.33670 2.35950 2.61952 2.64516 2.65925 Alpha virt. eigenvalues -- 2.74167 2.86846 3.31075 3.43577 3.54603 Alpha virt. eigenvalues -- 3.71570 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21763 -19.21118 -1.04244 -0.93484 -0.49676 1 1 O 1S 0.99298 -0.00245 -0.15382 0.15138 0.01719 2 2S 0.02610 -0.00011 0.34797 -0.34592 -0.02955 3 2PX 0.00031 0.00004 0.03709 0.04727 -0.28851 4 2PY 0.00096 0.00002 0.06788 -0.08119 0.19024 5 2PZ 0.00054 -0.00002 0.03622 -0.04471 0.17529 6 3S 0.00944 -0.00051 0.30781 -0.33873 -0.09376 7 3PX -0.00011 -0.00014 0.01745 0.01342 -0.16565 8 3PY 0.00022 0.00001 0.02158 -0.02918 0.09342 9 3PZ 0.00011 0.00010 0.01427 -0.01669 0.09473 10 4XX -0.00758 0.00042 0.01089 0.00350 -0.01596 11 4YY -0.00729 0.00006 -0.00120 -0.00172 0.01519 12 4ZZ -0.00747 0.00004 -0.00573 0.00396 0.00892 13 4XY -0.00009 0.00007 0.00195 0.00207 -0.01358 14 4XZ -0.00004 0.00002 0.00114 0.00153 -0.00303 15 4YZ 0.00016 0.00001 0.00360 -0.00491 0.01117 16 2 H 1S 0.00005 0.00004 0.11610 -0.13494 0.17179 17 2S -0.00133 -0.00025 0.00746 -0.01594 0.09679 18 3PX -0.00013 -0.00011 0.00470 -0.00287 -0.00520 19 3PY 0.00039 0.00003 -0.01549 0.01694 -0.00975 20 3PZ 0.00021 0.00001 -0.00832 0.00889 -0.00254 21 3 O 1S 0.00250 0.99297 -0.14846 -0.15717 0.03300 22 2S 0.00004 0.02609 0.33436 0.35818 -0.06446 23 2PX -0.00004 -0.00016 -0.02781 0.06708 0.32366 24 2PY -0.00004 -0.00091 -0.05545 -0.07347 -0.16973 25 2PZ -0.00001 0.00069 0.04291 0.05687 0.20408 26 3S -0.00057 0.00954 0.29758 0.35106 -0.15601 27 3PX 0.00011 0.00015 -0.01697 0.01904 0.17903 28 3PY 0.00012 -0.00014 -0.01639 -0.02593 -0.08250 29 3PZ 0.00005 0.00010 0.01660 0.02106 0.10715 30 4XX 0.00040 -0.00756 0.01191 -0.00326 -0.01055 31 4YY 0.00001 -0.00741 -0.00292 -0.00034 0.01249 32 4ZZ 0.00001 -0.00748 -0.00506 -0.00305 0.01241 33 4XY 0.00006 -0.00012 0.00130 -0.00249 -0.01521 34 4XZ -0.00003 0.00009 -0.00139 0.00278 0.00753 35 4YZ 0.00003 -0.00014 -0.00337 -0.00542 -0.01158 36 4 H 1S 0.00011 0.00010 0.10790 0.14493 0.19845 37 2S -0.00012 -0.00133 0.00870 0.01837 0.11461 38 3PX 0.00002 0.00022 -0.00857 -0.00742 0.00185 39 3PY -0.00002 -0.00029 0.01206 0.01516 0.00982 40 3PZ 0.00000 0.00022 -0.00922 -0.01141 -0.00472 6 7 8 9 10 O O O O V Eigenvalues -- -0.46469 -0.38310 -0.32535 -0.29542 -0.09806 1 1 O 1S 0.07362 0.03440 -0.01975 0.01336 -0.04676 2 2S -0.15666 -0.07269 0.03805 -0.03243 0.11775 3 2PX -0.00112 0.32100 -0.09600 0.00316 0.50971 4 2PY 0.39920 0.07951 -0.34248 -0.13281 0.07322 5 2PZ 0.12971 0.26741 0.30541 0.45252 0.02115 6 3S -0.31110 -0.15336 0.09872 -0.05443 0.26390 7 3PX 0.01437 0.21226 -0.06352 0.00759 0.43365 8 3PY 0.22427 0.04066 -0.22671 -0.10809 0.09195 9 3PZ 0.06112 0.18536 0.22435 0.31401 0.02673 10 4XX 0.00112 0.01157 -0.00499 -0.00097 -0.02029 11 4YY 0.02606 0.00309 -0.01927 -0.00903 0.00640 12 4ZZ 0.00638 0.00797 0.00870 0.01217 0.00105 13 4XY 0.00609 0.00936 0.00160 -0.00432 0.01242 14 4XZ -0.00135 0.01174 0.00352 -0.00505 0.00799 15 4YZ 0.01268 0.01013 0.00296 0.01114 0.00325 16 2 H 1S 0.18754 0.04458 -0.06858 0.05009 -0.01548 17 2S 0.13708 0.02600 -0.02709 0.02960 -0.14163 18 3PX 0.00435 0.01002 -0.00164 -0.00112 0.01644 19 3PY -0.00290 -0.00044 -0.00569 -0.00905 0.00272 20 3PZ -0.00403 0.00704 0.01278 0.01264 0.00093 21 3 O 1S -0.05457 0.04547 -0.02525 -0.01611 0.05323 22 2S 0.11619 -0.09733 0.04869 0.03715 -0.12817 23 2PX -0.07647 -0.28697 0.06626 0.02611 0.47676 24 2PY 0.30639 -0.17225 0.40150 -0.20409 0.13588 25 2PZ -0.10485 0.30282 0.22694 -0.45002 -0.06337 26 3S 0.22808 -0.20147 0.13057 0.07151 -0.31488 27 3PX -0.02887 -0.20052 0.04838 0.02713 0.39925 28 3PY 0.18074 -0.10182 0.26869 -0.16102 0.14954 29 3PZ -0.04669 0.20491 0.17561 -0.31192 -0.07086 30 4XX 0.00122 0.00920 -0.00691 -0.00060 0.02621 31 4YY -0.01735 0.00630 -0.02039 0.01128 -0.00581 32 4ZZ -0.00585 0.01088 0.00762 -0.01598 -0.00113 33 4XY -0.00316 0.00805 0.00376 0.00194 -0.00893 34 4XZ -0.00468 -0.01103 -0.00356 -0.00699 0.00920 35 4YZ 0.01112 -0.01230 0.00293 0.00709 0.00580 36 4 H 1S -0.14467 0.06683 -0.07585 -0.05241 0.04679 37 2S -0.10763 0.05559 -0.04779 -0.03934 0.18955 38 3PX 0.00386 -0.01127 0.00289 0.00122 0.01551 39 3PY -0.00130 -0.00127 0.00899 -0.01029 0.00608 40 3PZ 0.00471 0.00627 0.01056 -0.01288 -0.00346 11 12 13 14 15 V V V V V Eigenvalues -- 0.07618 0.11144 0.73831 0.75888 0.81055 1 1 O 1S 0.05956 -0.04008 0.01048 0.01607 -0.00575 2 2S -0.09319 0.02429 0.20765 -0.12028 0.42994 3 2PX 0.04721 -0.17023 0.03740 -0.18661 -0.30507 4 2PY -0.19481 0.20004 -0.44184 -0.22491 -0.42657 5 2PZ -0.10741 0.11613 0.02244 -0.31226 0.05557 6 3S -0.70677 0.62987 -0.28862 0.34490 -0.58678 7 3PX 0.07208 -0.19115 0.00971 0.37932 0.41301 8 3PY -0.34954 0.34195 0.39131 0.07751 0.49541 9 3PZ -0.18197 0.19111 -0.03806 0.20256 -0.01257 10 4XX 0.02305 -0.02187 0.06053 -0.04613 0.15071 11 4YY 0.01610 -0.02289 0.17594 0.12575 0.14268 12 4ZZ 0.02494 -0.02974 0.07204 -0.03300 0.13545 13 4XY 0.00135 0.00123 -0.01337 -0.09674 0.03725 14 4XZ -0.00013 -0.00252 -0.04434 -0.02974 0.00606 15 4YZ -0.01028 0.00366 0.07652 0.14557 -0.00144 16 2 H 1S 0.09790 -0.11743 0.31549 0.81345 -0.17619 17 2S 1.07139 -1.10507 -0.33583 -0.78373 0.08324 18 3PX 0.00047 -0.00026 -0.03635 -0.05975 0.01333 19 3PY 0.00356 -0.00606 0.09862 0.12899 0.03317 20 3PZ 0.00134 -0.00383 0.06093 0.06726 0.01631 21 3 O 1S 0.05825 0.03886 0.02173 -0.01038 0.00288 22 2S -0.08902 -0.01855 0.07939 0.23681 -0.32028 23 2PX -0.11020 -0.20838 -0.10300 -0.09833 -0.25847 24 2PY 0.14388 0.17409 0.32847 0.04284 -0.59105 25 2PZ -0.13320 -0.12480 -0.19690 0.16279 0.01318 26 3S -0.69604 -0.62902 -0.07843 -0.46574 0.38130 27 3PX -0.16890 -0.27064 -0.05126 0.27148 0.37232 28 3PY 0.26565 0.30061 -0.19634 -0.10778 0.62166 29 3PZ -0.22330 -0.21443 0.08690 -0.07717 -0.04243 30 4XX 0.02069 0.02360 0.05306 0.03283 -0.10918 31 4YY 0.02243 0.02338 0.12782 0.03666 -0.13568 32 4ZZ 0.02294 0.02940 0.05975 0.06005 -0.10996 33 4XY 0.00385 0.00157 -0.11855 0.08034 -0.00770 34 4XZ -0.00278 -0.00416 0.09849 -0.04010 -0.01703 35 4YZ 0.01020 0.00471 -0.13497 0.07255 0.03382 36 4 H 1S 0.09114 0.10577 0.76766 -0.49739 -0.01031 37 2S 1.05119 1.11717 -0.68805 0.45277 0.09909 38 3PX -0.00048 0.00062 0.08910 -0.03541 -0.01793 39 3PY -0.00418 -0.00553 -0.11458 0.04229 0.04855 40 3PZ 0.00235 0.00490 0.09099 -0.02738 -0.04177 16 17 18 19 20 V V V V V Eigenvalues -- 0.81721 0.94042 0.95118 0.98509 1.01950 1 1 O 1S 0.00031 -0.00563 -0.00541 -0.01385 -0.00288 2 2S 0.35364 -0.71117 0.10025 -0.37433 0.13968 3 2PX -0.04971 -0.02677 -0.26236 0.71727 -0.10044 4 2PY 0.07191 0.17854 0.33929 -0.12698 0.19938 5 2PZ -0.57668 -0.02019 -0.47523 -0.23722 0.37419 6 3S -0.59278 1.32166 -0.18257 1.05443 -0.26679 7 3PX 0.01962 -0.02480 0.43023 -0.87012 0.55074 8 3PY 0.02139 -0.39219 -0.42972 0.42199 -0.39290 9 3PZ 0.59334 -0.06668 0.57877 0.43228 -0.66519 10 4XX 0.14345 -0.32296 0.01192 0.02427 0.11436 11 4YY 0.09145 -0.12914 -0.01272 -0.11791 -0.02650 12 4ZZ 0.11876 -0.20909 0.04075 -0.14462 -0.00642 13 4XY 0.01252 0.02186 0.02199 0.00511 -0.03681 14 4XZ 0.03782 0.00919 -0.03838 -0.02830 0.05412 15 4YZ -0.00964 0.06436 -0.02175 0.02947 -0.00252 16 2 H 1S -0.23731 0.48807 -0.09294 -0.05653 0.07036 17 2S 0.17718 -0.69584 0.32652 -0.66405 0.63504 18 3PX 0.00619 0.06752 -0.00259 -0.06566 -0.02144 19 3PY 0.01660 0.02074 -0.04829 0.07461 -0.08003 20 3PZ 0.00722 0.00984 -0.00397 0.04901 -0.04887 21 3 O 1S 0.00176 -0.01023 -0.00203 -0.00617 -0.00082 22 2S 0.32192 -0.52984 -0.64977 -0.06581 -0.05437 23 2PX 0.10252 0.08439 -0.32002 -0.46522 -0.59222 24 2PY -0.05836 -0.36816 0.20818 -0.15892 0.18046 25 2PZ -0.60857 -0.40868 0.27932 0.05699 -0.37235 26 3S -0.50053 1.03412 1.27229 0.30664 0.31663 27 3PX -0.09568 -0.10073 0.54508 0.41519 1.15895 28 3PY -0.01672 0.54403 -0.24397 0.10211 -0.51041 29 3PZ 0.62399 0.46541 -0.35123 -0.06539 0.76085 30 4XX 0.13654 -0.25594 -0.21564 0.12694 0.08505 31 4YY 0.10578 -0.12593 -0.12784 -0.08355 -0.00885 32 4ZZ 0.11282 -0.13507 -0.18199 -0.06680 -0.01141 33 4XY -0.00359 0.00052 -0.04484 0.00420 0.03347 34 4XZ -0.03008 0.04079 -0.00095 -0.00919 0.05559 35 4YZ -0.01227 -0.04276 -0.07389 -0.00606 0.01143 36 4 H 1S -0.12940 0.30038 0.34542 -0.03827 -0.26210 37 2S 0.05042 -0.46519 -0.86443 -0.03031 -0.68343 38 3PX 0.01416 -0.02423 0.01286 0.04803 0.09690 39 3PY -0.03560 -0.00725 -0.07193 0.00682 -0.06973 40 3PZ 0.01791 0.02748 0.03495 -0.00198 0.07586 21 22 23 24 25 V V V V V Eigenvalues -- 1.14712 1.26749 1.46893 1.51965 1.58136 1 1 O 1S -0.02185 -0.06197 -0.00904 0.02994 -0.03067 2 2S -0.63451 -1.01401 -0.23530 0.20093 0.00728 3 2PX -0.13172 -0.33973 -0.09673 -0.00341 0.09403 4 2PY -0.40673 -0.07613 -0.03742 0.04220 -0.02367 5 2PZ -0.03078 -0.06523 -0.05065 -0.02020 0.01648 6 3S 1.41190 2.45843 0.52380 -0.67588 0.28514 7 3PX -0.13538 0.90116 0.27069 -0.27196 0.03452 8 3PY 0.99071 0.40271 0.20806 -0.12661 0.13731 9 3PZ 0.22170 0.22725 0.13252 -0.10006 -0.12482 10 4XX -0.17798 -0.40888 0.03243 0.16179 -0.32094 11 4YY -0.21177 -0.29000 -0.28823 -0.13974 -0.33600 12 4ZZ -0.11054 -0.17330 0.10431 0.22593 0.48551 13 4XY -0.08177 0.18322 -0.30720 0.32769 0.00532 14 4XZ 0.10612 0.02959 -0.36758 -0.21639 0.24446 15 4YZ -0.04549 -0.12639 -0.13125 0.35582 0.21018 16 2 H 1S -0.32826 -0.30143 -0.11123 0.10078 -0.05690 17 2S -0.67859 -0.27518 -0.09514 0.05670 0.01307 18 3PX -0.00863 0.07449 -0.23593 0.10646 0.07615 19 3PY 0.06963 0.01209 -0.08380 -0.10685 -0.12220 20 3PZ 0.01961 0.01546 0.06294 0.26040 0.24804 21 3 O 1S -0.03326 0.06202 0.01954 -0.01380 -0.01182 22 2S -0.89155 0.83117 0.07504 -0.29947 0.24180 23 2PX 0.17212 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0.10112 -0.02487 -0.02731 0.03050 -0.45816 23 2PX 0.02565 0.17440 -0.04394 0.00105 -0.09339 24 2PY -0.05424 -0.03529 0.12494 -0.00390 0.21484 25 2PZ -0.01402 0.05219 -0.02680 0.11735 -0.15258 26 3S -0.35290 -0.34229 0.13865 -0.01529 1.10987 27 3PX 0.05657 -0.15571 0.26945 -0.20405 0.07256 28 3PY 0.23463 0.15329 -0.29135 0.03148 -0.49850 29 3PZ 0.11136 -0.17203 0.10506 -0.28995 0.33559 30 4XX 0.06112 0.52659 0.01400 -0.12866 -0.14177 31 4YY 0.57385 -0.16725 0.17032 0.15801 -0.01376 32 4ZZ -0.51706 -0.11719 -0.19058 -0.06228 -0.35599 33 4XY 0.09190 0.19733 0.48241 0.29602 -0.39735 34 4XZ 0.01363 -0.22418 0.21746 0.56401 0.39567 35 4YZ 0.08595 -0.38455 -0.09801 0.18015 -0.63498 36 4 H 1S 0.06310 0.14035 -0.14327 0.12076 -0.84201 37 2S 0.06946 0.12031 -0.10070 0.07001 0.02644 38 3PX -0.00758 -0.00047 -0.31029 0.22345 -0.21261 39 3PY -0.22196 0.02227 -0.13150 0.12892 0.31281 40 3PZ -0.27875 0.06793 0.09892 -0.00873 -0.22388 31 32 33 34 35 V V V V V Eigenvalues -- 2.35950 2.61952 2.64516 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0.00001 36 4 H 1S 0.01097 0.00023 -0.00144 0.00029 -0.00138 37 2S 0.00364 -0.00462 -0.00079 -0.00005 -0.00097 38 3PX 0.00082 0.00085 -0.00026 -0.00009 -0.00008 39 3PY -0.00078 0.00008 -0.00012 0.00004 -0.00002 40 3PZ -0.00110 -0.00041 0.00019 0.00007 -0.00003 21 22 23 24 25 21 3 O 1S 2.07953 22 2S -0.18948 0.54330 23 2PX -0.01372 0.03421 0.40659 24 2PY -0.03626 0.06078 -0.02209 0.72736 25 2PZ 0.02625 -0.05149 -0.01384 0.11496 0.80688 26 3S -0.24217 0.58134 0.03134 0.25317 -0.17315 27 3PX -0.00723 0.01827 0.24671 0.01747 -0.04406 28 3PY -0.03006 0.05711 0.00202 0.46095 0.12929 29 3PZ 0.02064 -0.04443 -0.03222 0.12782 0.54190 30 4XX -0.01716 0.00437 -0.01433 -0.00497 -0.00095 31 4YY -0.00978 -0.01060 0.00513 -0.03763 -0.00716 32 4ZZ -0.00981 -0.01148 0.00273 0.00212 0.02993 33 4XY -0.00003 -0.00075 -0.01379 0.00290 -0.00087 34 4XZ 0.00013 0.00029 0.01153 -0.00189 0.00225 35 4YZ -0.00105 0.00114 -0.00192 0.01562 -0.02046 36 4 H 1S -0.03692 0.09249 0.11288 -0.25182 0.19030 37 2S 0.01705 -0.03927 0.05234 -0.14999 0.11956 38 3PX 0.00381 -0.00781 0.00700 0.00948 -0.00825 39 3PY -0.00837 0.01770 0.00930 0.00417 0.01961 40 3PZ 0.00639 -0.01377 -0.00766 0.01876 0.01518 26 27 28 29 30 26 3S 0.70201 27 3PX 0.03155 0.15364 28 3PY 0.16839 0.01769 0.29780 29 3PZ -0.11138 -0.04081 0.11690 0.36900 30 4XX 0.00291 -0.00877 -0.00343 -0.00040 0.00091 31 4YY -0.02018 0.00167 -0.02409 -0.00743 0.00012 32 4ZZ -0.01652 0.00034 0.00319 0.02001 -0.00015 33 4XY 0.00034 -0.00816 0.00121 0.00039 0.00046 34 4XZ -0.00085 0.00682 -0.00045 0.00071 -0.00037 35 4YZ 0.00961 0.00072 0.00812 -0.01229 -0.00005 36 4 H 1S -0.01617 0.04428 -0.13359 0.09917 -0.00058 37 2S -0.10731 0.01860 -0.08339 0.06621 -0.00084 38 3PX -0.00365 0.00531 0.00521 -0.00493 -0.00044 39 3PY 0.01555 0.00458 0.00513 0.01232 -0.00015 40 3PZ -0.01149 -0.00427 0.01192 0.01208 -0.00005 31 32 33 34 35 31 4YY 0.00221 32 4ZZ 0.00012 0.00142 33 4XY -0.00028 -0.00017 0.00066 34 4XZ 0.00020 0.00017 -0.00045 0.00054 35 4YZ -0.00076 -0.00080 0.00015 -0.00015 0.00102 36 4 H 1S 0.01200 0.00661 -0.00526 0.00465 -0.01294 37 2S 0.00832 0.00566 -0.00249 0.00248 -0.00751 38 3PX -0.00027 -0.00011 -0.00022 0.00019 0.00049 39 3PY -0.00040 0.00049 -0.00033 0.00032 -0.00056 40 3PZ -0.00086 0.00070 0.00028 -0.00019 0.00012 36 37 38 39 40 36 4 H 1S 0.21185 37 2S 0.10263 0.06411 38 3PX -0.00646 -0.00245 0.00057 39 3PY 0.01081 0.00311 -0.00035 0.00132 40 3PZ -0.00794 -0.00197 0.00023 -0.00023 0.00115 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08012 2 2S -0.04473 0.54926 3 2PX 0.00000 0.00000 0.39824 4 2PY 0.00000 0.00000 0.00000 0.69600 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.84085 6 3S -0.04072 0.44705 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12369 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20699 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28685 10 4XX -0.00056 0.00183 0.00000 0.00000 0.00000 11 4YY -0.00032 -0.00570 0.00000 0.00000 0.00000 12 4ZZ -0.00034 -0.00598 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00124 0.02233 0.00406 0.07210 0.02058 17 2S 0.00120 -0.01529 0.00119 0.02089 0.00649 18 3PX -0.00002 0.00021 0.00112 0.00058 0.00018 19 3PY -0.00048 0.00602 0.00071 0.00113 0.00386 20 3PZ -0.00014 0.00176 0.00021 0.00367 0.00063 21 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00022 0.00034 -0.00001 0.00000 23 2PX 0.00000 0.00023 0.01046 0.00020 0.00000 24 2PY 0.00000 0.00001 0.00041 -0.00015 0.00000 25 2PZ 0.00000 0.00000 0.00002 0.00000 -0.00019 26 3S 0.00028 -0.00553 -0.00081 -0.00040 -0.00004 27 3PX 0.00007 -0.00103 0.04345 0.00100 0.00000 28 3PY 0.00000 -0.00001 0.00228 -0.00209 -0.00001 29 3PZ 0.00000 0.00003 0.00012 0.00000 -0.00216 30 4XX -0.00001 0.00062 0.00151 0.00010 0.00000 31 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 32 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 33 4XY 0.00000 0.00005 0.00033 0.00019 0.00000 34 4XZ 0.00000 0.00000 0.00003 0.00000 0.00031 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 -0.00007 -0.00001 -0.00001 37 2S -0.00003 0.00059 -0.00083 -0.00008 -0.00025 38 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.70275 7 3PX 0.00000 0.15455 8 3PY 0.00000 0.00000 0.25015 9 3PZ 0.00000 0.00000 0.00000 0.39297 10 4XX 0.00144 0.00000 0.00000 0.00000 0.00121 11 4YY -0.01575 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.00982 0.00000 0.00000 0.00000 -0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00796 0.00305 0.07659 0.02156 -0.00035 17 2S -0.07144 0.00148 0.03669 0.01147 -0.00076 18 3PX -0.00001 0.00163 0.00025 0.00009 -0.00003 19 3PY 0.00389 0.00027 0.00000 0.00180 -0.00003 20 3PZ 0.00110 0.00009 0.00173 0.00286 0.00000 21 3 O 1S 0.00028 0.00000 0.00001 0.00000 -0.00001 22 2S -0.00537 -0.00022 -0.00013 -0.00003 0.00064 23 2PX -0.00199 0.04307 0.00116 -0.00004 0.00196 24 2PY -0.00013 0.00202 -0.00218 0.00000 0.00006 25 2PZ 0.00002 0.00008 0.00000 -0.00230 0.00000 26 3S -0.02173 -0.00944 -0.00137 -0.00013 0.00173 27 3PX -0.01198 0.06523 0.00227 -0.00006 0.00412 28 3PY -0.00066 0.00432 -0.00682 -0.00001 0.00015 29 3PZ 0.00006 0.00022 0.00000 -0.00664 0.00000 30 4XX 0.00138 0.00317 0.00022 0.00001 0.00024 31 4YY -0.00003 0.00015 0.00002 0.00000 -0.00001 32 4ZZ 0.00002 -0.00024 0.00002 0.00000 -0.00002 33 4XY 0.00015 0.00040 0.00065 0.00000 0.00004 34 4XZ -0.00001 0.00004 0.00000 0.00118 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4 H 1S -0.00024 -0.00199 -0.00034 -0.00045 -0.00001 37 2S 0.00263 -0.00281 -0.00040 -0.00104 -0.00019 38 3PX -0.00002 0.00046 -0.00001 0.00003 0.00001 39 3PY 0.00000 -0.00008 -0.00001 -0.00001 0.00000 40 3PZ -0.00001 -0.00005 0.00000 -0.00001 0.00000 11 12 13 14 15 11 4YY 0.00286 12 4ZZ 0.00007 0.00102 13 4XY 0.00000 0.00000 0.00068 14 4XZ 0.00000 0.00000 0.00000 0.00038 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00112 16 2 H 1S 0.00778 0.00094 0.00031 0.00012 0.00328 17 2S 0.00488 0.00164 0.00002 0.00001 0.00033 18 3PX 0.00003 0.00000 0.00011 0.00004 0.00002 19 3PY 0.00002 0.00006 0.00003 0.00001 0.00018 20 3PZ 0.00031 0.00005 0.00001 -0.00001 0.00002 21 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S -0.00001 0.00000 0.00006 0.00000 0.00000 23 2PX -0.00001 -0.00003 0.00038 -0.00002 0.00000 24 2PY 0.00000 0.00000 0.00015 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00030 0.00000 26 3S -0.00021 0.00003 0.00015 0.00001 0.00000 27 3PX -0.00007 -0.00032 0.00046 -0.00003 0.00000 28 3PY 0.00001 0.00000 0.00054 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00110 -0.00001 30 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00001 0.00000 -0.00005 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00003 0.00001 35 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 4 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 37 2S 0.00004 -0.00001 0.00006 0.00002 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21114 17 2S 0.06564 0.06151 18 3PX 0.00000 0.00000 0.00036 19 3PY 0.00000 0.00000 0.00000 0.00149 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 21 3 O 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 22 2S -0.00002 0.00056 0.00000 0.00000 0.00000 23 2PX -0.00012 -0.00124 0.00004 0.00000 0.00000 24 2PY -0.00004 0.00018 0.00000 0.00000 0.00000 25 2PZ -0.00003 -0.00019 0.00000 0.00000 0.00000 26 3S -0.00097 0.00255 -0.00001 -0.00002 -0.00003 27 3PX -0.00230 -0.00421 0.00066 -0.00012 -0.00003 28 3PY -0.00071 0.00044 -0.00001 0.00000 0.00000 29 3PZ -0.00055 -0.00070 0.00008 -0.00002 -0.00001 30 4XX 0.00005 -0.00008 0.00001 0.00000 0.00000 31 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00005 0.00011 0.00000 0.00000 0.00000 34 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 37 2S 0.00009 -0.00060 -0.00001 0.00000 0.00000 38 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 O 1S 2.07953 22 2S -0.04428 0.54330 23 2PX 0.00000 0.00000 0.40659 24 2PY 0.00000 0.00000 0.00000 0.72736 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.80688 26 3S -0.04051 0.44394 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12373 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.23117 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.27177 30 4XX -0.00058 0.00239 0.00000 0.00000 0.00000 31 4YY -0.00033 -0.00580 0.00000 0.00000 0.00000 32 4ZZ -0.00033 -0.00628 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00128 0.02287 0.01415 0.05154 0.02970 37 2S 0.00117 -0.01491 0.00339 0.01585 0.00964 38 3PX -0.00010 0.00115 0.00029 0.00156 0.00103 39 3PY -0.00034 0.00427 0.00153 -0.00052 0.00401 40 3PZ -0.00020 0.00253 0.00096 0.00383 -0.00021 26 27 28 29 30 26 3S 0.70201 27 3PX 0.00000 0.15364 28 3PY 0.00000 0.00000 0.29780 29 3PZ 0.00000 0.00000 0.00000 0.36900 30 4XX 0.00203 0.00000 0.00000 0.00000 0.00091 31 4YY -0.01411 0.00000 0.00000 0.00000 0.00004 32 4ZZ -0.01155 0.00000 0.00000 0.00000 -0.00005 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00689 0.01131 0.05572 0.03155 -0.00014 37 2S -0.07327 0.00392 0.02870 0.01738 -0.00035 38 3PX 0.00042 0.00107 0.00064 0.00046 -0.00003 39 3PY 0.00290 0.00057 0.00038 0.00190 -0.00003 40 3PZ 0.00163 0.00040 0.00183 0.00192 0.00001 31 32 33 34 35 31 4YY 0.00221 32 4ZZ 0.00004 0.00142 33 4XY 0.00000 0.00000 0.00066 34 4XZ 0.00000 0.00000 0.00000 0.00054 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 36 4 H 1S 0.00438 0.00186 0.00111 0.00075 0.00339 37 2S 0.00362 0.00238 0.00010 0.00007 0.00036 38 3PX 0.00006 0.00002 0.00003 0.00002 0.00010 39 3PY -0.00002 0.00013 0.00003 0.00007 0.00007 40 3PZ 0.00025 0.00003 0.00006 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.21185 37 2S 0.06756 0.06411 38 3PX 0.00000 0.00000 0.00057 39 3PY 0.00000 0.00000 0.00000 0.00132 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 O 1S 1.99307 2 2S 0.95149 3 2PX 0.58646 4 2PY 1.00011 5 2PZ 1.15708 6 3S 0.97290 7 3PX 0.38910 8 3PY 0.56549 9 3PZ 0.70807 10 4XX 0.01138 11 4YY -0.00608 12 4ZZ -0.01276 13 4XY 0.00297 14 4XZ 0.00197 15 4YZ 0.00495 16 2 H 1S 0.49539 17 2S 0.12271 18 3PX 0.00533 19 3PY 0.01882 20 3PZ 0.01332 21 3 O 1S 1.99301 22 2S 0.94477 23 2PX 0.60467 24 2PY 1.03111 25 2PZ 1.12054 26 3S 0.97066 27 3PX 0.39175 28 3PY 0.61368 29 3PZ 0.68552 30 4XX 0.01144 31 4YY -0.00953 32 4ZZ -0.01257 33 4XY 0.00390 34 4XZ 0.00306 35 4YZ 0.00494 36 4 H 1S 0.49632 37 2S 0.12690 38 3PX 0.00775 39 3PY 0.01615 40 3PZ 0.01414 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.959992 0.255923 0.115388 -0.005090 2 H 0.255923 0.406869 -0.006691 -0.000536 3 O 0.115388 -0.006691 7.995520 0.252753 4 H -0.005090 -0.000536 0.252753 0.414129 Mulliken charges: 1 1 O -0.326212 2 H 0.344436 3 O -0.356969 4 H 0.338745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.018224 3 O -0.018224 Electronic spatial extent (au): = 78.5224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2235 Y= 0.2045 Z= 1.7632 Tot= 1.7890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9091 YY= -10.3968 ZZ= -11.6713 XY= -3.3457 XZ= 0.3554 YZ= 0.0336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4167 YY= -0.0711 ZZ= -1.3455 XY= -3.3457 XZ= 0.3554 YZ= 0.0336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3945 YYY= 0.3705 ZZZ= 1.0401 XYY= -0.2759 XXY= -0.1160 XXZ= 2.7830 XZZ= 0.2269 YZZ= 0.0342 YYZ= 0.8185 XYZ= -1.5640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.0318 YYYY= -10.3651 ZZZZ= -9.6678 XXXY= -5.2823 XXXZ= 0.9666 YYYX= -2.6667 YYYZ= 0.1501 ZZZX= 0.2497 ZZZY= -0.0138 XXYY= -10.0448 XXZZ= -11.2991 YYZZ= -3.1326 XXYZ= -0.1914 YYXZ= 0.0199 ZZXY= -1.0220 N-N= 3.291498134819D+01 E-N=-4.238801765096D+02 KE= 1.500890656411D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.217627 29.038212 2 O -19.211176 29.037656 3 O -1.042439 2.589076 4 O -0.934840 2.881984 5 O -0.496765 2.036287 6 O -0.464690 2.171684 7 O -0.383105 2.298278 8 O -0.325355 2.438707 9 O -0.295415 2.552650 10 V -0.098065 3.071458 11 V 0.076180 1.184445 12 V 0.111438 1.338403 13 V 0.738314 2.745450 14 V 0.758879 2.501323 15 V 0.810554 3.145921 16 V 0.817206 3.190395 17 V 0.940424 2.630252 18 V 0.951184 3.157973 19 V 0.985088 3.433674 20 V 1.019500 3.084175 21 V 1.147116 2.746350 22 V 1.267486 2.443434 23 V 1.468928 2.515462 24 V 1.519647 2.542021 25 V 1.581359 2.712401 26 V 1.616190 2.611921 27 V 1.675089 2.945750 28 V 1.884935 2.941570 29 V 2.016752 3.092818 30 V 2.336701 3.649304 31 V 2.359502 3.686267 32 V 2.619518 3.572754 33 V 2.645161 3.666657 34 V 2.659249 3.593178 35 V 2.741673 3.807134 36 V 2.868465 4.120002 37 V 3.310753 7.384417 38 V 3.435773 6.622376 39 V 3.546028 7.418133 40 V 3.715702 8.902313 Total kinetic energy from orbitals= 1.500890656411D+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: Hydrogen peroxide optimization Storage needed: 5044 in NPA, 6551 in NBO ( 268435352 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -19.08772 2 O 1 S Val( 2S) 1.84443 -0.94037 3 O 1 S Ryd( 3S) 0.00259 1.33858 4 O 1 S Ryd( 4S) 0.00002 3.48373 5 O 1 px Val( 2p) 1.00874 -0.26895 6 O 1 px Ryd( 3p) 0.00093 0.98307 7 O 1 py Val( 2p) 1.69041 -0.30496 8 O 1 py Ryd( 3p) 0.00065 0.95261 9 O 1 pz Val( 2p) 1.90887 -0.31369 10 O 1 pz Ryd( 3p) 0.00061 0.91377 11 O 1 dxy Ryd( 3d) 0.00078 2.03327 12 O 1 dxz Ryd( 3d) 0.00041 1.90133 13 O 1 dyz Ryd( 3d) 0.00151 2.24269 14 O 1 dx2y2 Ryd( 3d) 0.00128 2.32416 15 O 1 dz2 Ryd( 3d) 0.00123 1.99750 16 H 2 S Val( 1S) 0.51690 0.14164 17 H 2 S Ryd( 2S) 0.00162 0.57691 18 H 2 px Ryd( 2p) 0.00040 2.33821 19 H 2 py Ryd( 2p) 0.00116 2.83252 20 H 2 pz Ryd( 2p) 0.00121 2.42771 21 O 3 S Cor( 1S) 1.99991 -19.08860 22 O 3 S Val( 2S) 1.83551 -0.92886 23 O 3 S Ryd( 3S) 0.00267 1.30901 24 O 3 S Ryd( 4S) 0.00001 3.49507 25 O 3 px Val( 2p) 1.04157 -0.26734 26 O 3 px Ryd( 3p) 0.00122 1.01089 27 O 3 py Val( 2p) 1.74130 -0.30517 28 O 3 py Ryd( 3p) 0.00059 0.94191 29 O 3 pz Val( 2p) 1.86554 -0.30895 30 O 3 pz Ryd( 3p) 0.00055 0.92389 31 O 3 dxy Ryd( 3d) 0.00074 2.12738 32 O 3 dxz Ryd( 3d) 0.00059 2.00693 33 O 3 dyz Ryd( 3d) 0.00137 2.22184 34 O 3 dx2y2 Ryd( 3d) 0.00088 2.17005 35 O 3 dz2 Ryd( 3d) 0.00132 1.97216 36 H 4 S Val( 1S) 0.51828 0.14211 37 H 4 S Ryd( 2S) 0.00152 0.55575 38 H 4 px Ryd( 2p) 0.00042 2.43707 39 H 4 py Ryd( 2p) 0.00116 2.66922 40 H 4 pz Ryd( 2p) 0.00117 2.49895 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.46237 1.99991 6.45244 0.01002 8.46237 H 2 0.47871 0.00000 0.51690 0.00439 0.52129 O 3 -0.49378 1.99991 6.48393 0.00995 8.49378 H 4 0.47745 0.00000 0.51828 0.00428 0.52255 ======================================================================= * Total * 0.00000 3.99982 13.97154 0.02864 18.00000 Natural Population -------------------------------------------------------- Core 3.99982 ( 99.9955% of 4) Valence 13.97154 ( 99.7967% of 14) Natural Minimal Basis 17.97136 ( 99.8409% of 18) Natural Rydberg Basis 0.02864 ( 0.1591% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.84)2p( 4.61)3d( 0.01) H 2 1S( 0.52) O 3 [core]2S( 1.84)2p( 4.65) H 4 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 17.98481 0.01519 2 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99982 ( 99.996% of 4) Valence Lewis 13.98499 ( 99.893% of 14) ================== ============================ Total Lewis 17.98481 ( 99.916% of 18) ----------------------------------------------------- Valence non-Lewis 0.00594 ( 0.033% of 18) Rydberg non-Lewis 0.00924 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.01519 ( 0.084% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99804) BD ( 1) O 1 - H 2 ( 74.11%) 0.8609* O 1 s( 22.30%)p 3.48( 77.59%)d 0.00( 0.11%) 0.0000 0.4709 -0.0351 -0.0011 -0.1995 -0.0179 0.7549 0.0127 0.4071 0.0087 -0.0051 -0.0042 0.0254 -0.0175 -0.0087 ( 25.89%) 0.5088* H 2 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0013 0.0075 -0.0369 -0.0184 2. (1.99766) BD ( 1) O 1 - O 3 ( 49.22%) 0.7016* O 1 s( 4.44%)p21.48( 95.44%)d 0.03( 0.12%) 0.0000 0.2104 -0.0119 0.0040 0.9697 0.0135 0.1150 -0.0082 0.0191 -0.0117 0.0218 0.0139 0.0054 0.0164 -0.0154 ( 50.78%) 0.7126* O 3 s( 5.60%)p16.85( 94.31%)d 0.02( 0.10%) 0.0000 0.2363 -0.0101 0.0033 -0.9386 -0.0137 -0.2300 0.0044 0.0935 -0.0126 0.0182 -0.0158 -0.0089 0.0128 -0.0127 3. (1.99712) BD ( 1) O 3 - H 4 ( 74.10%) 0.8608* O 3 s( 23.09%)p 3.33( 76.81%)d 0.00( 0.10%) 0.0000 -0.4792 0.0349 0.0010 -0.3277 -0.0204 0.6462 0.0105 -0.4925 -0.0098 0.0110 -0.0099 0.0264 0.0093 0.0023 ( 25.90%) 0.5090* H 4 s( 99.83%)p 0.00( 0.17%) -0.9991 0.0013 0.0185 -0.0304 0.0220 4. (1.99991) CR ( 1) O 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 1) O 3 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99888) LP ( 1) O 1 s( 60.32%)p 0.66( 39.66%)d 0.00( 0.03%) 0.0000 0.7765 0.0153 -0.0003 -0.1005 0.0036 -0.5992 0.0079 0.1655 -0.0033 -0.0054 -0.0015 0.0003 0.0139 0.0073 7. (1.99689) LP ( 2) O 1 s( 13.08%)p 6.64( 86.85%)d 0.01( 0.07%) 0.0000 0.3616 0.0049 0.0005 -0.0886 0.0046 0.2353 -0.0046 -0.8973 0.0115 -0.0020 -0.0035 -0.0161 -0.0066 -0.0192 8. (1.99856) LP ( 1) O 3 s( 28.09%)p 2.56( 71.86%)d 0.00( 0.05%) 0.0000 0.5298 0.0118 -0.0004 -0.0009 -0.0004 0.7256 -0.0112 0.4382 -0.0063 -0.0004 0.0017 0.0002 0.0162 0.0158 9. (1.99784) LP ( 2) O 3 s( 43.36%)p 1.31( 56.60%)d 0.00( 0.04%) 0.0000 0.6584 0.0115 0.0002 0.0989 -0.0056 -0.0304 0.0009 -0.7451 0.0088 -0.0038 0.0015 0.0109 0.0001 -0.0177 10. (0.00077) RY*( 1) O 1 s( 13.45%)p 4.50( 60.52%)d 1.94( 26.03%) 0.0000 -0.0035 0.3659 -0.0253 -0.0013 -0.5625 0.0089 0.4607 -0.0053 -0.2764 0.3792 -0.1255 0.0353 0.2701 -0.1629 11. (0.00025) RY*( 2) O 1 s( 0.48%)p13.58( 6.53%)d99.99( 92.99%) 0.0000 0.0032 0.0691 0.0053 -0.0119 -0.0391 -0.0027 0.0652 0.0000 0.2437 0.4467 0.8196 -0.0091 -0.2177 0.1053 12. (0.00011) RY*( 3) O 1 s( 5.24%)p 6.96( 36.46%)d11.13( 58.30%) 0.0000 -0.0005 0.2160 -0.0755 0.0271 0.0190 0.0042 0.5733 -0.0079 -0.1866 -0.5379 0.1325 0.0102 -0.4483 0.2738 13. (0.00000) RY*( 4) O 1 s( 0.03%)p99.99( 52.09%)d99.99( 47.88%) 14. (0.00000) RY*( 5) O 1 s( 1.95%)p45.77( 89.30%)d 4.48( 8.75%) 15. (0.00000) RY*( 6) O 1 s( 99.43%)p 0.00( 0.37%)d 0.00( 0.21%) 16. (0.00000) RY*( 7) O 1 s( 73.45%)p 0.29( 21.57%)d 0.07( 4.98%) 17. (0.00000) RY*( 8) O 1 s( 0.03%)p 7.43( 0.19%)d99.99( 99.78%) 18. (0.00000) RY*( 9) O 1 s( 0.14%)p13.18( 1.81%)d99.99( 98.05%) 19. (0.00000) RY*(10) O 1 s( 5.68%)p 5.57( 31.61%)d11.04( 62.71%) 20. (0.00180) RY*( 1) H 2 s( 77.27%)p 0.29( 22.73%) 0.0041 0.8790 -0.1129 -0.1607 0.4345 21. (0.00115) RY*( 2) H 2 s( 20.07%)p 3.98( 79.93%) 0.0047 0.4480 -0.0881 0.4699 -0.7555 22. (0.00051) RY*( 3) H 2 s( 0.51%)p99.99( 99.49%) 0.0175 0.0690 0.8193 0.5060 0.2602 23. (0.00001) RY*( 4) H 2 s( 2.33%)p41.89( 97.67%) 24. (0.00090) RY*( 1) O 3 s( 19.48%)p 3.00( 58.38%)d 1.14( 22.14%) 0.0000 -0.0029 0.4404 -0.0297 -0.0021 0.6580 -0.0114 -0.3705 -0.0033 -0.1163 0.4310 0.0619 -0.0353 0.1596 -0.0711 25. (0.00028) RY*( 2) O 3 s( 8.35%)p 0.48( 3.97%)d10.50( 87.68%) 0.0000 0.0082 0.2883 0.0181 0.0136 -0.0889 -0.0084 0.0713 0.0099 0.1624 0.2082 -0.8438 -0.0175 -0.3126 0.1528 26. (0.00010) RY*( 3) O 3 s( 1.81%)p24.13( 43.79%)d29.98( 54.39%) 27. (0.00000) RY*( 4) O 3 s( 11.29%)p 5.12( 57.74%)d 2.74( 30.97%) 28. (0.00000) RY*( 5) O 3 s( 0.05%)p99.99( 95.51%)d93.91( 4.44%) 29. (0.00000) RY*( 6) O 3 s( 99.20%)p 0.01( 0.54%)d 0.00( 0.26%) 30. (0.00000) RY*( 7) O 3 s( 59.08%)p 0.51( 30.30%)d 0.18( 10.62%) 31. (0.00000) RY*( 8) O 3 s( 0.04%)p 3.39( 0.15%)d99.99( 99.81%) 32. (0.00000) RY*( 9) O 3 s( 0.48%)p17.30( 8.38%)d99.99( 91.14%) 33. (0.00000) RY*(10) O 3 s( 0.09%)p17.90( 1.66%)d99.99( 98.25%) 34. (0.00173) RY*( 1) H 4 s( 71.72%)p 0.39( 28.28%) 0.0063 0.8468 0.0026 0.1896 0.4969 35. (0.00114) RY*( 2) H 4 s( 24.05%)p 3.16( 75.95%) 0.0072 0.4904 0.0037 -0.6397 -0.5918 36. (0.00049) RY*( 3) H 4 s( 1.80%)p54.69( 98.20%) -0.0103 0.1336 0.7476 0.4960 -0.4208 37. (0.00001) RY*( 4) H 4 s( 2.61%)p37.34( 97.39%) 38. (0.00075) BD*( 1) O 1 - H 2 ( 25.89%) 0.5088* O 1 s( 22.30%)p 3.48( 77.59%)d 0.00( 0.11%) 0.0000 -0.4709 0.0351 0.0011 0.1995 0.0179 -0.7549 -0.0127 -0.4071 -0.0087 0.0051 0.0042 -0.0254 0.0175 0.0087 ( 74.11%) -0.8609* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0013 -0.0075 0.0369 0.0184 39. (0.00270) BD*( 1) O 1 - O 3 ( 50.78%) 0.7126* O 1 s( 4.44%)p21.48( 95.44%)d 0.03( 0.12%) 0.0000 0.2104 -0.0119 0.0040 0.9697 0.0135 0.1150 -0.0082 0.0191 -0.0117 0.0218 0.0139 0.0054 0.0164 -0.0154 ( 49.22%) -0.7016* O 3 s( 5.60%)p16.85( 94.31%)d 0.02( 0.10%) 0.0000 0.2363 -0.0101 0.0033 -0.9386 -0.0137 -0.2300 0.0044 0.0935 -0.0126 0.0182 -0.0158 -0.0089 0.0128 -0.0127 40. (0.00250) BD*( 1) O 3 - H 4 ( 25.90%) 0.5090* O 3 s( 23.09%)p 3.33( 76.81%)d 0.00( 0.10%) 0.0000 0.4792 -0.0349 -0.0010 0.3277 0.0204 -0.6462 -0.0105 0.4925 0.0098 -0.0110 0.0099 -0.0264 -0.0093 -0.0023 ( 74.10%) -0.8608* H 4 s( 99.83%)p 0.00( 0.17%) 0.9991 -0.0013 -0.0185 0.0304 -0.0220 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) O 1 - O 3 90.8 7.5 89.6 6.2 1.7 85.3 193.3 7.1 3. BD ( 1) O 3 - H 4 57.0 301.5 55.9 297.9 3.1 -- -- -- 6. LP ( 1) O 1 -- -- 74.9 260.7 -- -- -- -- 7. LP ( 2) O 1 -- -- 164.5 110.0 -- -- -- -- 8. LP ( 1) O 3 -- -- 58.8 90.1 -- -- -- -- 9. LP ( 2) O 3 -- -- 172.4 342.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - H 2 / 24. RY*( 1) O 3 0.85 2.11 0.038 2. BD ( 1) O 1 - O 3 / 22. RY*( 3) H 2 0.59 2.92 0.037 2. BD ( 1) O 1 - O 3 / 36. RY*( 3) H 4 0.59 2.85 0.037 3. BD ( 1) O 3 - H 4 / 10. RY*( 1) O 1 0.75 2.15 0.036 3. BD ( 1) O 3 - H 4 / 39. BD*( 1) O 1 - O 3 1.03 0.67 0.023 5. CR ( 1) O 3 / 39. BD*( 1) O 1 - O 3 0.57 19.01 0.093 6. LP ( 1) O 1 / 21. RY*( 2) H 2 0.56 2.64 0.034 7. LP ( 2) O 1 / 20. RY*( 1) H 2 1.38 1.39 0.039 7. LP ( 2) O 1 / 21. RY*( 2) H 2 1.22 2.34 0.048 7. LP ( 2) O 1 / 40. BD*( 1) O 3 - H 4 0.65 0.88 0.021 8. LP ( 1) O 3 / 35. RY*( 2) H 4 1.53 2.38 0.054 9. LP ( 2) O 3 / 34. RY*( 1) H 4 1.48 1.66 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O2) 1. BD ( 1) O 1 - H 2 1.99804 -0.74659 24(v) 2. BD ( 1) O 1 - O 3 1.99766 -0.52184 36(v),22(v) 3. BD ( 1) O 3 - H 4 1.99712 -0.74874 39(g),10(v) 4. CR ( 1) O 1 1.99991 -19.08757 5. CR ( 1) O 3 1.99991 -19.08844 39(g) 6. LP ( 1) O 1 1.99888 -0.69776 21(v) 7. LP ( 2) O 1 1.99689 -0.39829 20(v),21(v),40(v) 8. LP ( 1) O 3 1.99856 -0.49259 35(v) 9. LP ( 2) O 3 1.99784 -0.57679 34(v) 10. RY*( 1) O 1 0.00077 1.40354 11. RY*( 2) O 1 0.00025 1.86712 12. RY*( 3) O 1 0.00011 1.64309 13. RY*( 4) O 1 0.00000 1.52153 14. RY*( 5) O 1 0.00000 1.04010 15. RY*( 6) O 1 0.00000 3.49808 16. RY*( 7) O 1 0.00000 1.37106 17. RY*( 8) O 1 0.00000 2.23448 18. RY*( 9) O 1 0.00000 2.04214 19. RY*( 10) O 1 0.00000 1.54374 20. RY*( 1) H 2 0.00180 0.98880 21. RY*( 2) H 2 0.00115 1.93985 22. RY*( 3) H 2 0.00051 2.40075 23. RY*( 4) H 2 0.00001 2.82872 24. RY*( 1) O 3 0.00090 1.36643 25. RY*( 2) O 3 0.00028 1.83989 26. RY*( 3) O 3 0.00010 1.62764 27. RY*( 4) O 3 0.00000 1.38883 28. RY*( 5) O 3 0.00000 1.00073 29. RY*( 6) O 3 0.00000 3.50868 30. RY*( 7) O 3 0.00000 1.30671 31. RY*( 8) O 3 0.00000 2.22249 32. RY*( 9) O 3 0.00000 1.96588 33. RY*( 10) O 3 0.00000 1.94608 34. RY*( 1) H 4 0.00173 1.08497 35. RY*( 2) H 4 0.00114 1.88561 36. RY*( 3) H 4 0.00049 2.32704 37. RY*( 4) H 4 0.00001 2.84579 38. BD*( 1) O 1 - H 2 0.00075 0.47556 39. BD*( 1) O 1 - O 3 0.00270 -0.07919 40. BD*( 1) O 3 - H 4 0.00250 0.47779 ------------------------------- Total Lewis 17.98481 ( 99.9156%) Valence non-Lewis 0.00594 ( 0.0330%) Rydberg non-Lewis 0.00924 ( 0.0514%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.070650485 -0.028552320 -0.003077058 2 1 0.007050995 0.012561222 0.007687468 3 8 -0.059690508 0.034985036 -0.016251938 4 1 -0.018010973 -0.018993938 0.011641528 ------------------------------------------------------------------- Cartesian Forces: Max 0.070650485 RMS 0.031562791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077701558 RMS 0.038009640 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55473 R2 0.00000 0.18006 R3 0.00000 0.00000 0.55473 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.18006 0.55473 Eigenvalues --- 0.55473 RFO step: Lambda=-3.93379932D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.14501525 RMS(Int)= 0.02302077 Iteration 2 RMS(Cart)= 0.02021092 RMS(Int)= 0.00004384 Iteration 3 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.01375 0.00000 0.01625 0.01625 1.83039 R2 3.21253 -0.07770 0.00000 -0.24877 -0.24877 2.96376 R3 1.81414 0.01499 0.00000 0.01772 0.01772 1.83186 A1 1.69437 -0.01599 0.00000 -0.05634 -0.05634 1.63803 A2 1.91114 -0.04429 0.00000 -0.15608 -0.15608 1.75506 D1 2.03994 0.00004 0.00000 0.00069 0.00069 2.04063 Item Value Threshold Converged? Maximum Force 0.077702 0.000450 NO RMS Force 0.038010 0.000300 NO Maximum Displacement 0.242812 0.001800 NO RMS Displacement 0.161750 0.001200 NO Predicted change in Energy=-1.969768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.995789 0.671663 0.005472 2 1 0 -5.109605 1.494550 0.503559 3 8 0 -3.431365 0.779606 -0.020280 4 1 0 -3.190344 -0.012734 0.483505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.968601 0.000000 3 O 1.568355 1.897904 0.000000 4 H 1.989107 2.440465 0.969378 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.782588 -0.113766 -0.050041 2 1 0 -0.961674 0.704775 0.435866 3 8 0 0.769974 0.107952 -0.061361 4 1 0 1.062582 -0.658263 0.455347 --------------------------------------------------------------------- Rotational constants (GHZ): 294.6007028 23.0568324 22.2837130 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 34.9076984465 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.37D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.025637 0.002595 0.005710 Ang= -3.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.537388415 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.049293078 -0.000396851 0.002064845 2 1 -0.004385870 0.002047932 0.000680019 3 8 -0.039000885 0.002335071 -0.004270551 4 1 -0.005906323 -0.003986152 0.001525687 ------------------------------------------------------------------- Cartesian Forces: Max 0.049293078 RMS 0.018384735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044863191 RMS 0.019311796 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.13D-02 DEPred=-1.97D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55796 R2 0.00084 0.12616 R3 0.00371 0.00035 0.55900 A1 -0.01246 0.02637 -0.01399 0.19188 A2 -0.00970 -0.00008 -0.01113 0.03610 0.18905 D1 -0.00090 0.00267 -0.00101 0.00190 0.00259 D1 D1 0.00240 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11450 0.16237 0.22864 0.55473 Eigenvalues --- 0.56391 RFO step: Lambda=-5.49930528D-03 EMin= 2.29835555D-03 Quartic linear search produced a step of 0.49625. Iteration 1 RMS(Cart)= 0.10316477 RMS(Int)= 0.02862773 Iteration 2 RMS(Cart)= 0.02403781 RMS(Int)= 0.00019786 Iteration 3 RMS(Cart)= 0.00016611 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83039 0.00260 0.00807 -0.00295 0.00511 1.83550 R2 2.96376 -0.04486 -0.12345 -0.13280 -0.25625 2.70751 R3 1.83186 0.00258 0.00879 -0.00391 0.00489 1.83675 A1 1.63803 0.00747 -0.02796 0.12173 0.09377 1.73180 A2 1.75506 -0.01242 -0.07745 0.03944 -0.03801 1.71705 D1 2.04063 0.00125 0.00034 0.23022 0.23056 2.27119 Item Value Threshold Converged? Maximum Force 0.044863 0.000450 NO RMS Force 0.019312 0.000300 NO Maximum Displacement 0.186811 0.001800 NO RMS Displacement 0.121078 0.001200 NO Predicted change in Energy=-8.695983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.896933 0.651643 0.066936 2 1 0 -5.132218 1.510201 0.455463 3 8 0 -3.473446 0.805625 0.014495 4 1 0 -3.224506 -0.034384 0.435363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.971306 0.000000 3 O 1.432751 1.855372 0.000000 4 H 1.844826 2.454693 0.971965 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.704522 -0.125175 -0.045587 2 1 0 -1.010374 0.702320 0.360789 3 8 0 0.706044 0.125980 -0.044366 4 1 0 0.998199 -0.708761 0.358833 --------------------------------------------------------------------- Rotational constants (GHZ): 297.4000408 27.5028657 25.9789303 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.1440226280 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.04D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.015995 0.004335 -0.010406 Ang= -2.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.542568815 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.016486348 0.003968608 0.000070371 2 1 -0.001979228 -0.001927752 0.000015714 3 8 0.015041349 -0.004929596 0.000596580 4 1 0.003424227 0.002888741 -0.000682665 ------------------------------------------------------------------- Cartesian Forces: Max 0.016486348 RMS 0.006871581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018130023 RMS 0.008267867 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.18D-03 DEPred=-8.70D-03 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 8.4853D-01 1.0780D+00 Trust test= 5.96D-01 RLast= 3.59D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55772 R2 -0.00681 0.24978 R3 0.00367 -0.01013 0.55920 A1 -0.01402 0.05163 -0.01584 0.19098 A2 -0.01305 0.05997 -0.01567 0.04431 0.21530 D1 0.00012 -0.00634 0.00017 0.00093 -0.00145 D1 D1 0.00262 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.15629 0.17098 0.32500 0.55472 Eigenvalues --- 0.56618 RFO step: Lambda=-7.68446539D-04 EMin= 2.43035149D-03 Quartic linear search produced a step of -0.20723. Iteration 1 RMS(Cart)= 0.08704771 RMS(Int)= 0.07196170 Iteration 2 RMS(Cart)= 0.06596370 RMS(Int)= 0.00404861 Iteration 3 RMS(Cart)= 0.00318056 RMS(Int)= 0.00000202 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83550 -0.00122 -0.00106 0.00016 -0.00090 1.83460 R2 2.70751 0.01813 0.05310 0.01569 0.06880 2.77630 R3 1.83675 -0.00192 -0.00101 -0.00068 -0.00169 1.83506 A1 1.73180 0.00441 -0.01943 0.02237 0.00293 1.73474 A2 1.71705 0.00746 0.00788 0.00780 0.01568 1.73273 D1 2.27119 -0.00113 -0.04778 0.42299 0.37521 2.64640 Item Value Threshold Converged? Maximum Force 0.018130 0.000450 NO RMS Force 0.008268 0.000300 NO Maximum Displacement 0.161310 0.001800 NO RMS Displacement 0.148702 0.001200 NO Predicted change in Energy=-2.464442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.913913 0.642043 0.151699 2 1 0 -5.175892 1.550828 0.370762 3 8 0 -3.456328 0.818591 0.099794 4 1 0 -3.180969 -0.078378 0.350001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970831 0.000000 3 O 1.469156 1.888517 0.000000 4 H 1.887174 2.575745 0.971071 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.721822 -0.135726 -0.026134 2 1 0 -1.049188 0.747539 0.208785 3 8 0 0.722018 0.135834 -0.026044 4 1 0 1.047620 -0.748408 0.208642 --------------------------------------------------------------------- Rotational constants (GHZ): 300.4111174 26.4155984 24.5269475 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.4627600580 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.13D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001254 -0.000330 -0.002535 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.542454213 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002553176 -0.001566434 -0.000757097 2 1 0.002531348 -0.000575551 0.000615809 3 8 -0.002726879 0.001251864 -0.000526664 4 1 -0.002357645 0.000890121 0.000667952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726879 RMS 0.001651797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004792173 RMS 0.003168943 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.15D-04 DEPred=-2.46D-04 R=-4.65D-01 Trust test=-4.65D-01 RLast= 3.82D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55703 R2 0.00571 0.34242 R3 0.00237 0.00478 0.55705 A1 -0.00988 0.09225 -0.01085 0.20359 A2 -0.00762 0.11078 -0.00914 0.06293 0.24071 D1 0.00033 -0.00701 0.00051 0.00166 -0.00092 D1 D1 0.00255 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58184. Iteration 1 RMS(Cart)= 0.07860901 RMS(Int)= 0.00941692 Iteration 2 RMS(Cart)= 0.00862208 RMS(Int)= 0.00006421 Iteration 3 RMS(Cart)= 0.00004909 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83460 -0.00108 0.00052 0.00000 0.00052 1.83513 R2 2.77630 -0.00479 -0.04003 0.00000 -0.04003 2.73627 R3 1.83506 -0.00132 0.00098 0.00000 0.00098 1.83604 A1 1.73474 -0.00417 -0.00171 0.00000 -0.00171 1.73303 A2 1.73273 -0.00380 -0.00912 0.00000 -0.00912 1.72361 D1 2.64640 -0.00159 -0.21831 0.00000 -0.21831 2.42809 Item Value Threshold Converged? Maximum Force 0.004792 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.095118 0.001800 NO RMS Displacement 0.086025 0.001200 NO Predicted change in Energy=-1.338783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.903876 0.646473 0.101591 2 1 0 -5.152219 1.529395 0.420691 3 8 0 -3.466372 0.812341 0.049638 4 1 0 -3.204635 -0.055124 0.400335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.971107 0.000000 3 O 1.447974 1.869205 0.000000 4 H 1.862500 2.510816 0.971591 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.711644 -0.130296 -0.037528 2 1 0 -1.027901 0.724277 0.298233 3 8 0 0.712601 0.130770 -0.036920 4 1 0 1.020241 -0.728070 0.297357 --------------------------------------------------------------------- Rotational constants (GHZ): 298.7216739 27.0569430 25.3392636 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.8545979888 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.08D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000684 -0.000164 -0.001259 Ang= 0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000569 0.000167 0.001278 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.542761435 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.008129578 0.001682274 -0.000398106 2 1 0.000053436 -0.001489529 0.000416374 3 8 0.007249991 -0.002400527 -0.000082385 4 1 0.000826151 0.002207782 0.000064118 ------------------------------------------------------------------- Cartesian Forces: Max 0.008129578 RMS 0.003358647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007996190 RMS 0.003593029 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55768 R2 0.00246 0.33170 R3 0.00285 0.00053 0.55725 A1 -0.00453 0.08055 -0.00453 0.21186 A2 -0.00654 0.10150 -0.00807 0.06315 0.23766 D1 0.00129 -0.00109 0.00158 0.00506 0.00266 D1 D1 0.00298 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.16024 0.17908 0.44143 0.55463 Eigenvalues --- 0.56095 RFO step: Lambda=-8.41838165D-04 EMin= 2.79757275D-03 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.07393584 RMS(Int)= 0.08874512 Iteration 2 RMS(Cart)= 0.07621124 RMS(Int)= 0.00873397 Iteration 3 RMS(Cart)= 0.00765009 RMS(Int)= 0.00005397 Iteration 4 RMS(Cart)= 0.00004339 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83513 -0.00123 0.00000 -0.00123 -0.00123 1.83389 R2 2.73627 0.00800 0.00000 0.02020 0.02020 2.75647 R3 1.83604 -0.00173 0.00000 -0.00182 -0.00182 1.83422 A1 1.73303 0.00062 0.00000 0.00349 0.00349 1.73652 A2 1.72361 0.00248 0.00000 0.00541 0.00541 1.72901 D1 2.42809 -0.00159 -0.00003 -0.41632 -0.41634 2.01175 Item Value Threshold Converged? Maximum Force 0.007996 0.000450 NO RMS Force 0.003593 0.000300 NO Maximum Displacement 0.170085 0.001800 NO RMS Displacement 0.155249 0.001200 NO Predicted change in Energy=-4.940417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.915278 0.674596 0.011586 2 1 0 -5.117138 1.482545 0.509837 3 8 0 -3.461229 0.779391 -0.037931 4 1 0 -3.233457 -0.003447 0.488763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970455 0.000000 3 O 1.458661 1.880561 0.000000 4 H 1.875090 2.399348 0.970629 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.719856 -0.114446 -0.057432 2 1 0 -1.005235 0.657500 0.456805 3 8 0 0.720650 0.114975 -0.056517 4 1 0 0.998885 -0.661731 0.454789 --------------------------------------------------------------------- Rotational constants (GHZ): 297.6502096 26.2994002 25.3741118 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6713376876 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.11D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000252 -0.000060 0.004055 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.543150305 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001321863 0.001094787 -0.000169623 2 1 -0.000871554 0.000263326 -0.000174586 3 8 -0.002062320 -0.001425429 0.000777390 4 1 0.001612010 0.000067317 -0.000433182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062320 RMS 0.001061217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002994740 RMS 0.001410602 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 6 DE= -3.89D-04 DEPred=-4.94D-04 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 7.1352D-01 1.2507D+00 Trust test= 7.87D-01 RLast= 4.17D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55972 R2 0.00200 0.23960 R3 0.00435 0.00488 0.55767 A1 -0.00343 0.04553 -0.00140 0.18863 A2 -0.00535 0.02982 -0.00384 0.03632 0.20269 D1 0.00202 -0.00818 0.00208 0.00634 0.00566 D1 D1 0.00501 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.15381 0.18842 0.28925 0.55425 Eigenvalues --- 0.56338 RFO step: Lambda=-4.58702287D-05 EMin= 4.19658642D-03 Quartic linear search produced a step of -0.15672. Iteration 1 RMS(Cart)= 0.02680887 RMS(Int)= 0.00059210 Iteration 2 RMS(Cart)= 0.00043479 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83389 0.00031 0.00019 0.00029 0.00048 1.83437 R2 2.75647 -0.00056 -0.00316 0.00071 -0.00245 2.75402 R3 1.83422 0.00009 0.00028 -0.00025 0.00004 1.83426 A1 1.73652 0.00147 -0.00055 0.00440 0.00385 1.74037 A2 1.72901 0.00299 -0.00085 0.01355 0.01270 1.74172 D1 2.01175 0.00062 0.06525 -0.00211 0.06313 2.07488 Item Value Threshold Converged? Maximum Force 0.002995 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.027156 0.001800 NO RMS Displacement 0.026752 0.001200 NO Predicted change in Energy=-4.799260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.915760 0.672171 0.023705 2 1 0 -5.126917 1.493134 0.496681 3 8 0 -3.463323 0.782166 -0.023560 4 1 0 -3.221102 -0.014386 0.475431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970708 0.000000 3 O 1.457362 1.882464 0.000000 4 H 1.883423 2.430062 0.970649 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.719151 -0.117942 -0.053966 2 1 0 -1.014094 0.668791 0.432176 3 8 0 0.719010 0.117848 -0.054119 4 1 0 1.015214 -0.668038 0.432507 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1017869 26.3643374 25.3176364 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.6757493752 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.11D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001626 -0.000345 -0.001656 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.543190170 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000815211 0.000034655 0.000035395 2 1 0.000020545 -0.000059490 -0.000010417 3 8 -0.000688204 0.000052496 -0.000064975 4 1 -0.000147552 -0.000027660 0.000039997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815211 RMS 0.000313027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830136 RMS 0.000359117 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -3.99D-05 DEPred=-4.80D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 1.2000D+00 1.9369D-01 Trust test= 8.31D-01 RLast= 6.46D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.56178 R2 0.00795 0.25373 R3 0.00613 0.00823 0.55918 A1 -0.00125 0.06768 0.00111 0.18291 A2 -0.00504 0.07158 -0.00497 0.02674 0.19879 D1 0.00300 -0.00443 0.00219 0.00961 0.01309 D1 D1 0.00699 ITU= 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.13632 0.16446 0.33610 0.55423 Eigenvalues --- 0.56725 RFO step: Lambda=-3.59866549D-06 EMin= 5.02030640D-03 Quartic linear search produced a step of -0.04651. Iteration 1 RMS(Cart)= 0.00484040 RMS(Int)= 0.00001958 Iteration 2 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83437 -0.00006 -0.00002 0.00005 0.00003 1.83440 R2 2.75402 -0.00083 0.00011 -0.00434 -0.00422 2.74979 R3 1.83426 0.00001 0.00000 0.00013 0.00012 1.83438 A1 1.74037 -0.00001 -0.00018 0.00224 0.00206 1.74243 A2 1.74172 -0.00028 -0.00059 0.00124 0.00065 1.74237 D1 2.07488 -0.00004 -0.00294 -0.00947 -0.01241 2.06247 Item Value Threshold Converged? Maximum Force 0.000830 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.004990 0.001800 NO RMS Displacement 0.004841 0.001200 NO Predicted change in Energy=-1.881836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.914530 0.673314 0.021325 2 1 0 -5.125925 1.491396 0.499192 3 8 0 -3.464168 0.780960 -0.026201 4 1 0 -3.222479 -0.012586 0.477940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970723 0.000000 3 O 1.455127 1.882072 0.000000 4 H 1.882018 2.426009 0.970714 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.718009 -0.117500 -0.054602 2 1 0 -1.014149 0.665530 0.436794 3 8 0 0.718016 0.117502 -0.054596 4 1 0 1.014091 -0.665547 0.436789 --------------------------------------------------------------------- Rotational constants (GHZ): 299.2195702 26.4232736 25.3964984 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7135984403 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.10D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 0.000054 -0.000114 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.543191226 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000328671 -0.000039496 0.000041190 2 1 0.000051244 -0.000026844 -0.000033368 3 8 0.000321745 0.000046542 0.000020070 4 1 -0.000044318 0.000019798 -0.000027891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328671 RMS 0.000136920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281739 RMS 0.000125357 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 DE= -1.06D-06 DEPred=-1.88D-06 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.2000D+00 3.9848D-02 Trust test= 5.61D-01 RLast= 1.33D-02 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.56068 R2 -0.00126 0.29786 R3 0.00520 0.00185 0.55823 A1 0.00377 0.05608 0.00753 0.19147 A2 -0.00634 0.05468 -0.00615 0.02642 0.19535 D1 0.00284 0.00037 0.00199 0.00880 0.01339 D1 D1 0.00697 ITU= 1 1 1 0 -1 1 1 Eigenvalues --- 0.00562 0.16580 0.17327 0.34652 0.55418 Eigenvalues --- 0.56516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.12312713D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69248 0.30752 Iteration 1 RMS(Cart)= 0.00232567 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83440 -0.00005 -0.00001 -0.00011 -0.00012 1.83428 R2 2.74979 0.00028 0.00130 0.00000 0.00130 2.75109 R3 1.83438 -0.00004 -0.00004 -0.00006 -0.00010 1.83428 A1 1.74243 -0.00008 -0.00063 -0.00030 -0.00093 1.74150 A2 1.74237 -0.00006 -0.00020 -0.00081 -0.00101 1.74135 D1 2.06247 0.00002 0.00382 0.00255 0.00636 2.06883 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.002490 0.001800 NO RMS Displacement 0.002326 0.001200 NO Predicted change in Energy=-3.283655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.914764 0.672614 0.022642 2 1 0 -5.126246 1.492116 0.497901 3 8 0 -3.463826 0.781731 -0.024961 4 1 0 -3.222266 -0.013376 0.476674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970658 0.000000 3 O 1.455814 1.881933 0.000000 4 H 1.881828 2.427364 0.970662 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.718321 -0.117691 -0.054323 2 1 0 -1.013989 0.667025 0.434532 3 8 0 0.718336 0.117701 -0.054306 4 1 0 1.013868 -0.667102 0.434499 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1451355 26.4103276 25.3718728 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7034092636 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.10D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000003 0.000074 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.543191531 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022248 0.000014512 -0.000006643 2 1 -0.000001589 -0.000003978 0.000001723 3 8 0.000007888 -0.000021500 0.000007629 4 1 0.000015949 0.000010966 -0.000002709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022248 RMS 0.000012026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033485 RMS 0.000017076 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 8 9 DE= -3.05D-07 DEPred=-3.28D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 6.64D-03 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.55761 R2 0.00192 0.28104 R3 0.00325 0.00604 0.55750 A1 0.00511 0.06089 0.00899 0.19424 A2 -0.00741 0.04640 -0.00783 0.02966 0.19979 D1 0.00248 -0.00028 0.00205 0.00809 0.01095 D1 D1 0.00756 ITU= 0 1 1 1 0 -1 1 Eigenvalues --- 0.00660 0.16130 0.17924 0.33473 0.55437 Eigenvalues --- 0.56150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.75647 0.16902 0.07451 Iteration 1 RMS(Cart)= 0.00037698 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83428 0.00000 0.00003 -0.00002 0.00000 1.83428 R2 2.75109 0.00002 0.00000 0.00002 0.00002 2.75111 R3 1.83428 -0.00001 0.00001 -0.00002 0.00000 1.83428 A1 1.74150 0.00000 0.00007 -0.00004 0.00003 1.74153 A2 1.74135 0.00003 0.00020 -0.00001 0.00019 1.74154 D1 2.06883 -0.00001 -0.00063 -0.00041 -0.00104 2.06780 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-7.496621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4558 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9707 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.7805 -DE/DX = 0.0 ! ! A2 A(1,3,4) 99.7723 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 118.5355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.914764 0.672614 0.022642 2 1 0 -5.126246 1.492116 0.497901 3 8 0 -3.463826 0.781731 -0.024961 4 1 0 -3.222266 -0.013376 0.476674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970658 0.000000 3 O 1.455814 1.881933 0.000000 4 H 1.881828 2.427364 0.970662 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.718321 -0.117691 -0.054323 2 1 0 -1.013989 0.667025 0.434532 3 8 0 0.718336 0.117701 -0.054306 4 1 0 1.013868 -0.667102 0.434499 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1451355 26.4103276 25.3718728 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20261 -19.20253 -1.11004 -0.89350 -0.52172 Alpha occ. eigenvalues -- -0.48723 -0.41143 -0.31746 -0.26960 Alpha virt. eigenvalues -- 0.02461 0.07153 0.11841 0.74441 0.75733 Alpha virt. eigenvalues -- 0.81220 0.83731 0.90093 0.94926 0.97592 Alpha virt. eigenvalues -- 1.01620 1.18326 1.31002 1.41260 1.44262 Alpha virt. eigenvalues -- 1.57323 1.62603 1.95945 2.05113 2.19990 Alpha virt. eigenvalues -- 2.34666 2.36184 2.61371 2.65386 2.69833 Alpha virt. eigenvalues -- 2.87438 2.92484 3.33933 3.43268 3.54276 Alpha virt. eigenvalues -- 3.77099 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20261 -19.20253 -1.11004 -0.89350 -0.52172 1 1 O 1S 0.68541 0.71842 -0.14956 -0.15179 -0.00526 2 2S 0.01815 0.01889 0.33672 0.34717 0.01032 3 2PX 0.00057 0.00020 0.08542 -0.08049 0.34385 4 2PY 0.00071 0.00061 0.05889 0.08580 -0.12403 5 2PZ 0.00037 0.00041 0.03341 0.05161 -0.20096 6 3S 0.00630 0.00736 0.27440 0.36069 0.03322 7 3PX -0.00027 -0.00003 0.03277 -0.02359 0.17886 8 3PY 0.00012 0.00009 0.01727 0.03239 -0.05786 9 3PZ 0.00018 -0.00005 0.01363 0.02042 -0.10635 10 4XX -0.00506 -0.00585 0.02084 -0.01005 0.02162 11 4YY -0.00507 -0.00546 -0.00274 0.00292 -0.01078 12 4ZZ -0.00520 -0.00548 -0.00671 -0.00228 -0.01109 13 4XY -0.00001 -0.00012 0.00490 -0.00259 0.01696 14 4XZ -0.00004 -0.00004 0.00248 -0.00310 0.00029 15 4YZ 0.00011 0.00005 0.00294 0.00553 -0.01118 16 2 H 1S 0.00005 0.00015 0.09588 0.14510 -0.17910 17 2S -0.00109 -0.00075 0.00276 0.02212 -0.10593 18 3PX -0.00018 0.00000 0.00586 0.00454 0.00335 19 3PY 0.00024 0.00016 -0.01275 -0.01659 0.01198 20 3PZ 0.00014 0.00010 -0.00802 -0.01023 0.00359 21 3 O 1S 0.71842 -0.68541 -0.14956 0.15179 -0.00525 22 2S 0.01901 -0.01801 0.33673 -0.34717 0.01029 23 2PX -0.00058 0.00017 -0.08542 -0.08047 -0.34383 24 2PY -0.00073 0.00058 -0.05889 0.08581 0.12404 25 2PZ 0.00039 -0.00039 0.03341 -0.05161 -0.20095 26 3S 0.00664 -0.00706 0.27440 -0.36068 0.03317 27 3PX 0.00027 -0.00002 -0.03277 -0.02358 -0.17886 28 3PY -0.00012 0.00009 -0.01728 0.03239 0.05787 29 3PZ 0.00018 0.00006 0.01363 -0.02042 -0.10635 30 4XX -0.00533 0.00561 0.02084 0.01005 0.02162 31 4YY -0.00532 0.00521 -0.00274 -0.00292 -0.01079 32 4ZZ -0.00545 0.00523 -0.00671 0.00228 -0.01108 33 4XY -0.00002 0.00012 0.00490 0.00259 0.01696 34 4XZ 0.00004 -0.00004 -0.00248 -0.00310 -0.00029 35 4YZ -0.00012 0.00004 -0.00294 0.00553 0.01118 36 4 H 1S 0.00006 -0.00015 0.09588 -0.14509 -0.17908 37 2S -0.00113 0.00070 0.00276 -0.02212 -0.10592 38 3PX 0.00018 0.00000 -0.00586 0.00454 -0.00335 39 3PY -0.00025 0.00015 0.01276 -0.01659 -0.01198 40 3PZ 0.00015 -0.00010 -0.00802 0.01023 0.00359 6 7 8 9 10 O O O O V Eigenvalues -- -0.48723 -0.41143 -0.31746 -0.26960 0.02461 1 1 O 1S 0.06543 0.04465 0.03340 -0.01908 -0.07493 2 2S -0.14030 -0.09213 -0.06123 0.04350 0.16553 3 2PX -0.02080 0.27830 0.07697 -0.03483 0.45081 4 2PY 0.36687 0.09101 0.41150 0.12978 0.13930 5 2PZ 0.07720 0.32340 -0.20019 -0.46922 0.04304 6 3S -0.26607 -0.19824 -0.17936 0.08761 0.61829 7 3PX -0.00063 0.17448 0.04861 -0.03414 0.48586 8 3PY 0.21029 0.04794 0.27695 0.11140 0.21155 9 3PZ 0.03002 0.21616 -0.15542 -0.33772 0.07236 10 4XX -0.00187 0.01340 0.00885 -0.00079 -0.03306 11 4YY 0.02298 0.00237 0.02293 0.00872 0.00279 12 4ZZ 0.00413 0.00950 -0.00485 -0.01416 -0.00549 13 4XY 0.01465 0.00950 -0.00359 0.00543 0.00832 14 4XZ -0.00213 0.01848 -0.00759 0.00639 0.00810 15 4YZ 0.01091 0.01223 0.00257 -0.01051 0.00590 16 2 H 1S 0.15133 0.05194 0.11376 -0.07204 -0.03865 17 2S 0.10771 0.02772 0.06826 -0.05864 -0.42130 18 3PX 0.00518 0.00885 0.00197 -0.00066 0.01675 19 3PY -0.00137 -0.00115 0.00508 0.00994 0.00226 20 3PZ -0.00524 0.00767 -0.01125 -0.01221 -0.00010 21 3 O 1S -0.06544 0.04465 0.03340 0.01908 0.07491 22 2S 0.14033 -0.09211 -0.06123 -0.04350 -0.16551 23 2PX -0.02077 -0.27831 -0.07699 -0.03482 0.45084 24 2PY 0.36691 -0.09095 -0.41147 0.12975 0.13924 25 2PZ -0.07723 0.32339 -0.20023 0.46923 -0.04300 26 3S 0.26612 -0.19822 -0.17933 -0.08759 -0.61816 27 3PX -0.00062 -0.17449 -0.04862 -0.03412 0.48591 28 3PY 0.21031 -0.04791 -0.27693 0.11137 0.21147 29 3PZ -0.03003 0.21616 -0.15544 0.33772 -0.07230 30 4XX 0.00187 0.01340 0.00885 0.00078 0.03305 31 4YY -0.02299 0.00237 0.02293 -0.00872 -0.00279 32 4ZZ -0.00413 0.00950 -0.00485 0.01416 0.00549 33 4XY -0.01465 0.00950 -0.00359 -0.00544 -0.00832 34 4XZ -0.00213 -0.01848 0.00759 0.00639 0.00810 35 4YZ 0.01091 -0.01223 -0.00256 -0.01051 0.00589 36 4 H 1S -0.15137 0.05193 0.11376 0.07204 0.03861 37 2S -0.10773 0.02771 0.06825 0.05863 0.42113 38 3PX 0.00518 -0.00885 -0.00197 -0.00066 0.01675 39 3PY -0.00137 0.00115 -0.00508 0.00994 0.00225 40 3PZ 0.00524 0.00767 -0.01125 0.01221 0.00011 11 12 13 14 15 V V V V V Eigenvalues -- 0.07153 0.11841 0.74441 0.75733 0.81220 1 1 O 1S 0.05895 0.01747 -0.01229 0.00972 -0.01431 2 2S -0.08980 0.02460 -0.09059 -0.14377 0.42731 3 2PX 0.09222 0.29265 0.01143 -0.26646 -0.30847 4 2PY -0.17507 -0.16375 0.42374 -0.23581 -0.37926 5 2PZ -0.11779 -0.12313 0.14808 -0.22533 0.14450 6 3S -0.69348 -0.42434 0.05454 0.59041 -0.46078 7 3PX 0.13192 0.37923 -0.08383 0.63577 0.61254 8 3PY -0.31490 -0.28137 -0.34353 0.21549 0.43306 9 3PZ -0.19842 -0.20105 -0.10392 0.15279 -0.11163 10 4XX 0.01918 0.01729 -0.00914 0.04760 0.20609 11 4YY 0.02093 0.02001 -0.16357 0.04845 0.09358 12 4ZZ 0.02494 0.02561 -0.04430 -0.03691 0.11898 13 4XY 0.00059 -0.00339 0.05410 -0.07134 0.05678 14 4XZ -0.00096 0.00420 0.06266 -0.03064 0.01512 15 4YZ -0.01035 -0.00092 -0.11316 0.12164 -0.04560 16 2 H 1S 0.09634 0.11956 -0.56626 0.59448 -0.33713 17 2S 1.03569 1.04013 0.59521 -0.62801 0.38206 18 3PX 0.00227 0.00361 0.06055 -0.05647 0.02151 19 3PY 0.00519 0.00626 -0.11725 0.08898 -0.01028 20 3PZ 0.00250 0.00410 -0.07815 0.05568 -0.00765 21 3 O 1S 0.05896 -0.01746 -0.01229 -0.00972 0.01430 22 2S -0.08983 -0.02460 -0.09069 0.14375 -0.42742 23 2PX -0.09215 0.29262 -0.01142 -0.26657 -0.30840 24 2PY 0.17514 -0.16375 -0.42375 -0.23596 -0.37916 25 2PZ -0.11779 0.12313 0.14792 0.22541 -0.14459 26 3S -0.69362 0.42427 0.05481 -0.59045 0.46097 27 3PX -0.13181 0.37917 0.08368 0.63590 0.61246 28 3PY 0.31502 -0.28137 0.34356 0.21558 0.43302 29 3PZ -0.19842 0.20102 -0.10381 -0.15284 0.11171 30 4XX 0.01919 -0.01728 -0.00914 -0.04756 -0.20617 31 4YY 0.02092 -0.02001 -0.16360 -0.04854 -0.09357 32 4ZZ 0.02494 -0.02561 -0.04432 0.03691 -0.11901 33 4XY 0.00058 0.00339 0.05402 0.07135 -0.05679 34 4XZ 0.00096 0.00420 -0.06263 -0.03063 0.01512 35 4YZ 0.01035 -0.00092 0.11311 0.12168 -0.04562 36 4 H 1S 0.09636 -0.11957 -0.56595 -0.59471 0.33730 37 2S 1.03586 -1.04002 0.59493 0.62829 -0.38223 38 3PX -0.00227 0.00361 -0.06051 -0.05648 0.02150 39 3PY -0.00518 0.00626 0.11724 0.08904 -0.01030 40 3PZ 0.00249 -0.00410 -0.07813 -0.05570 0.00767 16 17 18 19 20 V V V V V Eigenvalues -- 0.83731 0.90093 0.94926 0.97592 1.01620 1 1 O 1S -0.00590 -0.01397 0.00884 -0.00552 -0.00163 2 2S -0.43267 -0.38923 -0.24446 -0.56111 0.01681 3 2PX 0.03562 -0.37057 0.24657 0.47617 -0.32875 4 2PY -0.07196 0.27162 -0.33578 0.14991 0.33784 5 2PZ 0.56824 -0.20734 0.44304 -0.21721 0.37874 6 3S 0.72146 0.60439 0.32454 1.28689 0.03609 7 3PX -0.00147 0.46020 -0.56692 -0.58188 0.98374 8 3PY -0.02464 -0.56738 0.34324 -0.13865 -0.57025 9 3PZ -0.55435 0.14318 -0.62779 0.28849 -0.78098 10 4XX -0.19299 -0.28707 -0.10824 -0.07880 0.05557 11 4YY -0.11032 -0.06703 -0.01077 -0.15961 -0.04871 12 4ZZ -0.13827 -0.08469 -0.07027 -0.19385 -0.03062 13 4XY -0.01216 -0.00543 -0.04004 0.01226 -0.00236 14 4XZ 0.00166 0.00946 0.01888 -0.03676 0.03781 15 4YZ 0.01099 0.01128 0.05029 0.05485 0.01297 16 2 H 1S 0.23423 0.30738 0.24160 0.21201 0.17344 17 2S -0.21907 -0.28315 -0.56319 -0.66181 0.71394 18 3PX 0.00876 0.09575 0.02744 -0.02658 0.01956 19 3PY -0.01718 -0.01166 0.06347 0.04009 -0.10391 20 3PZ -0.01700 -0.01192 0.01528 0.04118 -0.06222 21 3 O 1S -0.00590 -0.01397 -0.00884 -0.00552 0.00163 22 2S -0.43268 -0.38911 0.24432 -0.56117 -0.01682 23 2PX -0.03560 0.37057 0.24669 -0.47615 -0.32865 24 2PY 0.07195 -0.27156 -0.33578 -0.14985 0.33784 25 2PZ 0.56825 -0.20713 -0.44310 -0.21730 -0.37873 26 3S 0.72148 0.60403 -0.32433 1.28705 -0.03613 27 3PX 0.00147 -0.46004 -0.56705 0.58180 0.98355 28 3PY 0.02465 0.56736 0.34327 0.13855 -0.57022 29 3PZ -0.55437 0.14290 0.62784 0.28861 0.78094 30 4XX -0.19298 -0.28704 0.10815 -0.07882 -0.05562 31 4YY -0.11031 -0.06699 0.01074 -0.15961 0.04871 32 4ZZ -0.13827 -0.08466 0.07026 -0.19387 0.03062 33 4XY -0.01216 -0.00539 0.04002 0.01228 0.00237 34 4XZ -0.00167 -0.00948 0.01890 0.03676 0.03780 35 4YZ -0.01099 -0.01126 0.05027 -0.05486 0.01297 36 4 H 1S 0.23425 0.30734 -0.24154 0.21203 -0.17340 37 2S -0.21911 -0.28310 0.56309 -0.66187 -0.71390 38 3PX -0.00876 -0.09578 0.02743 0.02656 0.01951 39 3PY 0.01718 0.01168 0.06346 -0.04010 -0.10392 40 3PZ -0.01700 -0.01194 -0.01527 0.04118 0.06220 21 22 23 24 25 V V V V V Eigenvalues -- 1.18326 1.31002 1.41260 1.44262 1.57323 1 1 O 1S -0.04186 0.06703 0.04121 -0.00469 -0.00736 2 2S -0.74746 0.95975 0.47083 -0.09383 -0.19723 3 2PX -0.12193 0.19154 0.04366 -0.05454 -0.04426 4 2PY -0.34033 0.05608 0.04836 0.00558 -0.04048 5 2PZ -0.14255 0.03095 -0.01635 -0.00649 -0.02556 6 3S 1.64307 -2.82110 -1.53117 0.15925 0.38913 7 3PX -0.10324 -1.14975 -0.65549 0.08363 0.02321 8 3PY 0.98127 -0.30722 -0.34801 0.09110 0.12771 9 3PZ 0.36704 -0.16134 -0.11945 0.06150 0.21632 10 4XX -0.30990 0.39125 0.04089 -0.05876 -0.03807 11 4YY -0.26274 0.21279 0.21182 -0.27829 0.26355 12 4ZZ -0.07723 0.20678 0.14443 0.25798 -0.35795 13 4XY -0.04789 -0.27412 0.38281 0.00765 -0.09723 14 4XZ 0.12531 -0.03478 -0.02637 -0.45361 -0.31869 15 4YZ -0.06875 0.11837 0.30892 -0.03030 -0.30081 16 2 H 1S -0.42326 0.20814 0.18517 -0.05985 -0.13634 17 2S -0.62217 0.14895 0.11110 -0.04197 -0.15274 18 3PX 0.01670 -0.09004 0.21290 -0.11099 -0.08072 19 3PY 0.04782 -0.02349 -0.00320 -0.13978 0.08829 20 3PZ 0.03190 -0.01853 0.11003 0.16107 -0.20344 21 3 O 1S -0.04185 -0.06703 -0.04122 -0.00463 -0.00735 22 2S -0.74728 -0.95990 -0.47097 -0.09312 -0.19710 23 2PX 0.12189 0.19163 0.04375 0.05446 0.04425 24 2PY 0.34037 0.05612 0.04830 -0.00564 0.04048 25 2PZ -0.14247 -0.03096 0.01633 -0.00652 -0.02555 26 3S 1.64265 2.82138 1.53140 0.15693 0.38871 27 3PX 0.10331 -1.14983 -0.65569 -0.08261 -0.02307 28 3PY -0.98138 -0.30740 -0.34804 -0.09062 -0.12763 29 3PZ 0.36688 0.16138 0.11953 0.06132 0.21629 30 4XX -0.30981 -0.39130 -0.04103 -0.05870 -0.03805 31 4YY -0.26273 -0.21290 -0.21217 -0.27797 0.26367 32 4ZZ -0.07718 -0.20675 -0.14407 0.25820 -0.35797 33 4XY -0.04798 0.27411 -0.38282 0.00817 -0.09718 34 4XZ -0.12532 -0.03479 -0.02563 0.45364 0.31870 35 4YZ 0.06876 0.11843 0.30893 0.02971 0.30082 36 4 H 1S -0.42326 -0.20829 -0.18523 -0.05958 -0.13628 37 2S -0.62216 -0.14900 -0.11116 -0.04185 -0.15272 38 3PX -0.01668 -0.09003 0.21313 0.11068 0.08067 39 3PY -0.04782 -0.02348 -0.00301 0.13975 -0.08834 40 3PZ 0.03189 0.01851 -0.10979 0.16126 -0.20351 26 27 28 29 30 V V V V V Eigenvalues -- 1.62603 1.95945 2.05113 2.19990 2.34666 1 1 O 1S 0.01798 0.02075 -0.00993 0.01024 -0.02803 2 2S 0.23106 -0.34532 0.14307 0.04171 -0.53629 3 2PX 0.00307 -0.33714 0.12218 -0.01836 -0.00981 4 2PY 0.03954 -0.07089 -0.06360 0.03693 -0.15163 5 2PZ 0.00508 0.01114 0.03145 -0.08356 -0.11336 6 3S -0.71033 0.28562 -0.02370 -0.23958 1.31261 7 3PX -0.20298 0.16866 -0.27052 -0.28367 0.31551 8 3PY -0.24643 0.15926 0.24761 -0.03096 0.37580 9 3PZ 0.06043 0.02350 -0.00163 0.30502 0.33178 10 4XX 0.03320 0.49153 -0.18155 0.11807 -0.10073 11 4YY 0.48780 -0.17773 0.11752 -0.06643 0.03875 12 4ZZ -0.34395 -0.39354 0.08781 0.03296 -0.24993 13 4XY 0.09865 0.19592 0.48320 -0.24042 -0.27600 14 4XZ 0.03181 -0.10366 -0.16441 0.60566 -0.19571 15 4YZ -0.16698 0.20940 -0.14824 0.03091 0.44203 16 2 H 1S 0.11135 -0.05884 0.00930 -0.01605 -0.65741 17 2S 0.12178 -0.06831 -0.03971 -0.05502 0.04995 18 3PX 0.02326 0.10510 0.37918 0.37277 0.22384 19 3PY 0.18496 0.03959 0.16906 0.15666 -0.13206 20 3PZ -0.27068 0.06289 0.06260 0.05850 -0.24689 21 3 O 1S -0.01798 0.02075 -0.00993 -0.01025 0.02797 22 2S -0.23110 -0.34530 0.14313 -0.04188 0.53607 23 2PX 0.00308 0.33715 -0.12216 -0.01833 -0.01009 24 2PY 0.03953 0.07087 0.06356 0.03698 -0.15132 25 2PZ -0.00509 0.01114 0.03150 0.08351 0.11318 26 3S 0.71041 0.28556 -0.02378 0.23988 -1.31179 27 3PX -0.20302 -0.16862 0.27034 -0.28367 0.31593 28 3PY -0.24641 -0.15925 -0.24751 -0.03106 0.37502 29 3PZ -0.06041 0.02350 -0.00181 -0.30492 -0.33149 30 4XX -0.03323 0.49155 -0.18159 -0.11805 0.10028 31 4YY -0.48768 -0.17775 0.11744 0.06640 -0.03847 32 4ZZ 0.34383 -0.39352 0.08795 -0.03309 0.24950 33 4XY -0.09870 0.19585 0.48335 0.24020 0.27565 34 4XZ 0.03187 0.10364 0.16456 0.60573 -0.19537 35 4YZ -0.16700 -0.20934 0.14839 0.03060 0.44121 36 4 H 1S -0.11136 -0.05881 0.00948 0.01575 0.65637 37 2S -0.12182 -0.06832 -0.03965 0.05503 -0.04983 38 3PX 0.02329 -0.10519 -0.37901 0.37281 0.22357 39 3PY 0.18491 -0.03963 -0.16899 0.15673 -0.13152 40 3PZ 0.27064 0.06290 0.06255 -0.05855 0.24680 31 32 33 34 35 V V V V V Eigenvalues -- 2.36184 2.61371 2.65386 2.69833 2.87438 1 1 O 1S 0.03620 0.00115 -0.00162 0.00870 0.04675 2 2S 0.11471 0.03751 0.07773 0.07152 -0.18973 3 2PX -0.14923 -0.01324 -0.01329 -0.00913 -0.06718 4 2PY 0.19142 0.04144 0.07761 0.06667 -0.02110 5 2PZ 0.09471 0.02476 0.04184 0.05239 -0.01643 6 3S -0.44092 -0.02759 -0.09984 -0.26685 -0.12780 7 3PX 0.23450 -0.02065 -0.07952 -0.21963 0.16610 8 3PY -0.48859 0.08933 -0.13782 -0.06987 0.33277 9 3PZ -0.14208 -0.16776 0.08868 -0.32651 0.05448 10 4XX 0.27951 0.04074 0.13989 0.25834 -0.16019 11 4YY -0.22706 0.36355 -0.48729 0.06572 0.49351 12 4ZZ 0.26672 -0.35889 0.39862 -0.22132 0.10058 13 4XY 0.12237 -0.11747 0.04237 -0.22160 0.63008 14 4XZ 0.17624 0.13657 -0.29881 -0.48873 0.12174 15 4YZ -0.42972 -0.31857 0.08460 -0.32607 0.15067 16 2 H 1S 0.57391 0.03746 0.07400 0.09964 -0.17374 17 2S -0.06837 -0.02670 -0.05424 -0.01861 0.01403 18 3PX -0.22784 0.05343 0.17521 0.52350 -0.61075 19 3PY 0.29481 -0.27984 0.52356 0.05156 -0.20529 20 3PZ 0.02694 0.67609 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-0.00001 0.00034 0.00120 0.00096 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00154 35 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 4 H 1S 0.00000 -0.00009 -0.00038 -0.00014 -0.00012 37 2S -0.00004 0.00064 -0.00304 -0.00046 -0.00082 38 3PX 0.00000 0.00000 0.00009 0.00000 0.00001 39 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.71306 7 3PX 0.00000 0.13519 8 3PY 0.00000 0.00000 0.28066 9 3PZ 0.00000 0.00000 0.00000 0.39550 10 4XX -0.00151 0.00000 0.00000 0.00000 0.00265 11 4YY -0.01406 0.00000 0.00000 0.00000 -0.00005 12 4ZZ -0.00903 0.00000 0.00000 0.00000 -0.00014 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00385 0.00544 0.07005 0.02679 -0.00073 17 2S -0.06280 0.00273 0.03378 0.01468 -0.00131 18 3PX -0.00003 0.00110 0.00040 0.00022 -0.00004 19 3PY 0.00358 0.00036 0.00002 0.00201 -0.00007 20 3PZ 0.00129 0.00022 0.00190 0.00229 -0.00001 21 3 O 1S 0.00080 -0.00010 0.00005 0.00000 -0.00011 22 2S -0.01383 0.00233 -0.00031 0.00000 0.00302 23 2PX -0.00206 0.04824 0.00274 0.00000 0.00580 24 2PY -0.00109 0.00226 -0.00567 0.00000 0.00051 25 2PZ 0.00000 0.00000 0.00000 -0.00753 0.00000 26 3S -0.04372 -0.01732 -0.00363 0.00000 0.00328 27 3PX -0.01731 0.04573 0.00393 0.00000 0.00600 28 3PY -0.00363 0.00393 -0.01701 0.00000 0.00063 29 3PZ 0.00000 0.00000 0.00000 -0.02375 0.00000 30 4XX 0.00328 0.00600 0.00063 0.00000 0.00088 31 4YY -0.00043 -0.00007 0.00004 0.00000 0.00001 32 4ZZ -0.00002 -0.00084 0.00004 0.00000 -0.00007 33 4XY 0.00043 0.00058 0.00173 0.00000 0.00015 34 4XZ 0.00000 0.00000 0.00000 0.00279 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 36 4 H 1S -0.00222 -0.00445 -0.00187 -0.00170 0.00013 37 2S 0.00283 -0.00818 -0.00205 -0.00320 -0.00032 38 3PX -0.00007 0.00067 0.00003 0.00008 0.00004 39 3PY -0.00004 -0.00018 -0.00001 -0.00004 0.00001 40 3PZ -0.00006 -0.00005 -0.00001 -0.00004 0.00001 11 12 13 14 15 11 4YY 0.00265 12 4ZZ 0.00005 0.00112 13 4XY 0.00000 0.00000 0.00133 14 4XZ 0.00000 0.00000 0.00000 0.00092 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 2 H 1S 0.00635 0.00135 0.00034 0.00019 0.00349 17 2S 0.00425 0.00192 0.00003 0.00003 0.00037 18 3PX 0.00005 0.00000 0.00010 0.00004 0.00005 19 3PY -0.00001 0.00011 0.00005 0.00001 0.00016 20 3PZ 0.00032 0.00003 0.00001 -0.00001 0.00000 21 3 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 22 2S -0.00004 -0.00004 0.00034 0.00000 0.00000 23 2PX -0.00004 -0.00017 0.00120 0.00000 0.00000 24 2PY -0.00001 0.00000 0.00096 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00154 -0.00001 26 3S -0.00043 -0.00002 0.00043 0.00000 0.00000 27 3PX -0.00007 -0.00084 0.00058 0.00000 0.00000 28 3PY 0.00004 0.00004 0.00173 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00279 -0.00003 30 4XX 0.00001 -0.00007 0.00015 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 32 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 33 4XY 0.00003 -0.00001 -0.00007 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00017 0.00003 35 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 36 4 H 1S 0.00002 0.00000 0.00016 0.00005 0.00000 37 2S 0.00018 -0.00003 0.00021 0.00004 0.00000 38 3PX 0.00000 0.00000 -0.00001 0.00001 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21211 17 2S 0.06869 0.06437 18 3PX 0.00000 0.00000 0.00035 19 3PY 0.00000 0.00000 0.00000 0.00142 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 21 3 O 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 22 2S -0.00009 0.00064 0.00000 0.00000 0.00000 23 2PX -0.00038 -0.00304 0.00009 -0.00001 0.00000 24 2PY -0.00014 -0.00046 0.00000 0.00000 0.00000 25 2PZ -0.00012 -0.00082 0.00001 0.00000 0.00000 26 3S -0.00222 0.00283 -0.00007 -0.00004 -0.00006 27 3PX -0.00445 -0.00818 0.00067 -0.00018 -0.00005 28 3PY -0.00187 -0.00205 0.00003 -0.00001 -0.00001 29 3PZ -0.00170 -0.00320 0.00008 -0.00004 -0.00004 30 4XX 0.00013 -0.00032 0.00004 0.00001 0.00001 31 4YY 0.00002 0.00018 0.00000 0.00000 0.00000 32 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 33 4XY 0.00016 0.00021 -0.00001 0.00000 0.00000 34 4XZ 0.00005 0.00004 0.00001 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00001 0.00039 0.00000 0.00000 0.00000 37 2S 0.00039 0.00041 -0.00004 0.00000 0.00000 38 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 O 1S 2.07821 22 2S -0.04359 0.53704 23 2PX 0.00000 0.00000 0.43405 24 2PY 0.00000 0.00000 0.00000 0.71052 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.82994 26 3S -0.04024 0.44078 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12006 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.22157 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.28556 30 4XX -0.00058 0.00219 0.00000 0.00000 0.00000 31 4YY -0.00035 -0.00512 0.00000 0.00000 0.00000 32 4ZZ -0.00035 -0.00562 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00119 0.02145 0.00724 0.06248 0.02430 37 2S 0.00098 -0.01271 0.00227 0.01859 0.00799 38 3PX -0.00003 0.00038 0.00068 0.00095 0.00046 39 3PY -0.00039 0.00505 0.00104 0.00036 0.00412 40 3PZ -0.00015 0.00199 0.00050 0.00386 0.00011 26 27 28 29 30 26 3S 0.71306 27 3PX 0.00000 0.13519 28 3PY 0.00000 0.00000 0.28063 29 3PZ 0.00000 0.00000 0.00000 0.39551 30 4XX -0.00151 0.00000 0.00000 0.00000 0.00265 31 4YY -0.01407 0.00000 0.00000 0.00000 -0.00005 32 4ZZ -0.00903 0.00000 0.00000 0.00000 -0.00014 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00385 0.00544 0.07006 0.02678 -0.00073 37 2S -0.06280 0.00273 0.03379 0.01468 -0.00131 38 3PX -0.00003 0.00110 0.00040 0.00022 -0.00004 39 3PY 0.00358 0.00036 0.00002 0.00201 -0.00007 40 3PZ 0.00129 0.00022 0.00190 0.00229 -0.00001 31 32 33 34 35 31 4YY 0.00265 32 4ZZ 0.00005 0.00112 33 4XY 0.00000 0.00000 0.00133 34 4XZ 0.00000 0.00000 0.00000 0.00092 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 36 4 H 1S 0.00635 0.00135 0.00034 0.00019 0.00349 37 2S 0.00425 0.00192 0.00003 0.00003 0.00037 38 3PX 0.00005 0.00000 0.00010 0.00004 0.00005 39 3PY -0.00001 0.00011 0.00005 0.00001 0.00016 40 3PZ 0.00032 0.00003 0.00001 -0.00001 0.00000 36 37 38 39 40 36 4 H 1S 0.21211 37 2S 0.06869 0.06437 38 3PX 0.00000 0.00000 0.00035 39 3PY 0.00000 0.00000 0.00000 0.00142 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 Gross orbital populations: 1 1 1 O 1S 1.99288 2 2S 0.93582 3 2PX 0.65522 4 2PY 1.01518 5 2PZ 1.14448 6 3S 0.95005 7 3PX 0.34366 8 3PY 0.58706 9 3PZ 0.69361 10 4XX 0.02038 11 4YY -0.00624 12 4ZZ -0.01167 13 4XY 0.00757 14 4XZ 0.00581 15 4YZ 0.00516 16 2 H 1S 0.49430 17 2S 0.13041 18 3PX 0.00551 19 3PY 0.01753 20 3PZ 0.01330 21 3 O 1S 1.99288 22 2S 0.93582 23 2PX 0.65521 24 2PY 1.01516 25 2PZ 1.14450 26 3S 0.95005 27 3PX 0.34366 28 3PY 0.58703 29 3PZ 0.69362 30 4XX 0.02038 31 4YY -0.00624 32 4ZZ -0.01167 33 4XY 0.00757 34 4XZ 0.00581 35 4YZ 0.00516 36 4 H 1S 0.49429 37 2S 0.13041 38 3PX 0.00550 39 3PY 0.01753 40 3PZ 0.01330 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.023065 0.267604 0.072711 -0.024417 2 H 0.267604 0.416733 -0.024412 0.001124 3 O 0.072711 -0.024412 8.023037 0.267609 4 H -0.024417 0.001124 0.267609 0.416728 Mulliken charges: 1 1 O -0.338963 2 H 0.338950 3 O -0.338944 4 H 0.338956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000012 3 O 0.000012 Electronic spatial extent (au): = 65.8846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 1.7585 Tot= 1.7585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0280 YY= -10.1682 ZZ= -11.5103 XY= -3.1242 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5408 YY= 0.4006 ZZ= -0.9415 XY= -3.1242 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0002 ZZZ= 1.0337 XYY= 0.0001 XXY= 0.0001 XXZ= 2.2639 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.8887 XYZ= -1.3835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.4018 YYYY= -10.3795 ZZZZ= -9.5277 XXXY= -3.8839 XXXZ= -0.0005 YYYX= -2.5496 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -8.1798 XXZZ= -9.1832 YYZZ= -3.0801 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.9612 N-N= 3.670340926355D+01 E-N=-4.316211422316D+02 KE= 1.503290071145D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.202610 29.034414 2 O -19.202530 29.035832 3 O -1.110041 2.561910 4 O -0.893503 2.875922 5 O -0.521716 2.075952 6 O -0.487225 2.136140 7 O -0.411435 2.305994 8 O -0.317463 2.506845 9 O -0.269605 2.631496 10 V 0.024612 3.096068 11 V 0.071527 1.205499 12 V 0.118409 1.649044 13 V 0.744407 2.850209 14 V 0.757332 2.692475 15 V 0.812196 2.920339 16 V 0.837315 3.092681 17 V 0.900934 2.675858 18 V 0.949260 3.270791 19 V 0.975916 3.094026 20 V 1.016202 3.107630 21 V 1.183260 2.559721 22 V 1.310023 2.382290 23 V 1.412598 2.381051 24 V 1.442619 2.465975 25 V 1.573229 2.587686 26 V 1.626033 2.614875 27 V 1.959453 3.766241 28 V 2.051127 3.168244 29 V 2.199896 3.263176 30 V 2.346658 3.655405 31 V 2.361841 3.767267 32 V 2.613705 3.553232 33 V 2.653864 3.651865 34 V 2.698330 3.732087 35 V 2.874378 4.148400 36 V 2.924840 4.303730 37 V 3.339330 6.715383 38 V 3.432676 6.409234 39 V 3.542761 8.140948 40 V 3.770991 9.048682 Total kinetic energy from orbitals= 1.503290071145D+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: Hydrogen peroxide optimization Storage needed: 5044 in NPA, 6551 in NBO ( 268435352 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -19.07014 2 O 1 S Val( 2S) 1.78883 -0.91338 3 O 1 S Ryd( 3S) 0.00276 1.42395 4 O 1 S Ryd( 4S) 0.00002 3.51902 5 O 1 px Val( 2p) 1.06365 -0.26307 6 O 1 px Ryd( 3p) 0.00253 0.97698 7 O 1 py Val( 2p) 1.72030 -0.30929 8 O 1 py Ryd( 3p) 0.00102 0.96145 9 O 1 pz Val( 2p) 1.89046 -0.31246 10 O 1 pz Ryd( 3p) 0.00114 0.92714 11 O 1 dxy Ryd( 3d) 0.00146 2.14353 12 O 1 dxz Ryd( 3d) 0.00103 2.00608 13 O 1 dyz Ryd( 3d) 0.00155 2.26984 14 O 1 dx2y2 Ryd( 3d) 0.00165 2.35943 15 O 1 dz2 Ryd( 3d) 0.00160 2.02344 16 H 2 S Val( 1S) 0.51707 0.12899 17 H 2 S Ryd( 2S) 0.00236 0.58924 18 H 2 px Ryd( 2p) 0.00035 2.37655 19 H 2 py Ryd( 2p) 0.00120 2.76085 20 H 2 pz Ryd( 2p) 0.00113 2.45664 21 O 3 S Cor( 1S) 1.99991 -19.07014 22 O 3 S Val( 2S) 1.78884 -0.91338 23 O 3 S Ryd( 3S) 0.00276 1.42397 24 O 3 S Ryd( 4S) 0.00002 3.51899 25 O 3 px Val( 2p) 1.06363 -0.26307 26 O 3 px Ryd( 3p) 0.00253 0.97696 27 O 3 py Val( 2p) 1.72026 -0.30929 28 O 3 py Ryd( 3p) 0.00102 0.96146 29 O 3 pz Val( 2p) 1.89048 -0.31246 30 O 3 pz Ryd( 3p) 0.00114 0.92714 31 O 3 dxy Ryd( 3d) 0.00146 2.14348 32 O 3 dxz Ryd( 3d) 0.00103 2.00603 33 O 3 dyz Ryd( 3d) 0.00155 2.26984 34 O 3 dx2y2 Ryd( 3d) 0.00165 2.35953 35 O 3 dz2 Ryd( 3d) 0.00160 2.02347 36 H 4 S Val( 1S) 0.51707 0.12898 37 H 4 S Ryd( 2S) 0.00236 0.58926 38 H 4 px Ryd( 2p) 0.00035 2.37650 39 H 4 py Ryd( 2p) 0.00120 2.76094 40 H 4 pz Ryd( 2p) 0.00113 2.45659 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.47790 1.99991 6.46323 0.01476 8.47790 H 2 0.47789 0.00000 0.51707 0.00504 0.52211 O 3 -0.47789 1.99991 6.46322 0.01476 8.47789 H 4 0.47790 0.00000 0.51707 0.00504 0.52210 ======================================================================= * Total * 0.00000 3.99982 13.96059 0.03959 18.00000 Natural Population -------------------------------------------------------- Core 3.99982 ( 99.9956% of 4) Valence 13.96059 ( 99.7185% of 14) Natural Minimal Basis 17.96041 ( 99.7801% of 18) Natural Rydberg Basis 0.03959 ( 0.2199% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.79)2p( 4.67)3d( 0.01) H 2 1S( 0.52) O 3 [core]2S( 1.79)2p( 4.67)3d( 0.01) H 4 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 17.97616 0.02384 2 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99982 ( 99.996% of 4) Valence Lewis 13.97633 ( 99.831% of 14) ================== ============================ Total Lewis 17.97616 ( 99.868% of 18) ----------------------------------------------------- Valence non-Lewis 0.01036 ( 0.058% of 18) Rydberg non-Lewis 0.01348 ( 0.075% of 18) ================== ============================ Total non-Lewis 0.02384 ( 0.132% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99656) BD ( 1) O 1 - H 2 ( 74.20%) 0.8614* O 1 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 0.4663 -0.0265 -0.0020 -0.2917 -0.0247 0.7048 0.0055 0.4453 0.0063 -0.0028 -0.0042 0.0265 -0.0164 -0.0054 ( 25.80%) 0.5079* H 2 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0034 0.0122 -0.0352 -0.0205 2. (1.99598) BD ( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 11.02%)p 8.06( 88.78%)d 0.02( 0.21%) 0.0001 0.3307 -0.0279 0.0036 0.9273 0.0378 0.1614 -0.0112 0.0069 -0.0162 0.0228 0.0118 0.0080 0.0271 -0.0249 ( 50.00%) 0.7071* O 3 s( 11.02%)p 8.06( 88.78%)d 0.02( 0.21%) 0.0001 0.3307 -0.0279 0.0036 -0.9273 -0.0378 -0.1613 0.0112 0.0068 -0.0162 0.0228 -0.0118 -0.0080 0.0271 -0.0249 3. (1.99656) BD ( 1) O 3 - H 4 ( 74.20%) 0.8614* O 3 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 -0.4663 0.0265 0.0020 -0.2916 -0.0247 0.7049 0.0055 -0.4452 -0.0063 0.0028 -0.0042 0.0265 0.0164 0.0054 ( 25.80%) 0.5079* H 4 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0034 0.0122 -0.0352 0.0205 4. (1.99991) CR ( 1) O 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 1) O 3 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99879) LP ( 1) O 1 s( 60.58%)p 0.65( 39.39%)d 0.00( 0.03%) 0.0000 0.7781 0.0173 -0.0001 -0.1721 0.0024 -0.6027 0.0120 0.0281 -0.0017 -0.0111 -0.0029 -0.0040 0.0121 0.0065 7. (1.99483) LP ( 2) O 1 s( 6.73%)p13.85( 93.19%)d 0.01( 0.08%) 0.0000 0.2594 0.0021 0.0004 -0.1440 0.0060 0.3339 -0.0082 -0.8940 0.0163 -0.0002 -0.0104 -0.0141 -0.0103 -0.0204 8. (1.99879) LP ( 1) O 3 s( 60.59%)p 0.65( 39.38%)d 0.00( 0.03%) 0.0000 0.7782 0.0173 -0.0001 0.1722 -0.0024 0.6026 -0.0120 0.0280 -0.0017 -0.0111 0.0029 0.0040 0.0121 0.0065 9. (1.99483) LP ( 2) O 3 s( 6.72%)p13.87( 93.20%)d 0.01( 0.08%) 0.0000 0.2592 0.0021 0.0004 0.1440 -0.0060 -0.3340 0.0082 -0.8941 0.0163 -0.0002 0.0104 0.0141 -0.0103 -0.0204 10. (0.00152) RY*( 1) O 1 s( 20.05%)p 2.27( 45.45%)d 1.72( 34.50%) 0.0000 0.0021 0.4459 0.0414 0.0135 -0.3782 0.0111 0.5192 -0.0068 -0.2038 0.5756 -0.0979 0.0364 0.0461 -0.0261 11. (0.00096) RY*( 2) O 1 s( 2.40%)p 9.19( 22.10%)d31.40( 75.49%) 0.0000 0.0058 0.1548 0.0064 -0.0041 0.0922 -0.0001 -0.0282 0.0024 0.4601 0.2801 0.8027 0.0219 -0.1627 0.0724 12. (0.00015) RY*( 3) O 1 s( 10.13%)p 2.78( 28.15%)d 6.09( 61.72%) 0.0000 0.0020 0.3121 -0.0627 0.0329 -0.0052 0.0204 0.4919 -0.0088 -0.1947 -0.6887 0.2476 0.0334 -0.2322 0.1630 13. (0.00001) RY*( 4) O 1 s( 29.45%)p 2.29( 67.46%)d 0.10( 3.09%) 14. (0.00000) RY*( 5) O 1 s( 4.46%)p16.89( 75.24%)d 4.56( 20.31%) 15. (0.00000) RY*( 6) O 1 s( 99.42%)p 0.00( 0.02%)d 0.01( 0.55%) 16. (0.00001) RY*( 7) O 1 s( 33.38%)p 1.79( 59.72%)d 0.21( 6.90%) 17. (0.00000) RY*( 8) O 1 s( 0.10%)p 2.33( 0.23%)d99.99( 99.68%) 18. (0.00000) RY*( 9) O 1 s( 0.33%)p 4.71( 1.55%)d99.99( 98.12%) 19. (0.00000) RY*(10) O 1 s( 0.13%)p 4.82( 0.64%)d99.99( 99.22%) 20. (0.00252) RY*( 1) H 2 s( 90.46%)p 0.11( 9.54%) 0.0025 0.9511 -0.0987 -0.1871 0.2251 21. (0.00107) RY*( 2) H 2 s( 7.60%)p12.16( 92.40%) 0.0022 0.2757 -0.1263 0.4735 -0.8270 22. (0.00047) RY*( 3) H 2 s( 1.67%)p59.01( 98.33%) 0.0199 0.1275 0.7098 0.6273 0.2933 23. (0.00003) RY*( 4) H 2 s( 0.45%)p99.99( 99.55%) 24. (0.00152) RY*( 1) O 3 s( 20.04%)p 2.27( 45.46%)d 1.72( 34.49%) 0.0000 0.0021 0.4458 0.0414 -0.0135 0.3782 -0.0111 -0.5193 -0.0068 -0.2039 0.5755 0.0979 -0.0364 0.0462 -0.0261 25. (0.00096) RY*( 2) O 3 s( 2.40%)p 9.20( 22.10%)d31.43( 75.49%) 0.0000 0.0058 0.1547 0.0064 0.0041 -0.0921 0.0001 0.0280 0.0024 0.4602 0.2802 -0.8026 -0.0218 -0.1626 0.0724 26. (0.00015) RY*( 3) O 3 s( 10.13%)p 2.78( 28.15%)d 6.09( 61.72%) 0.0000 0.0020 0.3121 -0.0627 -0.0329 0.0051 -0.0204 -0.4919 -0.0088 -0.1947 -0.6887 -0.2477 -0.0335 -0.2322 0.1630 27. (0.00001) RY*( 4) O 3 s( 29.45%)p 2.29( 67.46%)d 0.10( 3.08%) 28. (0.00000) RY*( 5) O 3 s( 4.45%)p16.89( 75.24%)d 4.56( 20.31%) 29. (0.00000) RY*( 6) O 3 s( 99.42%)p 0.00( 0.02%)d 0.01( 0.55%) 30. (0.00001) RY*( 7) O 3 s( 33.39%)p 1.79( 59.71%)d 0.21( 6.90%) 31. (0.00000) RY*( 8) O 3 s( 0.10%)p 2.34( 0.23%)d99.99( 99.68%) 32. (0.00000) RY*( 9) O 3 s( 0.33%)p 4.71( 1.55%)d99.99( 98.12%) 33. (0.00000) RY*(10) O 3 s( 0.13%)p 4.82( 0.64%)d99.99( 99.22%) 34. (0.00252) RY*( 1) H 4 s( 90.46%)p 0.11( 9.54%) 0.0025 0.9511 0.0987 0.1870 0.2250 35. (0.00107) RY*( 2) H 4 s( 7.60%)p12.16( 92.40%) 0.0022 0.2756 0.1263 -0.4733 -0.8270 36. (0.00047) RY*( 3) H 4 s( 1.67%)p58.92( 98.33%) 0.0199 0.1277 -0.7099 -0.6272 0.2931 37. (0.00003) RY*( 4) H 4 s( 0.45%)p99.99( 99.55%) 38. (0.00398) BD*( 1) O 1 - H 2 ( 25.80%) 0.5079* O 1 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 -0.4663 0.0265 0.0020 0.2917 0.0247 -0.7048 -0.0055 -0.4453 -0.0063 0.0028 0.0042 -0.0265 0.0164 0.0054 ( 74.20%) -0.8614* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0034 -0.0122 0.0352 0.0205 39. (0.00240) BD*( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 11.02%)p 8.06( 88.78%)d 0.02( 0.21%) -0.0001 -0.3307 0.0279 -0.0036 -0.9273 -0.0378 -0.1614 0.0112 -0.0069 0.0162 -0.0228 -0.0118 -0.0080 -0.0271 0.0249 ( 50.00%) -0.7071* O 3 s( 11.02%)p 8.06( 88.78%)d 0.02( 0.21%) -0.0001 -0.3307 0.0279 -0.0036 0.9273 0.0378 0.1613 -0.0112 -0.0068 0.0162 -0.0228 0.0118 0.0080 -0.0271 0.0249 40. (0.00398) BD*( 1) O 3 - H 4 ( 25.80%) 0.5079* O 3 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 0.4663 -0.0265 -0.0020 0.2916 0.0247 -0.7049 -0.0055 0.4452 0.0063 -0.0028 0.0042 -0.0265 -0.0164 -0.0054 ( 74.20%) -0.8614* H 4 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0034 -0.0122 0.0352 -0.0205 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - H 2 59.8 110.6 59.9 114.0 2.9 -- -- -- 3. BD ( 1) O 3 - H 4 59.8 290.6 59.9 294.0 2.9 -- -- -- 6. LP ( 1) O 1 -- -- 87.5 254.0 -- -- -- -- 7. LP ( 2) O 1 -- -- 158.1 113.0 -- -- -- -- 8. LP ( 1) O 3 -- -- 87.6 74.0 -- -- -- -- 9. LP ( 2) O 3 -- -- 158.1 293.0 -- -- -- -- 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) O 1 - H 2 / 24. RY*( 1) O 3 1.31 2.18 0.048 1. BD ( 1) O 1 - H 2 / 39. BD*( 1) O 1 - O 3 0.63 0.81 0.020 1. BD ( 1) O 1 - H 2 / 40. BD*( 1) O 3 - H 4 0.73 1.18 0.026 2. BD ( 1) O 1 - O 3 / 20. RY*( 1) H 2 0.76 1.46 0.030 2. BD ( 1) O 1 - O 3 / 34. RY*( 1) H 4 0.76 1.46 0.030 3. BD ( 1) O 3 - H 4 / 10. RY*( 1) O 1 1.31 2.18 0.048 3. BD ( 1) O 3 - H 4 / 38. BD*( 1) O 1 - H 2 0.73 1.18 0.026 3. BD ( 1) O 3 - H 4 / 39. BD*( 1) O 1 - O 3 0.62 0.81 0.020 7. LP ( 2) O 1 / 20. RY*( 1) H 2 0.76 1.10 0.026 7. LP ( 2) O 1 / 21. RY*( 2) H 2 1.58 2.49 0.056 7. LP ( 2) O 1 / 25. RY*( 2) O 3 1.06 2.08 0.042 7. LP ( 2) O 1 / 40. BD*( 1) O 3 - H 4 1.02 0.81 0.026 9. LP ( 2) O 3 / 11. RY*( 2) O 1 1.06 2.08 0.042 9. LP ( 2) O 3 / 34. RY*( 1) H 4 0.76 1.10 0.026 9. LP ( 2) O 3 / 35. RY*( 2) H 4 1.58 2.49 0.056 9. LP ( 2) O 3 / 38. BD*( 1) O 1 - H 2 1.02 0.81 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O2) 1. BD ( 1) O 1 - H 2 1.99656 -0.73047 24(v),40(v),39(g) 2. BD ( 1) O 1 - O 3 1.99598 -0.71472 34(v),20(v) 3. BD ( 1) O 3 - H 4 1.99656 -0.73046 10(v),38(v),39(g) 4. CR ( 1) O 1 1.99991 -19.06998 5. CR ( 1) O 3 1.99991 -19.06998 6. LP ( 1) O 1 1.99879 -0.68468 7. LP ( 2) O 1 1.99483 -0.35688 21(v),25(v),40(v),20(v) 8. LP ( 1) O 3 1.99879 -0.68474 9. LP ( 2) O 3 1.99483 -0.35685 35(v),11(v),38(v),34(v) 10. RY*( 1) O 1 0.00152 1.45193 11. RY*( 2) O 1 0.00096 1.72559 12. RY*( 3) O 1 0.00015 1.70524 13. RY*( 4) O 1 0.00001 1.19756 14. RY*( 5) O 1 0.00000 1.21957 15. RY*( 6) O 1 0.00000 3.52712 16. RY*( 7) O 1 0.00001 1.20393 17. RY*( 8) O 1 0.00000 2.25009 18. RY*( 9) O 1 0.00000 2.30344 19. RY*( 10) O 1 0.00000 2.01617 20. RY*( 1) H 2 0.00252 0.74583 21. RY*( 2) H 2 0.00107 2.13735 22. RY*( 3) H 2 0.00047 2.43683 23. RY*( 4) H 2 0.00003 2.84486 24. RY*( 1) O 3 0.00152 1.45189 25. RY*( 2) O 3 0.00096 1.72559 26. RY*( 3) O 3 0.00015 1.70525 27. RY*( 4) O 3 0.00001 1.19757 28. RY*( 5) O 3 0.00000 1.21956 29. RY*( 6) O 3 0.00000 3.52710 30. RY*( 7) O 3 0.00001 1.20391 31. RY*( 8) O 3 0.00000 2.25008 32. RY*( 9) O 3 0.00000 2.30352 33. RY*( 10) O 3 0.00000 2.01619 34. RY*( 1) H 4 0.00252 0.74581 35. RY*( 2) H 4 0.00107 2.13740 36. RY*( 3) H 4 0.00047 2.43678 37. RY*( 4) H 4 0.00003 2.84488 38. BD*( 1) O 1 - H 2 0.00398 0.44962 39. BD*( 1) O 1 - O 3 0.00240 0.07805 40. BD*( 1) O 3 - H 4 0.00398 0.44961 ------------------------------- Total Lewis 17.97616 ( 99.8675%) Valence non-Lewis 0.01036 ( 0.0576%) Rydberg non-Lewis 0.01348 ( 0.0749%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RB3LYP|6-31G(d,p)|H2O2|DP513|11-Ma r-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Hydrogen peroxide optimization||0,1|O,-4.914 7643552,0.672614187,0.0226424639|H,-5.1262458361,1.4921155588,0.497900 8275|O,-3.4638260035,0.7817308872,-0.0249611141|H,-3.2222661652,-0.013 3763331,0.4766735928||Version=EM64W-G09RevD.01|State=1-A|HF=-151.54319 15|RMSD=1.247e-009|RMSF=1.203e-005|Dipole=0.0213192,0.0172767,0.691309 8|Quadrupole=0.000394,0.7015533,-0.7019473,-2.29576,0.0356687,0.035906 2|PG=C01 [X(H2O2)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 15:50:20 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: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" ------------------------------ Hydrogen peroxide optimization ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-4.9147643552,0.672614187,0.0226424639 H,0,-5.1262458361,1.4921155588,0.4979008275 O,0,-3.4638260035,0.7817308872,-0.0249611141 H,0,-3.2222661652,-0.0133763331,0.4766735928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9707 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4558 calculate D2E/DX2 analytically ! ! R3 R(3,4) 0.9707 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 99.7805 calculate D2E/DX2 analytically ! ! A2 A(1,3,4) 99.7723 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 118.5355 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.914764 0.672614 0.022642 2 1 0 -5.126246 1.492116 0.497901 3 8 0 -3.463826 0.781731 -0.024961 4 1 0 -3.222266 -0.013376 0.476674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.970658 0.000000 3 O 1.455814 1.881933 0.000000 4 H 1.881828 2.427364 0.970662 0.000000 Stoichiometry H2O2 Framework group C1[X(H2O2)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.718321 -0.117691 -0.054323 2 1 0 -1.013989 0.667025 0.434532 3 8 0 0.718336 0.117701 -0.054306 4 1 0 1.013868 -0.667102 0.434499 --------------------------------------------------------------------- Rotational constants (GHZ): 299.1451355 26.4103276 25.3718728 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 70 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7034092636 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.10D-02 NBF= 40 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dp513\Desktop\1styearggausslab\Hydrogenperoxideoptimizationdp513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1223516. 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) = -151.543191531 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1198003. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.86D-15 6.67D-09 XBig12= 9.90D+00 1.94D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.86D-15 6.67D-09 XBig12= 2.07D+00 5.13D-01. 12 vectors produced by pass 2 Test12= 1.86D-15 6.67D-09 XBig12= 2.85D-02 5.44D-02. 12 vectors produced by pass 3 Test12= 1.86D-15 6.67D-09 XBig12= 4.55D-05 1.68D-03. 12 vectors produced by pass 4 Test12= 1.86D-15 6.67D-09 XBig12= 4.80D-08 7.01D-05. 6 vectors produced by pass 5 Test12= 1.86D-15 6.67D-09 XBig12= 1.27D-11 9.48D-07. 2 vectors produced by pass 6 Test12= 1.86D-15 6.67D-09 XBig12= 4.55D-15 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 9.97 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20261 -19.20253 -1.11004 -0.89350 -0.52172 Alpha occ. eigenvalues -- -0.48723 -0.41143 -0.31746 -0.26960 Alpha virt. eigenvalues -- 0.02461 0.07153 0.11841 0.74441 0.75733 Alpha virt. eigenvalues -- 0.81220 0.83731 0.90093 0.94926 0.97592 Alpha virt. eigenvalues -- 1.01620 1.18326 1.31002 1.41260 1.44262 Alpha virt. eigenvalues -- 1.57323 1.62603 1.95945 2.05113 2.19990 Alpha virt. eigenvalues -- 2.34666 2.36184 2.61371 2.65386 2.69833 Alpha virt. eigenvalues -- 2.87438 2.92484 3.33933 3.43268 3.54276 Alpha virt. eigenvalues -- 3.77099 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20261 -19.20253 -1.11004 -0.89350 -0.52172 1 1 O 1S 0.68541 0.71842 -0.14956 -0.15179 -0.00526 2 2S 0.01815 0.01889 0.33672 0.34717 0.01032 3 2PX 0.00057 0.00020 0.08542 -0.08049 0.34385 4 2PY 0.00071 0.00061 0.05889 0.08580 -0.12403 5 2PZ 0.00037 0.00041 0.03341 0.05161 -0.20096 6 3S 0.00630 0.00736 0.27440 0.36069 0.03322 7 3PX -0.00027 -0.00003 0.03277 -0.02359 0.17886 8 3PY 0.00012 0.00009 0.01727 0.03239 -0.05786 9 3PZ 0.00018 -0.00005 0.01363 0.02042 -0.10635 10 4XX -0.00506 -0.00585 0.02084 -0.01005 0.02162 11 4YY -0.00507 -0.00546 -0.00274 0.00292 -0.01078 12 4ZZ -0.00520 -0.00548 -0.00671 -0.00228 -0.01109 13 4XY -0.00001 -0.00012 0.00490 -0.00259 0.01696 14 4XZ -0.00004 -0.00004 0.00248 -0.00310 0.00029 15 4YZ 0.00011 0.00005 0.00294 0.00553 -0.01118 16 2 H 1S 0.00005 0.00015 0.09588 0.14510 -0.17910 17 2S -0.00109 -0.00075 0.00276 0.02212 -0.10593 18 3PX -0.00018 0.00000 0.00586 0.00454 0.00335 19 3PY 0.00024 0.00016 -0.01275 -0.01659 0.01198 20 3PZ 0.00014 0.00010 -0.00802 -0.01023 0.00359 21 3 O 1S 0.71842 -0.68541 -0.14956 0.15179 -0.00525 22 2S 0.01901 -0.01801 0.33673 -0.34717 0.01029 23 2PX -0.00058 0.00017 -0.08542 -0.08047 -0.34383 24 2PY -0.00073 0.00058 -0.05889 0.08581 0.12404 25 2PZ 0.00039 -0.00039 0.03341 -0.05161 -0.20095 26 3S 0.00664 -0.00706 0.27440 -0.36068 0.03317 27 3PX 0.00027 -0.00002 -0.03277 -0.02358 -0.17886 28 3PY -0.00012 0.00009 -0.01728 0.03239 0.05787 29 3PZ 0.00018 0.00006 0.01363 -0.02042 -0.10635 30 4XX -0.00533 0.00561 0.02084 0.01005 0.02162 31 4YY -0.00532 0.00521 -0.00274 -0.00292 -0.01079 32 4ZZ -0.00545 0.00523 -0.00671 0.00228 -0.01108 33 4XY -0.00002 0.00012 0.00490 0.00259 0.01696 34 4XZ 0.00004 -0.00004 -0.00248 -0.00310 -0.00029 35 4YZ -0.00012 0.00004 -0.00294 0.00553 0.01118 36 4 H 1S 0.00006 -0.00015 0.09588 -0.14509 -0.17908 37 2S -0.00113 0.00070 0.00276 -0.02212 -0.10592 38 3PX 0.00018 0.00000 -0.00586 0.00454 -0.00335 39 3PY -0.00025 0.00015 0.01276 -0.01659 -0.01198 40 3PZ 0.00015 -0.00010 -0.00802 0.01023 0.00359 6 7 8 9 10 O O O O V Eigenvalues -- -0.48723 -0.41143 -0.31746 -0.26960 0.02461 1 1 O 1S 0.06543 0.04465 0.03340 -0.01908 -0.07493 2 2S -0.14030 -0.09213 -0.06123 0.04350 0.16553 3 2PX -0.02080 0.27830 0.07697 -0.03483 0.45081 4 2PY 0.36687 0.09101 0.41150 0.12978 0.13930 5 2PZ 0.07720 0.32340 -0.20019 -0.46922 0.04304 6 3S -0.26607 -0.19824 -0.17936 0.08761 0.61829 7 3PX -0.00063 0.17448 0.04861 -0.03414 0.48586 8 3PY 0.21029 0.04794 0.27695 0.11140 0.21155 9 3PZ 0.03002 0.21616 -0.15542 -0.33772 0.07236 10 4XX -0.00187 0.01340 0.00885 -0.00079 -0.03306 11 4YY 0.02298 0.00237 0.02293 0.00872 0.00279 12 4ZZ 0.00413 0.00950 -0.00485 -0.01416 -0.00549 13 4XY 0.01465 0.00950 -0.00359 0.00543 0.00832 14 4XZ -0.00213 0.01848 -0.00759 0.00639 0.00810 15 4YZ 0.01091 0.01223 0.00257 -0.01051 0.00590 16 2 H 1S 0.15133 0.05194 0.11376 -0.07204 -0.03865 17 2S 0.10771 0.02772 0.06826 -0.05864 -0.42130 18 3PX 0.00518 0.00885 0.00197 -0.00066 0.01675 19 3PY -0.00137 -0.00115 0.00508 0.00994 0.00226 20 3PZ -0.00524 0.00767 -0.01125 -0.01221 -0.00010 21 3 O 1S -0.06544 0.04465 0.03340 0.01908 0.07491 22 2S 0.14033 -0.09211 -0.06123 -0.04350 -0.16551 23 2PX -0.02077 -0.27831 -0.07699 -0.03482 0.45084 24 2PY 0.36691 -0.09095 -0.41147 0.12975 0.13924 25 2PZ -0.07723 0.32339 -0.20023 0.46923 -0.04300 26 3S 0.26612 -0.19822 -0.17933 -0.08759 -0.61816 27 3PX -0.00062 -0.17449 -0.04862 -0.03412 0.48591 28 3PY 0.21031 -0.04791 -0.27693 0.11137 0.21147 29 3PZ -0.03003 0.21616 -0.15544 0.33772 -0.07230 30 4XX 0.00187 0.01340 0.00885 0.00078 0.03305 31 4YY -0.02299 0.00237 0.02293 -0.00872 -0.00279 32 4ZZ -0.00413 0.00950 -0.00485 0.01416 0.00549 33 4XY -0.01465 0.00950 -0.00359 -0.00544 -0.00832 34 4XZ -0.00213 -0.01848 0.00759 0.00639 0.00810 35 4YZ 0.01091 -0.01223 -0.00256 -0.01051 0.00589 36 4 H 1S -0.15137 0.05193 0.11376 0.07204 0.03861 37 2S -0.10773 0.02771 0.06825 0.05863 0.42113 38 3PX 0.00518 -0.00885 -0.00197 -0.00066 0.01675 39 3PY -0.00137 0.00115 -0.00508 0.00994 0.00225 40 3PZ 0.00524 0.00767 -0.01125 0.01221 0.00011 11 12 13 14 15 V V V V V Eigenvalues -- 0.07153 0.11841 0.74441 0.75733 0.81220 1 1 O 1S 0.05895 0.01747 -0.01229 0.00972 -0.01431 2 2S -0.08980 0.02460 -0.09059 -0.14377 0.42731 3 2PX 0.09222 0.29265 0.01143 -0.26646 -0.30847 4 2PY -0.17507 -0.16375 0.42374 -0.23581 -0.37926 5 2PZ -0.11779 -0.12313 0.14808 -0.22533 0.14450 6 3S -0.69348 -0.42434 0.05454 0.59041 -0.46078 7 3PX 0.13192 0.37923 -0.08383 0.63577 0.61254 8 3PY -0.31490 -0.28137 -0.34353 0.21549 0.43306 9 3PZ -0.19842 -0.20105 -0.10392 0.15279 -0.11163 10 4XX 0.01918 0.01729 -0.00914 0.04760 0.20609 11 4YY 0.02093 0.02001 -0.16357 0.04845 0.09358 12 4ZZ 0.02494 0.02561 -0.04430 -0.03691 0.11898 13 4XY 0.00059 -0.00339 0.05410 -0.07134 0.05678 14 4XZ -0.00096 0.00420 0.06266 -0.03064 0.01512 15 4YZ -0.01035 -0.00092 -0.11316 0.12164 -0.04560 16 2 H 1S 0.09634 0.11956 -0.56626 0.59448 -0.33713 17 2S 1.03569 1.04013 0.59521 -0.62801 0.38206 18 3PX 0.00227 0.00361 0.06055 -0.05647 0.02151 19 3PY 0.00519 0.00626 -0.11725 0.08898 -0.01028 20 3PZ 0.00250 0.00410 -0.07815 0.05568 -0.00765 21 3 O 1S 0.05896 -0.01746 -0.01229 -0.00972 0.01430 22 2S -0.08983 -0.02460 -0.09069 0.14375 -0.42742 23 2PX -0.09215 0.29262 -0.01142 -0.26657 -0.30840 24 2PY 0.17514 -0.16375 -0.42375 -0.23596 -0.37916 25 2PZ -0.11779 0.12313 0.14792 0.22541 -0.14459 26 3S -0.69362 0.42427 0.05481 -0.59045 0.46097 27 3PX -0.13181 0.37917 0.08368 0.63590 0.61246 28 3PY 0.31502 -0.28137 0.34356 0.21558 0.43302 29 3PZ -0.19842 0.20102 -0.10381 -0.15284 0.11171 30 4XX 0.01919 -0.01728 -0.00914 -0.04756 -0.20617 31 4YY 0.02092 -0.02001 -0.16360 -0.04854 -0.09357 32 4ZZ 0.02494 -0.02561 -0.04432 0.03691 -0.11901 33 4XY 0.00058 0.00339 0.05402 0.07135 -0.05679 34 4XZ 0.00096 0.00420 -0.06263 -0.03063 0.01512 35 4YZ 0.01035 -0.00092 0.11311 0.12168 -0.04562 36 4 H 1S 0.09636 -0.11957 -0.56595 -0.59471 0.33730 37 2S 1.03586 -1.04002 0.59493 0.62829 -0.38223 38 3PX -0.00227 0.00361 -0.06051 -0.05648 0.02150 39 3PY -0.00518 0.00626 0.11724 0.08904 -0.01030 40 3PZ 0.00249 -0.00410 -0.07813 -0.05570 0.00767 16 17 18 19 20 V V V V V Eigenvalues -- 0.83731 0.90093 0.94926 0.97592 1.01620 1 1 O 1S -0.00590 -0.01397 0.00884 -0.00552 -0.00163 2 2S -0.43267 -0.38923 -0.24446 -0.56111 0.01681 3 2PX 0.03562 -0.37057 0.24657 0.47617 -0.32875 4 2PY -0.07196 0.27162 -0.33578 0.14991 0.33784 5 2PZ 0.56824 -0.20734 0.44304 -0.21721 0.37874 6 3S 0.72146 0.60439 0.32454 1.28689 0.03609 7 3PX -0.00147 0.46020 -0.56692 -0.58188 0.98374 8 3PY -0.02464 -0.56738 0.34324 -0.13865 -0.57025 9 3PZ -0.55435 0.14318 -0.62779 0.28849 -0.78098 10 4XX -0.19299 -0.28707 -0.10824 -0.07880 0.05557 11 4YY -0.11032 -0.06703 -0.01077 -0.15961 -0.04871 12 4ZZ -0.13827 -0.08469 -0.07027 -0.19385 -0.03062 13 4XY -0.01216 -0.00543 -0.04004 0.01226 -0.00236 14 4XZ 0.00166 0.00946 0.01888 -0.03676 0.03781 15 4YZ 0.01099 0.01128 0.05029 0.05485 0.01297 16 2 H 1S 0.23423 0.30738 0.24160 0.21201 0.17344 17 2S -0.21907 -0.28315 -0.56319 -0.66181 0.71394 18 3PX 0.00876 0.09575 0.02744 -0.02658 0.01956 19 3PY -0.01718 -0.01166 0.06347 0.04009 -0.10391 20 3PZ -0.01700 -0.01192 0.01528 0.04118 -0.06222 21 3 O 1S -0.00590 -0.01397 -0.00884 -0.00552 0.00163 22 2S -0.43268 -0.38911 0.24432 -0.56117 -0.01682 23 2PX -0.03560 0.37057 0.24669 -0.47615 -0.32865 24 2PY 0.07195 -0.27156 -0.33578 -0.14985 0.33784 25 2PZ 0.56825 -0.20713 -0.44310 -0.21730 -0.37873 26 3S 0.72148 0.60403 -0.32433 1.28705 -0.03613 27 3PX 0.00147 -0.46004 -0.56705 0.58180 0.98355 28 3PY 0.02465 0.56736 0.34327 0.13855 -0.57022 29 3PZ -0.55437 0.14290 0.62784 0.28861 0.78094 30 4XX -0.19298 -0.28704 0.10815 -0.07882 -0.05562 31 4YY -0.11031 -0.06699 0.01074 -0.15961 0.04871 32 4ZZ -0.13827 -0.08466 0.07026 -0.19387 0.03062 33 4XY -0.01216 -0.00539 0.04002 0.01228 0.00237 34 4XZ -0.00167 -0.00948 0.01890 0.03676 0.03780 35 4YZ -0.01099 -0.01126 0.05027 -0.05486 0.01297 36 4 H 1S 0.23425 0.30734 -0.24154 0.21203 -0.17340 37 2S -0.21911 -0.28310 0.56309 -0.66187 -0.71390 38 3PX -0.00876 -0.09578 0.02743 0.02656 0.01951 39 3PY 0.01718 0.01168 0.06346 -0.04010 -0.10392 40 3PZ -0.01700 -0.01194 -0.01527 0.04118 0.06220 21 22 23 24 25 V V V V V Eigenvalues -- 1.18326 1.31002 1.41260 1.44262 1.57323 1 1 O 1S -0.04186 0.06703 0.04121 -0.00469 -0.00736 2 2S -0.74746 0.95975 0.47083 -0.09383 -0.19723 3 2PX -0.12193 0.19154 0.04366 -0.05454 -0.04426 4 2PY -0.34033 0.05608 0.04836 0.00558 -0.04048 5 2PZ -0.14255 0.03095 -0.01635 -0.00649 -0.02556 6 3S 1.64307 -2.82110 -1.53117 0.15925 0.38913 7 3PX -0.10324 -1.14975 -0.65549 0.08363 0.02321 8 3PY 0.98127 -0.30722 -0.34801 0.09110 0.12771 9 3PZ 0.36704 -0.16134 -0.11945 0.06150 0.21632 10 4XX -0.30990 0.39125 0.04089 -0.05876 -0.03807 11 4YY -0.26274 0.21279 0.21182 -0.27829 0.26355 12 4ZZ -0.07723 0.20678 0.14443 0.25798 -0.35795 13 4XY -0.04789 -0.27412 0.38281 0.00765 -0.09723 14 4XZ 0.12531 -0.03478 -0.02637 -0.45361 -0.31869 15 4YZ -0.06875 0.11837 0.30892 -0.03030 -0.30081 16 2 H 1S -0.42326 0.20814 0.18517 -0.05985 -0.13634 17 2S -0.62217 0.14895 0.11110 -0.04197 -0.15274 18 3PX 0.01670 -0.09004 0.21290 -0.11099 -0.08072 19 3PY 0.04782 -0.02349 -0.00320 -0.13978 0.08829 20 3PZ 0.03190 -0.01853 0.11003 0.16107 -0.20344 21 3 O 1S -0.04185 -0.06703 -0.04122 -0.00463 -0.00735 22 2S -0.74728 -0.95990 -0.47097 -0.09312 -0.19710 23 2PX 0.12189 0.19163 0.04375 0.05446 0.04425 24 2PY 0.34037 0.05612 0.04830 -0.00564 0.04048 25 2PZ -0.14247 -0.03096 0.01633 -0.00652 -0.02555 26 3S 1.64265 2.82138 1.53140 0.15693 0.38871 27 3PX 0.10331 -1.14983 -0.65569 -0.08261 -0.02307 28 3PY -0.98138 -0.30740 -0.34804 -0.09062 -0.12763 29 3PZ 0.36688 0.16138 0.11953 0.06132 0.21629 30 4XX -0.30981 -0.39130 -0.04103 -0.05870 -0.03805 31 4YY -0.26273 -0.21290 -0.21217 -0.27797 0.26367 32 4ZZ -0.07718 -0.20675 -0.14407 0.25820 -0.35797 33 4XY -0.04798 0.27411 -0.38282 0.00817 -0.09718 34 4XZ -0.12532 -0.03479 -0.02563 0.45364 0.31870 35 4YZ 0.06876 0.11843 0.30893 0.02971 0.30082 36 4 H 1S -0.42326 -0.20829 -0.18523 -0.05958 -0.13628 37 2S -0.62216 -0.14900 -0.11116 -0.04185 -0.15272 38 3PX -0.01668 -0.09003 0.21313 0.11068 0.08067 39 3PY -0.04782 -0.02348 -0.00301 0.13975 -0.08834 40 3PZ 0.03189 0.01851 -0.10979 0.16126 -0.20351 26 27 28 29 30 V V V V V Eigenvalues -- 1.62603 1.95945 2.05113 2.19990 2.34666 1 1 O 1S 0.01798 0.02075 -0.00993 0.01024 -0.02803 2 2S 0.23106 -0.34532 0.14307 0.04171 -0.53629 3 2PX 0.00307 -0.33714 0.12218 -0.01836 -0.00981 4 2PY 0.03954 -0.07089 -0.06360 0.03693 -0.15163 5 2PZ 0.00508 0.01114 0.03145 -0.08356 -0.11336 6 3S -0.71033 0.28562 -0.02370 -0.23958 1.31261 7 3PX -0.20298 0.16866 -0.27052 -0.28367 0.31551 8 3PY -0.24643 0.15926 0.24761 -0.03096 0.37580 9 3PZ 0.06043 0.02350 -0.00163 0.30502 0.33178 10 4XX 0.03320 0.49153 -0.18155 0.11807 -0.10073 11 4YY 0.48780 -0.17773 0.11752 -0.06643 0.03875 12 4ZZ -0.34395 -0.39354 0.08781 0.03296 -0.24993 13 4XY 0.09865 0.19592 0.48320 -0.24042 -0.27600 14 4XZ 0.03181 -0.10366 -0.16441 0.60566 -0.19571 15 4YZ -0.16698 0.20940 -0.14824 0.03091 0.44203 16 2 H 1S 0.11135 -0.05884 0.00930 -0.01605 -0.65741 17 2S 0.12178 -0.06831 -0.03971 -0.05502 0.04995 18 3PX 0.02326 0.10510 0.37918 0.37277 0.22384 19 3PY 0.18496 0.03959 0.16906 0.15666 -0.13206 20 3PZ -0.27068 0.06289 0.06260 0.05850 -0.24689 21 3 O 1S -0.01798 0.02075 -0.00993 -0.01025 0.02797 22 2S -0.23110 -0.34530 0.14313 -0.04188 0.53607 23 2PX 0.00308 0.33715 -0.12216 -0.01833 -0.01009 24 2PY 0.03953 0.07087 0.06356 0.03698 -0.15132 25 2PZ -0.00509 0.01114 0.03150 0.08351 0.11318 26 3S 0.71041 0.28556 -0.02378 0.23988 -1.31179 27 3PX -0.20302 -0.16862 0.27034 -0.28367 0.31593 28 3PY -0.24641 -0.15925 -0.24751 -0.03106 0.37502 29 3PZ -0.06041 0.02350 -0.00181 -0.30492 -0.33149 30 4XX -0.03323 0.49155 -0.18159 -0.11805 0.10028 31 4YY -0.48768 -0.17775 0.11744 0.06640 -0.03847 32 4ZZ 0.34383 -0.39352 0.08795 -0.03309 0.24950 33 4XY -0.09870 0.19585 0.48335 0.24020 0.27565 34 4XZ 0.03187 0.10364 0.16456 0.60573 -0.19537 35 4YZ -0.16700 -0.20934 0.14839 0.03060 0.44121 36 4 H 1S -0.11136 -0.05881 0.00948 0.01575 0.65637 37 2S -0.12182 -0.06832 -0.03965 0.05503 -0.04983 38 3PX 0.02329 -0.10519 -0.37901 0.37281 0.22357 39 3PY 0.18491 -0.03963 -0.16899 0.15673 -0.13152 40 3PZ 0.27064 0.06290 0.06255 -0.05855 0.24680 31 32 33 34 35 V V V V V Eigenvalues -- 2.36184 2.61371 2.65386 2.69833 2.87438 1 1 O 1S 0.03620 0.00115 -0.00162 0.00870 0.04675 2 2S 0.11471 0.03751 0.07773 0.07152 -0.18973 3 2PX -0.14923 -0.01324 -0.01329 -0.00913 -0.06718 4 2PY 0.19142 0.04144 0.07761 0.06667 -0.02110 5 2PZ 0.09471 0.02476 0.04184 0.05239 -0.01643 6 3S -0.44092 -0.02759 -0.09984 -0.26685 -0.12780 7 3PX 0.23450 -0.02065 -0.07952 -0.21963 0.16610 8 3PY -0.48859 0.08933 -0.13782 -0.06987 0.33277 9 3PZ -0.14208 -0.16776 0.08868 -0.32651 0.05448 10 4XX 0.27951 0.04074 0.13989 0.25834 -0.16019 11 4YY -0.22706 0.36355 -0.48729 0.06572 0.49351 12 4ZZ 0.26672 -0.35889 0.39862 -0.22132 0.10058 13 4XY 0.12237 -0.11747 0.04237 -0.22160 0.63008 14 4XZ 0.17624 0.13657 -0.29881 -0.48873 0.12174 15 4YZ -0.42972 -0.31857 0.08460 -0.32607 0.15067 16 2 H 1S 0.57391 0.03746 0.07400 0.09964 -0.17374 17 2S -0.06837 -0.02670 -0.05424 -0.01861 0.01403 18 3PX -0.22784 0.05343 0.17521 0.52350 -0.61075 19 3PY 0.29481 -0.27984 0.52356 0.05156 -0.20529 20 3PZ 0.02694 0.67609 -0.43486 0.39366 -0.01345 21 3 O 1S 0.03625 0.00115 0.00163 -0.00868 0.04679 22 2S 0.11568 0.03748 -0.07778 -0.07163 -0.18935 23 2PX 0.14917 0.01323 -0.01324 -0.00904 0.06716 24 2PY -0.19171 -0.04142 0.07762 0.06666 0.02116 25 2PZ 0.09493 0.02475 -0.04183 -0.05240 -0.01645 26 3S -0.44330 -0.02751 0.09985 0.26682 -0.12935 27 3PX -0.23389 0.02056 -0.07957 -0.21975 -0.16524 28 3PY 0.48928 -0.08934 -0.13781 -0.06987 -0.33249 29 3PZ -0.14279 -0.16779 -0.08866 0.32653 0.05426 30 4XX 0.27972 0.04069 -0.13986 -0.25825 -0.16043 31 4YY -0.22720 0.36357 0.48726 -0.06568 0.49362 32 4ZZ 0.26721 -0.35889 -0.39858 0.22130 0.10086 33 4XY 0.12289 -0.11738 -0.04222 0.22180 0.63004 34 4XZ -0.17624 -0.13654 -0.29877 -0.48881 -0.12154 35 4YZ 0.43053 0.31866 0.08466 -0.32609 -0.15040 36 4 H 1S 0.57510 0.03747 -0.07403 -0.09966 -0.17354 37 2S -0.06848 -0.02669 0.05424 0.01862 0.01413 38 3PX 0.22833 -0.05332 0.17528 0.52370 0.61049 39 3PY -0.29502 0.27989 0.52344 0.05154 0.20529 40 3PZ 0.02737 0.67613 0.43483 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0.00022 0.00190 0.00229 -0.00001 21 3 O 1S 0.00080 -0.00010 0.00005 0.00000 -0.00011 22 2S -0.01383 0.00233 -0.00031 0.00000 0.00302 23 2PX -0.00206 0.04824 0.00274 0.00000 0.00580 24 2PY -0.00109 0.00226 -0.00567 0.00000 0.00051 25 2PZ 0.00000 0.00000 0.00000 -0.00753 0.00000 26 3S -0.04372 -0.01732 -0.00363 0.00000 0.00328 27 3PX -0.01731 0.04573 0.00393 0.00000 0.00600 28 3PY -0.00363 0.00393 -0.01701 0.00000 0.00063 29 3PZ 0.00000 0.00000 0.00000 -0.02375 0.00000 30 4XX 0.00328 0.00600 0.00063 0.00000 0.00088 31 4YY -0.00043 -0.00007 0.00004 0.00000 0.00001 32 4ZZ -0.00002 -0.00084 0.00004 0.00000 -0.00007 33 4XY 0.00043 0.00058 0.00173 0.00000 0.00015 34 4XZ 0.00000 0.00000 0.00000 0.00279 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 36 4 H 1S -0.00222 -0.00445 -0.00187 -0.00170 0.00013 37 2S 0.00283 -0.00818 -0.00205 -0.00320 -0.00032 38 3PX -0.00007 0.00067 0.00003 0.00008 0.00004 39 3PY -0.00004 -0.00018 -0.00001 -0.00004 0.00001 40 3PZ -0.00006 -0.00005 -0.00001 -0.00004 0.00001 11 12 13 14 15 11 4YY 0.00265 12 4ZZ 0.00005 0.00112 13 4XY 0.00000 0.00000 0.00133 14 4XZ 0.00000 0.00000 0.00000 0.00092 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 16 2 H 1S 0.00635 0.00135 0.00034 0.00019 0.00349 17 2S 0.00425 0.00192 0.00003 0.00003 0.00037 18 3PX 0.00005 0.00000 0.00010 0.00004 0.00005 19 3PY -0.00001 0.00011 0.00005 0.00001 0.00016 20 3PZ 0.00032 0.00003 0.00001 -0.00001 0.00000 21 3 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 22 2S -0.00004 -0.00004 0.00034 0.00000 0.00000 23 2PX -0.00004 -0.00017 0.00120 0.00000 0.00000 24 2PY -0.00001 0.00000 0.00096 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00154 -0.00001 26 3S -0.00043 -0.00002 0.00043 0.00000 0.00000 27 3PX -0.00007 -0.00084 0.00058 0.00000 0.00000 28 3PY 0.00004 0.00004 0.00173 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00279 -0.00003 30 4XX 0.00001 -0.00007 0.00015 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 32 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 33 4XY 0.00003 -0.00001 -0.00007 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00017 0.00003 35 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 36 4 H 1S 0.00002 0.00000 0.00016 0.00005 0.00000 37 2S 0.00018 -0.00003 0.00021 0.00004 0.00000 38 3PX 0.00000 0.00000 -0.00001 0.00001 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21211 17 2S 0.06869 0.06437 18 3PX 0.00000 0.00000 0.00035 19 3PY 0.00000 0.00000 0.00000 0.00142 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 21 3 O 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 22 2S -0.00009 0.00064 0.00000 0.00000 0.00000 23 2PX -0.00038 -0.00304 0.00009 -0.00001 0.00000 24 2PY -0.00014 -0.00046 0.00000 0.00000 0.00000 25 2PZ -0.00012 -0.00082 0.00001 0.00000 0.00000 26 3S -0.00222 0.00283 -0.00007 -0.00004 -0.00006 27 3PX -0.00445 -0.00818 0.00067 -0.00018 -0.00005 28 3PY -0.00187 -0.00205 0.00003 -0.00001 -0.00001 29 3PZ -0.00170 -0.00320 0.00008 -0.00004 -0.00004 30 4XX 0.00013 -0.00032 0.00004 0.00001 0.00001 31 4YY 0.00002 0.00018 0.00000 0.00000 0.00000 32 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 33 4XY 0.00016 0.00021 -0.00001 0.00000 0.00000 34 4XZ 0.00005 0.00004 0.00001 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00001 0.00039 0.00000 0.00000 0.00000 37 2S 0.00039 0.00041 -0.00004 0.00000 0.00000 38 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 O 1S 2.07821 22 2S -0.04359 0.53704 23 2PX 0.00000 0.00000 0.43405 24 2PY 0.00000 0.00000 0.00000 0.71052 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.82994 26 3S -0.04024 0.44078 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12006 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.22157 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.28556 30 4XX -0.00058 0.00219 0.00000 0.00000 0.00000 31 4YY -0.00035 -0.00512 0.00000 0.00000 0.00000 32 4ZZ -0.00035 -0.00562 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00119 0.02145 0.00724 0.06248 0.02430 37 2S 0.00098 -0.01271 0.00227 0.01859 0.00799 38 3PX -0.00003 0.00038 0.00068 0.00095 0.00046 39 3PY -0.00039 0.00505 0.00104 0.00036 0.00412 40 3PZ -0.00015 0.00199 0.00050 0.00386 0.00011 26 27 28 29 30 26 3S 0.71306 27 3PX 0.00000 0.13519 28 3PY 0.00000 0.00000 0.28063 29 3PZ 0.00000 0.00000 0.00000 0.39551 30 4XX -0.00151 0.00000 0.00000 0.00000 0.00265 31 4YY -0.01407 0.00000 0.00000 0.00000 -0.00005 32 4ZZ -0.00903 0.00000 0.00000 0.00000 -0.00014 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00385 0.00544 0.07006 0.02678 -0.00073 37 2S -0.06280 0.00273 0.03379 0.01468 -0.00131 38 3PX -0.00003 0.00110 0.00040 0.00022 -0.00004 39 3PY 0.00358 0.00036 0.00002 0.00201 -0.00007 40 3PZ 0.00129 0.00022 0.00190 0.00229 -0.00001 31 32 33 34 35 31 4YY 0.00265 32 4ZZ 0.00005 0.00112 33 4XY 0.00000 0.00000 0.00133 34 4XZ 0.00000 0.00000 0.00000 0.00092 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 36 4 H 1S 0.00635 0.00135 0.00034 0.00019 0.00349 37 2S 0.00425 0.00192 0.00003 0.00003 0.00037 38 3PX 0.00005 0.00000 0.00010 0.00004 0.00005 39 3PY -0.00001 0.00011 0.00005 0.00001 0.00016 40 3PZ 0.00032 0.00003 0.00001 -0.00001 0.00000 36 37 38 39 40 36 4 H 1S 0.21211 37 2S 0.06869 0.06437 38 3PX 0.00000 0.00000 0.00035 39 3PY 0.00000 0.00000 0.00000 0.00142 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00109 Gross orbital populations: 1 1 1 O 1S 1.99288 2 2S 0.93582 3 2PX 0.65522 4 2PY 1.01518 5 2PZ 1.14448 6 3S 0.95005 7 3PX 0.34366 8 3PY 0.58706 9 3PZ 0.69361 10 4XX 0.02038 11 4YY -0.00624 12 4ZZ -0.01167 13 4XY 0.00757 14 4XZ 0.00581 15 4YZ 0.00516 16 2 H 1S 0.49430 17 2S 0.13041 18 3PX 0.00551 19 3PY 0.01753 20 3PZ 0.01330 21 3 O 1S 1.99288 22 2S 0.93582 23 2PX 0.65521 24 2PY 1.01516 25 2PZ 1.14450 26 3S 0.95005 27 3PX 0.34366 28 3PY 0.58703 29 3PZ 0.69362 30 4XX 0.02038 31 4YY -0.00624 32 4ZZ -0.01167 33 4XY 0.00757 34 4XZ 0.00581 35 4YZ 0.00516 36 4 H 1S 0.49429 37 2S 0.13041 38 3PX 0.00550 39 3PY 0.01753 40 3PZ 0.01330 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.023065 0.267604 0.072711 -0.024417 2 H 0.267604 0.416733 -0.024412 0.001124 3 O 0.072711 -0.024412 8.023037 0.267609 4 H -0.024417 0.001124 0.267609 0.416728 Mulliken charges: 1 1 O -0.338963 2 H 0.338950 3 O -0.338944 4 H 0.338956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000012 3 O 0.000012 APT charges: 1 1 O -0.244900 2 H 0.244891 3 O -0.244892 4 H 0.244901 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.000008 3 O 0.000008 Electronic spatial extent (au): = 65.8846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 1.7585 Tot= 1.7585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0280 YY= -10.1682 ZZ= -11.5103 XY= -3.1242 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5408 YY= 0.4006 ZZ= -0.9415 XY= -3.1242 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0002 ZZZ= 1.0337 XYY= 0.0001 XXY= 0.0001 XXZ= 2.2639 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.8887 XYZ= -1.3835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.4018 YYYY= -10.3795 ZZZZ= -9.5277 XXXY= -3.8839 XXXZ= -0.0005 YYYX= -2.5496 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -8.1798 XXZZ= -9.1832 YYZZ= -3.0801 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.9612 N-N= 3.670340926355D+01 E-N=-4.316211422589D+02 KE= 1.503290071210D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.202610 29.034414 2 O -19.202530 29.035832 3 O -1.110041 2.561910 4 O -0.893503 2.875922 5 O -0.521716 2.075952 6 O -0.487225 2.136140 7 O -0.411435 2.305994 8 O -0.317463 2.506845 9 O -0.269605 2.631496 10 V 0.024612 3.096068 11 V 0.071527 1.205499 12 V 0.118409 1.649044 13 V 0.744407 2.850209 14 V 0.757332 2.692475 15 V 0.812196 2.920339 16 V 0.837315 3.092681 17 V 0.900934 2.675858 18 V 0.949260 3.270791 19 V 0.975916 3.094026 20 V 1.016202 3.107630 21 V 1.183260 2.559721 22 V 1.310023 2.382290 23 V 1.412598 2.381051 24 V 1.442619 2.465975 25 V 1.573229 2.587686 26 V 1.626033 2.614875 27 V 1.959453 3.766241 28 V 2.051127 3.168244 29 V 2.199896 3.263176 30 V 2.346658 3.655405 31 V 2.361841 3.767267 32 V 2.613705 3.553232 33 V 2.653864 3.651865 34 V 2.698330 3.732087 35 V 2.874378 4.148400 36 V 2.924840 4.303730 37 V 3.339330 6.715383 38 V 3.432676 6.409234 39 V 3.542761 8.140948 40 V 3.770991 9.048682 Total kinetic energy from orbitals= 1.503290071210D+02 Exact polarizability: 14.596 -1.515 8.940 0.000 0.000 6.368 Approx polarizability: 21.308 -0.614 11.761 0.000 0.000 7.934 ******************************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: Hydrogen peroxide optimization Storage needed: 5044 in NPA, 6551 in NBO ( 268435352 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99991 -19.07014 2 O 1 S Val( 2S) 1.78883 -0.91338 3 O 1 S Ryd( 3S) 0.00276 1.42395 4 O 1 S Ryd( 4S) 0.00002 3.51902 5 O 1 px Val( 2p) 1.06365 -0.26307 6 O 1 px Ryd( 3p) 0.00253 0.97698 7 O 1 py Val( 2p) 1.72030 -0.30929 8 O 1 py Ryd( 3p) 0.00102 0.96145 9 O 1 pz Val( 2p) 1.89046 -0.31246 10 O 1 pz Ryd( 3p) 0.00114 0.92714 11 O 1 dxy Ryd( 3d) 0.00146 2.14353 12 O 1 dxz Ryd( 3d) 0.00103 2.00608 13 O 1 dyz Ryd( 3d) 0.00155 2.26984 14 O 1 dx2y2 Ryd( 3d) 0.00165 2.35943 15 O 1 dz2 Ryd( 3d) 0.00160 2.02344 16 H 2 S Val( 1S) 0.51707 0.12899 17 H 2 S Ryd( 2S) 0.00236 0.58924 18 H 2 px Ryd( 2p) 0.00035 2.37655 19 H 2 py Ryd( 2p) 0.00120 2.76085 20 H 2 pz Ryd( 2p) 0.00113 2.45664 21 O 3 S Cor( 1S) 1.99991 -19.07014 22 O 3 S Val( 2S) 1.78884 -0.91338 23 O 3 S Ryd( 3S) 0.00276 1.42397 24 O 3 S Ryd( 4S) 0.00002 3.51899 25 O 3 px Val( 2p) 1.06363 -0.26307 26 O 3 px Ryd( 3p) 0.00253 0.97696 27 O 3 py Val( 2p) 1.72026 -0.30929 28 O 3 py Ryd( 3p) 0.00102 0.96146 29 O 3 pz Val( 2p) 1.89048 -0.31246 30 O 3 pz Ryd( 3p) 0.00114 0.92714 31 O 3 dxy Ryd( 3d) 0.00146 2.14348 32 O 3 dxz Ryd( 3d) 0.00103 2.00603 33 O 3 dyz Ryd( 3d) 0.00155 2.26984 34 O 3 dx2y2 Ryd( 3d) 0.00165 2.35953 35 O 3 dz2 Ryd( 3d) 0.00160 2.02347 36 H 4 S Val( 1S) 0.51707 0.12898 37 H 4 S Ryd( 2S) 0.00236 0.58926 38 H 4 px Ryd( 2p) 0.00035 2.37650 39 H 4 py Ryd( 2p) 0.00120 2.76094 40 H 4 pz Ryd( 2p) 0.00113 2.45659 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.47790 1.99991 6.46323 0.01476 8.47790 H 2 0.47789 0.00000 0.51707 0.00504 0.52211 O 3 -0.47789 1.99991 6.46322 0.01476 8.47789 H 4 0.47790 0.00000 0.51707 0.00504 0.52210 ======================================================================= * Total * 0.00000 3.99982 13.96059 0.03959 18.00000 Natural Population -------------------------------------------------------- Core 3.99982 ( 99.9956% of 4) Valence 13.96059 ( 99.7185% of 14) Natural Minimal Basis 17.96041 ( 99.7801% of 18) Natural Rydberg Basis 0.03959 ( 0.2199% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.79)2p( 4.67)3d( 0.01) H 2 1S( 0.52) O 3 [core]2S( 1.79)2p( 4.67)3d( 0.01) H 4 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 17.97616 0.02384 2 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99982 ( 99.996% of 4) Valence Lewis 13.97633 ( 99.831% of 14) ================== ============================ Total Lewis 17.97616 ( 99.868% of 18) ----------------------------------------------------- Valence non-Lewis 0.01036 ( 0.058% of 18) Rydberg non-Lewis 0.01348 ( 0.075% of 18) ================== ============================ Total non-Lewis 0.02384 ( 0.132% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99656) BD ( 1) O 1 - H 2 ( 74.20%) 0.8614* O 1 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 0.4663 -0.0265 -0.0020 -0.2917 -0.0247 0.7048 0.0055 0.4453 0.0063 -0.0028 -0.0042 0.0265 -0.0164 -0.0054 ( 25.80%) 0.5079* H 2 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0034 0.0122 -0.0352 -0.0205 2. (1.99598) BD ( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 11.02%)p 8.06( 88.78%)d 0.02( 0.21%) 0.0001 0.3307 -0.0279 0.0036 0.9273 0.0378 0.1614 -0.0112 0.0069 -0.0162 0.0228 0.0118 0.0080 0.0271 -0.0249 ( 50.00%) 0.7071* O 3 s( 11.02%)p 8.06( 88.78%)d 0.02( 0.21%) 0.0001 0.3307 -0.0279 0.0036 -0.9273 -0.0378 -0.1613 0.0112 0.0068 -0.0162 0.0228 -0.0118 -0.0080 0.0271 -0.0249 3. (1.99656) BD ( 1) O 3 - H 4 ( 74.20%) 0.8614* O 3 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 -0.4663 0.0265 0.0020 -0.2916 -0.0247 0.7049 0.0055 -0.4452 -0.0063 0.0028 -0.0042 0.0265 0.0164 0.0054 ( 25.80%) 0.5079* H 4 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0034 0.0122 -0.0352 0.0205 4. (1.99991) CR ( 1) O 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 1) O 3 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99879) LP ( 1) O 1 s( 60.58%)p 0.65( 39.39%)d 0.00( 0.03%) 0.0000 0.7781 0.0173 -0.0001 -0.1721 0.0024 -0.6027 0.0120 0.0281 -0.0017 -0.0111 -0.0029 -0.0040 0.0121 0.0065 7. (1.99483) LP ( 2) O 1 s( 6.73%)p13.85( 93.19%)d 0.01( 0.08%) 0.0000 0.2594 0.0021 0.0004 -0.1440 0.0060 0.3339 -0.0082 -0.8940 0.0163 -0.0002 -0.0104 -0.0141 -0.0103 -0.0204 8. (1.99879) LP ( 1) O 3 s( 60.59%)p 0.65( 39.38%)d 0.00( 0.03%) 0.0000 0.7782 0.0173 -0.0001 0.1722 -0.0024 0.6026 -0.0120 0.0280 -0.0017 -0.0111 0.0029 0.0040 0.0121 0.0065 9. (1.99483) LP ( 2) O 3 s( 6.72%)p13.87( 93.20%)d 0.01( 0.08%) 0.0000 0.2592 0.0021 0.0004 0.1440 -0.0060 -0.3340 0.0082 -0.8941 0.0163 -0.0002 0.0104 0.0141 -0.0103 -0.0204 10. (0.00152) RY*( 1) O 1 s( 20.05%)p 2.27( 45.45%)d 1.72( 34.50%) 0.0000 0.0021 0.4459 0.0414 0.0135 -0.3782 0.0111 0.5192 -0.0068 -0.2038 0.5756 -0.0979 0.0364 0.0461 -0.0261 11. (0.00096) RY*( 2) O 1 s( 2.40%)p 9.19( 22.10%)d31.40( 75.49%) 0.0000 0.0058 0.1548 0.0064 -0.0041 0.0922 -0.0001 -0.0282 0.0024 0.4601 0.2801 0.8027 0.0219 -0.1627 0.0724 12. (0.00015) RY*( 3) O 1 s( 10.13%)p 2.78( 28.15%)d 6.09( 61.72%) 0.0000 0.0020 0.3121 -0.0627 0.0329 -0.0052 0.0204 0.4919 -0.0088 -0.1947 -0.6887 0.2476 0.0334 -0.2322 0.1630 13. (0.00001) RY*( 4) O 1 s( 29.45%)p 2.29( 67.46%)d 0.10( 3.09%) 14. (0.00000) RY*( 5) O 1 s( 4.46%)p16.89( 75.24%)d 4.56( 20.31%) 15. (0.00000) RY*( 6) O 1 s( 99.42%)p 0.00( 0.02%)d 0.01( 0.55%) 16. (0.00001) RY*( 7) O 1 s( 33.38%)p 1.79( 59.72%)d 0.21( 6.90%) 17. (0.00000) RY*( 8) O 1 s( 0.10%)p 2.33( 0.23%)d99.99( 99.68%) 18. (0.00000) RY*( 9) O 1 s( 0.33%)p 4.71( 1.55%)d99.99( 98.12%) 19. (0.00000) RY*(10) O 1 s( 0.13%)p 4.82( 0.64%)d99.99( 99.22%) 20. (0.00252) RY*( 1) H 2 s( 90.46%)p 0.11( 9.54%) 0.0025 0.9511 -0.0987 -0.1871 0.2251 21. (0.00107) RY*( 2) H 2 s( 7.60%)p12.16( 92.40%) 0.0022 0.2757 -0.1263 0.4735 -0.8270 22. (0.00047) RY*( 3) H 2 s( 1.67%)p59.01( 98.33%) 0.0199 0.1275 0.7098 0.6273 0.2933 23. (0.00003) RY*( 4) H 2 s( 0.45%)p99.99( 99.55%) 24. (0.00152) RY*( 1) O 3 s( 20.04%)p 2.27( 45.46%)d 1.72( 34.49%) 0.0000 0.0021 0.4458 0.0414 -0.0135 0.3782 -0.0111 -0.5193 -0.0068 -0.2039 0.5755 0.0979 -0.0364 0.0462 -0.0261 25. (0.00096) RY*( 2) O 3 s( 2.40%)p 9.20( 22.10%)d31.43( 75.49%) 0.0000 0.0058 0.1547 0.0064 0.0041 -0.0921 0.0001 0.0280 0.0024 0.4602 0.2802 -0.8026 -0.0218 -0.1626 0.0724 26. (0.00015) RY*( 3) O 3 s( 10.13%)p 2.78( 28.15%)d 6.09( 61.72%) 0.0000 0.0020 0.3121 -0.0627 -0.0329 0.0051 -0.0204 -0.4919 -0.0088 -0.1947 -0.6887 -0.2477 -0.0335 -0.2322 0.1630 27. (0.00001) RY*( 4) O 3 s( 29.45%)p 2.29( 67.46%)d 0.10( 3.08%) 28. (0.00000) RY*( 5) O 3 s( 4.45%)p16.89( 75.24%)d 4.56( 20.31%) 29. (0.00000) RY*( 6) O 3 s( 99.42%)p 0.00( 0.02%)d 0.01( 0.55%) 30. (0.00001) RY*( 7) O 3 s( 33.39%)p 1.79( 59.71%)d 0.21( 6.90%) 31. (0.00000) RY*( 8) O 3 s( 0.10%)p 2.34( 0.23%)d99.99( 99.68%) 32. (0.00000) RY*( 9) O 3 s( 0.33%)p 4.71( 1.55%)d99.99( 98.12%) 33. (0.00000) RY*(10) O 3 s( 0.13%)p 4.82( 0.64%)d99.99( 99.22%) 34. (0.00252) RY*( 1) H 4 s( 90.46%)p 0.11( 9.54%) 0.0025 0.9511 0.0987 0.1870 0.2250 35. (0.00107) RY*( 2) H 4 s( 7.60%)p12.16( 92.40%) 0.0022 0.2756 0.1263 -0.4733 -0.8270 36. (0.00047) RY*( 3) H 4 s( 1.67%)p58.92( 98.33%) 0.0199 0.1277 -0.7099 -0.6272 0.2931 37. (0.00003) RY*( 4) H 4 s( 0.45%)p99.99( 99.55%) 38. (0.00398) BD*( 1) O 1 - H 2 ( 25.80%) 0.5079* O 1 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 -0.4663 0.0265 0.0020 0.2917 0.0247 -0.7048 -0.0055 -0.4453 -0.0063 0.0028 0.0042 -0.0265 0.0164 0.0054 ( 74.20%) -0.8614* H 2 s( 99.82%)p 0.00( 0.18%) -0.9991 0.0034 -0.0122 0.0352 0.0205 39. (0.00240) BD*( 1) O 1 - O 3 ( 50.00%) 0.7071* O 1 s( 11.02%)p 8.06( 88.78%)d 0.02( 0.21%) -0.0001 -0.3307 0.0279 -0.0036 -0.9273 -0.0378 -0.1614 0.0112 -0.0069 0.0162 -0.0228 -0.0118 -0.0080 -0.0271 0.0249 ( 50.00%) -0.7071* O 3 s( 11.02%)p 8.06( 88.78%)d 0.02( 0.21%) -0.0001 -0.3307 0.0279 -0.0036 0.9273 0.0378 0.1613 -0.0112 -0.0068 0.0162 -0.0228 0.0118 0.0080 -0.0271 0.0249 40. (0.00398) BD*( 1) O 3 - H 4 ( 25.80%) 0.5079* O 3 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0000 0.4663 -0.0265 -0.0020 0.2916 0.0247 -0.7049 -0.0055 0.4452 0.0063 -0.0028 0.0042 -0.0265 -0.0164 -0.0054 ( 74.20%) -0.8614* H 4 s( 99.82%)p 0.00( 0.18%) 0.9991 -0.0034 -0.0122 0.0352 -0.0205 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - H 2 59.8 110.6 59.9 114.0 2.9 -- -- -- 3. BD ( 1) O 3 - H 4 59.8 290.6 59.9 294.0 2.9 -- -- -- 6. LP ( 1) O 1 -- -- 87.5 254.0 -- -- -- -- 7. LP ( 2) O 1 -- -- 158.1 113.0 -- -- -- -- 8. LP ( 1) O 3 -- -- 87.6 74.0 -- -- -- -- 9. LP ( 2) O 3 -- -- 158.1 293.0 -- -- -- -- 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) O 1 - H 2 / 24. RY*( 1) O 3 1.31 2.18 0.048 1. BD ( 1) O 1 - H 2 / 39. BD*( 1) O 1 - O 3 0.63 0.81 0.020 1. BD ( 1) O 1 - H 2 / 40. BD*( 1) O 3 - H 4 0.73 1.18 0.026 2. BD ( 1) O 1 - O 3 / 20. RY*( 1) H 2 0.76 1.46 0.030 2. BD ( 1) O 1 - O 3 / 34. RY*( 1) H 4 0.76 1.46 0.030 3. BD ( 1) O 3 - H 4 / 10. RY*( 1) O 1 1.31 2.18 0.048 3. BD ( 1) O 3 - H 4 / 38. BD*( 1) O 1 - H 2 0.73 1.18 0.026 3. BD ( 1) O 3 - H 4 / 39. BD*( 1) O 1 - O 3 0.62 0.81 0.020 7. LP ( 2) O 1 / 20. RY*( 1) H 2 0.76 1.10 0.026 7. LP ( 2) O 1 / 21. RY*( 2) H 2 1.58 2.49 0.056 7. LP ( 2) O 1 / 25. RY*( 2) O 3 1.06 2.08 0.042 7. LP ( 2) O 1 / 40. BD*( 1) O 3 - H 4 1.02 0.81 0.026 9. LP ( 2) O 3 / 11. RY*( 2) O 1 1.06 2.08 0.042 9. LP ( 2) O 3 / 34. RY*( 1) H 4 0.76 1.10 0.026 9. LP ( 2) O 3 / 35. RY*( 2) H 4 1.58 2.49 0.056 9. LP ( 2) O 3 / 38. BD*( 1) O 1 - H 2 1.02 0.81 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O2) 1. BD ( 1) O 1 - H 2 1.99656 -0.73047 24(v),40(v),39(g) 2. BD ( 1) O 1 - O 3 1.99598 -0.71472 34(v),20(v) 3. BD ( 1) O 3 - H 4 1.99656 -0.73046 10(v),38(v),39(g) 4. CR ( 1) O 1 1.99991 -19.06998 5. CR ( 1) O 3 1.99991 -19.06998 6. LP ( 1) O 1 1.99879 -0.68468 7. LP ( 2) O 1 1.99483 -0.35688 21(v),25(v),40(v),20(v) 8. LP ( 1) O 3 1.99879 -0.68474 9. LP ( 2) O 3 1.99483 -0.35685 35(v),11(v),38(v),34(v) 10. RY*( 1) O 1 0.00152 1.45193 11. RY*( 2) O 1 0.00096 1.72559 12. RY*( 3) O 1 0.00015 1.70524 13. RY*( 4) O 1 0.00001 1.19756 14. RY*( 5) O 1 0.00000 1.21957 15. RY*( 6) O 1 0.00000 3.52712 16. RY*( 7) O 1 0.00001 1.20393 17. RY*( 8) O 1 0.00000 2.25009 18. RY*( 9) O 1 0.00000 2.30344 19. RY*( 10) O 1 0.00000 2.01617 20. RY*( 1) H 2 0.00252 0.74583 21. RY*( 2) H 2 0.00107 2.13735 22. RY*( 3) H 2 0.00047 2.43683 23. RY*( 4) H 2 0.00003 2.84486 24. RY*( 1) O 3 0.00152 1.45189 25. RY*( 2) O 3 0.00096 1.72559 26. RY*( 3) O 3 0.00015 1.70525 27. RY*( 4) O 3 0.00001 1.19757 28. RY*( 5) O 3 0.00000 1.21956 29. RY*( 6) O 3 0.00000 3.52710 30. RY*( 7) O 3 0.00001 1.20391 31. RY*( 8) O 3 0.00000 2.25008 32. RY*( 9) O 3 0.00000 2.30352 33. RY*( 10) O 3 0.00000 2.01619 34. RY*( 1) H 4 0.00252 0.74581 35. RY*( 2) H 4 0.00107 2.13740 36. RY*( 3) H 4 0.00047 2.43678 37. RY*( 4) H 4 0.00003 2.84488 38. BD*( 1) O 1 - H 2 0.00398 0.44962 39. BD*( 1) O 1 - O 3 0.00240 0.07805 40. BD*( 1) O 3 - H 4 0.00398 0.44961 ------------------------------- Total Lewis 17.97616 ( 99.8675%) Valence non-Lewis 0.01036 ( 0.0576%) Rydberg non-Lewis 0.01348 ( 0.0749%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1849 -4.1838 0.0012 0.0019 0.0020 11.7411 Low frequencies --- 342.2382 955.1855 1311.4000 Diagonal vibrational polarizability: 1.6804745 0.1034556 45.5709622 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 -- 342.2379 955.1855 1311.4000 Red. masses -- 1.0826 14.4156 1.1001 Frc consts -- 0.0747 7.7492 1.1147 IR Inten -- 198.0752 1.5127 109.9969 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.03 0.04 0.66 0.11 0.01 -0.04 -0.01 -0.03 2 1 -0.04 0.36 -0.61 -0.04 -0.02 -0.23 0.68 0.20 0.05 3 8 0.01 0.03 0.04 -0.66 -0.11 0.01 -0.04 -0.01 0.03 4 1 0.04 -0.36 -0.61 0.04 0.02 -0.23 0.68 0.20 -0.05 4 5 6 A A A Frequencies -- 1447.7589 3761.5923 3762.6686 Red. masses -- 1.0894 1.0701 1.0675 Frc consts -- 1.3453 8.9209 8.9049 IR Inten -- 0.4042 5.8704 32.9682 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.05 0.00 0.01 -0.04 -0.02 -0.01 0.04 0.02 2 1 -0.69 -0.14 -0.07 -0.20 0.57 0.35 0.21 -0.58 -0.36 3 8 0.01 -0.05 0.00 -0.01 0.04 -0.02 -0.01 0.04 -0.02 4 1 0.69 0.14 -0.07 0.21 -0.59 0.36 0.20 -0.56 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 34.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.03300 68.33468 71.13157 X 0.99702 -0.07711 0.00000 Y 0.07711 0.99702 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.35669 1.26749 1.21766 Rotational constants (GHZ): 299.14514 26.41033 25.37187 Zero-point vibrational energy 69268.8 (Joules/Mol) 16.55565 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 492.40 1374.30 1886.81 2083.00 5412.09 (Kelvin) 5413.63 Zero-point correction= 0.026383 (Hartree/Particle) Thermal correction to Energy= 0.029646 Thermal correction to Enthalpy= 0.030590 Thermal correction to Gibbs Free Energy= 0.004040 Sum of electronic and zero-point Energies= -151.516808 Sum of electronic and thermal Energies= -151.513545 Sum of electronic and thermal Enthalpies= -151.512601 Sum of electronic and thermal Free Energies= -151.539152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.603 8.214 55.881 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.503 Rotational 0.889 2.981 18.023 Vibrational 16.826 2.252 1.354 Vibration 1 0.721 1.591 1.202 Q Log10(Q) Ln(Q) Total Bot 0.138633D-01 -1.858134 -4.278512 Total V=0 0.189332D+11 10.277225 23.664184 Vib (Bot) 0.917535D-12 -12.037377 -27.717085 Vib (Bot) 1 0.541792D+00 -0.266167 -0.612873 Vib (V=0) 0.125309D+01 0.097981 0.225611 Vib (V=0) 1 0.123725D+01 0.092458 0.212892 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779433D+07 6.891779 15.868907 Rotational 0.193849D+04 3.287465 7.569667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022250 0.000014513 -0.000006643 2 1 -0.000001589 -0.000003979 0.000001723 3 8 0.000007891 -0.000021501 0.000007629 4 1 0.000015948 0.000010967 -0.000002709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022250 RMS 0.000012027 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033485 RMS 0.000017077 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50716 R2 -0.00358 0.31669 R3 -0.00057 -0.00358 0.50715 A1 -0.00613 0.07094 0.00068 0.22293 A2 0.00068 0.07097 -0.00613 0.02200 0.22295 D1 0.00218 -0.00253 0.00218 0.00863 0.00864 D1 D1 0.00769 ITU= 0 Eigenvalues --- 0.00682 0.17502 0.20079 0.38700 0.50705 Eigenvalues --- 0.50788 Angle between quadratic step and forces= 72.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037550 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83428 0.00000 0.00000 0.00000 0.00000 1.83428 R2 2.75109 0.00002 0.00000 0.00001 0.00001 2.75110 R3 1.83428 -0.00001 0.00000 -0.00001 -0.00001 1.83428 A1 1.74150 0.00000 0.00000 0.00004 0.00004 1.74154 A2 1.74135 0.00003 0.00000 0.00018 0.00018 1.74154 D1 2.06883 -0.00001 0.00000 -0.00104 -0.00104 2.06780 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-6.479291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4558 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9707 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.7805 -DE/DX = 0.0 ! ! A2 A(1,3,4) 99.7723 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 118.5355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RB3LYP|6-31G(d,p)|H2O2|DP513|11-Ma r-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Hydrogen peroxide optimization||0,1|O,-4.9147643552,0.6726 14187,0.0226424639|H,-5.1262458361,1.4921155588,0.4979008275|O,-3.4638 260035,0.7817308872,-0.0249611141|H,-3.2222661652,-0.0133763331,0.4766 735928||Version=EM64W-G09RevD.01|State=1-A|HF=-151.5431915|RMSD=1.368e -010|RMSF=1.203e-005|ZeroPoint=0.0263831|Thermal=0.0296462|Dipole=0.02 13192,0.0172767,0.6913099|DipoleDeriv=-0.2437416,0.0020027,-0.0207377, 0.0206772,-0.1860591,0.1351164,0.0879357,0.1373116,-0.3048987,0.245981 4,-0.0013665,0.0059487,-0.0176033,0.1875681,-0.1068392,-0.0006319,-0.1 050072,0.3011246,-0.2481328,-0.0056801,0.0177253,0.0076016,-0.1999634, -0.1411247,-0.0917438,-0.1423285,-0.2865808,0.245893,0.0050439,-0.0029 363,-0.0106755,0.1984544,0.1128475,0.0044399,0.1100242,0.2903549|Polar =14.2850969,-1.9837387,9.2446038,-0.1954526,-0.0106578,6.3738838|PG=C0 1 [X(H2O2)]|NImag=0||0.32923270,-0.07679728,0.42619626,-0.03865050,0.2 2076470,0.14029224,-0.04676154,0.04016392,0.02687301,0.08586243,0.0906 5514,-0.37560183,-0.21551345,-0.07787752,0.36699930,0.04955713,-0.2149 6946,-0.12453576,-0.04669302,0.20975267,0.12291459,-0.24895190,0.00044 705,0.02815972,-0.03257576,-0.01293159,-0.00016888,0.33350489,-0.00057 852,-0.05942729,0.00142696,0.03732783,0.00943765,0.00379526,-0.0889158 6,0.40370290,-0.01386414,0.00065194,-0.01796570,0.01667691,0.00711014, 0.00067685,0.03150597,-0.22892488,0.15848258,-0.03351926,0.03618631,-0 .01638224,-0.00652513,0.00015397,-0.00269523,-0.05197723,0.05216655,-0 .03431874,0.09202162,-0.01327934,0.00883286,-0.00667822,0.00038577,-0. 00083512,0.00142153,0.10140040,-0.35371326,0.22116280,-0.08850683,0.34 571551,0.00295751,-0.00644718,0.00220921,0.00314310,-0.00134936,0.0009 4432,-0.05949682,0.22370266,-0.14119372,0.05339622,-0.21590612,0.13804 019||0.00002225,-0.00001451,0.00000664,0.00000159,0.00000398,-0.000001 72,-0.00000789,0.00002150,-0.00000763,-0.00001595,-0.00001097,0.000002 71|||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 15:50:30 2016.