Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11208. 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 08-Mar-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jz13018\Study files\1styearlab\JZ-NH4-opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------------------- Optimisation od ammonium molecule --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -1.75774 0.48087 0.00451 H -1.42442 -0.46194 0.00451 H -1.42441 0.95227 0.82101 H -1.42441 0.95227 -0.81198 H -2.72981 0.69523 -0.09112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! R4 R(1,5) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 121.7432 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.5212 estimate D2E/DX2 ! ! A6 A(4,1,5) 98.3311 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 127.3259 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -119.1265 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 113.5476 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.757745 0.480868 0.004512 2 1 0 -1.424423 -0.461945 0.004512 3 1 0 -1.424406 0.952268 0.821009 4 1 0 -1.424406 0.952268 -0.811985 5 1 0 -2.729806 0.695230 -0.091120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 5 H 1.000000 1.747062 1.613108 1.513204 0.000000 Stoichiometry H4N(1+) Framework group C1[X(H4N)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015112 0.000000 -0.015277 2 1 0 -0.896338 -0.384135 -0.290743 3 1 0 -0.146181 0.937719 0.306444 4 1 0 0.374359 -0.553586 0.720832 5 1 0 0.773944 0.000002 -0.629597 --------------------------------------------------------------------- Rotational constants (GHZ): 206.3274396 188.2661189 172.9259021 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.7697726707 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.83D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=1084319. 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) = -56.8973817538 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.71181 -1.26708 -0.86375 -0.83889 -0.81067 Alpha virt. eigenvalues -- -0.20487 -0.13217 -0.11954 -0.11194 0.29478 Alpha virt. eigenvalues -- 0.32574 0.36329 0.54444 0.55177 0.55595 Alpha virt. eigenvalues -- 0.60824 0.92175 0.98015 1.07778 1.66055 Alpha virt. eigenvalues -- 1.74418 1.76145 1.87119 1.92217 1.98976 Alpha virt. eigenvalues -- 2.29199 2.40001 2.51606 2.66602 2.78376 Alpha virt. eigenvalues -- 2.90332 3.03758 3.08452 3.14626 3.82009 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.71181 -1.26708 -0.86375 -0.83889 -0.81067 1 1 N 1S 0.99254 -0.20898 0.00841 -0.00025 0.00737 2 2S 0.03504 0.43907 -0.01952 0.00031 -0.01811 3 2PX 0.00010 0.01510 0.51822 0.01879 0.00335 4 2PY -0.00001 -0.00061 -0.01819 0.52534 0.00750 5 2PZ 0.00009 0.01332 -0.00370 -0.00765 0.53368 6 3S 0.00486 0.42842 -0.02450 0.00155 -0.02029 7 3PX -0.00001 0.00676 0.26254 0.01151 0.00210 8 3PY 0.00000 0.00011 -0.00758 0.27110 0.00513 9 3PZ 0.00000 0.00674 -0.00179 -0.00285 0.28330 10 4XX -0.00853 -0.00847 -0.00070 -0.00742 -0.01374 11 4YY -0.00852 -0.00992 -0.00458 0.01220 0.00883 12 4ZZ -0.00852 -0.01155 0.00698 -0.00485 0.00569 13 4XY -0.00002 -0.00023 -0.00795 -0.00119 -0.00796 14 4XZ 0.00000 0.00010 -0.00835 -0.00754 0.01336 15 4YZ -0.00002 -0.00017 -0.00697 0.01328 -0.00624 16 2 H 1S 0.00035 0.12439 -0.24516 -0.11915 -0.10086 17 2S -0.00056 -0.00262 -0.07424 -0.03958 -0.04011 18 3PX 0.00003 0.01699 -0.00928 -0.00938 -0.00701 19 3PY 0.00001 0.00752 -0.00964 0.00777 -0.00325 20 3PZ 0.00001 0.00604 -0.00693 -0.00364 0.00971 21 3 H 1S 0.00031 0.12884 -0.05540 0.26924 0.09396 22 2S -0.00053 -0.00302 -0.01910 0.09552 0.03616 23 3PX 0.00000 0.00294 0.01079 0.00373 0.00114 24 3PY 0.00000 -0.01867 0.00415 -0.01077 -0.00782 25 3PZ 0.00000 -0.00631 0.00143 -0.00812 0.00986 26 4 H 1S 0.00028 0.13369 0.10155 -0.16063 0.21874 27 2S -0.00049 -0.00235 0.03319 -0.05992 0.09022 28 3PX 0.00001 -0.00699 0.00888 0.00519 -0.00701 29 3PY -0.00002 0.01127 0.00465 0.00417 0.01057 30 3PZ 0.00002 -0.01543 -0.00776 0.01066 -0.00152 31 5 H 1S 0.00031 0.13095 0.20724 0.00962 -0.20204 32 2S -0.00052 -0.00196 0.06501 0.00317 -0.08303 33 3PX 0.00000 -0.01486 -0.00348 -0.00090 0.01304 34 3PY 0.00000 -0.00012 -0.00116 0.01249 -0.00026 35 3PZ 0.00000 0.01362 0.01332 -0.00011 0.00140 6 7 8 9 10 V V V V V Eigenvalues -- -0.20487 -0.13217 -0.11954 -0.11194 0.29478 1 1 N 1S -0.13886 0.00151 0.00173 0.00327 0.00443 2 2S 0.26711 0.00106 -0.00425 -0.01072 0.01375 3 2PX 0.01412 -0.02891 0.04793 0.42607 -0.03296 4 2PY -0.00513 -0.04542 -0.41966 0.03886 -0.06635 5 2PZ 0.00054 -0.40371 0.04733 -0.03607 -0.44723 6 3S 1.81866 -0.07345 -0.01751 -0.00562 0.00566 7 3PX 0.03156 -0.07027 0.09818 0.97607 0.08403 8 3PY -0.01006 -0.11050 -0.92312 0.09521 0.16090 9 3PZ 0.00638 -0.87014 0.09390 -0.07529 0.98666 10 4XX -0.03764 -0.03257 -0.01213 0.00948 0.11861 11 4YY -0.03115 0.02702 0.02387 0.00447 -0.07193 12 4ZZ -0.02962 0.00589 -0.01087 -0.01195 -0.01119 13 4XY -0.00199 -0.02100 -0.00471 0.01434 0.06593 14 4XZ 0.00069 0.02165 -0.01491 0.02420 -0.06988 15 4YZ -0.00132 -0.01247 0.02303 0.00775 0.03771 16 2 H 1S -0.08744 -0.11634 -0.05267 0.14823 0.36710 17 2S -0.73598 -0.68325 -0.40749 1.43364 -0.15649 18 3PX 0.01307 0.01129 0.00750 -0.01001 -0.01270 19 3PY 0.00510 0.00316 -0.00846 -0.00877 0.00087 20 3PZ 0.00233 -0.01049 0.00337 -0.00937 0.03390 21 3 H 1S -0.06189 0.09086 0.18221 0.01824 -0.26983 22 2S -0.68074 0.67667 1.49977 0.15217 0.06317 23 3PX 0.00144 -0.00239 -0.00178 0.00923 0.00418 24 3PY -0.01269 0.00948 0.01246 0.00313 0.00278 25 3PZ -0.00464 -0.00768 0.00969 0.00003 0.03196 26 4 H 1S -0.05160 0.16725 -0.13082 -0.02229 -0.46779 27 2S -0.67849 1.18396 -1.08787 -0.33706 0.17107 28 3PX -0.00678 0.00498 -0.00618 0.00526 0.00671 29 3PY 0.00748 -0.01200 -0.00124 0.00420 0.01094 30 3PZ -0.00961 0.00428 -0.01194 -0.00346 0.02145 31 5 H 1S -0.07633 -0.17141 0.00652 -0.11795 0.51285 32 2S -0.74228 -1.02961 0.02165 -1.25698 -0.24833 33 3PX -0.01338 -0.01486 -0.00064 -0.00507 0.01701 34 3PY -0.00017 -0.00327 -0.00953 0.00279 0.01152 35 3PZ 0.00674 -0.00021 -0.00086 0.01249 0.01777 11 12 13 14 15 V V V V V Eigenvalues -- 0.32574 0.36329 0.54444 0.55177 0.55595 1 1 N 1S 0.00003 0.00743 -0.00435 -0.00050 -0.00545 2 2S 0.00073 -0.00106 0.00831 -0.01246 0.00269 3 2PX -0.00580 -0.43205 -0.08386 -0.11532 -0.80473 4 2PY -0.42652 0.00523 -0.12772 0.80268 -0.10407 5 2PZ 0.05976 0.03107 -0.80057 -0.11873 0.10308 6 3S -0.00807 0.00816 0.03687 0.03877 0.04781 7 3PX 0.00765 1.42977 0.17136 0.22748 1.59890 8 3PY 1.19863 -0.02582 0.24667 -1.55447 0.20304 9 3PZ -0.15666 -0.09493 1.50016 0.22234 -0.18582 10 4XX 0.05008 0.04745 -0.17309 0.06802 -0.05033 11 4YY -0.09542 0.05519 0.13618 -0.14975 -0.04392 12 4ZZ 0.04336 -0.06630 0.03924 0.08050 0.09026 13 4XY 0.01875 0.07677 -0.11063 0.00946 -0.10342 14 4XZ 0.07760 0.11986 0.10511 0.08699 -0.17574 15 4YZ -0.10159 0.06106 -0.05875 -0.16548 -0.06055 16 2 H 1S 0.24584 0.65938 -0.28014 0.10497 -0.48762 17 2S 0.00962 0.16884 0.92197 -0.39295 1.56180 18 3PX -0.00797 0.02844 0.07614 -0.04280 0.12004 19 3PY 0.04323 -0.02027 0.03036 0.01916 0.06342 20 3PZ -0.01056 -0.02603 -0.00089 -0.01587 0.05028 21 3 H 1S -0.65650 0.20321 0.20804 -0.47631 -0.07602 22 2S 0.01115 -0.00713 -0.81498 1.65657 0.14156 23 3PX 0.00401 0.05894 -0.01451 0.01784 -0.03995 24 3PY 0.02009 0.01344 0.07411 -0.13318 -0.02091 25 3PZ -0.01561 0.00158 -0.00355 -0.06211 0.00010 26 4 H 1S 0.49118 -0.15361 0.34616 0.36959 0.04758 27 2S -0.02689 -0.12632 -1.31845 -1.30859 -0.26667 28 3PX 0.00770 0.04960 0.04864 0.04856 -0.03098 29 3PY 0.03602 0.00262 -0.07862 -0.04267 -0.02589 30 3PZ 0.01103 -0.00070 0.06394 0.10073 0.03634 31 5 H 1S -0.08322 -0.50739 -0.35899 -0.00536 0.39005 32 2S 0.02100 -0.22604 1.20154 0.01348 -1.42060 33 3PX 0.00365 0.04651 -0.09352 -0.00419 0.08987 34 3PY 0.04136 0.00773 -0.00290 0.03808 -0.00119 35 3PZ 0.00654 0.01848 0.03821 -0.01141 -0.09617 16 17 18 19 20 V V V V V Eigenvalues -- 0.60824 0.92175 0.98015 1.07778 1.66055 1 1 N 1S 0.06244 -0.07117 -0.04056 -0.09792 -0.00126 2 2S -0.94285 -1.02307 -0.52287 -1.12637 -0.01167 3 2PX -0.00762 0.00483 -0.00964 -0.01779 -0.06378 4 2PY -0.00942 -0.01038 0.00140 0.00290 -0.01968 5 2PZ -0.00964 -0.01421 -0.01155 -0.01072 0.02955 6 3S 1.78645 2.94361 1.53541 3.39309 0.04284 7 3PX -0.09121 0.09814 0.05916 0.14055 0.50941 8 3PY 0.01566 0.01269 -0.00190 0.01219 0.14704 9 3PZ -0.04331 0.09898 0.05365 0.13742 -0.16405 10 4XX -0.00537 -0.47270 -0.00254 0.04949 -0.03367 11 4YY -0.03903 -0.16821 -0.40308 -0.04345 -0.08501 12 4ZZ -0.10796 0.14339 0.14257 -0.57612 0.11614 13 4XY -0.04507 0.34117 -0.32424 -0.12414 -0.11826 14 4XZ -0.01329 -0.02776 0.18367 -0.04481 -0.40017 15 4YZ -0.02748 0.04124 0.36386 -0.18015 -0.00107 16 2 H 1S 0.42172 -0.20868 -0.13024 -0.36609 0.32687 17 2S -0.62406 -0.42582 -0.20376 -0.41876 0.10131 18 3PX -0.08318 0.07024 -0.00602 -0.04038 -0.28387 19 3PY -0.02084 -0.13527 0.13934 0.06017 0.07983 20 3PZ -0.02421 -0.03432 -0.15838 0.14013 0.50186 21 3 H 1S 0.53498 -0.26808 -0.15786 -0.43164 -0.00830 22 2S -0.63587 -0.45411 -0.22145 -0.46492 -0.00968 23 3PX -0.03830 0.15820 -0.10912 -0.05772 0.18073 24 3PY 0.09164 -0.00753 -0.08266 0.01498 0.02225 25 3PZ 0.01251 0.07569 0.18240 -0.14842 0.01185 26 4 H 1S 0.58185 -0.29027 -0.18397 -0.47217 0.07872 27 2S -0.58782 -0.44070 -0.23019 -0.48033 -0.02937 28 3PX 0.03572 -0.14571 0.16144 0.07106 0.20696 29 3PY -0.06893 0.06232 0.15784 -0.09890 0.01109 30 3PZ 0.05988 0.12510 0.02057 -0.15432 -0.04754 31 5 H 1S 0.53754 -0.25745 -0.16046 -0.43404 -0.41929 32 2S -0.60829 -0.41999 -0.21333 -0.45002 -0.09118 33 3PX 0.07093 -0.09061 -0.00713 0.09583 -0.39870 34 3PY -0.00870 0.11299 -0.21415 0.00355 -0.22666 35 3PZ -0.06393 -0.11962 0.00244 0.17398 -0.32009 21 22 23 24 25 V V V V V Eigenvalues -- 1.74418 1.76145 1.87119 1.92217 1.98976 1 1 N 1S 0.00007 0.00056 -0.00270 -0.00167 0.00055 2 2S -0.00056 0.01000 -0.04620 -0.03005 -0.00736 3 2PX -0.00522 0.00086 -0.07764 -0.14287 0.06065 4 2PY 0.00305 -0.02555 -0.09523 0.11514 0.06645 5 2PZ -0.00270 0.04310 -0.06752 -0.01285 -0.09788 6 3S 0.00025 -0.03489 0.15203 0.09880 0.01943 7 3PX 0.02060 -0.01812 0.50285 0.70088 -0.31902 8 3PY -0.00889 0.11383 0.54338 -0.47777 -0.24532 9 3PZ 0.00652 -0.21856 0.39314 0.01596 0.40969 10 4XX -0.01806 0.10244 -0.50485 0.00437 -0.15254 11 4YY -0.00559 -0.03752 0.47008 -0.41881 0.12597 12 4ZZ 0.02349 -0.06847 0.04636 0.42338 0.03840 13 4XY -0.00961 0.08377 -0.40310 -0.14869 -0.05837 14 4XZ -0.00236 -0.17266 -0.15384 -0.12766 0.55632 15 4YZ -0.02398 0.16342 0.00171 -0.54052 -0.29621 16 2 H 1S 0.02047 -0.05709 0.64722 0.29925 -0.11733 17 2S 0.00002 0.01618 0.02066 0.05049 -0.07988 18 3PX 0.15659 0.11878 -0.13091 -0.14904 0.01536 19 3PY -0.50262 -0.25128 -0.22895 0.08347 0.01897 20 3PZ 0.17667 0.06118 -0.29700 -0.13814 0.09684 21 3 H 1S 0.01161 -0.03242 -0.55885 0.52936 0.05619 22 2S -0.00007 -0.00349 -0.00703 -0.03817 -0.00363 23 3PX -0.39161 -0.37300 -0.21509 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0.00000 0.00000 0.14164 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14810 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15715 10 4XX -0.00069 -0.00478 0.00000 0.00000 0.00000 11 4YY -0.00064 -0.00601 0.00000 0.00000 0.00000 12 4ZZ -0.00060 -0.00713 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 -0.00209 0.03311 0.07558 0.01521 0.00931 17 2S -0.00015 0.00085 0.01352 0.00295 0.00224 18 3PX -0.00037 0.00455 0.00254 0.00178 0.00090 19 3PY -0.00007 0.00091 0.00176 0.00064 0.00019 20 3PZ -0.00004 0.00048 0.00094 0.00020 0.00123 21 3 H 1S -0.00194 0.03032 0.00188 0.09008 0.01080 22 2S 0.00003 -0.00137 0.00041 0.01856 0.00233 23 3PX -0.00001 0.00009 0.00168 0.00024 0.00003 24 3PY -0.00042 0.00507 0.00022 0.00374 0.00144 25 3PZ -0.00005 0.00064 0.00002 0.00139 0.00105 26 4 H 1S -0.00185 0.02852 0.01369 0.03147 0.05900 27 2S 0.00016 -0.00288 0.00248 0.00677 0.01390 28 3PX -0.00007 0.00081 0.00068 0.00059 0.00122 29 3PY -0.00014 0.00172 0.00063 -0.00005 0.00256 30 3PZ -0.00027 0.00322 0.00127 0.00256 0.00030 31 5 H 1S -0.00197 0.03090 0.05768 0.00000 0.04410 32 2S -0.00003 -0.00055 0.01028 0.00000 0.01068 33 3PX -0.00029 0.00351 0.00073 0.00000 0.00359 34 3PY 0.00000 0.00000 0.00000 0.00206 0.00000 35 3PZ -0.00019 0.00232 0.00377 0.00000 -0.00009 6 7 8 9 10 6 3S 0.36916 7 3PX 0.00000 0.13822 8 3PY 0.00000 0.00000 0.14715 9 3PZ 0.00000 0.00000 0.00000 0.16063 10 4XX -0.00454 0.00000 0.00000 0.00000 0.00078 11 4YY -0.00582 0.00000 0.00000 0.00000 -0.00003 12 4ZZ -0.00708 0.00000 0.00000 0.00000 0.00008 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 0.05067 0.06372 0.01320 0.00825 0.00122 17 2S 0.00206 0.01889 0.00426 0.00328 0.00082 18 3PX 0.00288 -0.00002 0.00053 0.00028 0.00001 19 3PY 0.00058 0.00051 0.00087 0.00006 -0.00004 20 3PZ 0.00030 0.00027 0.00006 0.00125 -0.00006 21 3 H 1S 0.04562 0.00151 0.07697 0.00958 -0.00136 22 2S -0.00201 0.00054 0.02629 0.00343 -0.00090 23 3PX 0.00005 0.00140 0.00007 0.00001 0.00001 24 3PY 0.00320 0.00006 0.00017 0.00044 -0.00011 25 3PZ 0.00041 0.00001 0.00041 0.00119 0.00000 26 4 H 1S 0.04150 0.01132 0.02655 0.05162 -0.00125 27 2S -0.00532 0.00341 0.00949 0.02019 -0.00063 28 3PX 0.00051 0.00093 0.00018 0.00037 0.00001 29 3PY 0.00107 0.00018 0.00035 0.00078 -0.00008 30 3PZ 0.00201 0.00036 0.00075 -0.00008 -0.00003 31 5 H 1S 0.04568 0.04818 0.00000 0.03872 0.00111 32 2S -0.00106 0.01427 0.00000 0.01554 0.00094 33 3PX 0.00222 -0.00010 0.00000 0.00109 0.00001 34 3PY 0.00000 0.00000 0.00167 0.00000 0.00000 35 3PZ 0.00144 0.00109 0.00000 0.00012 -0.00010 11 12 13 14 15 11 4YY 0.00084 12 4ZZ 0.00010 0.00062 13 4XY 0.00000 0.00000 0.00026 14 4XZ 0.00000 0.00000 0.00000 0.00061 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 16 2 H 1S -0.00101 -0.00112 0.00126 0.00051 0.00010 17 2S -0.00037 -0.00041 0.00008 0.00002 0.00001 18 3PX -0.00014 -0.00009 0.00006 0.00002 0.00000 19 3PY 0.00000 -0.00003 -0.00003 0.00000 -0.00002 20 3PZ 0.00000 0.00001 0.00000 -0.00010 0.00001 21 3 H 1S 0.00296 -0.00100 0.00010 0.00002 0.00131 22 2S 0.00145 -0.00028 0.00001 0.00000 0.00009 23 3PX 0.00000 0.00000 -0.00006 -0.00002 0.00000 24 3PY 0.00002 -0.00011 0.00001 -0.00001 0.00005 25 3PZ -0.00002 0.00002 -0.00001 -0.00001 -0.00008 26 4 H 1S -0.00097 0.00084 0.00067 0.00123 0.00224 27 2S -0.00005 0.00091 0.00005 0.00010 0.00017 28 3PX -0.00001 -0.00003 0.00000 -0.00006 0.00002 29 3PY 0.00000 -0.00003 0.00000 0.00003 0.00000 30 3PZ -0.00016 -0.00001 0.00002 0.00001 0.00007 31 5 H 1S -0.00118 -0.00074 0.00000 0.00283 0.00000 32 2S -0.00074 -0.00001 0.00000 0.00021 0.00000 33 3PX -0.00006 -0.00015 0.00000 0.00010 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 35 3PZ -0.00003 0.00000 0.00000 0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.19989 17 2S 0.03507 0.01739 18 3PX 0.00000 0.00000 0.00102 19 3PY 0.00000 0.00000 0.00000 0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 21 3 H 1S -0.00079 -0.00402 -0.00002 0.00021 0.00003 22 2S -0.00404 -0.00353 -0.00011 0.00015 0.00001 23 3PX 0.00010 0.00011 0.00000 0.00000 0.00000 24 3PY 0.00008 -0.00009 0.00001 0.00001 0.00001 25 3PZ 0.00003 0.00001 0.00000 0.00001 0.00000 26 4 H 1S -0.00074 -0.00389 0.00008 0.00002 0.00014 27 2S -0.00392 -0.00344 -0.00008 0.00003 0.00012 28 3PX 0.00018 0.00010 0.00001 0.00000 0.00001 29 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00006 -0.00004 0.00001 0.00000 0.00000 31 5 H 1S -0.00065 -0.00252 0.00007 0.00000 0.00002 32 2S -0.00258 -0.00134 -0.00002 -0.00002 0.00005 33 3PX 0.00010 0.00004 0.00002 0.00000 0.00000 34 3PY 0.00001 0.00002 0.00000 0.00000 0.00000 35 3PZ -0.00002 -0.00004 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20198 22 2S 0.03921 0.02161 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00109 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 26 4 H 1S -0.00074 -0.00369 0.00003 0.00015 0.00006 27 2S -0.00370 -0.00286 0.00002 -0.00003 0.00009 28 3PX 0.00002 -0.00001 0.00000 0.00001 0.00000 29 3PY 0.00024 0.00014 0.00000 0.00003 0.00000 30 3PZ -0.00002 -0.00007 0.00000 0.00000 0.00000 31 5 H 1S -0.00079 -0.00418 0.00012 0.00001 0.00013 32 2S -0.00420 -0.00372 0.00008 -0.00013 0.00010 33 3PX 0.00004 -0.00007 0.00000 0.00001 0.00001 34 3PY 0.00017 0.00017 0.00000 0.00000 0.00000 35 3PZ 0.00006 -0.00004 0.00001 0.00001 0.00000 26 27 28 29 30 26 4 H 1S 0.20367 27 2S 0.04268 0.02567 28 3PX 0.00000 0.00000 0.00041 29 3PY 0.00000 0.00000 0.00000 0.00056 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 31 5 H 1S -0.00075 -0.00550 0.00008 0.00002 0.00036 32 2S -0.00555 -0.00571 0.00008 -0.00006 0.00007 33 3PX -0.00002 -0.00008 0.00000 0.00000 0.00001 34 3PY 0.00010 0.00008 0.00000 0.00000 0.00001 35 3PZ 0.00040 0.00013 0.00000 0.00002 0.00004 31 32 33 34 35 31 5 H 1S 0.20201 32 2S 0.03952 0.02227 33 3PX 0.00000 0.00000 0.00081 34 3PY 0.00000 0.00000 0.00000 0.00031 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00073 Gross orbital populations: 1 1 1 N 1S 1.99150 2 2S 0.78160 3 2PX 0.86972 4 2PY 0.87904 5 2PZ 0.89206 6 3S 0.80763 7 3PX 0.44641 8 3PY 0.45705 9 3PZ 0.47390 10 4XX -0.00958 11 4YY -0.01189 12 4ZZ -0.01624 13 4XY 0.00242 14 4XZ 0.00549 15 4YZ 0.00442 16 2 H 1S 0.49069 17 2S 0.08187 18 3PX 0.01395 19 3PY 0.00616 20 3PZ 0.00533 21 3 H 1S 0.49453 22 2S 0.08757 23 3PX 0.00424 24 3PY 0.01495 25 3PZ 0.00582 26 4 H 1S 0.49652 27 2S 0.09224 28 3PX 0.00605 29 3PY 0.00792 30 3PZ 0.01129 31 5 H 1S 0.49328 32 2S 0.08840 33 3PX 0.01151 34 3PY 0.00454 35 3PZ 0.00963 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.224043 0.338783 0.337681 0.335515 0.337487 2 H 0.338783 0.289262 -0.011824 -0.011372 -0.006842 3 H 0.337681 -0.011824 0.303793 -0.010339 -0.012204 4 H 0.335515 -0.011372 -0.010339 0.316490 -0.016267 5 H 0.337487 -0.006842 -0.012204 -0.016267 0.305179 Mulliken charges: 1 1 N -0.573508 2 H 0.401993 3 H 0.392893 4 H 0.385973 5 H 0.392648 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.0667 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1642 Y= -0.0063 Z= 0.1712 Tot= 0.2373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7671 YY= -4.3958 ZZ= -5.0193 XY= 0.0181 XZ= -0.0002 YZ= 0.0162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6270 YY= -0.0018 ZZ= -0.6252 XY= 0.0181 XZ= -0.0002 YZ= 0.0162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3657 YYY= 1.2906 ZZZ= 0.3900 XYY= -0.2865 XXY= -0.8236 XXZ= -1.0612 XZZ= 0.9014 YZZ= -0.4734 YYZ= 0.9861 XYZ= -0.6245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.8754 YYYY= -6.0409 ZZZZ= -6.9256 XXXY= 0.6587 XXXZ= -0.1215 YYYX= -0.3201 YYYZ= 0.4002 ZZZX= -0.0809 ZZZY= -0.4139 XXYY= -2.3482 XXZZ= -1.7996 YYZZ= -2.0787 XXYZ= 0.1069 YYXZ= 0.2104 ZZXY= -0.2291 N-N= 1.676977267074D+01 E-N=-1.620962550096D+02 KE= 5.649093566123D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.711805 21.951968 2 O -1.267081 1.912776 3 O -0.863753 1.443681 4 O -0.838894 1.458240 5 O -0.810669 1.478802 6 V -0.204867 1.090089 7 V -0.132174 1.116338 8 V -0.119541 1.102556 9 V -0.111941 1.074678 10 V 0.294784 1.672246 11 V 0.325737 1.686383 12 V 0.363287 1.736864 13 V 0.544445 2.654261 14 V 0.551773 2.701030 15 V 0.555953 2.739352 16 V 0.608239 2.718159 17 V 0.921747 2.226504 18 V 0.980152 2.353447 19 V 1.077776 2.379177 20 V 1.660547 2.945062 21 V 1.744179 2.916173 22 V 1.761449 2.982380 23 V 1.871191 3.366521 24 V 1.922169 3.438439 25 V 1.989761 3.420619 26 V 2.291990 3.504373 27 V 2.400008 3.662018 28 V 2.516059 3.826673 29 V 2.666024 4.046313 30 V 2.783762 4.227338 31 V 2.903316 6.046036 32 V 3.037581 5.480518 33 V 3.084524 5.473019 34 V 3.146258 5.495191 35 V 3.820091 8.755552 Total kinetic energy from orbitals= 5.649093566123D+01 ******************************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: Optimisation od ammonium molecule Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99977 -14.56282 2 N 1 S Val( 2S) 1.43788 -0.96870 3 N 1 S Ryd( 3S) 0.00002 1.01667 4 N 1 S Ryd( 4S) 0.00000 3.53872 5 N 1 px Val( 2p) 1.50228 -0.58218 6 N 1 px Ryd( 3p) 0.00004 0.43919 7 N 1 py Val( 2p) 1.50290 -0.58038 8 N 1 py Ryd( 3p) 0.00001 0.40717 9 N 1 pz Val( 2p) 1.51674 -0.58158 10 N 1 pz Ryd( 3p) 0.00002 0.39219 11 N 1 dxy Ryd( 3d) 0.00022 1.99776 12 N 1 dxz Ryd( 3d) 0.00050 2.20826 13 N 1 dyz Ryd( 3d) 0.00042 2.03754 14 N 1 dx2y2 Ryd( 3d) 0.00048 2.24153 15 N 1 dz2 Ryd( 3d) 0.00019 1.86142 16 H 2 S Val( 1S) 0.50305 -0.10701 17 H 2 S Ryd( 2S) 0.00010 0.26422 18 H 2 px Ryd( 2p) 0.00049 2.59999 19 H 2 py Ryd( 2p) 0.00020 2.13843 20 H 2 pz Ryd( 2p) 0.00016 2.07317 21 H 3 S Val( 1S) 0.51110 -0.11405 22 H 3 S Ryd( 2S) 0.00007 0.27280 23 H 3 px Ryd( 2p) 0.00013 2.07060 24 H 3 py Ryd( 2p) 0.00053 2.68164 25 H 3 pz Ryd( 2p) 0.00023 2.08092 26 H 4 S Val( 1S) 0.51346 -0.12027 27 H 4 S Ryd( 2S) 0.00015 0.27962 28 H 4 px Ryd( 2p) 0.00025 2.13745 29 H 4 py Ryd( 2p) 0.00030 2.25140 30 H 4 pz Ryd( 2p) 0.00043 2.42573 31 H 5 S Val( 1S) 0.50677 -0.11474 32 H 5 S Ryd( 2S) 0.00017 0.27508 33 H 5 px Ryd( 2p) 0.00044 2.46960 34 H 5 py Ryd( 2p) 0.00019 2.01246 35 H 5 pz Ryd( 2p) 0.00034 2.32023 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96146 1.99977 5.95979 0.00190 7.96146 H 2 0.49601 0.00000 0.50305 0.00095 0.50399 H 3 0.48794 0.00000 0.51110 0.00096 0.51206 H 4 0.48541 0.00000 0.51346 0.00113 0.51459 H 5 0.49210 0.00000 0.50677 0.00113 0.50790 ======================================================================= * Total * 1.00000 1.99977 7.99417 0.00607 10.00000 Natural Population -------------------------------------------------------- Core 1.99977 ( 99.9884% of 2) Valence 7.99417 ( 99.9271% of 8) Natural Minimal Basis 9.99393 ( 99.9393% of 10) Natural Rydberg Basis 0.00607 ( 0.0607% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.50) H 3 1S( 0.51) H 4 1S( 0.51) H 5 1S( 0.51) 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 9.99554 0.00446 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99977 ( 99.988% of 2) Valence Lewis 7.99578 ( 99.947% of 8) ================== ============================ Total Lewis 9.99554 ( 99.955% of 10) ----------------------------------------------------- Valence non-Lewis 0.00263 ( 0.026% of 10) Rydberg non-Lewis 0.00182 ( 0.018% of 10) ================== ============================ Total non-Lewis 0.00446 ( 0.045% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99919) BD ( 1) N 1 - H 2 ( 74.83%) 0.8650* N 1 s( 28.07%)p 2.56( 71.91%)d 0.00( 0.02%) 0.0000 -0.5298 -0.0027 0.0000 0.7240 -0.0010 0.3330 -0.0005 0.2899 0.0015 -0.0092 -0.0053 -0.0020 -0.0076 0.0075 ( 25.17%) 0.5017* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0000 -0.0304 -0.0128 -0.0089 2. (1.99913) BD ( 1) N 1 - H 3 ( 74.43%) 0.8627* N 1 s( 24.59%)p 3.07( 75.38%)d 0.00( 0.03%) 0.0000 0.4959 -0.0011 -0.0001 -0.1235 -0.0027 0.8117 0.0012 0.2823 -0.0015 -0.0016 -0.0010 0.0106 -0.0122 -0.0055 ( 25.57%) 0.5057* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0003 0.0047 -0.0316 -0.0104 3. (1.99870) BD ( 1) N 1 - H 4 ( 74.31%) 0.8620* N 1 s( 22.23%)p 3.50( 77.74%)d 0.00( 0.04%) 0.0000 0.4714 -0.0024 0.0000 0.2934 -0.0020 -0.4795 -0.0020 0.6793 -0.0002 -0.0078 0.0102 -0.0128 -0.0006 0.0056 ( 25.69%) 0.5068* H 4 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0008 -0.0126 0.0191 -0.0250 4. (1.99876) BD ( 1) N 1 - H 5 ( 74.64%) 0.8640* N 1 s( 25.11%)p 2.98( 74.86%)d 0.00( 0.03%) 0.0000 0.5011 0.0004 0.0001 0.6117 -0.0035 -0.0001 -0.0007 -0.6118 -0.0024 -0.0012 -0.0141 -0.0007 0.0105 -0.0025 ( 25.36%) 0.5035* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0006 -0.0270 -0.0006 0.0211 5. (1.99977) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) N 1 s(100.00%)p 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 16. (0.00018) RY*( 1) H 2 s( 36.68%)p 1.73( 63.32%) -0.0002 0.6056 0.1501 0.1876 -0.7586 17. (0.00014) RY*( 2) H 2 s( 7.59%)p12.18( 92.41%) 0.0006 0.2755 0.3411 -0.8963 0.0658 18. (0.00004) RY*( 3) H 2 s( 53.06%)p 0.88( 46.94%) 19. (0.00000) RY*( 4) H 2 s( 2.79%)p34.81( 97.21%) 20. (0.00019) RY*( 1) H 3 s( 5.38%)p17.58( 94.62%) 0.0007 0.2320 -0.0275 -0.2845 0.9298 21. (0.00012) RY*( 2) H 3 s( 1.02%)p96.81( 98.98%) 0.0010 0.1011 0.9799 0.1634 0.0537 22. (0.00007) RY*( 3) H 3 s( 92.14%)p 0.09( 7.86%) 23. (0.00000) RY*( 4) H 3 s( 1.57%)p62.87( 98.43%) 24. (0.00031) RY*( 1) H 4 s( 32.39%)p 2.09( 67.61%) 0.0001 0.5691 -0.5706 0.2776 0.5229 25. (0.00015) RY*( 2) H 4 s( 0.09%)p99.99( 99.91%) -0.0004 0.0302 -0.5970 -0.7486 -0.2869 26. (0.00008) RY*( 3) H 4 s( 67.19%)p 0.49( 32.81%) 27. (0.00000) RY*( 4) H 4 s( 0.44%)p99.99( 99.56%) 28. (0.00034) RY*( 1) H 5 s( 38.45%)p 1.60( 61.55%) -0.0006 0.6201 -0.4283 0.3937 -0.5264 29. (0.00017) RY*( 2) H 5 s( 15.29%)p 5.54( 84.71%) -0.0009 0.3910 -0.1070 -0.9050 -0.1291 30. (0.00003) RY*( 3) H 5 s( 43.46%)p 1.30( 56.54%) 31. (0.00000) RY*( 4) H 5 s( 2.91%)p33.33( 97.09%) 32. (0.00050) BD*( 1) N 1 - H 2 ( 25.17%) 0.5017* N 1 s( 28.07%)p 2.56( 71.91%)d 0.00( 0.02%) 0.0000 0.5298 0.0027 0.0000 -0.7240 0.0010 -0.3330 0.0005 -0.2899 -0.0015 0.0092 0.0053 0.0020 0.0076 -0.0075 ( 74.83%) -0.8650* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0000 0.0304 0.0128 0.0089 33. (0.00054) BD*( 1) N 1 - H 3 ( 25.57%) 0.5057* N 1 s( 24.59%)p 3.07( 75.38%)d 0.00( 0.03%) 0.0000 -0.4959 0.0011 0.0001 0.1235 0.0027 -0.8117 -0.0012 -0.2823 0.0015 0.0016 0.0010 -0.0106 0.0122 0.0055 ( 74.43%) -0.8627* H 3 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0003 -0.0047 0.0316 0.0104 34. (0.00084) BD*( 1) N 1 - H 4 ( 25.69%) 0.5068* N 1 s( 22.23%)p 3.50( 77.74%)d 0.00( 0.04%) 0.0000 -0.4714 0.0024 0.0000 -0.2934 0.0020 0.4795 0.0020 -0.6793 0.0002 0.0078 -0.0102 0.0128 0.0006 -0.0056 ( 74.31%) -0.8620* H 4 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0008 0.0126 -0.0191 0.0250 35. (0.00075) BD*( 1) N 1 - H 5 ( 25.36%) 0.5035* N 1 s( 25.11%)p 2.98( 74.86%)d 0.00( 0.03%) 0.0000 -0.5011 -0.0004 -0.0001 -0.6117 0.0035 0.0001 0.0007 0.6118 0.0024 0.0012 0.0141 0.0007 -0.0105 0.0025 ( 74.64%) -0.8640* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0006 0.0270 0.0006 -0.0211 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) N 1 - H 2 106.0 203.6 110.1 204.7 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 42.6 305.1 39.6 301.2 3.9 -- -- -- 4. BD ( 1) N 1 - H 5 127.9 0.0 135.3 359.9 7.4 -- -- -- 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 4. BD ( 1) N 1 - H 5 / 34. BD*( 1) N 1 - H 4 0.58 1.18 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99919 -0.99391 2. BD ( 1) N 1 - H 3 1.99913 -0.97927 3. BD ( 1) N 1 - H 4 1.99870 -0.96941 4. BD ( 1) N 1 - H 5 1.99876 -0.98104 34(g) 5. CR ( 1) N 1 1.99977 -14.56276 6. RY*( 1) N 1 0.00000 1.01659 7. RY*( 2) N 1 0.00000 3.53872 8. RY*( 3) N 1 0.00000 0.43933 9. RY*( 4) N 1 0.00000 0.40703 10. RY*( 5) N 1 0.00000 0.39202 11. RY*( 6) N 1 0.00000 1.99583 12. RY*( 7) N 1 0.00000 2.20424 13. RY*( 8) N 1 0.00000 2.03440 14. RY*( 9) N 1 0.00000 2.23779 15. RY*( 10) N 1 0.00000 1.86010 16. RY*( 1) H 2 0.00018 1.37318 17. RY*( 2) H 2 0.00014 1.89302 18. RY*( 3) H 2 0.00004 1.14430 19. RY*( 4) H 2 0.00000 2.65441 20. RY*( 1) H 3 0.00019 1.90846 21. RY*( 2) H 3 0.00012 2.04043 22. RY*( 3) H 3 0.00007 0.44670 23. RY*( 4) H 3 0.00000 2.70001 24. RY*( 1) H 4 0.00031 1.45026 25. RY*( 2) H 4 0.00015 2.03132 26. RY*( 3) H 4 0.00008 0.86128 27. RY*( 4) H 4 0.00000 2.74125 28. RY*( 1) H 5 0.00034 1.34066 29. RY*( 2) H 5 0.00017 1.75369 30. RY*( 3) H 5 0.00003 1.33713 31. RY*( 4) H 5 0.00000 2.63531 32. BD*( 1) N 1 - H 2 0.00050 0.21026 33. BD*( 1) N 1 - H 3 0.00054 0.20372 34. BD*( 1) N 1 - H 4 0.00084 0.19602 35. BD*( 1) N 1 - H 5 0.00075 0.20098 ------------------------------- Total Lewis 9.99554 ( 99.9554%) Valence non-Lewis 0.00263 ( 0.0263%) Rydberg non-Lewis 0.00182 ( 0.0182%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 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 7 0.003358938 0.022988655 -0.008134611 2 1 -0.006820910 -0.025942228 -0.000951379 3 1 0.010629316 0.011391884 0.019355988 4 1 0.024343661 0.009812778 -0.018616766 5 1 -0.031511005 -0.018251089 0.008346768 ------------------------------------------------------------------- Cartesian Forces: Max 0.031511005 RMS 0.017078205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027940968 RMS 0.017070628 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 R4 0.00000 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.01028 D2 0.00000 0.01028 D3 0.00000 0.00000 0.01028 D4 0.00000 0.00000 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.04928 0.07050 0.08179 0.16000 0.16000 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 RFO step: Lambda=-1.46459970D-02 EMin= 4.92787731D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06999630 RMS(Int)= 0.00678106 Iteration 2 RMS(Cart)= 0.00404858 RMS(Int)= 0.00391891 Iteration 3 RMS(Cart)= 0.00002325 RMS(Int)= 0.00391884 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00391884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.02219 0.00000 0.04513 0.04513 1.93486 R2 1.88973 0.02472 0.00000 0.05029 0.05029 1.94001 R3 1.88973 0.02794 0.00000 0.05684 0.05684 1.94657 R4 1.88973 0.02592 0.00000 0.05273 0.05273 1.94246 A1 1.91063 0.00611 0.00000 0.01216 0.00918 1.91981 A2 1.91063 -0.00353 0.00000 -0.00453 0.00349 1.91412 A3 2.12482 -0.02579 0.00000 -0.15803 -0.15743 1.96739 A4 1.91063 -0.00782 0.00000 -0.02192 -0.02731 1.88332 A5 1.87660 0.00721 0.00000 0.02840 0.02248 1.89907 A6 1.71620 0.02526 0.00000 0.16092 0.16165 1.87785 D1 -2.09439 -0.00052 0.00000 0.00130 0.00328 -2.09112 D2 2.22226 -0.00613 0.00000 -0.09057 -0.08778 2.13448 D3 -2.07915 -0.00220 0.00000 -0.04033 -0.03340 -2.11255 D4 1.98178 0.00393 0.00000 0.05024 0.05438 2.03616 Item Value Threshold Converged? Maximum Force 0.027941 0.000450 NO RMS Force 0.017071 0.000300 NO Maximum Displacement 0.139859 0.001800 NO RMS Displacement 0.070378 0.001200 NO Predicted change in Energy=-7.820685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.756189 0.507835 -0.010899 2 1 0 -1.473217 -0.476136 -0.002763 3 1 0 -1.404882 0.981129 0.829640 4 1 0 -1.350396 0.978551 -0.832377 5 1 0 -2.776101 0.627311 -0.056673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023884 0.000000 3 H 1.026611 1.679638 0.000000 4 H 1.030081 1.679124 1.662911 0.000000 5 H 1.027905 1.708218 1.670622 1.660639 0.000000 Stoichiometry H4N(1+) Framework group C1[X(H4N)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.004594 -0.001872 -0.005818 2 1 0 -0.941011 -0.280039 -0.312554 3 1 0 0.048126 1.019911 0.078501 4 1 0 0.191210 -0.406660 0.920937 5 1 0 0.733836 -0.320107 -0.646159 --------------------------------------------------------------------- Rotational constants (GHZ): 181.9240045 177.0043794 175.9707082 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3194246328 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.94D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jz13018\Study files\1styearlab\JZ-NH4-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986593 0.121455 0.026736 0.105681 Ang= 18.79 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=1084319. 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) = -56.9054994540 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0105 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 7 0.001918363 0.012390714 -0.003964841 2 1 -0.002859116 -0.002846516 0.000167383 3 1 0.000319087 -0.001411357 0.001855182 4 1 0.000738063 -0.002592192 0.000649259 5 1 -0.000116397 -0.005540650 0.001293017 ------------------------------------------------------------------- Cartesian Forces: Max 0.012390714 RMS 0.003956771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005675655 RMS 0.002201808 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.12D-03 DEPred=-7.82D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1955D-01 Trust test= 1.04D+00 RLast= 2.73D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.47478 R2 -0.00046 0.47860 R3 0.00348 0.00662 0.49017 R4 0.00208 0.00480 0.01066 0.48526 A1 0.00647 0.00773 0.00983 0.00881 0.16226 A2 -0.00687 -0.00801 -0.00980 -0.00888 -0.00170 A3 0.00814 0.00719 0.00415 0.00499 -0.00602 A4 -0.00543 -0.00678 -0.00920 -0.00809 -0.00292 A5 0.00326 0.00416 0.00582 0.00508 0.00207 A6 -0.00680 -0.00555 -0.00200 -0.00309 0.00661 D1 0.00038 0.00045 0.00056 0.00050 0.00011 D2 -0.00517 -0.00614 -0.00777 -0.00697 -0.00171 D3 -0.00418 -0.00493 -0.00617 -0.00555 -0.00126 D4 0.00099 0.00121 0.00160 0.00142 0.00045 A2 A3 A4 A5 A6 A2 0.16109 A3 0.00699 0.14484 A4 0.00249 0.00417 0.16336 A5 -0.00182 -0.00223 -0.00230 0.16155 A6 -0.00746 0.01402 -0.00488 0.00273 0.14727 D1 -0.00008 -0.00037 -0.00016 0.00011 0.00040 D2 0.00127 0.00488 0.00225 -0.00160 -0.00533 D3 0.00089 0.00406 0.00171 -0.00123 -0.00439 D4 -0.00037 -0.00082 -0.00054 0.00038 0.00094 D1 D2 D3 D4 D1 0.01029 D2 -0.00009 0.01158 D3 -0.00006 0.00095 0.01097 D4 0.00002 -0.00035 -0.00026 0.01037 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05437 0.06311 0.08634 0.15039 0.16050 Eigenvalues --- 0.47318 0.47688 0.47688 0.50231 RFO step: Lambda=-3.97479390D-04 EMin= 5.43709672D-02 Quartic linear search produced a step of 0.15218. Iteration 1 RMS(Cart)= 0.01699510 RMS(Int)= 0.00104933 Iteration 2 RMS(Cart)= 0.00040246 RMS(Int)= 0.00094502 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00094502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93486 0.00195 0.00687 -0.00139 0.00548 1.94034 R2 1.94001 0.00098 0.00765 -0.00443 0.00323 1.94324 R3 1.94657 -0.00141 0.00865 -0.01109 -0.00244 1.94413 R4 1.94246 -0.00059 0.00802 -0.00854 -0.00051 1.94194 A1 1.91981 0.00056 0.00140 -0.00622 -0.00559 1.91423 A2 1.91412 0.00023 0.00053 -0.00088 0.00134 1.91546 A3 1.96739 -0.00568 -0.02396 -0.03046 -0.05451 1.91288 A4 1.88332 -0.00003 -0.00416 0.02517 0.01961 1.90293 A5 1.89907 0.00156 0.00342 0.00619 0.00797 1.90705 A6 1.87785 0.00362 0.02460 0.00898 0.03336 1.91122 D1 -2.09112 -0.00080 0.00050 -0.00700 -0.00589 -2.09701 D2 2.13448 -0.00197 -0.01336 -0.02385 -0.03651 2.09797 D3 -2.11255 0.00078 -0.00508 0.01395 0.01049 -2.10206 D4 2.03616 0.00275 0.00827 0.03780 0.04700 2.08315 Item Value Threshold Converged? Maximum Force 0.005676 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.038054 0.001800 NO RMS Displacement 0.017098 0.001200 NO Predicted change in Energy=-3.289831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.752262 0.521263 -0.015182 2 1 0 -1.490158 -0.471433 -0.003234 3 1 0 -1.402595 0.981964 0.835068 4 1 0 -1.340097 0.979723 -0.838797 5 1 0 -2.775673 0.607174 -0.050928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.026785 0.000000 3 H 1.028317 1.680113 0.000000 4 H 1.028789 1.681231 1.675033 0.000000 5 H 1.027633 1.678755 1.676544 1.679408 0.000000 Stoichiometry H4N(1+) Framework group C1[X(H4N)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001059 0.000378 0.000265 2 1 0 -0.877732 0.525923 -0.097377 3 1 0 0.441616 -0.108924 -0.921434 4 1 0 0.641344 0.508499 0.622791 5 1 0 -0.197816 -0.928146 0.394166 --------------------------------------------------------------------- Rotational constants (GHZ): 178.4380017 177.9684327 177.5443759 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3066553351 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.94D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jz13018\Study files\1styearlab\JZ-NH4-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.642817 0.611047 -0.163299 0.432136 Ang= 100.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=1084319. 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) = -56.9058543823 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0106 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 7 0.000368805 0.002540363 0.000097542 2 1 0.000234882 -0.000240835 -0.000067416 3 1 -0.000195911 -0.000924386 -0.000262306 4 1 -0.000638109 -0.001126506 0.000488111 5 1 0.000230333 -0.000248635 -0.000255930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540363 RMS 0.000807184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001148417 RMS 0.000443654 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.55D-04 DEPred=-3.29D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 8.4853D-01 2.7330D-01 Trust test= 1.08D+00 RLast= 9.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.47305 R2 0.00140 0.48335 R3 0.00731 0.01071 0.49160 R4 0.00264 0.00616 0.01178 0.48564 A1 0.01022 0.01184 0.01140 0.00997 0.16392 A2 -0.00371 -0.00529 -0.00939 -0.00812 -0.00120 A3 0.01590 0.00478 -0.00591 0.00417 -0.01574 A4 -0.01685 -0.01638 -0.01041 -0.01076 -0.00446 A5 0.00232 0.00545 0.00826 0.00547 0.00446 A6 -0.00889 -0.00111 0.00533 -0.00175 0.01381 D1 -0.00269 -0.00301 -0.00084 -0.00048 -0.00136 D2 -0.00832 -0.01107 -0.01086 -0.00838 -0.00487 D3 -0.00170 -0.00270 -0.00572 -0.00493 -0.00075 D4 0.00663 0.00836 0.00514 0.00345 0.00412 A2 A3 A4 A5 A6 A2 0.16084 A3 -0.00185 0.11508 A4 0.00360 0.03632 0.15864 A5 0.00016 0.00228 -0.00945 0.16105 A6 -0.00164 0.02542 -0.02587 0.00166 0.14542 D1 -0.00057 0.00749 0.00142 -0.00184 -0.00552 D2 -0.00047 0.01176 0.00828 -0.00367 -0.01186 D3 0.00078 -0.00280 0.00227 0.00033 0.00021 D4 0.00125 -0.01456 -0.00601 0.00400 0.01208 D1 D2 D3 D4 D1 0.01159 D2 0.00261 0.01603 D3 -0.00055 -0.00053 0.01095 D4 -0.00315 -0.00628 0.00120 0.01776 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05126 0.05958 0.08706 0.15890 0.16076 Eigenvalues --- 0.47035 0.47688 0.47836 0.50929 RFO step: Lambda=-1.39994743D-05 EMin= 5.12551788D-02 Quartic linear search produced a step of 0.05873. Iteration 1 RMS(Cart)= 0.00208476 RMS(Int)= 0.00002763 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00002659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94034 0.00029 0.00032 0.00050 0.00083 1.94117 R2 1.94324 -0.00070 0.00019 -0.00154 -0.00135 1.94189 R3 1.94413 -0.00115 -0.00014 -0.00221 -0.00236 1.94177 R4 1.94194 -0.00024 -0.00003 -0.00033 -0.00036 1.94158 A1 1.91423 -0.00022 -0.00033 -0.00261 -0.00295 1.91127 A2 1.91546 -0.00018 0.00008 -0.00377 -0.00367 1.91180 A3 1.91288 0.00001 -0.00320 0.00082 -0.00240 1.91048 A4 1.90293 0.00043 0.00115 0.00505 0.00615 1.90908 A5 1.90705 0.00021 0.00047 0.00252 0.00293 1.90998 A6 1.91122 -0.00024 0.00196 -0.00195 -0.00002 1.91119 D1 -2.09701 0.00012 -0.00035 0.00239 0.00207 -2.09494 D2 2.09797 -0.00014 -0.00214 -0.00115 -0.00329 2.09468 D3 -2.10206 0.00037 0.00062 0.00535 0.00600 -2.09607 D4 2.08315 0.00051 0.00276 0.00650 0.00928 2.09244 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.003940 0.001800 NO RMS Displacement 0.002084 0.001200 NO Predicted change in Energy=-8.182784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.752135 0.523348 -0.014830 2 1 0 -1.489914 -0.469775 -0.003364 3 1 0 -1.402295 0.980484 0.836410 4 1 0 -1.340925 0.977839 -0.839564 5 1 0 -2.775516 0.606793 -0.051725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027222 0.000000 3 H 1.027605 1.678139 0.000000 4 H 1.027542 1.678397 1.677100 0.000000 5 H 1.027440 1.677531 1.677548 1.678219 0.000000 Stoichiometry H4N(1+) Framework group C1[X(H4N)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000133 0.000137 0.000068 2 1 0 -0.717195 0.704607 -0.211423 3 1 0 0.447601 -0.306475 -0.872569 4 1 0 0.708891 0.407553 0.622274 5 1 0 -0.438369 -0.806647 0.461242 --------------------------------------------------------------------- Rotational constants (GHZ): 178.2493884 178.1079692 178.0364758 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3134436991 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.94D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jz13018\Study files\1styearlab\JZ-NH4-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990912 0.049799 0.032590 0.120625 Ang= 15.46 deg. Keep R1 ints in memory in canonical form, NReq=1084319. 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) = -56.9058640217 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0105 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 7 0.000013595 0.000446221 0.000161501 2 1 0.000094686 -0.000040183 -0.000026607 3 1 -0.000069301 -0.000208778 -0.000104225 4 1 -0.000130348 -0.000206048 0.000040584 5 1 0.000091369 0.000008788 -0.000071254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446221 RMS 0.000157166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202806 RMS 0.000097310 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.64D-06 DEPred=-8.18D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 8.4853D-01 4.4477D-02 Trust test= 1.18D+00 RLast= 1.48D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.47196 R2 0.00436 0.47094 R3 0.00996 -0.00428 0.47902 R4 0.00466 0.00025 0.00457 0.48418 A1 0.01271 -0.00210 -0.01040 0.00157 0.15431 A2 0.00171 -0.02176 -0.03664 -0.01662 -0.01133 A3 0.01341 -0.00215 -0.01502 -0.00301 -0.02017 A4 -0.01747 0.01207 0.03318 0.00975 0.01430 A5 -0.00298 0.01471 0.02224 0.00841 0.01214 A6 -0.00883 -0.00159 0.00572 -0.00152 0.01159 D1 0.00294 -0.00427 -0.00469 0.00295 -0.00271 D2 -0.00592 -0.00566 -0.00022 -0.00231 -0.00436 D3 -0.00116 -0.00949 -0.02091 -0.01003 -0.00081 D4 0.00476 -0.00382 -0.02069 -0.00772 0.00355 A2 A3 A4 A5 A6 A2 0.14892 A3 -0.00584 0.11490 A4 0.02139 0.04442 0.12087 A5 0.01094 0.00497 -0.02223 0.15224 A6 -0.00381 0.02319 -0.01986 0.00174 0.14576 D1 -0.00377 0.00544 0.00352 0.00146 -0.00410 D2 -0.00297 0.01264 0.00575 -0.00246 -0.00924 D3 0.00335 -0.00411 0.00330 0.00053 -0.00222 D4 0.00632 -0.01675 -0.00245 0.00299 0.00701 D1 D2 D3 D4 D1 0.01181 D2 0.00091 0.01639 D3 0.00125 -0.00329 0.01674 D4 0.00034 -0.00939 0.00974 0.02942 ITU= 1 1 1 0 Eigenvalues --- 0.04761 0.05713 0.08664 0.15530 0.16022 Eigenvalues --- 0.46180 0.47445 0.47896 0.49182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.01728115D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23380 -0.23380 Iteration 1 RMS(Cart)= 0.00057754 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94117 0.00006 0.00019 0.00000 0.00019 1.94136 R2 1.94189 -0.00020 -0.00031 -0.00019 -0.00050 1.94139 R3 1.94177 -0.00018 -0.00055 0.00011 -0.00044 1.94133 R4 1.94158 -0.00009 -0.00009 -0.00011 -0.00020 1.94138 A1 1.91127 -0.00005 -0.00069 0.00001 -0.00068 1.91060 A2 1.91180 -0.00005 -0.00086 -0.00026 -0.00111 1.91068 A3 1.91048 0.00007 -0.00056 0.00070 0.00014 1.91061 A4 1.90908 0.00011 0.00144 0.00009 0.00153 1.91061 A5 1.90998 0.00002 0.00069 -0.00004 0.00065 1.91062 A6 1.91119 -0.00010 -0.00001 -0.00051 -0.00052 1.91067 D1 -2.09494 0.00003 0.00048 0.00009 0.00057 -2.09437 D2 2.09468 -0.00001 -0.00077 0.00042 -0.00035 2.09433 D3 -2.09607 0.00008 0.00140 0.00020 0.00160 -2.09446 D4 2.09244 0.00009 0.00217 -0.00022 0.00195 2.09439 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-4.351113D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0272 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0276 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0275 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.0274 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.5079 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 109.5378 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 109.4622 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 109.3824 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.4336 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5033 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -120.0312 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0164 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0958 -DE/DX = 0.0001 ! ! D4 D(3,1,5,4) 119.8878 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.752135 0.523348 -0.014830 2 1 0 -1.489914 -0.469775 -0.003364 3 1 0 -1.402295 0.980484 0.836410 4 1 0 -1.340925 0.977839 -0.839564 5 1 0 -2.775516 0.606793 -0.051725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027222 0.000000 3 H 1.027605 1.678139 0.000000 4 H 1.027542 1.678397 1.677100 0.000000 5 H 1.027440 1.677531 1.677548 1.678219 0.000000 Stoichiometry H4N(1+) Framework group C1[X(H4N)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000133 0.000137 0.000068 2 1 0 -0.717195 0.704607 -0.211423 3 1 0 0.447601 -0.306475 -0.872569 4 1 0 0.708891 0.407553 0.622274 5 1 0 -0.438369 -0.806647 0.461242 --------------------------------------------------------------------- Rotational constants (GHZ): 178.2493884 178.1079692 178.0364758 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.71523 -1.24818 -0.82501 -0.82478 -0.82457 Alpha virt. eigenvalues -- -0.20998 -0.12851 -0.12838 -0.12826 0.33233 Alpha virt. eigenvalues -- 0.33248 0.33280 0.54057 0.54066 0.54075 Alpha virt. eigenvalues -- 0.57740 0.98664 0.98700 0.99719 1.73197 Alpha virt. eigenvalues -- 1.73220 1.73238 1.85199 1.85216 1.85223 Alpha virt. eigenvalues -- 2.37860 2.37934 2.38017 2.69451 2.69534 Alpha virt. eigenvalues -- 2.81617 3.03338 3.03380 3.03393 3.76511 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.71523 -1.24818 -0.82501 -0.82478 -0.82457 1 1 N 1S 0.99259 -0.20854 0.00004 -0.00004 -0.00004 2 2S 0.03483 0.44230 -0.00011 0.00009 0.00010 3 2PX 0.00000 0.00003 0.51019 0.11235 -0.01050 4 2PY 0.00000 -0.00007 -0.10873 0.50249 0.09374 5 2PZ 0.00000 -0.00005 0.03026 -0.08935 0.51404 6 3S 0.00470 0.44128 -0.00006 0.00009 0.00010 7 3PX 0.00000 0.00004 0.27119 0.05974 -0.00558 8 3PY 0.00000 -0.00005 -0.05778 0.26714 0.04985 9 3PZ 0.00000 -0.00003 0.01609 -0.04750 0.27335 10 4XX -0.00847 -0.00916 -0.00138 0.00599 0.00340 11 4YY -0.00847 -0.00918 -0.00813 -0.00516 0.00376 12 4ZZ -0.00847 -0.00919 0.00952 -0.00084 -0.00716 13 4XY 0.00000 0.00000 0.01038 -0.01060 0.01021 14 4XZ 0.00000 0.00000 0.00053 0.01069 0.01273 15 4YZ 0.00000 0.00000 0.01089 0.00803 -0.00406 16 2 H 1S 0.00032 0.12409 -0.24058 0.15678 -0.01880 17 2S -0.00050 -0.00166 -0.09086 0.05928 -0.00711 18 3PX 0.00003 0.01332 -0.00420 0.01240 -0.00142 19 3PY -0.00003 -0.01309 0.01266 0.00114 0.00321 20 3PZ 0.00001 0.00393 -0.00385 0.00099 0.01083 21 3 H 1S 0.00032 0.12403 0.12600 -0.01378 -0.25834 22 2S -0.00050 -0.00165 0.04763 -0.00521 -0.09785 23 3PX -0.00002 -0.00831 0.00609 0.00299 0.01001 24 3PY 0.00001 0.00569 0.00106 0.01055 -0.00497 25 3PZ 0.00003 0.01621 0.01040 -0.00301 -0.00879 26 4 H 1S 0.00032 0.12401 0.18006 0.12264 0.18800 27 2S -0.00050 -0.00165 0.06804 0.04640 0.07119 28 3PX -0.00003 -0.01316 -0.00022 -0.00526 -0.01203 29 3PY -0.00002 -0.00757 -0.00886 0.00649 -0.00475 30 3PZ -0.00002 -0.01156 -0.00928 -0.00870 0.00082 31 5 H 1S 0.00032 0.12406 -0.06536 -0.26571 0.08908 32 2S -0.00050 -0.00165 -0.02471 -0.10051 0.03373 33 3PX 0.00002 0.00814 0.00855 -0.00787 0.00323 34 3PY 0.00003 0.01498 -0.00704 -0.00806 0.00840 35 3PZ -0.00002 -0.00857 0.00333 0.00892 0.00754 6 7 8 9 10 V V V V V Eigenvalues -- -0.20998 -0.12851 -0.12838 -0.12826 0.33233 1 1 N 1S -0.14011 -0.00003 0.00000 0.00010 -0.00002 2 2S 0.27461 0.00007 0.00001 -0.00019 -0.00002 3 2PX 0.00035 -0.01050 0.20153 0.37920 -0.01908 4 2PY -0.00022 0.10897 0.36805 -0.19253 0.01282 5 2PZ -0.00006 0.41523 -0.09148 0.06006 -0.44054 6 3S 1.74843 0.00019 -0.00016 -0.00143 -0.00003 7 3PX 0.00059 -0.02209 0.42541 0.80098 0.05022 8 3PY -0.00039 0.22995 0.77716 -0.40678 -0.03396 9 3PZ -0.00012 0.87630 -0.19316 0.12696 1.15475 10 4XX -0.03136 -0.00806 -0.01078 0.00587 -0.01820 11 4YY -0.03134 -0.00740 0.01536 0.01322 -0.03383 12 4ZZ -0.03132 0.01544 -0.00458 -0.01900 0.05190 13 4XY 0.00000 -0.01922 0.01691 -0.02765 -0.11692 14 4XZ -0.00001 -0.02815 -0.02005 0.00379 -0.09345 15 4YZ 0.00000 0.00766 -0.02276 -0.01710 0.03855 16 2 H 1S -0.07781 0.00167 -0.06496 0.20261 0.19073 17 2S -0.69329 0.01226 -0.47470 1.48566 -0.02181 18 3PX 0.00926 -0.00043 0.01122 -0.00820 -0.00267 19 3PY -0.00908 0.00307 0.00407 0.01286 0.00335 20 3PZ 0.00273 0.01105 -0.00071 -0.00380 0.04889 21 3 H 1S -0.07783 0.19352 -0.02759 -0.08472 0.61320 22 2S -0.69391 1.41428 -0.20196 -0.62158 -0.07252 23 3PX -0.00578 0.01059 0.00380 0.00531 0.01190 24 3PY 0.00396 -0.00455 0.01086 -0.00187 -0.00817 25 3PZ 0.01126 -0.01014 0.00058 0.01092 0.03126 26 4 H 1S -0.07794 -0.14291 -0.11374 -0.10948 -0.46598 27 2S -0.69402 -1.04381 -0.83286 -0.80308 0.05511 28 3PX -0.00916 -0.01299 -0.00479 0.00032 -0.00952 29 3PY -0.00526 -0.00441 0.00399 -0.01076 -0.00828 30 3PZ -0.00802 -0.00010 -0.01135 -0.00697 0.03993 31 5 H 1S -0.07782 -0.05244 0.20621 -0.00818 -0.33863 32 2S -0.69363 -0.38279 1.50983 -0.05929 0.03992 33 3PX 0.00566 0.00261 -0.00600 0.01054 0.00750 34 3PY 0.01041 0.00821 -0.01112 -0.00431 0.00826 35 3PZ -0.00594 0.00804 0.00953 0.00114 0.04472 11 12 13 14 15 V V V V V Eigenvalues -- 0.33248 0.33280 0.54057 0.54066 0.54075 1 1 N 1S -0.00005 0.00005 -0.00002 0.00005 0.00012 2 2S -0.00008 0.00011 0.00069 -0.00077 -0.00239 3 2PX 0.00729 -0.44048 0.01762 -0.57163 -0.59472 4 2PY -0.44082 -0.00786 -0.25383 -0.56976 0.54006 5 2PZ -0.01316 0.01881 -0.78489 0.17143 -0.18798 6 3S 0.00020 -0.00049 -0.00154 0.00138 0.00471 7 3PX -0.01951 1.15835 -0.03334 1.08203 1.12587 8 3PY 1.15719 0.02032 0.48030 1.07825 -1.02217 9 3PZ 0.03418 -0.04928 1.48503 -0.32438 0.35576 10 4XX -0.06019 0.00115 0.05060 0.04883 -0.04805 11 4YY 0.02048 0.08368 0.04009 -0.10857 -0.04815 12 4ZZ 0.03943 -0.08460 -0.09055 0.05958 0.09570 13 4XY 0.09198 -0.06217 0.10228 -0.05512 0.18509 14 4XZ -0.11381 -0.02090 0.16921 0.09882 -0.04676 15 4YZ -0.03922 -0.11391 -0.03995 0.15600 0.05819 16 2 H 1S -0.51667 0.50547 0.01610 0.01842 -0.54084 17 2S 0.05949 -0.05665 -0.05424 -0.06067 1.80947 18 3PX 0.01243 0.03750 -0.00315 -0.02629 0.10558 19 3PY 0.03737 0.01372 -0.00597 -0.01773 -0.10544 20 3PZ 0.00544 -0.00598 -0.03127 0.00534 0.03066 21 3 H 1S 0.24652 -0.34770 -0.49365 0.14816 0.17237 22 2S -0.02835 0.03913 1.64854 -0.49379 -0.57303 23 3PX 0.00301 0.04494 -0.07232 -0.00014 0.00253 24 3PY 0.04773 0.00465 0.04021 -0.03691 0.00335 25 3PZ -0.00617 0.00869 0.11207 -0.03607 -0.05681 26 4 H 1S -0.30178 -0.50018 0.37084 0.34005 0.20489 27 2S 0.03568 0.05613 -1.23930 -1.13471 -0.68166 28 3PX -0.00849 0.03786 0.08754 0.05764 0.02501 29 3PY 0.04609 -0.00642 0.04014 0.02387 0.04828 30 3PZ -0.00526 -0.01327 0.04605 0.07647 0.03483 31 5 H 1S 0.57046 0.34358 0.10551 -0.50473 0.16882 32 2S -0.06556 -0.03930 -0.35301 1.68706 -0.56145 33 3PX -0.00973 0.04512 -0.01459 0.05116 -0.04729 34 3PY 0.03400 -0.00904 -0.03789 0.11278 -0.02405 35 3PZ 0.01088 0.00357 -0.01407 -0.07039 0.01841 16 17 18 19 20 V V V V V Eigenvalues -- 0.57740 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-0.00021 -0.00010 0.00024 35 3PZ -0.00543 -0.00122 0.00039 0.00002 -0.00039 26 27 28 29 30 26 4 H 1S 0.19637 27 2S 0.06224 0.02370 28 3PX -0.00916 -0.00219 0.00069 29 3PY -0.00526 -0.00125 0.00025 0.00040 30 3PZ -0.00804 -0.00192 0.00038 0.00022 0.00059 31 5 H 1S -0.02445 -0.02128 -0.00259 -0.00501 0.00312 32 2S -0.02128 -0.00788 0.00030 -0.00116 0.00230 33 3PX 0.00438 0.00087 -0.00021 -0.00041 -0.00020 34 3PY 0.00236 -0.00056 -0.00051 -0.00029 -0.00006 35 3PZ 0.00410 0.00238 -0.00005 0.00011 -0.00001 31 32 33 34 35 31 5 H 1S 0.19640 32 2S 0.06224 0.02371 33 3PX 0.00566 0.00135 0.00042 34 3PY 0.01042 0.00249 0.00030 0.00082 35 3PZ -0.00596 -0.00142 -0.00017 -0.00032 0.00044 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05746 2 2S -0.02563 0.39369 3 2PX 0.00000 0.00000 0.54606 4 2PY 0.00000 0.00000 0.00000 0.54621 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54627 6 3S -0.03003 0.30298 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15073 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15079 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15085 10 4XX -0.00065 -0.00553 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.00554 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00555 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 -0.00167 0.02769 0.04666 0.04507 0.00406 17 2S -0.00002 -0.00062 0.01078 0.01042 0.00094 18 3PX -0.00019 0.00258 0.00016 0.00327 0.00030 19 3PY -0.00018 0.00249 0.00327 0.00010 0.00028 20 3PZ -0.00002 0.00022 0.00030 0.00028 0.00129 21 3 H 1S -0.00167 0.02761 0.01815 0.00852 0.06905 22 2S -0.00002 -0.00064 0.00420 0.00197 0.01601 23 3PX -0.00007 0.00100 0.00029 0.00024 0.00195 24 3PY -0.00003 0.00047 0.00024 0.00091 0.00092 25 3PZ -0.00028 0.00382 0.00195 0.00092 0.00184 26 4 H 1S -0.00167 0.02764 0.04554 0.01506 0.03513 27 2S -0.00002 -0.00062 0.01053 0.00349 0.00814 28 3PX -0.00018 0.00252 0.00012 0.00107 0.00249 29 3PY -0.00006 0.00083 0.00107 0.00046 0.00082 30 3PZ -0.00014 0.00194 0.00249 0.00082 -0.00009 31 5 H 1S -0.00167 0.02764 0.01742 0.05903 0.01930 32 2S -0.00002 -0.00063 0.00403 0.01366 0.00447 33 3PX -0.00007 0.00096 0.00033 0.00160 0.00052 34 3PY -0.00024 0.00327 0.00160 0.00090 0.00177 35 3PZ -0.00008 0.00107 0.00052 0.00177 0.00024 6 7 8 9 10 6 3S 0.38949 7 3PX 0.00000 0.15428 8 3PY 0.00000 0.00000 0.15438 9 3PZ 0.00000 0.00000 0.00000 0.15447 10 4XX -0.00547 0.00000 0.00000 0.00000 0.00041 11 4YY -0.00548 0.00000 0.00000 0.00000 0.00010 12 4ZZ -0.00549 0.00000 0.00000 0.00000 0.00008 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 0.04395 0.04300 0.04154 0.00374 0.00004 17 2S -0.00101 0.01586 0.01533 0.00138 0.00039 18 3PX 0.00175 -0.00006 0.00106 0.00010 -0.00001 19 3PY 0.00169 0.00106 -0.00005 0.00009 -0.00008 20 3PZ 0.00015 0.00010 0.00009 0.00128 0.00000 21 3 H 1S 0.04386 0.01674 0.00786 0.06372 -0.00095 22 2S -0.00104 0.00618 0.00290 0.02357 -0.00032 23 3PX 0.00068 0.00063 0.00008 0.00064 0.00001 24 3PY 0.00032 0.00008 0.00105 0.00030 0.00000 25 3PZ 0.00258 0.00064 0.00030 -0.00003 -0.00010 26 4 H 1S 0.04390 0.04200 0.01389 0.03241 -0.00001 27 2S -0.00101 0.01550 0.00514 0.01199 0.00037 28 3PX 0.00170 -0.00005 0.00035 0.00081 -0.00001 29 3PY 0.00056 0.00035 0.00075 0.00027 -0.00004 30 3PZ 0.00131 0.00081 0.00027 0.00012 -0.00004 31 5 H 1S 0.04390 0.01606 0.05444 0.01780 -0.00096 32 2S -0.00103 0.00593 0.02011 0.00658 -0.00034 33 3PX 0.00065 0.00066 0.00052 0.00017 0.00001 34 3PY 0.00221 0.00052 -0.00011 0.00058 -0.00006 35 3PZ 0.00072 0.00017 0.00058 0.00059 -0.00004 11 12 13 14 15 11 4YY 0.00053 12 4ZZ 0.00004 0.00060 13 4XY 0.00000 0.00000 0.00065 14 4XZ 0.00000 0.00000 0.00000 0.00055 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 16 2 H 1S -0.00004 -0.00107 0.00263 0.00024 0.00023 17 2S 0.00035 -0.00064 0.00021 0.00002 0.00002 18 3PX -0.00010 -0.00004 0.00006 0.00001 -0.00001 19 3PY 0.00000 -0.00005 0.00005 -0.00001 0.00001 20 3PZ 0.00001 0.00001 -0.00001 -0.00006 -0.00003 21 3 H 1S -0.00106 0.00154 0.00019 0.00158 0.00074 22 2S -0.00054 0.00101 0.00002 0.00012 0.00006 23 3PX -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 24 3PY 0.00002 -0.00001 -0.00003 -0.00001 -0.00005 25 3PZ -0.00009 0.00001 -0.00001 0.00006 0.00004 26 4 H 1S -0.00100 -0.00048 0.00086 0.00201 0.00066 27 2S -0.00039 0.00010 0.00007 0.00016 0.00005 28 3PX -0.00004 -0.00011 0.00001 0.00006 0.00000 29 3PY 0.00001 0.00000 -0.00004 0.00000 0.00000 30 3PZ -0.00007 0.00000 0.00000 0.00001 0.00001 31 5 H 1S 0.00080 -0.00093 0.00129 0.00042 0.00143 32 2S 0.00073 -0.00029 0.00010 0.00003 0.00011 33 3PX -0.00004 0.00000 -0.00004 0.00000 -0.00001 34 3PY 0.00000 -0.00011 0.00003 -0.00001 0.00006 35 3PZ -0.00002 0.00000 -0.00001 -0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.19642 17 2S 0.04092 0.02365 18 3PX 0.00000 0.00000 0.00070 19 3PY 0.00000 0.00000 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 21 3 H 1S -0.00068 -0.00374 0.00006 0.00003 0.00007 22 2S -0.00374 -0.00350 -0.00002 -0.00004 0.00011 23 3PX 0.00010 0.00007 0.00000 0.00001 0.00000 24 3PY 0.00009 0.00008 0.00001 0.00000 0.00000 25 3PZ -0.00002 -0.00010 0.00000 0.00000 0.00000 26 4 H 1S -0.00068 -0.00374 0.00012 -0.00002 0.00006 27 2S -0.00374 -0.00350 0.00003 -0.00005 0.00006 28 3PX 0.00012 0.00004 0.00001 0.00000 0.00001 29 3PY 0.00003 0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00002 -0.00004 0.00001 0.00000 0.00000 31 5 H 1S -0.00068 -0.00375 -0.00002 0.00015 0.00004 32 2S -0.00375 -0.00351 -0.00005 0.00006 0.00003 33 3PX 0.00003 0.00005 0.00000 0.00000 0.00000 34 3PY 0.00013 0.00002 0.00000 0.00002 0.00001 35 3PZ 0.00002 -0.00002 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.19638 22 2S 0.04101 0.02375 23 3PX 0.00000 0.00000 0.00043 24 3PY 0.00000 0.00000 0.00000 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 26 4 H 1S -0.00068 -0.00376 0.00002 0.00003 0.00011 27 2S -0.00376 -0.00353 0.00005 0.00002 -0.00002 28 3PX -0.00002 -0.00004 0.00000 0.00000 0.00000 29 3PY 0.00003 0.00000 0.00000 0.00000 0.00001 30 3PZ 0.00016 0.00009 0.00000 0.00001 0.00002 31 5 H 1S -0.00068 -0.00375 0.00005 0.00005 0.00007 32 2S -0.00375 -0.00351 0.00001 0.00009 -0.00005 33 3PX 0.00005 0.00001 0.00000 0.00000 0.00001 34 3PY -0.00002 -0.00008 0.00000 0.00000 0.00000 35 3PZ 0.00014 0.00011 0.00001 0.00000 0.00001 26 27 28 29 30 26 4 H 1S 0.19637 27 2S 0.04097 0.02370 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00040 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 31 5 H 1S -0.00068 -0.00374 0.00006 0.00012 -0.00001 32 2S -0.00374 -0.00350 -0.00002 0.00009 -0.00002 33 3PX 0.00010 0.00007 0.00000 0.00001 0.00000 34 3PY 0.00006 -0.00005 0.00001 0.00001 0.00000 35 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19640 32 2S 0.04097 0.02371 33 3PX 0.00000 0.00000 0.00042 34 3PY 0.00000 0.00000 0.00000 0.00082 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 Gross orbital populations: 1 1 1 N 1S 1.99152 2 2S 0.78368 3 2PX 0.86645 4 2PY 0.86656 5 2PZ 0.86656 6 3S 0.83184 7 3PX 0.47117 8 3PY 0.47127 9 3PZ 0.47140 10 4XX -0.01319 11 4YY -0.01250 12 4ZZ -0.01207 13 4XY 0.00602 14 4XZ 0.00513 15 4YZ 0.00370 16 2 H 1S 0.48063 17 2S 0.09638 18 3PX 0.00974 19 3PY 0.00954 20 3PZ 0.00430 21 3 H 1S 0.48048 22 2S 0.09660 23 3PX 0.00610 24 3PY 0.00487 25 3PZ 0.01260 26 4 H 1S 0.48049 27 2S 0.09653 28 3PX 0.00960 29 3PY 0.00570 30 3PZ 0.00827 31 5 H 1S 0.48055 32 2S 0.09651 33 3PX 0.00601 34 3PY 0.01132 35 3PZ 0.00625 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.275170 0.330648 0.330546 0.330572 0.330589 2 H 0.330648 0.303596 -0.011211 -0.011203 -0.011239 3 H 0.330546 -0.011211 0.303824 -0.011264 -0.011238 4 H 0.330572 -0.011203 -0.011264 0.303704 -0.011211 5 H 0.330589 -0.011239 -0.011238 -0.011211 0.303730 Mulliken charges: 1 1 N -0.597524 2 H 0.399410 3 H 0.399343 4 H 0.399403 5 H 0.399369 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.7644 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= -0.0016 Z= -0.0008 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3373 YY= -4.3430 ZZ= -4.3464 XY= -0.0002 XZ= 0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0049 YY= -0.0008 ZZ= -0.0042 XY= -0.0002 XZ= 0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0153 YYY= -0.2991 ZZZ= -0.7336 XYY= -1.0551 XXY= 0.7688 XXZ= 0.2580 XZZ= 1.0737 YZZ= -0.4727 YYZ= 0.4743 XYZ= 1.2478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.1962 YYYY= -6.9030 ZZZZ= -6.7206 XXXY= -0.1926 XXXZ= 0.4730 YYYX= 0.0367 YYYZ= -0.6444 ZZZX= -0.4211 ZZZY= 0.5587 XXYY= -1.6615 XXZZ= -1.8470 YYZZ= -2.1431 XXYZ= 0.0851 YYXZ= -0.0509 ZZXY= 0.1553 N-N= 1.631344369914D+01 E-N=-1.611556174212D+02 KE= 5.631285129684D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.715232 21.954810 2 O -1.248176 1.901336 3 O -0.825006 1.433342 4 O -0.824779 1.433480 5 O -0.824568 1.433457 6 V -0.209985 1.114430 7 V -0.128513 1.127570 8 V -0.128377 1.127289 9 V -0.128257 1.127027 10 V 0.332334 1.699969 11 V 0.332479 1.700099 12 V 0.332800 1.700358 13 V 0.540569 2.683982 14 V 0.540656 2.684434 15 V 0.540753 2.684675 16 V 0.577401 2.650062 17 V 0.986638 2.366738 18 V 0.986999 2.367485 19 V 0.997195 2.177744 20 V 1.731973 2.886841 21 V 1.732196 2.887077 22 V 1.732382 2.887236 23 V 1.851986 3.377854 24 V 1.852155 3.377936 25 V 1.852229 3.378297 26 V 2.378602 3.605032 27 V 2.379345 3.606033 28 V 2.380171 3.607187 29 V 2.694507 4.060645 30 V 2.695337 4.061740 31 V 2.816169 5.723006 32 V 3.033380 5.270323 33 V 3.033796 5.269779 34 V 3.033931 5.269806 35 V 3.765109 8.943646 Total kinetic energy from orbitals= 5.631285129684D+01 ******************************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: Optimisation od ammonium molecule Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99978 -14.57454 2 N 1 S Val( 2S) 1.46290 -0.98014 3 N 1 S Ryd( 3S) 0.00000 1.03370 4 N 1 S Ryd( 4S) 0.00000 3.50323 5 N 1 px Val( 2p) 1.51129 -0.58375 6 N 1 px Ryd( 3p) 0.00000 0.41638 7 N 1 py Val( 2p) 1.51135 -0.58373 8 N 1 py Ryd( 3p) 0.00000 0.41615 9 N 1 pz Val( 2p) 1.51140 -0.58376 10 N 1 pz Ryd( 3p) 0.00000 0.41606 11 N 1 dxy Ryd( 3d) 0.00058 2.23412 12 N 1 dxz Ryd( 3d) 0.00049 2.15399 13 N 1 dyz Ryd( 3d) 0.00035 2.02667 14 N 1 dx2y2 Ryd( 3d) 0.00010 1.79089 15 N 1 dz2 Ryd( 3d) 0.00025 1.93248 16 H 2 S Val( 1S) 0.49944 -0.13253 17 H 2 S Ryd( 2S) 0.00007 0.28542 18 H 2 px Ryd( 2p) 0.00037 2.34932 19 H 2 py Ryd( 2p) 0.00036 2.33734 20 H 2 pz Ryd( 2p) 0.00016 2.03138 21 H 3 S Val( 1S) 0.49942 -0.13302 22 H 3 S Ryd( 2S) 0.00007 0.28579 23 H 3 px Ryd( 2p) 0.00023 2.13647 24 H 3 py Ryd( 2p) 0.00018 2.06447 25 H 3 pz Ryd( 2p) 0.00048 2.51589 26 H 4 S Val( 1S) 0.49938 -0.13290 27 H 4 S Ryd( 2S) 0.00007 0.28568 28 H 4 px Ryd( 2p) 0.00037 2.34079 29 H 4 py Ryd( 2p) 0.00021 2.11339 30 H 4 pz Ryd( 2p) 0.00031 2.26281 31 H 5 S Val( 1S) 0.49943 -0.13281 32 H 5 S Ryd( 2S) 0.00007 0.28563 33 H 5 px Ryd( 2p) 0.00022 2.13116 34 H 5 py Ryd( 2p) 0.00043 2.44133 35 H 5 pz Ryd( 2p) 0.00023 2.14486 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.99850 1.99978 5.99694 0.00178 7.99850 H 2 0.49960 0.00000 0.49944 0.00096 0.50040 H 3 0.49962 0.00000 0.49942 0.00096 0.50038 H 4 0.49966 0.00000 0.49938 0.00096 0.50034 H 5 0.49961 0.00000 0.49943 0.00096 0.50039 ======================================================================= * Total * 1.00000 1.99978 7.99461 0.00562 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9889% of 2) Valence 7.99461 ( 99.9326% of 8) Natural Minimal Basis 9.99438 ( 99.9438% of 10) Natural Rydberg Basis 0.00562 ( 0.0562% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.46)2p( 4.53) H 2 1S( 0.50) H 3 1S( 0.50) H 4 1S( 0.50) H 5 1S( 0.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99743 0.00257 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.99765 ( 99.971% of 8) ================== ============================ Total Lewis 9.99743 ( 99.974% of 10) ----------------------------------------------------- Valence non-Lewis 0.00120 ( 0.012% of 10) Rydberg non-Lewis 0.00137 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00257 ( 0.026% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99941) BD ( 1) N 1 - H 2 ( 75.00%) 0.8660* N 1 s( 25.03%)p 2.99( 74.94%)d 0.00( 0.03%) 0.0000 -0.5003 0.0000 0.0000 0.6040 0.0000 -0.5939 0.0000 0.1782 0.0000 0.0142 -0.0043 0.0042 -0.0003 0.0075 ( 25.00%) 0.5000* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0245 0.0241 -0.0072 2. (1.99941) BD ( 1) N 1 - H 3 ( 75.00%) 0.8660* N 1 s( 24.97%)p 3.00( 75.00%)d 0.00( 0.03%) 0.0000 0.4997 0.0000 0.0000 0.3769 0.0000 -0.2582 0.0000 -0.7357 0.0000 -0.0039 -0.0110 0.0075 0.0015 0.0100 ( 25.00%) 0.5000* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0153 0.0105 0.0298 3. (1.99941) BD ( 1) N 1 - H 4 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.5970 0.0000 0.3436 0.0000 0.5247 0.0000 0.0081 0.0124 0.0071 0.0048 0.0008 ( 25.00%) 0.5000* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0243 -0.0139 -0.0213 4. (1.99941) BD ( 1) N 1 - H 5 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.3692 0.0000 -0.6798 0.0000 0.3889 0.0000 0.0099 -0.0057 -0.0105 -0.0065 -0.0034 ( 25.00%) 0.5000* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0150 0.0276 -0.0158 5. (1.99978) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) N 1 s(100.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 16. (0.00014) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0067 0.7005 0.7136 -0.0001 17. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0017 0.1466 -0.1441 -0.9786 18. (0.00007) RY*( 3) H 2 s( 98.70%)p 0.01( 1.30%) 19. (0.00000) RY*( 4) H 2 s( 1.42%)p69.40( 98.58%) 20. (0.00014) RY*( 1) H 3 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0093 -0.8896 -0.0005 -0.4566 21. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0018 0.1358 0.9545 -0.2655 22. (0.00007) RY*( 3) H 3 s( 98.72%)p 0.01( 1.28%) 23. (0.00000) RY*( 4) H 3 s( 1.39%)p70.94( 98.61%) 24. (0.00014) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0069 -0.4990 0.8666 0.0010 25. (0.00014) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0093 -0.5241 -0.3027 0.7960 26. (0.00007) RY*( 3) H 4 s( 98.70%)p 0.01( 1.30%) 27. (0.00000) RY*( 4) H 4 s( 1.41%)p70.01( 98.59%) 28. (0.00014) RY*( 1) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0030 0.8783 -0.4781 -0.0003 29. (0.00014) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0049 0.2148 0.3941 0.8936 30. (0.00007) RY*( 3) H 5 s( 98.72%)p 0.01( 1.28%) 31. (0.00000) RY*( 4) H 5 s( 1.40%)p70.31( 98.60%) 32. (0.00030) BD*( 1) N 1 - H 2 ( 25.00%) 0.5000* N 1 s( 25.03%)p 2.99( 74.94%)d 0.00( 0.03%) 0.0000 0.5003 0.0000 0.0000 -0.6040 0.0000 0.5939 0.0000 -0.1782 0.0000 -0.0142 0.0043 -0.0042 0.0003 -0.0075 ( 75.00%) -0.8660* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0245 -0.0241 0.0072 33. (0.00030) BD*( 1) N 1 - H 3 ( 25.00%) 0.5000* N 1 s( 24.97%)p 3.00( 75.00%)d 0.00( 0.03%) 0.0000 -0.4997 0.0000 0.0000 -0.3769 0.0000 0.2582 0.0000 0.7357 0.0000 0.0039 0.0110 -0.0075 -0.0015 -0.0100 ( 75.00%) -0.8660* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0153 -0.0105 -0.0298 34. (0.00030) BD*( 1) N 1 - H 4 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.5970 0.0000 -0.3436 0.0000 -0.5247 0.0000 -0.0081 -0.0124 -0.0071 -0.0048 -0.0008 ( 75.00%) -0.8660* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0243 0.0139 0.0213 35. (0.00030) BD*( 1) N 1 - H 5 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.3692 0.0000 0.6798 0.0000 -0.3889 0.0000 -0.0099 0.0057 0.0105 0.0065 0.0034 ( 75.00%) -0.8660* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0150 -0.0276 0.0158 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99941 -0.96502 2. BD ( 1) N 1 - H 3 1.99941 -0.96461 3. BD ( 1) N 1 - H 4 1.99941 -0.96475 4. BD ( 1) N 1 - H 5 1.99941 -0.96478 5. CR ( 1) N 1 1.99978 -14.57448 6. RY*( 1) N 1 0.00000 1.03370 7. RY*( 2) N 1 0.00000 3.50323 8. RY*( 3) N 1 0.00000 0.41638 9. RY*( 4) N 1 0.00000 0.41615 10. RY*( 5) N 1 0.00000 0.41606 11. RY*( 6) N 1 0.00000 2.22976 12. RY*( 7) N 1 0.00000 2.15026 13. RY*( 8) N 1 0.00000 2.02395 14. RY*( 9) N 1 0.00000 1.79016 15. RY*( 10) N 1 0.00000 1.93062 16. RY*( 1) H 2 0.00014 2.00127 17. RY*( 2) H 2 0.00014 2.00108 18. RY*( 3) H 2 0.00007 0.34061 19. RY*( 4) H 2 0.00000 2.65052 20. RY*( 1) H 3 0.00014 2.00091 21. RY*( 2) H 3 0.00014 2.00092 22. RY*( 3) H 3 0.00007 0.34000 23. RY*( 4) H 3 0.00000 2.65081 24. RY*( 1) H 4 0.00014 2.00106 25. RY*( 2) H 4 0.00014 2.00073 26. RY*( 3) H 4 0.00007 0.34057 27. RY*( 4) H 4 0.00000 2.65032 28. RY*( 1) H 5 0.00014 2.00126 29. RY*( 2) H 5 0.00014 2.00087 30. RY*( 3) H 5 0.00007 0.34017 31. RY*( 4) H 5 0.00000 2.65071 32. BD*( 1) N 1 - H 2 0.00030 0.16292 33. BD*( 1) N 1 - H 3 0.00030 0.16211 34. BD*( 1) N 1 - H 4 0.00030 0.16228 35. BD*( 1) N 1 - H 5 0.00030 0.16245 ------------------------------- Total Lewis 9.99743 ( 99.9743%) Valence non-Lewis 0.00120 ( 0.0120%) Rydberg non-Lewis 0.00137 ( 0.0137%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-048|FOpt|RB3LYP|6-31G(d,p)|H4N1(1+)|JZ1 3018|08-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine pop=(full,nbo)||Optimisation od ammonium molecule| |1,1|N,-1.7521350493,0.5233481328,-0.0148296398|H,-1.489913982,-0.4697 750282,-0.0033636282|H,-1.4022950633,0.9804842676,0.8364104915|H,-1.34 09247966,0.977839431,-0.8395639289|H,-2.7755161388,0.6067933867,-0.051 7250546||Version=EM64W-G09RevD.01|State=1-A|HF=-56.905864|RMSD=1.613e- 009|RMSF=1.572e-004|Dipole=-0.0000351,0.0008177,0.0004278|Quadrupole=- 0.000032,0.0026631,-0.0026311,0.0017833,-0.0011839,-0.00043|PG=C01 [X( H4N1)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 11:12:24 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jz13018\Study files\1styearlab\JZ-NH4-opt.chk" --------------------------------- Optimisation od ammonium molecule --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.7521350493,0.5233481328,-0.0148296398 H,0,-1.489913982,-0.4697750282,-0.0033636282 H,0,-1.4022950633,0.9804842676,0.8364104915 H,0,-1.3409247966,0.977839431,-0.8395639289 H,0,-2.7755161388,0.6067933867,-0.0517250546 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0272 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0276 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0275 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0274 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.5079 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5378 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4622 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.3824 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4336 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5033 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0312 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0164 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0958 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 119.8878 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 7 0 -1.752135 0.523348 -0.014830 2 1 0 -1.489914 -0.469775 -0.003364 3 1 0 -1.402295 0.980484 0.836410 4 1 0 -1.340925 0.977839 -0.839564 5 1 0 -2.775516 0.606793 -0.051725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027222 0.000000 3 H 1.027605 1.678139 0.000000 4 H 1.027542 1.678397 1.677100 0.000000 5 H 1.027440 1.677531 1.677548 1.678219 0.000000 Stoichiometry H4N(1+) Framework group C1[X(H4N)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000133 0.000137 0.000068 2 1 0 -0.717195 0.704607 -0.211423 3 1 0 0.447601 -0.306475 -0.872569 4 1 0 0.708891 0.407553 0.622274 5 1 0 -0.438369 -0.806647 0.461242 --------------------------------------------------------------------- Rotational constants (GHZ): 178.2493884 178.1079692 178.0364758 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3134436991 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 1.94D-02 NBF= 35 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 35 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jz13018\Study files\1styearlab\JZ-NH4-opt.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=1084319. 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) = -56.9058640217 A.U. after 1 cycles NFock= 1 Conv=0.10D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 35 NOA= 5 NOB= 5 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1060221. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 8.33D-16 5.56D-09 XBig12= 2.84D+00 8.79D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 8.33D-16 5.56D-09 XBig12= 3.07D-02 6.78D-02. 15 vectors produced by pass 2 Test12= 8.33D-16 5.56D-09 XBig12= 9.40D-05 3.72D-03. 15 vectors produced by pass 3 Test12= 8.33D-16 5.56D-09 XBig12= 4.04D-08 7.66D-05. 9 vectors produced by pass 4 Test12= 8.33D-16 5.56D-09 XBig12= 5.56D-12 8.39D-07. 3 vectors produced by pass 5 Test12= 8.33D-16 5.56D-09 XBig12= 9.12D-16 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 72 with 15 vectors. Isotropic polarizability for W= 0.000000 7.46 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.71523 -1.24818 -0.82501 -0.82478 -0.82457 Alpha virt. eigenvalues -- -0.20998 -0.12851 -0.12838 -0.12826 0.33233 Alpha virt. eigenvalues -- 0.33248 0.33280 0.54057 0.54066 0.54075 Alpha virt. eigenvalues -- 0.57740 0.98664 0.98700 0.99719 1.73197 Alpha virt. eigenvalues -- 1.73220 1.73238 1.85199 1.85216 1.85223 Alpha virt. eigenvalues -- 2.37860 2.37934 2.38017 2.69451 2.69534 Alpha virt. eigenvalues -- 2.81617 3.03338 3.03380 3.03393 3.76511 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.71523 -1.24818 -0.82501 -0.82478 -0.82457 1 1 N 1S 0.99259 -0.20854 0.00004 -0.00004 -0.00004 2 2S 0.03483 0.44230 -0.00011 0.00009 0.00010 3 2PX 0.00000 0.00003 0.51019 0.11235 -0.01050 4 2PY 0.00000 -0.00007 -0.10872 0.50249 0.09374 5 2PZ 0.00000 -0.00005 0.03026 -0.08935 0.51404 6 3S 0.00470 0.44128 -0.00006 0.00009 0.00010 7 3PX 0.00000 0.00004 0.27119 0.05974 -0.00558 8 3PY 0.00000 -0.00005 -0.05778 0.26714 0.04985 9 3PZ 0.00000 -0.00003 0.01609 -0.04750 0.27335 10 4XX -0.00847 -0.00916 -0.00138 0.00599 0.00340 11 4YY -0.00847 -0.00918 -0.00813 -0.00516 0.00376 12 4ZZ -0.00847 -0.00919 0.00952 -0.00084 -0.00716 13 4XY 0.00000 0.00000 0.01038 -0.01060 0.01021 14 4XZ 0.00000 0.00000 0.00053 0.01069 0.01273 15 4YZ 0.00000 0.00000 0.01089 0.00803 -0.00406 16 2 H 1S 0.00032 0.12409 -0.24058 0.15678 -0.01880 17 2S -0.00050 -0.00166 -0.09086 0.05928 -0.00711 18 3PX 0.00003 0.01332 -0.00420 0.01240 -0.00142 19 3PY -0.00003 -0.01309 0.01266 0.00114 0.00321 20 3PZ 0.00001 0.00393 -0.00385 0.00099 0.01083 21 3 H 1S 0.00032 0.12403 0.12600 -0.01378 -0.25834 22 2S -0.00050 -0.00165 0.04763 -0.00521 -0.09785 23 3PX -0.00002 -0.00831 0.00609 0.00299 0.01001 24 3PY 0.00001 0.00569 0.00106 0.01055 -0.00497 25 3PZ 0.00003 0.01621 0.01040 -0.00301 -0.00879 26 4 H 1S 0.00032 0.12401 0.18006 0.12264 0.18800 27 2S -0.00050 -0.00165 0.06804 0.04640 0.07119 28 3PX -0.00003 -0.01316 -0.00022 -0.00526 -0.01203 29 3PY -0.00002 -0.00757 -0.00886 0.00649 -0.00475 30 3PZ -0.00002 -0.01156 -0.00928 -0.00870 0.00082 31 5 H 1S 0.00032 0.12406 -0.06536 -0.26571 0.08908 32 2S -0.00050 -0.00165 -0.02471 -0.10051 0.03373 33 3PX 0.00002 0.00814 0.00855 -0.00787 0.00323 34 3PY 0.00003 0.01498 -0.00704 -0.00806 0.00840 35 3PZ -0.00002 -0.00857 0.00333 0.00892 0.00754 6 7 8 9 10 V V V V V Eigenvalues -- -0.20998 -0.12851 -0.12838 -0.12826 0.33233 1 1 N 1S -0.14011 -0.00003 0.00000 0.00010 -0.00002 2 2S 0.27461 0.00007 0.00001 -0.00019 -0.00002 3 2PX 0.00035 -0.01050 0.20153 0.37920 -0.01908 4 2PY -0.00022 0.10897 0.36805 -0.19253 0.01282 5 2PZ -0.00006 0.41523 -0.09149 0.06005 -0.44054 6 3S 1.74843 0.00019 -0.00016 -0.00143 -0.00003 7 3PX 0.00059 -0.02208 0.42541 0.80098 0.05022 8 3PY -0.00039 0.22996 0.77716 -0.40679 -0.03396 9 3PZ -0.00012 0.87630 -0.19316 0.12696 1.15475 10 4XX -0.03136 -0.00806 -0.01078 0.00587 -0.01820 11 4YY -0.03134 -0.00740 0.01536 0.01322 -0.03383 12 4ZZ -0.03132 0.01544 -0.00458 -0.01900 0.05190 13 4XY 0.00000 -0.01922 0.01691 -0.02765 -0.11692 14 4XZ -0.00001 -0.02815 -0.02005 0.00379 -0.09345 15 4YZ 0.00000 0.00766 -0.02276 -0.01710 0.03855 16 2 H 1S -0.07781 0.00167 -0.06495 0.20261 0.19073 17 2S -0.69329 0.01227 -0.47469 1.48566 -0.02181 18 3PX 0.00926 -0.00043 0.01122 -0.00820 -0.00267 19 3PY -0.00908 0.00307 0.00407 0.01286 0.00335 20 3PZ 0.00273 0.01105 -0.00071 -0.00380 0.04889 21 3 H 1S -0.07783 0.19352 -0.02759 -0.08472 0.61320 22 2S -0.69391 1.41428 -0.20198 -0.62158 -0.07252 23 3PX -0.00578 0.01059 0.00380 0.00531 0.01190 24 3PY 0.00396 -0.00455 0.01086 -0.00187 -0.00817 25 3PZ 0.01126 -0.01014 0.00058 0.01092 0.03126 26 4 H 1S -0.07794 -0.14291 -0.11374 -0.10948 -0.46598 27 2S -0.69402 -1.04382 -0.83285 -0.80307 0.05511 28 3PX -0.00916 -0.01299 -0.00479 0.00032 -0.00952 29 3PY -0.00526 -0.00441 0.00399 -0.01076 -0.00828 30 3PZ -0.00802 -0.00010 -0.01135 -0.00697 0.03993 31 5 H 1S -0.07782 -0.05244 0.20621 -0.00818 -0.33863 32 2S -0.69363 -0.38278 1.50983 -0.05930 0.03992 33 3PX 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4XX -0.00817 -0.00007 0.00370 0.00124 0.00041 11 4YY -0.00818 -0.00507 -0.00144 0.00228 0.00030 12 4ZZ -0.00819 0.00514 -0.00226 -0.00353 0.00023 13 4XY 0.00000 0.00425 -0.00585 0.00692 -0.00009 14 4XZ 0.00000 0.00142 0.00692 0.00596 0.00021 15 4YZ 0.00000 0.00691 0.00263 -0.00263 0.00004 16 2 H 1S 0.10957 -0.11153 0.10968 -0.03292 0.00014 17 2S -0.00145 -0.04212 0.04146 -0.01244 0.00095 18 3PX 0.01175 -0.00078 0.00697 -0.00209 -0.00009 19 3PY -0.01155 0.00697 -0.00053 0.00206 0.00024 20 3PZ 0.00347 -0.00209 0.00205 0.00570 0.00002 21 3 H 1S 0.10940 0.06959 -0.04769 -0.13588 -0.00455 22 2S -0.00149 0.02630 -0.01804 -0.05147 -0.00082 23 3PX -0.00733 0.00355 0.00189 0.00538 0.00024 24 3PY 0.00502 0.00189 0.00502 -0.00369 -0.00001 25 3PZ 0.01430 0.00538 -0.00369 -0.00418 -0.00042 26 4 H 1S 0.10949 0.11022 0.06345 0.09691 -0.00003 27 2S -0.00145 0.04165 0.02402 0.03670 0.00089 28 3PX -0.01162 -0.00061 -0.00398 -0.00608 0.00010 29 3PY -0.00668 -0.00398 0.00402 -0.00350 0.00021 30 3PZ -0.01020 -0.00608 -0.00349 0.00098 0.00014 31 5 H 1S 0.10947 -0.06818 -0.12554 0.07183 -0.00468 32 2S -0.00147 -0.02578 -0.04748 0.02719 -0.00087 33 3PX 0.00718 0.00366 -0.00487 0.00279 -0.00025 34 3PY 0.01322 -0.00487 -0.00266 0.00513 -0.00030 35 3PZ -0.00756 0.00279 0.00513 0.00338 0.00031 11 12 13 14 15 11 4YY 0.00053 12 4ZZ 0.00011 0.00060 13 4XY 0.00002 0.00007 0.00065 14 4XZ -0.00002 -0.00019 0.00004 0.00055 15 4YZ -0.00029 0.00025 -0.00003 0.00008 0.00040 16 2 H 1S -0.00013 -0.00686 -0.00870 0.00262 -0.00257 17 2S 0.00085 -0.00169 -0.00329 0.00099 -0.00097 18 3PX -0.00032 -0.00033 -0.00038 0.00022 0.00012 19 3PY 0.00005 0.00043 0.00030 0.00012 0.00027 20 3PZ 0.00006 -0.00030 0.00012 0.00029 -0.00016 21 3 H 1S -0.00613 0.00384 -0.00237 -0.00674 0.00462 22 2S -0.00142 0.00236 -0.00090 -0.00255 0.00175 23 3PX 0.00010 0.00012 0.00027 0.00033 0.00010 24 3PY -0.00027 -0.00003 -0.00030 0.00010 0.00023 25 3PZ -0.00050 0.00003 0.00010 -0.00028 0.00025 26 4 H 1S -0.00506 -0.00175 0.00498 0.00760 0.00436 27 2S -0.00101 0.00024 0.00188 0.00288 0.00165 28 3PX 0.00021 0.00042 -0.00014 -0.00042 0.00001 29 3PY 0.00018 0.00003 -0.00042 0.00001 -0.00005 30 3PZ 0.00046 0.00004 0.00001 -0.00018 -0.00035 31 5 H 1S 0.00219 -0.00436 0.00610 -0.00348 -0.00641 32 2S 0.00173 -0.00075 0.00231 -0.00132 -0.00243 33 3PX -0.00018 -0.00002 0.00041 -0.00008 0.00003 34 3PY -0.00001 -0.00052 0.00020 0.00003 -0.00035 35 3PZ 0.00007 0.00010 0.00003 0.00039 0.00015 16 17 18 19 20 16 2 H 1S 0.19642 17 2S 0.06216 0.02365 18 3PX 0.00927 0.00221 0.00070 19 3PY -0.00910 -0.00217 -0.00044 0.00069 20 3PZ 0.00273 0.00065 0.00013 -0.00013 0.00030 21 3 H 1S -0.02445 -0.02127 0.00264 -0.00175 -0.00562 22 2S -0.02128 -0.00788 -0.00029 0.00061 -0.00251 23 3PX -0.00443 -0.00087 -0.00023 0.00044 0.00011 24 3PY 0.00440 0.00111 0.00042 -0.00013 -0.00005 25 3PZ -0.00160 -0.00218 0.00029 -0.00022 -0.00015 26 4 H 1S -0.02447 -0.02127 0.00430 0.00280 0.00390 27 2S -0.02128 -0.00787 0.00033 0.00233 0.00110 28 3PX -0.00435 -0.00037 -0.00044 0.00025 -0.00037 29 3PY 0.00460 0.00247 0.00005 -0.00004 -0.00008 30 3PZ -0.00116 0.00068 -0.00045 0.00005 -0.00002 31 5 H 1S -0.02443 -0.02130 -0.00299 -0.00494 0.00288 32 2S -0.02131 -0.00790 -0.00243 -0.00059 0.00071 33 3PX -0.00468 -0.00256 -0.00006 0.00001 0.00005 34 3PY 0.00426 0.00015 0.00023 -0.00053 0.00034 35 3PZ -0.00122 0.00037 -0.00006 0.00038 0.00009 21 22 23 24 25 21 3 H 1S 0.19638 22 2S 0.06229 0.02375 23 3PX -0.00578 -0.00138 0.00043 24 3PY 0.00396 0.00095 -0.00012 0.00034 25 3PZ 0.01126 0.00269 -0.00034 0.00023 0.00091 26 4 H 1S -0.02438 -0.02133 0.00463 0.00251 0.00372 27 2S -0.02132 -0.00793 0.00256 0.00040 -0.00017 28 3PX 0.00304 0.00243 -0.00006 -0.00014 -0.00019 29 3PY -0.00184 0.00004 -0.00004 0.00008 -0.00039 30 3PZ -0.00539 -0.00092 0.00004 -0.00034 -0.00053 31 5 H 1S -0.02440 -0.02130 -0.00267 -0.00522 0.00269 32 2S -0.02130 -0.00790 -0.00020 -0.00253 -0.00056 33 3PX 0.00272 0.00024 -0.00001 -0.00009 0.00043 34 3PY -0.00218 -0.00228 -0.00021 -0.00010 0.00024 35 3PZ -0.00543 -0.00122 0.00039 0.00002 -0.00039 26 27 28 29 30 26 4 H 1S 0.19637 27 2S 0.06224 0.02370 28 3PX -0.00916 -0.00219 0.00069 29 3PY -0.00526 -0.00125 0.00025 0.00040 30 3PZ -0.00804 -0.00192 0.00038 0.00022 0.00059 31 5 H 1S -0.02445 -0.02128 -0.00259 -0.00501 0.00312 32 2S -0.02128 -0.00788 0.00030 -0.00116 0.00230 33 3PX 0.00438 0.00087 -0.00021 -0.00041 -0.00020 34 3PY 0.00236 -0.00056 -0.00051 -0.00029 -0.00006 35 3PZ 0.00410 0.00238 -0.00005 0.00011 -0.00001 31 32 33 34 35 31 5 H 1S 0.19640 32 2S 0.06224 0.02371 33 3PX 0.00566 0.00135 0.00042 34 3PY 0.01042 0.00249 0.00030 0.00082 35 3PZ -0.00596 -0.00142 -0.00017 -0.00032 0.00044 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05746 2 2S -0.02563 0.39369 3 2PX 0.00000 0.00000 0.54606 4 2PY 0.00000 0.00000 0.00000 0.54621 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54627 6 3S -0.03003 0.30298 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15073 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15079 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15085 10 4XX -0.00065 -0.00553 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.00554 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00555 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 -0.00167 0.02769 0.04666 0.04507 0.00406 17 2S -0.00002 -0.00062 0.01078 0.01042 0.00094 18 3PX -0.00019 0.00258 0.00016 0.00327 0.00030 19 3PY -0.00018 0.00249 0.00327 0.00010 0.00028 20 3PZ -0.00002 0.00022 0.00030 0.00028 0.00129 21 3 H 1S -0.00167 0.02761 0.01815 0.00852 0.06905 22 2S -0.00002 -0.00064 0.00420 0.00197 0.01601 23 3PX -0.00007 0.00100 0.00029 0.00024 0.00195 24 3PY -0.00003 0.00047 0.00024 0.00091 0.00092 25 3PZ -0.00028 0.00382 0.00195 0.00092 0.00184 26 4 H 1S -0.00167 0.02764 0.04554 0.01506 0.03513 27 2S -0.00002 -0.00062 0.01053 0.00349 0.00814 28 3PX -0.00018 0.00252 0.00012 0.00107 0.00249 29 3PY -0.00006 0.00083 0.00107 0.00046 0.00082 30 3PZ -0.00014 0.00194 0.00249 0.00082 -0.00009 31 5 H 1S -0.00167 0.02764 0.01742 0.05903 0.01930 32 2S -0.00002 -0.00063 0.00403 0.01366 0.00447 33 3PX -0.00007 0.00096 0.00033 0.00160 0.00052 34 3PY -0.00024 0.00327 0.00160 0.00090 0.00177 35 3PZ -0.00008 0.00107 0.00052 0.00177 0.00024 6 7 8 9 10 6 3S 0.38949 7 3PX 0.00000 0.15428 8 3PY 0.00000 0.00000 0.15438 9 3PZ 0.00000 0.00000 0.00000 0.15447 10 4XX -0.00547 0.00000 0.00000 0.00000 0.00041 11 4YY -0.00548 0.00000 0.00000 0.00000 0.00010 12 4ZZ -0.00549 0.00000 0.00000 0.00000 0.00008 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 0.04395 0.04300 0.04154 0.00374 0.00004 17 2S -0.00101 0.01586 0.01533 0.00138 0.00039 18 3PX 0.00175 -0.00006 0.00106 0.00010 -0.00001 19 3PY 0.00169 0.00106 -0.00005 0.00009 -0.00008 20 3PZ 0.00015 0.00010 0.00009 0.00128 0.00000 21 3 H 1S 0.04386 0.01674 0.00786 0.06372 -0.00095 22 2S -0.00104 0.00618 0.00290 0.02357 -0.00032 23 3PX 0.00068 0.00063 0.00008 0.00064 0.00001 24 3PY 0.00032 0.00008 0.00105 0.00030 0.00000 25 3PZ 0.00258 0.00064 0.00030 -0.00003 -0.00010 26 4 H 1S 0.04390 0.04200 0.01389 0.03241 -0.00001 27 2S -0.00101 0.01550 0.00514 0.01199 0.00037 28 3PX 0.00170 -0.00005 0.00035 0.00081 -0.00001 29 3PY 0.00056 0.00035 0.00075 0.00027 -0.00004 30 3PZ 0.00131 0.00081 0.00027 0.00012 -0.00004 31 5 H 1S 0.04390 0.01606 0.05444 0.01780 -0.00096 32 2S -0.00103 0.00593 0.02011 0.00658 -0.00034 33 3PX 0.00065 0.00066 0.00052 0.00017 0.00001 34 3PY 0.00221 0.00052 -0.00011 0.00058 -0.00006 35 3PZ 0.00072 0.00017 0.00058 0.00059 -0.00004 11 12 13 14 15 11 4YY 0.00053 12 4ZZ 0.00004 0.00060 13 4XY 0.00000 0.00000 0.00065 14 4XZ 0.00000 0.00000 0.00000 0.00055 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 16 2 H 1S -0.00004 -0.00107 0.00263 0.00024 0.00023 17 2S 0.00035 -0.00064 0.00021 0.00002 0.00002 18 3PX -0.00010 -0.00004 0.00006 0.00001 -0.00001 19 3PY 0.00000 -0.00005 0.00005 -0.00001 0.00001 20 3PZ 0.00001 0.00001 -0.00001 -0.00006 -0.00003 21 3 H 1S -0.00106 0.00154 0.00019 0.00158 0.00074 22 2S -0.00054 0.00101 0.00002 0.00012 0.00006 23 3PX -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 24 3PY 0.00002 -0.00001 -0.00003 -0.00001 -0.00005 25 3PZ -0.00009 0.00001 -0.00001 0.00006 0.00004 26 4 H 1S -0.00100 -0.00048 0.00086 0.00201 0.00066 27 2S -0.00039 0.00010 0.00007 0.00016 0.00005 28 3PX -0.00004 -0.00011 0.00001 0.00006 0.00000 29 3PY 0.00001 0.00000 -0.00004 0.00000 0.00000 30 3PZ -0.00007 0.00000 0.00000 0.00001 0.00001 31 5 H 1S 0.00080 -0.00093 0.00129 0.00042 0.00143 32 2S 0.00073 -0.00029 0.00010 0.00003 0.00011 33 3PX -0.00004 0.00000 -0.00004 0.00000 -0.00001 34 3PY 0.00000 -0.00011 0.00003 -0.00001 0.00006 35 3PZ -0.00002 0.00000 -0.00001 -0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.19642 17 2S 0.04092 0.02365 18 3PX 0.00000 0.00000 0.00070 19 3PY 0.00000 0.00000 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 21 3 H 1S -0.00068 -0.00374 0.00006 0.00003 0.00007 22 2S -0.00374 -0.00350 -0.00002 -0.00004 0.00011 23 3PX 0.00010 0.00007 0.00000 0.00001 0.00000 24 3PY 0.00009 0.00008 0.00001 0.00000 0.00000 25 3PZ -0.00002 -0.00010 0.00000 0.00000 0.00000 26 4 H 1S -0.00068 -0.00374 0.00012 -0.00002 0.00006 27 2S -0.00374 -0.00350 0.00003 -0.00005 0.00006 28 3PX 0.00012 0.00004 0.00001 0.00000 0.00001 29 3PY 0.00003 0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00002 -0.00004 0.00001 0.00000 0.00000 31 5 H 1S -0.00068 -0.00375 -0.00002 0.00015 0.00004 32 2S -0.00375 -0.00351 -0.00005 0.00006 0.00003 33 3PX 0.00003 0.00005 0.00000 0.00000 0.00000 34 3PY 0.00013 0.00002 0.00000 0.00002 0.00001 35 3PZ 0.00002 -0.00002 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.19638 22 2S 0.04101 0.02375 23 3PX 0.00000 0.00000 0.00043 24 3PY 0.00000 0.00000 0.00000 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00091 26 4 H 1S -0.00068 -0.00376 0.00002 0.00003 0.00011 27 2S -0.00376 -0.00353 0.00005 0.00002 -0.00002 28 3PX -0.00002 -0.00004 0.00000 0.00000 0.00000 29 3PY 0.00003 0.00000 0.00000 0.00000 0.00001 30 3PZ 0.00016 0.00009 0.00000 0.00001 0.00002 31 5 H 1S -0.00068 -0.00375 0.00005 0.00005 0.00007 32 2S -0.00375 -0.00351 0.00001 0.00009 -0.00005 33 3PX 0.00005 0.00001 0.00000 0.00000 0.00001 34 3PY -0.00002 -0.00008 0.00000 0.00000 0.00000 35 3PZ 0.00014 0.00011 0.00001 0.00000 0.00001 26 27 28 29 30 26 4 H 1S 0.19637 27 2S 0.04097 0.02370 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00040 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 31 5 H 1S -0.00068 -0.00374 0.00006 0.00012 -0.00001 32 2S -0.00374 -0.00350 -0.00002 0.00009 -0.00002 33 3PX 0.00010 0.00007 0.00000 0.00001 0.00000 34 3PY 0.00006 -0.00005 0.00001 0.00001 0.00000 35 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19640 32 2S 0.04097 0.02371 33 3PX 0.00000 0.00000 0.00042 34 3PY 0.00000 0.00000 0.00000 0.00082 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00044 Gross orbital populations: 1 1 1 N 1S 1.99152 2 2S 0.78368 3 2PX 0.86645 4 2PY 0.86656 5 2PZ 0.86656 6 3S 0.83184 7 3PX 0.47117 8 3PY 0.47127 9 3PZ 0.47140 10 4XX -0.01319 11 4YY -0.01250 12 4ZZ -0.01207 13 4XY 0.00602 14 4XZ 0.00513 15 4YZ 0.00370 16 2 H 1S 0.48063 17 2S 0.09638 18 3PX 0.00974 19 3PY 0.00954 20 3PZ 0.00430 21 3 H 1S 0.48048 22 2S 0.09660 23 3PX 0.00610 24 3PY 0.00487 25 3PZ 0.01260 26 4 H 1S 0.48049 27 2S 0.09653 28 3PX 0.00960 29 3PY 0.00570 30 3PZ 0.00827 31 5 H 1S 0.48055 32 2S 0.09651 33 3PX 0.00601 34 3PY 0.01132 35 3PZ 0.00625 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.275170 0.330648 0.330546 0.330572 0.330589 2 H 0.330648 0.303596 -0.011211 -0.011203 -0.011239 3 H 0.330546 -0.011211 0.303824 -0.011264 -0.011238 4 H 0.330572 -0.011203 -0.011264 0.303704 -0.011211 5 H 0.330589 -0.011239 -0.011238 -0.011211 0.303730 Mulliken charges: 1 1 N -0.597524 2 H 0.399410 3 H 0.399343 4 H 0.399403 5 H 0.399369 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 APT charges: 1 1 N -0.314699 2 H 0.328749 3 H 0.328587 4 H 0.328711 5 H 0.328652 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.7644 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= -0.0016 Z= -0.0008 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3373 YY= -4.3430 ZZ= -4.3464 XY= -0.0002 XZ= 0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0049 YY= -0.0008 ZZ= -0.0042 XY= -0.0002 XZ= 0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0153 YYY= -0.2991 ZZZ= -0.7336 XYY= -1.0551 XXY= 0.7688 XXZ= 0.2580 XZZ= 1.0737 YZZ= -0.4727 YYZ= 0.4743 XYZ= 1.2478 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.1962 YYYY= -6.9030 ZZZZ= -6.7206 XXXY= -0.1926 XXXZ= 0.4730 YYYX= 0.0367 YYYZ= -0.6444 ZZZX= -0.4211 ZZZY= 0.5587 XXYY= -1.6615 XXZZ= -1.8470 YYZZ= -2.1431 XXYZ= 0.0851 YYXZ= -0.0509 ZZXY= 0.1553 N-N= 1.631344369914D+01 E-N=-1.611556174237D+02 KE= 5.631285129781D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.715232 21.954810 2 O -1.248176 1.901336 3 O -0.825006 1.433342 4 O -0.824779 1.433480 5 O -0.824568 1.433457 6 V -0.209985 1.114430 7 V -0.128513 1.127570 8 V -0.128377 1.127289 9 V -0.128257 1.127027 10 V 0.332334 1.699969 11 V 0.332479 1.700099 12 V 0.332800 1.700358 13 V 0.540569 2.683982 14 V 0.540656 2.684434 15 V 0.540753 2.684675 16 V 0.577401 2.650062 17 V 0.986638 2.366738 18 V 0.986999 2.367485 19 V 0.997195 2.177744 20 V 1.731973 2.886841 21 V 1.732196 2.887077 22 V 1.732382 2.887236 23 V 1.851986 3.377854 24 V 1.852155 3.377936 25 V 1.852229 3.378297 26 V 2.378602 3.605032 27 V 2.379345 3.606033 28 V 2.380171 3.607187 29 V 2.694507 4.060645 30 V 2.695337 4.061740 31 V 2.816169 5.723006 32 V 3.033380 5.270323 33 V 3.033796 5.269779 34 V 3.033931 5.269806 35 V 3.765109 8.943646 Total kinetic energy from orbitals= 5.631285129781D+01 Exact polarizability: 7.465 0.001 7.458 -0.001 0.001 7.458 Approx polarizability: 9.060 0.002 9.050 -0.002 0.001 9.049 ******************************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: Optimisation od ammonium molecule Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99978 -14.57454 2 N 1 S Val( 2S) 1.46290 -0.98014 3 N 1 S Ryd( 3S) 0.00000 1.03370 4 N 1 S Ryd( 4S) 0.00000 3.50323 5 N 1 px Val( 2p) 1.51129 -0.58375 6 N 1 px Ryd( 3p) 0.00000 0.41638 7 N 1 py Val( 2p) 1.51135 -0.58373 8 N 1 py Ryd( 3p) 0.00000 0.41615 9 N 1 pz Val( 2p) 1.51140 -0.58376 10 N 1 pz Ryd( 3p) 0.00000 0.41606 11 N 1 dxy Ryd( 3d) 0.00058 2.23412 12 N 1 dxz Ryd( 3d) 0.00049 2.15399 13 N 1 dyz Ryd( 3d) 0.00035 2.02667 14 N 1 dx2y2 Ryd( 3d) 0.00010 1.79089 15 N 1 dz2 Ryd( 3d) 0.00025 1.93248 16 H 2 S Val( 1S) 0.49944 -0.13253 17 H 2 S Ryd( 2S) 0.00007 0.28542 18 H 2 px Ryd( 2p) 0.00037 2.34932 19 H 2 py Ryd( 2p) 0.00036 2.33734 20 H 2 pz Ryd( 2p) 0.00016 2.03138 21 H 3 S Val( 1S) 0.49942 -0.13302 22 H 3 S Ryd( 2S) 0.00007 0.28579 23 H 3 px Ryd( 2p) 0.00023 2.13647 24 H 3 py Ryd( 2p) 0.00018 2.06447 25 H 3 pz Ryd( 2p) 0.00048 2.51589 26 H 4 S Val( 1S) 0.49938 -0.13290 27 H 4 S Ryd( 2S) 0.00007 0.28568 28 H 4 px Ryd( 2p) 0.00037 2.34079 29 H 4 py Ryd( 2p) 0.00021 2.11339 30 H 4 pz Ryd( 2p) 0.00031 2.26281 31 H 5 S Val( 1S) 0.49943 -0.13281 32 H 5 S Ryd( 2S) 0.00007 0.28563 33 H 5 px Ryd( 2p) 0.00022 2.13116 34 H 5 py Ryd( 2p) 0.00043 2.44133 35 H 5 pz Ryd( 2p) 0.00023 2.14486 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.99850 1.99978 5.99694 0.00178 7.99850 H 2 0.49960 0.00000 0.49944 0.00096 0.50040 H 3 0.49962 0.00000 0.49942 0.00096 0.50038 H 4 0.49966 0.00000 0.49938 0.00096 0.50034 H 5 0.49961 0.00000 0.49943 0.00096 0.50039 ======================================================================= * Total * 1.00000 1.99978 7.99461 0.00562 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9889% of 2) Valence 7.99461 ( 99.9326% of 8) Natural Minimal Basis 9.99438 ( 99.9438% of 10) Natural Rydberg Basis 0.00562 ( 0.0562% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.46)2p( 4.53) H 2 1S( 0.50) H 3 1S( 0.50) H 4 1S( 0.50) H 5 1S( 0.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99743 0.00257 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.99765 ( 99.971% of 8) ================== ============================ Total Lewis 9.99743 ( 99.974% of 10) ----------------------------------------------------- Valence non-Lewis 0.00120 ( 0.012% of 10) Rydberg non-Lewis 0.00137 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00257 ( 0.026% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99941) BD ( 1) N 1 - H 2 ( 75.00%) 0.8660* N 1 s( 25.03%)p 2.99( 74.94%)d 0.00( 0.03%) 0.0000 -0.5003 0.0000 0.0000 0.6040 0.0000 -0.5939 0.0000 0.1782 0.0000 0.0142 -0.0043 0.0042 -0.0003 0.0075 ( 25.00%) 0.5000* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0245 0.0241 -0.0072 2. (1.99941) BD ( 1) N 1 - H 3 ( 75.00%) 0.8660* N 1 s( 24.97%)p 3.00( 75.00%)d 0.00( 0.03%) 0.0000 0.4997 0.0000 0.0000 0.3769 0.0000 -0.2582 0.0000 -0.7357 0.0000 -0.0039 -0.0110 0.0075 0.0015 0.0100 ( 25.00%) 0.5000* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0153 0.0105 0.0298 3. (1.99941) BD ( 1) N 1 - H 4 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.5970 0.0000 0.3436 0.0000 0.5247 0.0000 0.0081 0.0124 0.0071 0.0048 0.0008 ( 25.00%) 0.5000* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0243 -0.0139 -0.0213 4. (1.99941) BD ( 1) N 1 - H 5 ( 75.00%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.3692 0.0000 -0.6798 0.0000 0.3889 0.0000 0.0099 -0.0057 -0.0105 -0.0065 -0.0034 ( 25.00%) 0.5000* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0150 0.0276 -0.0158 5. (1.99978) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) N 1 s(100.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 16. (0.00014) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0067 0.7005 0.7136 -0.0001 17. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0017 0.1466 -0.1441 -0.9786 18. (0.00007) RY*( 3) H 2 s( 98.70%)p 0.01( 1.30%) 19. (0.00000) RY*( 4) H 2 s( 1.42%)p69.40( 98.58%) 20. (0.00014) RY*( 1) H 3 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0093 -0.8896 -0.0005 -0.4566 21. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0018 0.1358 0.9545 -0.2655 22. (0.00007) RY*( 3) H 3 s( 98.72%)p 0.01( 1.28%) 23. (0.00000) RY*( 4) H 3 s( 1.39%)p70.94( 98.61%) 24. (0.00014) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0069 -0.4990 0.8666 0.0010 25. (0.00014) RY*( 2) H 4 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0093 -0.5241 -0.3027 0.7960 26. (0.00007) RY*( 3) H 4 s( 98.70%)p 0.01( 1.30%) 27. (0.00000) RY*( 4) H 4 s( 1.41%)p70.01( 98.59%) 28. (0.00014) RY*( 1) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0030 0.8783 -0.4781 -0.0003 29. (0.00014) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0049 0.2148 0.3941 0.8936 30. (0.00007) RY*( 3) H 5 s( 98.72%)p 0.01( 1.28%) 31. (0.00000) RY*( 4) H 5 s( 1.40%)p70.31( 98.60%) 32. (0.00030) BD*( 1) N 1 - H 2 ( 25.00%) 0.5000* N 1 s( 25.03%)p 2.99( 74.94%)d 0.00( 0.03%) 0.0000 0.5003 0.0000 0.0000 -0.6040 0.0000 0.5939 0.0000 -0.1782 0.0000 -0.0142 0.0043 -0.0042 0.0003 -0.0075 ( 75.00%) -0.8660* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0245 -0.0241 0.0072 33. (0.00030) BD*( 1) N 1 - H 3 ( 25.00%) 0.5000* N 1 s( 24.97%)p 3.00( 75.00%)d 0.00( 0.03%) 0.0000 -0.4997 0.0000 0.0000 -0.3769 0.0000 0.2582 0.0000 0.7357 0.0000 0.0039 0.0110 -0.0075 -0.0015 -0.0100 ( 75.00%) -0.8660* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0153 -0.0105 -0.0298 34. (0.00030) BD*( 1) N 1 - H 4 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.5970 0.0000 -0.3436 0.0000 -0.5247 0.0000 -0.0081 -0.0124 -0.0071 -0.0048 -0.0008 ( 75.00%) -0.8660* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0243 0.0139 0.0213 35. (0.00030) BD*( 1) N 1 - H 5 ( 25.00%) 0.5000* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.3692 0.0000 0.6798 0.0000 -0.3889 0.0000 -0.0099 0.0057 0.0105 0.0065 0.0034 ( 75.00%) -0.8660* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0150 -0.0276 0.0158 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99941 -0.96502 2. BD ( 1) N 1 - H 3 1.99941 -0.96461 3. BD ( 1) N 1 - H 4 1.99941 -0.96475 4. BD ( 1) N 1 - H 5 1.99941 -0.96478 5. CR ( 1) N 1 1.99978 -14.57448 6. RY*( 1) N 1 0.00000 1.03370 7. RY*( 2) N 1 0.00000 3.50323 8. RY*( 3) N 1 0.00000 0.41638 9. RY*( 4) N 1 0.00000 0.41615 10. RY*( 5) N 1 0.00000 0.41606 11. RY*( 6) N 1 0.00000 2.22976 12. RY*( 7) N 1 0.00000 2.15026 13. RY*( 8) N 1 0.00000 2.02395 14. RY*( 9) N 1 0.00000 1.79016 15. RY*( 10) N 1 0.00000 1.93062 16. RY*( 1) H 2 0.00014 2.00127 17. RY*( 2) H 2 0.00014 2.00108 18. RY*( 3) H 2 0.00007 0.34061 19. RY*( 4) H 2 0.00000 2.65052 20. RY*( 1) H 3 0.00014 2.00091 21. RY*( 2) H 3 0.00014 2.00092 22. RY*( 3) H 3 0.00007 0.34000 23. RY*( 4) H 3 0.00000 2.65081 24. RY*( 1) H 4 0.00014 2.00106 25. RY*( 2) H 4 0.00014 2.00073 26. RY*( 3) H 4 0.00007 0.34057 27. RY*( 4) H 4 0.00000 2.65032 28. RY*( 1) H 5 0.00014 2.00126 29. RY*( 2) H 5 0.00014 2.00087 30. RY*( 3) H 5 0.00007 0.34017 31. RY*( 4) H 5 0.00000 2.65071 32. BD*( 1) N 1 - H 2 0.00030 0.16292 33. BD*( 1) N 1 - H 3 0.00030 0.16211 34. BD*( 1) N 1 - H 4 0.00030 0.16228 35. BD*( 1) N 1 - H 5 0.00030 0.16245 ------------------------------- Total Lewis 9.99743 ( 99.9743%) Valence non-Lewis 0.00120 ( 0.0120%) Rydberg non-Lewis 0.00137 ( 0.0137%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 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 --- -0.0018 -0.0017 -0.0013 20.0754 37.4039 47.3266 Low frequencies --- 1495.2703 1496.0881 1496.9363 Diagonal vibrational polarizability: 2.6110582 2.6118083 2.6162026 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 -- 1495.2700 1496.0873 1496.9360 Red. masses -- 1.1573 1.1572 1.1571 Frc consts -- 1.5245 1.5261 1.5277 IR Inten -- 181.2466 181.0672 180.8882 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.02 0.10 0.06 0.09 -0.01 0.09 -0.06 0.03 2 1 0.08 -0.09 -0.59 -0.43 -0.41 0.01 -0.01 -0.15 -0.02 3 1 -0.18 0.08 -0.02 -0.32 -0.51 0.01 -0.40 0.26 -0.33 4 1 0.37 0.03 -0.36 -0.02 -0.31 0.33 -0.24 0.46 0.05 5 1 0.01 -0.31 -0.47 -0.07 0.00 -0.25 -0.54 0.22 -0.10 4 5 6 A A A Frequencies -- 1726.0416 1726.6507 3368.2732 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.7690 1.7703 6.7368 IR Inten -- 0.0003 0.0006 0.0270 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.04 0.18 0.46 0.35 0.31 -0.15 -0.34 0.34 -0.10 3 1 0.13 -0.43 0.22 -0.43 -0.20 -0.15 0.22 -0.15 -0.43 4 1 -0.05 0.44 -0.23 -0.36 0.13 0.32 0.35 0.20 0.31 5 1 -0.12 -0.19 -0.45 0.43 -0.25 -0.02 -0.21 -0.39 0.22 7 8 9 A A A Frequencies -- 3491.4992 3492.9978 3495.2188 Red. masses -- 1.0934 1.0935 1.0936 Frc consts -- 7.8534 7.8609 7.8713 IR Inten -- 197.2830 197.8337 198.0183 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 0.08 0.06 0.05 -0.01 -0.05 0.06 -0.02 2 1 0.03 -0.03 0.02 -0.03 0.04 -0.01 0.60 -0.59 0.18 3 1 0.35 -0.24 -0.67 -0.10 0.08 0.21 0.09 -0.06 -0.20 4 1 -0.40 -0.23 -0.34 -0.39 -0.23 -0.35 0.19 0.12 0.17 5 1 0.08 0.14 -0.07 -0.33 -0.61 0.35 -0.15 -0.26 0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 18.03437 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.12481 10.13285 10.13692 X 1.00000 0.00003 0.00001 Y -0.00003 1.00000 -0.00004 Z -0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 8.55461 8.54782 8.54439 Rotational constants (GHZ): 178.24939 178.10797 178.03648 Zero-point vibrational energy 130327.0 (Joules/Mol) 31.14890 (Kcal/Mol) Vibrational temperatures: 2151.36 2152.53 2153.75 2483.39 2484.26 (Kelvin) 4846.19 5023.48 5025.64 5028.83 Zero-point correction= 0.049639 (Hartree/Particle) Thermal correction to Energy= 0.052490 Thermal correction to Enthalpy= 0.053434 Thermal correction to Gibbs Free Energy= 0.029981 Sum of electronic and zero-point Energies= -56.856225 Sum of electronic and thermal Energies= -56.853374 Sum of electronic and thermal Enthalpies= -56.852430 Sum of electronic and thermal Free Energies= -56.875883 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.938 6.256 49.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.612 Rotational 0.889 2.981 14.705 Vibrational 31.161 0.294 0.045 Q Log10(Q) Ln(Q) Total Bot 0.162126D-13 -13.790148 -31.752990 Total V=0 0.110187D+10 9.042129 20.820271 Vib (Bot) 0.147532D-22 -22.831114 -52.570582 Vib (V=0) 0.100268D+01 0.001164 0.002679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301028D+07 6.478607 14.917543 Rotational 0.365055D+03 2.562359 5.900049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000013594 0.000446221 0.000161502 2 1 0.000094686 -0.000040183 -0.000026607 3 1 -0.000069301 -0.000208778 -0.000104225 4 1 -0.000130348 -0.000206048 0.000040584 5 1 0.000091369 0.000008788 -0.000071255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446221 RMS 0.000157166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202807 RMS 0.000097310 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.42898 R2 0.00144 0.42792 R3 0.00143 0.00149 0.42810 R4 0.00146 0.00147 0.00144 0.42838 A1 0.00148 0.00147 -0.00093 -0.00204 0.02127 A2 0.00230 -0.00059 0.00257 -0.00431 -0.00927 A3 0.00454 -0.00363 -0.00402 0.00314 -0.01402 A4 -0.00060 0.00234 0.00261 -0.00429 -0.00928 A5 -0.00364 0.00454 -0.00403 0.00315 -0.01405 A6 -0.00409 -0.00411 0.00381 0.00435 0.02537 D1 -0.00285 -0.00287 -0.00203 0.00776 -0.01469 D2 0.00236 0.00235 -0.00607 0.00135 0.00887 D3 -0.00309 0.00548 -0.00302 0.00068 0.00441 D4 -0.00545 0.00313 0.00305 -0.00068 -0.00446 A2 A3 A4 A5 A6 A2 0.04034 A3 -0.02442 0.07870 A4 -0.00196 0.02617 0.04025 A5 0.02620 -0.03788 -0.02441 0.07872 A6 -0.03088 -0.02865 -0.03081 -0.02851 0.09353 D1 -0.01211 0.01606 -0.01212 0.01615 0.00671 D2 -0.01025 0.00779 -0.01030 0.00780 -0.00391 D3 -0.01549 -0.00083 0.00524 0.00865 -0.00195 D4 -0.00523 -0.00862 0.01553 0.00085 0.00196 D1 D2 D3 D4 D1 0.03283 D2 0.00172 0.02040 D3 0.00086 0.01018 0.02069 D4 -0.00086 -0.01022 0.01051 0.02073 ITU= 0 Eigenvalues --- 0.04211 0.04754 0.07255 0.14177 0.14209 Eigenvalues --- 0.42692 0.42735 0.42776 0.43274 Angle between quadratic step and forces= 46.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058686 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94117 0.00006 0.00000 0.00020 0.00020 1.94137 R2 1.94189 -0.00020 0.00000 -0.00052 -0.00052 1.94137 R3 1.94177 -0.00018 0.00000 -0.00040 -0.00040 1.94137 R4 1.94158 -0.00009 0.00000 -0.00021 -0.00021 1.94137 A1 1.91127 -0.00005 0.00000 -0.00064 -0.00064 1.91063 A2 1.91180 -0.00005 0.00000 -0.00116 -0.00116 1.91063 A3 1.91048 0.00007 0.00000 0.00016 0.00016 1.91063 A4 1.90908 0.00011 0.00000 0.00155 0.00155 1.91063 A5 1.90998 0.00002 0.00000 0.00066 0.00066 1.91063 A6 1.91119 -0.00010 0.00000 -0.00056 -0.00056 1.91063 D1 -2.09494 0.00003 0.00000 0.00054 0.00055 -2.09440 D2 2.09468 -0.00001 0.00000 -0.00029 -0.00029 2.09440 D3 -2.09607 0.00008 0.00000 0.00167 0.00167 -2.09440 D4 2.09244 0.00009 0.00000 0.00196 0.00196 2.09439 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-4.410835D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0272 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0276 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0275 -DE/DX = -0.0002 ! ! R4 R(1,5) 1.0274 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.5079 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 109.5378 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 109.4622 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 109.3824 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.4336 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5033 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -120.0312 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0164 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0958 -DE/DX = 0.0001 ! ! D4 D(3,1,5,4) 119.8878 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|6-31G(d,p)|H4N1(1+)|JZ1 3018|08-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||Optimisation od ammonium molecule||1,1|N,-1.7521 350493,0.5233481328,-0.0148296398|H,-1.489913982,-0.4697750282,-0.0033 636282|H,-1.4022950633,0.9804842676,0.8364104915|H,-1.3409247966,0.977 839431,-0.8395639289|H,-2.7755161388,0.6067933867,-0.0517250546||Versi on=EM64W-G09RevD.01|State=1-A|HF=-56.905864|RMSD=9.983e-011|RMSF=1.572 e-004|ZeroPoint=0.0496389|Thermal=0.0524903|Dipole=-0.0000351,0.000817 7,0.0004279|DipoleDeriv=-0.3147188,-0.0001772,0.000096,-0.0001768,-0.3 150071,0.0000114,0.0000976,0.0000079,-0.3143721,0.3028341,-0.0238342,0 .0003151,-0.0237278,0.3868197,-0.001023,0.0003094,-0.0010058,0.2965946 ,0.3077588,0.0145905,0.0270516,0.0145647,0.315591,0.0353725,0.0270724, 0.0354616,0.3624111,0.3120779,0.0171256,-0.0308645,0.0171215,0.3154438 ,-0.0341295,-0.0309471,-0.0342295,0.3586121,0.3920479,-0.0077047,0.003 4018,-0.0077816,0.2971526,-0.0002314,0.0034676,-0.0002342,0.2967543|Po lar=7.4606237,0.0037846,7.4616602,-0.0010357,0.0002923,7.4586089|PG=C0 1 [X(H4N1)]|NImag=0||0.71089180,-0.00020940,0.71208333,-0.00026462,-0. 00024293,0.70991115,-0.08536603,0.08520375,-0.00095476,0.07999439,0.08 522235,-0.38549155,0.00371956,-0.09219435,0.40457967,-0.00095974,0.003 73661,-0.06290620,0.00104733,-0.00400847,0.05563722,-0.10281603,-0.052 03216,-0.09700063,0.00414680,0.00351018,0.01133026,0.09888911,-0.05204 441,-0.13104679,-0.12671117,-0.01460292,-0.01106361,-0.03123798,0.0563 4280,0.12934395,-0.09700339,-0.12668605,-0.29898133,0.00281307,0.00173 868,0.00477316,0.10496485,0.13708351,0.31122244,-0.11806317,-0.0608354 2,0.11057074,0.00517558,0.00358223,-0.01131455,0.00709233,0.00930965,- 0.01140368,0.11531758,-0.06084454,-0.13029682,0.12219278,-0.01684660,- 0.01094219,0.03012287,0.01042604,0.01068256,-0.01447971,0.06585611,0.1 2850788,0.11055243,0.12215377,-0.28467819,-0.00273409,-0.00143564,0.00 364978,0.01335362,0.01510357,-0.02003260,-0.11960619,-0.13214688,0.295 73437,-0.40464657,0.02787323,-0.01235072,-0.00395074,-0.00012041,-0.00 010330,-0.00731221,0.00099488,0.00062914,-0.00952232,0.00140900,-0.001 56577,0.42543184,0.02787599,-0.06524817,0.00104176,0.03844012,0.002917 69,0.00138697,-0.01824686,0.00208390,0.00234356,-0.01791256,0.00204857 ,-0.00367482,-0.03015669,0.05819801,-0.01232467,0.00103860,-0.06334544 ,-0.00017155,-0.00001413,-0.00115396,-0.03264811,0.00576207,0.00301833 ,0.03175368,-0.00568906,0.00532665,0.01339065,-0.00109747,0.05615442|| -0.00001359,-0.00044622,-0.00016150,-0.00009469,0.00004018,0.00002661, 0.00006930,0.00020878,0.00010423,0.00013035,0.00020605,-0.00004058,-0. 00009137,-0.00000879,0.00007125|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 11:12:51 2019.