Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ccl216\Desktop\1styearlab\ChingLam_nh3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nob) ---------------------------------------------------------------------- 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=3,22=-1,28=1,31=4/1; 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=2,22=-1,28=1,31=4/1; 99/9=1/99; ---------------- nh3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.13 H 0. 1.22565 0.30333 H 1.06145 -0.61283 0.30333 H -1.06145 -0.61283 0.30333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 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(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.130000 2 1 0 0.000000 1.225652 0.303333 3 1 0 1.061446 -0.612826 0.303333 4 1 0 -1.061446 -0.612826 0.303333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122891 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.130000 2 1 0 0.000000 1.225652 -0.303333 3 1 0 -1.061446 -0.612826 -0.303333 4 1 0 1.061446 -0.612826 -0.303333 --------------------------------------------------------------------- Rotational constants (GHZ): 184.5870003 184.5870003 111.2696327 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2960636629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 30 RedAO= T EigKep= 4.89D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 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. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.4439718831 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S 0.87229 -0.45413 0.00000 -0.15815 -0.20487 2 2S 0.06192 0.05455 0.00000 0.02524 0.46618 3 2PX 0.00000 0.00000 0.44473 0.00000 0.00000 4 2PY 0.19595 0.38584 0.00000 0.06997 -0.07497 5 2PZ 0.03678 -0.09833 0.00000 0.53389 0.08831 6 3S 0.05158 0.04698 0.00000 0.20448 0.56749 7 3PX 0.00000 0.00000 0.25080 0.00000 0.00000 8 3PY 0.11051 0.21759 0.00000 0.03946 -0.04228 9 3PZ 0.03097 -0.07470 0.00000 0.41475 0.08354 10 4XX -0.01208 -0.00657 0.00000 -0.00119 -0.00087 11 4YY -0.00233 0.01263 0.00000 0.00229 -0.00460 12 4ZZ -0.00983 0.00524 0.00000 -0.02419 -0.02130 13 4XY 0.00000 0.00000 -0.01277 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02306 0.00000 0.00000 15 4YZ -0.01016 -0.02001 0.00000 -0.00363 0.00389 16 2 H 1S 0.11309 0.26092 0.00000 -0.06859 0.02421 17 2S 0.10809 0.25829 0.00000 -0.09527 -0.05464 18 3PX 0.00000 0.00000 0.00780 0.00000 0.00000 19 3PY -0.00626 -0.01477 0.00000 0.00514 -0.00852 20 3PZ 0.00370 0.00433 0.00000 0.01052 0.00612 21 3 H 1S -0.05963 -0.07917 -0.22632 -0.13026 0.09028 22 2S -0.06767 -0.08779 -0.23031 -0.15803 0.01260 23 3PX -0.00370 -0.00516 -0.00804 -0.00770 0.01086 24 3PY 0.00130 0.00379 -0.00915 -0.00322 0.00496 25 3PZ -0.00027 -0.00349 -0.00520 0.00910 0.00764 26 4 H 1S -0.05963 -0.07917 0.22632 -0.13026 0.09028 27 2S -0.06767 -0.08779 0.23031 -0.15803 0.01260 28 3PX 0.00370 0.00516 -0.00804 0.00770 -0.01086 29 3PY 0.00130 0.00379 0.00915 -0.00322 0.00496 30 3PZ -0.00027 -0.00349 0.00520 0.00910 0.00764 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.02057 -0.00955 0.04549 0.05510 -0.08917 2 2S -0.08958 0.01800 -0.35563 -0.24949 0.75291 3 2PX 0.06745 0.06226 -0.28360 0.21810 0.19451 4 2PY 0.00265 0.05397 -0.05173 0.15339 0.14843 5 2PZ 0.00270 -0.03209 0.12010 -0.04935 -0.00932 6 3S -0.08206 0.05506 0.14827 -0.17749 -0.43316 7 3PX 0.14213 1.09403 0.29880 -0.32841 -0.28539 8 3PY 0.08420 -0.00917 -0.18599 -0.02967 -0.17689 9 3PZ 0.04004 0.02013 -0.03483 -0.11428 0.53927 10 4XX 0.04092 -0.01680 0.07759 0.25028 -0.65321 11 4YY 0.02807 -0.04823 0.22222 0.18975 -0.52848 12 4ZZ 0.03635 -0.01773 -0.18280 0.44435 -0.36671 13 4XY 0.48219 -0.47599 0.44948 0.53303 0.03754 14 4XZ 0.05695 -0.35181 0.00225 0.17327 0.24430 15 4YZ -0.02652 0.03858 -0.26603 0.22101 0.05983 16 2 H 1S -0.01842 0.01311 0.15729 -0.15465 0.10926 17 2S -0.03065 -0.06302 0.11725 -0.09139 0.65446 18 3PX -0.04906 -0.01128 -0.23575 0.41575 0.21049 19 3PY 0.02927 0.00631 0.11701 -0.01369 0.10916 20 3PZ 0.09135 0.03282 0.36262 -0.08897 -0.17748 21 3 H 1S -0.08746 0.85285 0.14971 -0.07325 0.29000 22 2S 0.23328 0.10748 -0.04606 -0.24783 0.12683 23 3PX -0.31410 0.22058 -0.21807 0.15816 0.21428 24 3PY 0.41514 0.24082 -0.43597 -0.23174 -0.00672 25 3PZ 0.34936 0.15668 -0.02062 -0.03108 0.04175 26 4 H 1S 0.08888 -0.91375 -0.05162 -0.11721 0.24813 27 2S -0.03724 -0.03416 0.03901 0.15655 0.45704 28 3PX -0.32253 0.24197 0.04593 0.24954 -0.05344 29 3PY -0.35796 -0.22607 0.26033 0.15840 -0.05539 30 3PZ -0.39967 -0.17012 -0.03191 -0.02897 0.07672 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.16047 -0.11749 0.00607 -0.04995 -0.06596 2 2S 1.37929 0.77877 -0.13543 0.30890 -0.16828 3 2PX 0.10120 -0.03767 -0.01532 0.25083 0.29267 4 2PY -0.22471 0.36497 0.13942 0.25145 0.51283 5 2PZ -0.29487 0.14545 -0.00420 -0.01069 -0.06125 6 3S -0.60540 -0.25690 0.25310 -0.11446 0.93526 7 3PX -0.12754 0.04353 -0.09524 -0.46937 -0.54201 8 3PY 0.32148 -0.79923 0.17756 0.41475 -1.12600 9 3PZ 0.15430 -0.13895 -0.16038 0.01671 -0.09976 10 4XX -0.31673 0.07078 0.43425 -0.03827 -0.36004 11 4YY -0.58755 -0.34029 -0.10698 0.18758 -0.50093 12 4ZZ -0.10051 -0.57603 0.07625 -0.64096 0.07429 13 4XY 0.03169 0.17647 -0.21519 0.02154 0.01974 14 4XZ 0.07741 -0.05274 -0.15579 0.15044 -0.16607 15 4YZ -0.40428 0.22887 0.17209 -0.19807 -0.11039 16 2 H 1S 0.09381 0.14102 0.33661 0.04013 -0.15616 17 2S -0.19313 0.39073 -0.61613 -0.71263 0.64565 18 3PX 0.05153 -0.17398 0.03330 0.11750 0.17566 19 3PY -0.02435 -0.14441 0.72800 0.04879 -0.01654 20 3PZ 0.37129 0.03202 -0.00678 -0.22495 0.32936 21 3 H 1S 0.12267 -0.38732 -0.04842 -0.18769 -0.04603 22 2S -0.01267 0.06102 -0.04818 0.33578 -0.70052 23 3PX 0.08348 0.16570 -0.03772 -0.12498 -0.26434 24 3PY -0.16949 -0.13130 -0.21928 0.13146 0.13326 25 3PZ 0.13953 -0.29370 0.24104 0.21435 0.06438 26 4 H 1S 0.10916 -0.41885 0.02152 -0.27445 -0.11721 27 2S 0.10124 0.08001 0.00370 0.85616 -0.24310 28 3PX -0.04765 -0.34401 0.10647 -0.05136 -0.11164 29 3PY -0.10249 -0.08496 0.07953 0.38279 0.34694 30 3PZ 0.06765 -0.16359 -0.27992 0.19836 0.18328 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.04164 0.16300 0.08019 -0.21841 0.16205 2 2S -0.52939 -0.22019 0.18780 -0.30827 -0.48518 3 2PX 0.29379 0.26611 0.15923 0.11957 -0.10292 4 2PY -0.16135 0.00843 -0.24205 -0.26786 -0.02927 5 2PZ -0.11656 -0.04219 -0.26364 -0.02617 0.12255 6 3S 1.49687 -1.36064 -1.20716 2.78037 -1.05675 7 3PX -0.29674 -0.34684 -0.30057 -0.36936 0.19703 8 3PY -0.07512 0.53024 -0.67960 0.56290 -0.19278 9 3PZ -0.06946 0.29337 0.46329 -0.30903 0.03618 10 4XX 0.48810 0.31137 0.73279 -0.67727 0.86952 11 4YY -0.30277 0.72005 0.01704 -0.83824 -0.24151 12 4ZZ -0.62086 0.55318 0.19796 -0.68567 0.64189 13 4XY 0.03252 -0.02850 0.00649 0.07892 -0.08563 14 4XZ 0.37213 -0.13342 -0.08388 -0.11438 0.08350 15 4YZ -0.19628 -0.40659 0.41406 0.19275 -0.22697 16 2 H 1S -0.11175 -0.25617 0.48487 0.16512 0.19473 17 2S 0.00329 0.04459 0.60935 -1.09940 0.32065 18 3PX 0.11057 0.25622 0.15313 0.11968 0.00297 19 3PY 0.08532 0.17628 -0.50745 -0.08168 -0.25392 20 3PZ 0.03585 -0.29858 -0.02669 0.04207 -0.03107 21 3 H 1S 0.20013 0.22822 -0.10607 -0.25368 -0.38808 22 2S -0.79817 0.31675 -0.07839 -0.34315 0.57927 23 3PX -0.00990 -0.00338 -0.62296 -0.19559 0.14561 24 3PY -0.04526 -0.37730 -0.06675 -0.39918 -0.15584 25 3PZ -0.28936 -0.20549 -0.27917 -0.06677 0.28118 26 4 H 1S 0.09614 0.15972 -0.14918 -0.31915 -0.34422 27 2S -0.54796 0.39630 0.17038 0.11846 0.37483 28 3PX -0.07313 -0.52990 0.37187 -0.07165 0.00392 29 3PY -0.06735 -0.04044 0.05194 -0.31711 -0.23747 30 3PZ -0.10106 -0.15765 -0.23237 0.11391 0.16331 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.00673 0.06388 0.02654 0.08735 -0.01730 2 2S -0.17013 0.19400 0.20628 -0.04757 0.01002 3 2PX -0.05842 -0.00019 -0.10073 0.17688 0.73300 4 2PY 0.18985 -0.48191 0.19070 -0.04189 -0.24265 5 2PZ -0.14908 0.05738 -0.03909 0.27961 0.19305 6 3S 0.30751 -1.19134 -0.30734 -0.49231 0.17745 7 3PX 0.00861 -0.16731 0.08637 -0.23175 -0.10664 8 3PY -0.10969 0.75710 -0.06910 -0.09528 0.13198 9 3PZ 0.30826 0.26475 0.39619 -0.24483 -0.15109 10 4XX -0.21530 0.04222 0.07185 0.04539 -0.16495 11 4YY -0.14028 -0.11411 -0.45742 0.22386 -0.06305 12 4ZZ 0.23854 0.23737 -0.11798 0.43297 -0.05812 13 4XY -0.07622 0.09337 -0.00202 0.15704 0.01049 14 4XZ 0.19497 -0.01373 -0.34622 0.29842 -0.31429 15 4YZ -0.31313 0.11712 0.15018 0.21439 -0.07147 16 2 H 1S 0.61358 -0.08284 0.36049 0.83512 0.14501 17 2S -0.73349 0.12231 -0.07006 -0.54658 -0.09242 18 3PX -0.05239 0.11800 0.04212 0.02322 -0.35856 19 3PY 0.03304 0.00257 -0.63084 0.01371 -0.01430 20 3PZ -0.01444 0.35935 0.09993 0.04232 -0.05211 21 3 H 1S -0.09469 -0.12602 0.43176 0.23566 -0.19520 22 2S 0.13494 0.58826 -0.01689 -0.23164 0.56037 23 3PX 0.17662 0.21248 0.40361 -0.15457 0.38713 24 3PY 0.23139 0.24193 0.03988 0.01694 0.10076 25 3PZ -0.37502 -0.19721 0.14747 0.04841 0.10935 26 4 H 1S -0.07607 -0.20606 0.51105 0.07093 0.10157 27 2S 0.26316 0.87967 -0.14911 0.06622 -0.49889 28 3PX 0.01013 -0.41857 -0.20328 -0.35243 0.32415 29 3PY 0.17071 0.39738 0.13206 0.04642 0.02191 30 3PZ -0.42333 0.09718 -0.05795 0.44216 -0.09690 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.04799 0.16977 -0.06108 0.02129 -0.00688 2 2S 0.20070 -0.42223 0.16964 -0.13899 -0.02851 3 2PX 0.10532 0.34526 -0.05340 0.11624 -0.15520 4 2PY 0.14085 0.31997 0.02217 -0.15623 0.21156 5 2PZ 0.36969 -0.12006 0.72561 0.16005 -0.17125 6 3S 0.14967 -1.11558 0.43213 0.00308 0.08495 7 3PX -0.03892 -0.56500 -0.00823 -0.19356 1.06109 8 3PY 0.03319 -0.09245 -0.02814 -0.26319 -0.09690 9 3PZ -0.34512 0.19179 -0.77398 -0.16950 0.14395 10 4XX -0.07881 0.61419 0.00200 -0.11965 0.03580 11 4YY -0.49084 0.54942 -0.25403 0.29676 -0.04095 12 4ZZ 0.10002 0.43362 -0.23677 -0.12675 -0.07459 13 4XY -0.09175 -0.06623 -0.03556 -0.46706 -0.12238 14 4XZ 0.46963 -0.02132 -0.25457 0.24558 0.08417 15 4YZ 0.18747 0.11403 -0.21661 0.07224 0.10290 16 2 H 1S -0.29665 -0.09411 0.03611 0.08021 0.04705 17 2S 0.13615 0.13214 -0.16137 0.22805 -0.13231 18 3PX -0.27221 -0.14901 0.37510 0.41562 0.21082 19 3PY -0.30095 0.05216 0.04291 -0.20287 0.05278 20 3PZ 0.09967 0.48456 0.14960 0.30974 0.18525 21 3 H 1S 0.17896 0.05392 0.05838 -0.18467 -0.44579 22 2S -0.06451 -0.03132 -0.12967 -0.07780 1.38521 23 3PX -0.29073 0.05535 -0.08450 0.20010 0.00357 24 3PY -0.26129 -0.02888 0.17161 -0.12098 0.04545 25 3PZ 0.04793 -0.20084 -0.24551 0.37516 -0.05595 26 4 H 1S 0.11347 -0.01384 0.13981 -0.09321 0.32396 27 2S -0.06491 0.63432 -0.18373 -0.02847 -1.17656 28 3PX -0.04804 0.19700 0.27082 0.04831 0.11580 29 3PY 0.20152 -0.38206 -0.19413 0.05397 -0.09410 30 3PZ -0.22260 0.11290 0.01346 -0.37905 0.05102 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.14051 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ -0.05159 0.10311 0.00000 0.00000 0.60772 6 3S -0.24989 0.55094 0.00000 0.00000 0.31312 7 3PX 0.00000 0.00000 0.22308 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22308 0.00000 9 3PZ -0.04354 0.09451 0.00000 0.00000 0.47459 10 4XX -0.01438 -0.00308 0.00000 -0.00984 -0.00102 11 4YY -0.01438 -0.00308 0.00000 0.00984 -0.00102 12 4ZZ -0.00553 -0.02172 0.00000 0.00000 -0.03134 13 4XY 0.00000 0.00000 -0.01136 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02051 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02051 0.00000 16 2 H 1S -0.02791 0.06158 0.00000 0.23245 -0.11196 17 2S 0.00650 -0.01419 0.00000 0.23654 -0.15423 18 3PX 0.00000 0.00000 0.00693 0.00000 0.00000 19 3PY 0.00436 -0.01007 0.00000 -0.01185 0.00643 20 3PZ -0.00330 0.00717 0.00000 0.00534 0.01174 21 3 H 1S -0.02791 0.06158 -0.20130 -0.11622 -0.11196 22 2S 0.00650 -0.01419 -0.20485 -0.11827 -0.15423 23 3PX -0.00378 0.00872 -0.00715 -0.00813 -0.00556 24 3PY -0.00218 0.00503 -0.00813 0.00224 -0.00321 25 3PZ -0.00330 0.00717 -0.00463 -0.00267 0.01174 26 4 H 1S -0.02791 0.06158 0.20130 -0.11622 -0.11196 27 2S 0.00650 -0.01419 0.20485 -0.11827 -0.15423 28 3PX 0.00378 -0.00872 -0.00715 0.00813 0.00556 29 3PY -0.00218 0.00503 0.00813 0.00224 -0.00321 30 3PZ -0.00330 0.00717 0.00463 -0.00267 0.01174 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.26061 0.00000 0.00000 0.37107 10 4XX -0.00333 0.00000 -0.00555 -0.00090 0.00038 11 4YY -0.00333 0.00000 0.00555 -0.00090 -0.00011 12 4ZZ -0.03459 0.00000 0.00000 -0.02501 0.00026 13 4XY 0.00000 -0.00641 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01157 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01157 0.00000 0.00051 16 2 H 1S 0.03561 0.00000 0.13109 -0.08483 -0.00604 17 2S -0.06556 0.00000 0.13340 -0.12005 -0.00568 18 3PX 0.00000 0.00391 0.00000 0.00000 0.00000 19 3PY -0.00960 0.00000 -0.00668 0.00466 0.00035 20 3PZ 0.01204 0.00000 0.00301 0.00933 -0.00018 21 3 H 1S 0.03561 -0.11352 -0.06554 -0.08483 0.00263 22 2S -0.06556 -0.11552 -0.06670 -0.12005 0.00314 23 3PX 0.00831 -0.00403 -0.00459 -0.00403 0.00016 24 3PY 0.00480 -0.00459 0.00126 -0.00233 -0.00008 25 3PZ 0.01204 -0.00261 -0.00151 0.00933 0.00002 26 4 H 1S 0.03561 0.11352 -0.06554 -0.08483 0.00263 27 2S -0.06556 0.11552 -0.06670 -0.12005 0.00314 28 3PX -0.00831 -0.00403 0.00459 0.00403 -0.00016 29 3PY 0.00480 0.00459 0.00126 -0.00233 -0.00008 30 3PZ 0.01204 0.00261 -0.00151 0.00933 0.00002 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00026 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00059 0.00106 15 4YZ -0.00051 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00552 0.00280 0.00000 0.00000 -0.01205 17 2S 0.00608 0.00752 0.00000 0.00000 -0.01227 18 3PX 0.00000 0.00000 -0.00020 -0.00036 0.00000 19 3PY -0.00024 0.00008 0.00000 0.00000 0.00061 20 3PZ 0.00008 -0.00080 0.00000 0.00000 -0.00028 21 3 H 1S -0.00315 0.00280 0.00578 0.01044 0.00603 22 2S -0.00274 0.00752 0.00588 0.01062 0.00613 23 3PX -0.00025 -0.00007 0.00021 0.00037 0.00042 24 3PY 0.00003 -0.00004 0.00023 0.00042 -0.00012 25 3PZ -0.00012 -0.00080 0.00013 0.00024 0.00014 26 4 H 1S -0.00315 0.00280 -0.00578 -0.01044 0.00603 27 2S -0.00274 0.00752 -0.00588 -0.01062 0.00613 28 3PX 0.00025 0.00007 0.00021 0.00037 -0.00042 29 3PY 0.00003 -0.00004 -0.00023 -0.00042 -0.00012 30 3PZ -0.00012 -0.00080 -0.00013 -0.00024 0.00014 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.16966 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY -0.01024 -0.00903 0.00000 0.00071 20 3PZ 0.00195 0.00036 0.00000 -0.00017 0.00036 21 3 H 1S -0.03256 -0.03883 -0.00353 0.00021 -0.00276 22 2S -0.03883 -0.03125 -0.00359 0.00160 -0.00443 23 3PX -0.00194 -0.00318 -0.00013 -0.00007 -0.00010 24 3PY 0.00295 0.00231 -0.00014 -0.00025 0.00004 25 3PZ -0.00276 -0.00443 -0.00008 0.00007 0.00025 26 4 H 1S -0.03256 -0.03883 0.00353 0.00021 -0.00276 27 2S -0.03883 -0.03125 0.00359 0.00160 -0.00443 28 3PX 0.00194 0.00318 -0.00013 0.00007 0.00010 29 3PY 0.00295 0.00231 0.00014 -0.00025 0.00004 30 3PZ -0.00276 -0.00443 0.00008 0.00007 0.00025 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.16966 0.18092 23 3PX 0.00887 0.00782 0.00056 24 3PY 0.00512 0.00451 0.00026 0.00027 25 3PZ 0.00195 0.00036 0.00015 0.00009 0.00036 26 4 H 1S -0.03256 -0.03883 0.00158 -0.00316 -0.00276 27 2S -0.03883 -0.03125 0.00041 -0.00391 -0.00443 28 3PX -0.00158 -0.00041 -0.00031 0.00004 0.00002 29 3PY -0.00316 -0.00391 -0.00004 -0.00007 -0.00011 30 3PZ -0.00276 -0.00443 -0.00002 -0.00011 0.00025 26 27 28 29 30 26 4 H 1S 0.17232 27 2S 0.16966 0.18092 28 3PX -0.00887 -0.00782 0.00056 29 3PY 0.00512 0.00451 -0.00026 0.00027 30 3PZ 0.00195 0.00036 -0.00015 0.00009 0.00036 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.03122 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60772 6 3S -0.04295 0.42726 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11584 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11584 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24645 10 4XX -0.00073 -0.00196 0.00000 0.00000 0.00000 11 4YY -0.00073 -0.00196 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.01382 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 -0.00024 0.00692 0.00000 0.03643 0.00620 17 2S 0.00036 -0.00441 0.00000 0.04045 0.00932 18 3PX 0.00000 0.00000 0.00034 0.00000 0.00000 19 3PY -0.00003 0.00141 0.00000 0.00231 0.00055 20 3PZ -0.00001 0.00036 0.00000 0.00046 0.00021 21 3 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 22 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 23 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 24 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 25 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 26 4 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 27 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 28 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 29 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 30 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.00000 0.00000 0.00000 0.37107 10 4XX -0.00223 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00223 0.00000 0.00000 0.00000 -0.00004 12 4ZZ -0.02318 0.00000 0.00000 0.00000 0.00009 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 0.00987 0.00000 0.05956 0.01363 -0.00037 17 2S -0.03719 0.00000 0.06974 0.02219 -0.00157 18 3PX 0.00000 0.00062 0.00000 0.00000 0.00000 19 3PY 0.00163 0.00000 0.00096 0.00050 -0.00002 20 3PZ 0.00072 0.00000 0.00032 0.00113 0.00000 21 3 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 22 2S -0.03719 0.05230 0.01743 0.02219 0.00106 23 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 24 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 25 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 26 4 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 27 2S -0.03719 0.05230 0.01743 0.02219 0.00106 28 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 29 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 30 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00009 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00106 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00150 0.00025 0.00000 0.00000 0.00155 17 2S 0.00217 0.00215 0.00000 0.00000 0.00060 18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000 19 3PY 0.00007 -0.00001 0.00000 0.00000 0.00012 20 3PZ 0.00001 0.00002 0.00000 0.00000 -0.00001 21 3 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 22 2S -0.00081 0.00215 0.00035 0.00045 0.00015 23 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 24 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 25 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 26 4 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 27 2S -0.00081 0.00215 0.00035 0.00045 0.00015 28 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 29 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 30 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.11169 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00071 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 21 3 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 22 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.11169 0.18092 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00027 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00002 0.00000 0.00000 28 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.17232 27 2S 0.11169 0.18092 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 N 1S 1.99252 2 2S 0.84067 3 2PX 0.63141 4 2PY 0.63141 5 2PZ 0.90305 6 3S 1.01917 7 3PX 0.43846 8 3PY 0.43846 9 3PZ 0.72987 10 4XX -0.00315 11 4YY -0.00315 12 4ZZ -0.02757 13 4XY 0.00295 14 4XZ 0.00448 15 4YZ 0.00448 16 2 H 1S 0.41286 17 2S 0.37320 18 3PX 0.00130 19 3PY 0.00805 20 3PZ 0.00356 21 3 H 1S 0.41286 22 2S 0.37320 23 3PX 0.00636 24 3PY 0.00299 25 3PZ 0.00356 26 4 H 1S 0.41286 27 2S 0.37320 28 3PX 0.00636 29 3PY 0.00299 30 3PZ 0.00356 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.850794 0.250760 0.250760 0.250760 2 H 0.250760 0.577813 -0.014799 -0.014799 3 H 0.250760 -0.014799 0.577813 -0.014799 4 H 0.250760 -0.014799 -0.014799 0.577813 Mulliken charges: 1 1 N -0.603074 2 H 0.201025 3 H 0.201025 4 H 0.201025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.5974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5008 Tot= 1.5008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0801 YY= -6.0801 ZZ= -9.4890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1363 YY= 1.1363 ZZ= -2.2726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7433 ZZZ= -0.6886 XYY= 0.0000 XXY= -1.7433 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3995 YYYY= -14.3995 ZZZZ= -11.3160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6554 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7998 XXZZ= -4.6054 YYZZ= -4.6054 XXYZ= 0.6554 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.498729313603D+02 KE= 5.521577220675D+01 Symmetry A' KE= 5.300907535030D+01 Symmetry A" KE= 2.206696856451D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.373400 21.973918 2 (A1)--O -0.754874 1.844370 3 (E)--O -0.389831 1.103348 4 (E)--O -0.389831 1.103348 5 (A1)--O -0.244425 1.582901 6 (A1)--V -0.012856 1.227495 7 (E)--V 0.072815 1.307561 8 (E)--V 0.072815 1.307561 9 (A1)--V 0.669741 2.332543 10 (A1)--V 0.734000 2.340885 11 (E)--V 0.735530 1.853598 12 (E)--V 0.735530 1.853598 13 (E)--V 0.787454 2.631462 14 (E)--V 0.787454 2.631462 15 (A1)--V 1.038153 2.035396 16 (E)--V 1.501497 2.439321 17 (E)--V 1.501497 2.439321 18 (A1)--V 1.709999 2.770309 19 (E)--V 1.800993 2.936298 20 (E)--V 1.800993 2.936298 21 (A2)--V 1.998554 2.762356 22 (E)--V 2.170663 2.964441 23 (E)--V 2.170663 2.964441 24 (A1)--V 2.359233 3.183245 25 (E)--V 2.462935 3.372199 26 (E)--V 2.462935 3.372199 27 (A1)--V 2.725781 4.284831 28 (E)--V 3.130125 4.244114 29 (E)--V 3.130125 4.244114 30 (A1)--V 3.690040 8.808469 Total kinetic energy from orbitals= 5.521577220675D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.055465703 2 1 0.000000000 -0.101463252 -0.018488568 3 1 -0.087869754 0.050731626 -0.018488568 4 1 0.087869754 0.050731626 -0.018488568 ------------------------------------------------------------------- Cartesian Forces: Max 0.101463252 RMS 0.053995602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101823328 RMS 0.068634211 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.13802208D-01 EMin= 5.08230639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.12662007 RMS(Int)= 0.00366032 Iteration 2 RMS(Cart)= 0.00245099 RMS(Int)= 0.00187686 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00187678 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00187678 ClnCor: largest displacement from symmetrization is 1.33D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R2 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R3 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 A1 1.91063 -0.00310 0.00000 -0.02536 -0.04202 1.86861 A2 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 A3 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 D1 -2.09440 0.03035 0.00000 0.09107 0.09534 -1.99906 Item Value Threshold Converged? Maximum Force 0.101823 0.000450 NO RMS Force 0.068634 0.000300 NO Maximum Displacement 0.187375 0.001800 NO RMS Displacement 0.123109 0.001200 NO Predicted change in Energy=-4.704240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.143007 2 1 0 0.000000 1.126497 0.307177 3 1 0 0.975575 -0.563249 0.307177 4 1 0 -0.975575 -0.563249 0.307177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.213120 0.000000 3 H 1.213120 1.951150 0.000000 4 H 1.213120 1.951150 1.951150 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.135055 2 1 0 0.000000 1.126497 -0.315129 3 1 0 -0.975575 -0.563249 -0.315129 4 1 0 0.975575 -0.563249 -0.315129 --------------------------------------------------------------------- Rotational constants (GHZ): 208.6331517 208.6331517 131.7196784 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.9740826434 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 30 RedAO= T EigKep= 4.19D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\1styearlab\ChingLam_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) 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 symmetry-blocked form, NReq=993785. 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) = -56.4957052463 A.U. after 10 cycles NFock= 10 Conv=0.49D-09 -V/T= 2.0199 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.067026669 2 1 0.000000000 -0.087652485 -0.022342223 3 1 -0.075909279 0.043826243 -0.022342223 4 1 0.075909279 0.043826242 -0.022342223 ------------------------------------------------------------------- Cartesian Forces: Max 0.087652485 RMS 0.049192626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089684729 RMS 0.059769151 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.17D-02 DEPred=-4.70D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2588D-01 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14691 R2 -0.03909 0.14691 R3 -0.03909 -0.03909 0.14691 A1 -0.01310 -0.01310 -0.01310 0.15716 A2 -0.00367 -0.00367 -0.00367 -0.00293 0.16153 A3 -0.00367 -0.00367 -0.00367 -0.00293 0.00153 D1 -0.01796 -0.01796 -0.01796 0.00027 -0.00860 A3 D1 A3 0.16153 D1 -0.00860 0.01960 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16958178 RMS(Int)= 0.09033107 Iteration 2 RMS(Cart)= 0.07887253 RMS(Int)= 0.00880174 Iteration 3 RMS(Cart)= 0.00071856 RMS(Int)= 0.00876812 Iteration 4 RMS(Cart)= 0.00001485 RMS(Int)= 0.00876811 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00876811 ClnCor: largest displacement from symmetrization is 6.96D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 R2 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 R3 2.29247 -0.08968 -0.32836 0.00000 -0.33010 1.96236 A1 1.86861 -0.00322 -0.08404 0.00000 -0.09325 1.77536 A2 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536 A3 1.86861 -0.01594 -0.08404 0.00000 -0.09325 1.77536 D1 -1.99906 0.01892 0.19067 0.00000 0.17049 -1.82857 Item Value Threshold Converged? Maximum Force 0.089685 0.000450 NO RMS Force 0.059769 0.000300 NO Maximum Displacement 0.371286 0.001800 NO RMS Displacement 0.243173 0.001200 NO Predicted change in Energy=-8.032934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.151600 2 1 0 0.000000 0.930021 0.310366 3 1 0 0.805422 -0.465010 0.310366 4 1 0 -0.805422 -0.465010 0.310366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.038437 0.000000 3 H 1.038437 1.610844 0.000000 4 H 1.038437 1.610844 1.610844 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.138590 2 1 0 0.000000 0.930021 -0.323376 3 1 0 -0.805422 -0.465010 -0.323376 4 1 0 0.805422 -0.465010 -0.323376 --------------------------------------------------------------------- Rotational constants (GHZ): 274.9270464 274.9270464 193.2525958 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.6869185007 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 30 RedAO= T EigKep= 2.85D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\1styearlab\ChingLam_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) 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 symmetry-blocked form, NReq=993785. 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) = -56.5564054157 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.026353648 2 1 0.000000000 -0.008693379 -0.008784549 3 1 -0.007528687 0.004346690 -0.008784549 4 1 0.007528687 0.004346690 -0.008784549 ------------------------------------------------------------------- Cartesian Forces: Max 0.026353648 RMS 0.009801123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011693717 RMS 0.008347431 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19897 R2 0.01297 0.19897 R3 0.01297 0.01297 0.19897 A1 -0.00954 -0.00954 -0.00954 0.15740 A2 0.00543 0.00543 0.00543 -0.00220 0.16131 A3 0.00543 0.00543 0.00543 -0.00220 0.00131 D1 -0.02126 -0.02126 -0.02126 -0.00023 -0.00472 A3 D1 A3 0.16131 D1 -0.00472 0.00882 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07368 0.15904 0.16000 0.18600 0.18600 Eigenvalues --- 0.23260 RFO step: Lambda=-2.09828983D-03 EMin= 7.36808170D-02 Quartic linear search produced a step of 0.06723. Iteration 1 RMS(Cart)= 0.03212763 RMS(Int)= 0.00280174 Iteration 2 RMS(Cart)= 0.00191014 RMS(Int)= 0.00196543 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00196542 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196542 ClnCor: largest displacement from symmetrization is 2.81D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 R2 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 R3 1.96236 -0.01169 -0.02219 -0.02303 -0.04451 1.91785 A1 1.77536 0.00164 -0.00627 0.06634 0.05339 1.82875 A2 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875 A3 1.77536 0.00521 -0.00627 0.05882 0.05339 1.82875 D1 -1.82857 -0.00454 0.01146 -0.10175 -0.09178 -1.92034 Item Value Threshold Converged? Maximum Force 0.011694 0.000450 NO RMS Force 0.008347 0.000300 NO Maximum Displacement 0.073349 0.001800 NO RMS Displacement 0.032168 0.001200 NO Predicted change in Energy=-1.463139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.112786 2 1 0 0.000000 0.928347 0.297285 3 1 0 0.803972 -0.464173 0.297285 4 1 0 -0.803972 -0.464173 0.297285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014882 0.000000 3 H 1.014882 1.607943 0.000000 4 H 1.014882 1.607943 1.607943 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.123021 2 1 0 0.000000 0.928347 -0.287049 3 1 0 -0.803972 -0.464173 -0.287049 4 1 0 0.803972 -0.464173 -0.287049 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6550390 293.6550390 193.9503363 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9370738725 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 30 RedAO= T EigKep= 2.79D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\1styearlab\ChingLam_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) 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 symmetry-blocked form, NReq=993785. 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) = -56.5576748954 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000472378 2 1 0.000000000 0.003971422 0.000157459 3 1 0.003439352 -0.001985711 0.000157459 4 1 -0.003439352 -0.001985711 0.000157459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971422 RMS 0.001991944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696416 RMS 0.002690399 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.27D-03 DEPred=-1.46D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5418D-01 Trust test= 8.68D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25795 R2 0.07195 0.25795 R3 0.07195 0.07195 0.25795 A1 0.01638 0.01638 0.01638 0.11925 A2 0.01456 0.01456 0.01456 -0.03449 0.13612 A3 0.01456 0.01456 0.01456 -0.03449 -0.02388 D1 -0.00074 -0.00074 -0.00074 -0.00760 -0.01355 A3 D1 A3 0.13612 D1 -0.01355 0.01054 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04971 0.15175 0.16000 0.18600 0.18600 Eigenvalues --- 0.40535 RFO step: Lambda=-2.01840865D-04 EMin= 4.97140086D-02 Quartic linear search produced a step of -0.04078. Iteration 1 RMS(Cart)= 0.01411749 RMS(Int)= 0.00020482 Iteration 2 RMS(Cart)= 0.00013493 RMS(Int)= 0.00012881 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012881 ClnCor: largest displacement from symmetrization is 2.71D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 R2 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 R3 1.91785 0.00370 0.00182 0.00537 0.00711 1.92496 A1 1.82875 0.00044 -0.00218 0.01902 0.01691 1.84567 A2 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567 A3 1.82875 0.00176 -0.00218 0.01938 0.01691 1.84567 D1 -1.92034 -0.00182 0.00374 -0.03555 -0.03219 -1.95253 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.017914 0.001800 NO RMS Displacement 0.014021 0.001200 NO Predicted change in Energy=-1.030999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103458 2 1 0 0.000000 0.937826 0.294188 3 1 0 0.812181 -0.468913 0.294188 4 1 0 -0.812181 -0.468913 0.294188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018646 0.000000 3 H 1.018646 1.624362 0.000000 4 H 1.018646 1.624362 1.624362 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119294 2 1 0 0.000000 0.937826 -0.278352 3 1 0 -0.812181 -0.468913 -0.278352 4 1 0 0.812181 -0.468913 -0.278352 --------------------------------------------------------------------- Rotational constants (GHZ): 293.3502218 293.3502218 190.0492710 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8866318879 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\1styearlab\ChingLam_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577676227 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000523085 2 1 0.000000000 -0.000547118 -0.000174362 3 1 -0.000473818 0.000273559 -0.000174362 4 1 0.000473818 0.000273559 -0.000174362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547118 RMS 0.000324402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571775 RMS 0.000376737 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -9.27D-05 DEPred=-1.03D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 8.4853D-01 1.3570D-01 Trust test= 8.99D-01 RLast= 4.52D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27302 R2 0.08702 0.27302 R3 0.08702 0.08702 0.27302 A1 0.00470 0.00470 0.00470 0.10878 A2 0.01467 0.01467 0.01467 -0.04737 0.12889 A3 0.01467 0.01467 0.01467 -0.04737 -0.03111 D1 -0.01592 -0.01592 -0.01592 -0.00377 -0.02037 A3 D1 A3 0.12889 D1 -0.02037 0.02459 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04679 0.15390 0.16000 0.18600 0.18600 Eigenvalues --- 0.45288 RFO step: Lambda=-8.71300964D-07 EMin= 4.67883871D-02 Quartic linear search produced a step of -0.07787. Iteration 1 RMS(Cart)= 0.00082516 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001551 ClnCor: largest displacement from symmetrization is 6.42D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 R2 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 R3 1.92496 -0.00057 -0.00055 -0.00071 -0.00126 1.92370 A1 1.84567 -0.00001 -0.00132 0.00116 -0.00013 1.84553 A2 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553 A3 1.84567 -0.00006 -0.00132 0.00117 -0.00013 1.84553 D1 -1.95253 0.00007 0.00251 -0.00228 0.00026 -1.95227 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.096912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103346 2 1 0 0.000000 0.937164 0.294150 3 1 0 0.811608 -0.468582 0.294150 4 1 0 -0.811608 -0.468582 0.294150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202191 293.7202191 190.3177498 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944738742 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\1styearlab\ChingLam_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577687299 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000014101 2 1 0.000000000 -0.000002423 -0.000004700 3 1 -0.000002099 0.000001212 -0.000004700 4 1 0.000002099 0.000001212 -0.000004700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014101 RMS 0.000004854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004359 RMS 0.000003803 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.11D-06 DEPred=-1.10D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-03 DXNew= 8.4853D-01 6.6358D-03 Trust test= 1.01D+00 RLast= 2.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27181 R2 0.08581 0.27181 R3 0.08581 0.08581 0.27181 A1 0.00319 0.00319 0.00319 0.10926 A2 0.01440 0.01440 0.01440 -0.04635 0.12939 A3 0.01440 0.01440 0.01440 -0.04635 -0.03061 D1 -0.01615 -0.01615 -0.01615 -0.00443 -0.01963 A3 D1 A3 0.12939 D1 -0.01963 0.02267 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04655 0.15351 0.16000 0.18600 0.18600 Eigenvalues --- 0.44919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00597 -0.00597 Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.01D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R2 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R3 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00005 1.84559 A2 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 A3 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.785204D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103346 2 1 0 0.000000 0.937164 0.294150 3 1 0 0.811608 -0.468582 0.294150 4 1 0 -0.811608 -0.468582 0.294150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202191 293.7202191 190.3177498 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S 0.03474 0.00000 -0.27334 0.97038 -0.11807 2 2S 0.24916 0.00000 0.09736 -0.00099 0.35824 3 2PX 0.00000 0.47878 0.00000 0.00000 0.00000 4 2PY 0.37552 0.00000 0.08358 -0.02445 -0.28396 5 2PZ -0.08349 0.00000 0.53915 0.13648 0.03654 6 3S 0.23630 0.00000 0.28597 0.01128 0.39569 7 3PX 0.00000 0.23043 0.00000 0.00000 0.00000 8 3PY 0.18073 0.00000 0.04023 -0.01177 -0.13667 9 3PZ -0.04398 0.00000 0.43611 0.10639 0.06104 10 4XX -0.01526 0.00000 0.00328 -0.00512 0.00109 11 4YY 0.00322 0.00000 0.00739 -0.00633 -0.01289 12 4ZZ -0.00641 0.00000 -0.03269 -0.01414 -0.01688 13 4XY 0.00000 -0.01360 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02982 0.00000 0.00000 0.00000 15 4YZ -0.02339 0.00000 -0.00521 0.00152 0.01769 16 2 H 1S 0.31195 0.00000 -0.03061 -0.05311 -0.06808 17 2S 0.17893 0.00000 -0.03219 -0.02964 -0.12401 18 3PX 0.00000 0.01311 0.00000 0.00000 0.00000 19 3PY -0.01666 0.00000 0.00488 0.00457 -0.00905 20 3PZ 0.00799 0.00000 0.01547 0.00210 0.00335 21 3 H 1S -0.02030 -0.24458 -0.10456 -0.03148 0.18317 22 2S -0.06787 -0.18168 -0.08712 -0.01357 0.06262 23 3PX 0.00277 -0.00203 -0.00682 -0.00319 0.01666 24 3PY 0.01188 -0.00874 -0.00165 -0.00251 0.00185 25 3PZ -0.00009 -0.00595 0.01367 0.00263 0.00947 26 4 H 1S -0.02030 0.24458 -0.10456 -0.03148 0.18317 27 2S -0.06787 0.18168 -0.08712 -0.01357 0.06262 28 3PX -0.00277 -0.00203 0.00682 0.00319 -0.01666 29 3PY 0.01188 0.00874 -0.00165 -0.00251 0.00185 30 3PZ -0.00009 0.00595 0.01367 0.00263 0.00947 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.00337 -0.02104 0.07616 0.07872 -0.01267 2 2S 0.08404 0.03842 0.36865 -0.95071 -0.60370 3 2PX 0.62435 0.16845 -0.24046 -0.23193 0.25601 4 2PY 0.11264 0.33911 0.29408 -0.25175 0.37578 5 2PZ -0.06589 -0.08082 -0.13494 -0.14844 0.18219 6 3S -0.16149 0.26574 -1.16757 0.28702 1.14820 7 3PX -0.28378 0.05243 -0.01032 0.16618 -0.20188 8 3PY -0.06454 -0.20517 -0.27345 -0.14697 -1.08411 9 3PZ 0.07635 -0.05095 -0.09758 0.25501 -0.23672 10 4XX 0.07745 -0.00573 0.62408 0.28078 0.19990 11 4YY -0.06542 -0.12568 0.27231 -0.18704 -0.54384 12 4ZZ -0.04083 0.20389 0.59516 0.05628 -0.31420 13 4XY 0.20175 -0.03066 -0.05354 -0.01210 -0.01896 14 4XZ 0.10206 -0.06384 0.19417 -0.08550 0.06947 15 4YZ 0.25955 -0.07586 0.03882 0.35267 0.23944 16 2 H 1S 0.10529 -0.06582 0.33078 0.25322 0.71831 17 2S -0.02716 -0.23226 -0.38549 0.29785 -0.00875 18 3PX -0.19527 -0.12209 0.06318 -0.11567 0.05561 19 3PY -0.02365 0.21546 0.35724 -0.09352 -0.22816 20 3PZ 0.14015 -0.02979 0.05857 0.42866 -0.06683 21 3 H 1S 0.23194 0.04910 -0.55516 -0.34265 -0.19335 22 2S 0.07355 -0.28546 0.38949 0.18435 -0.28846 23 3PX -0.37942 0.06175 0.10175 0.24519 0.13934 24 3PY -0.07005 0.31237 -0.64692 -0.06682 0.13515 25 3PZ 0.17203 0.53817 -0.03114 0.07338 0.29114 26 4 H 1S 0.02304 -0.27489 -0.03950 -0.32174 -0.21568 27 2S -0.17097 0.24798 -0.05032 0.19203 -0.24624 28 3PX -0.32414 -0.02552 -0.05952 -0.37041 0.28449 29 3PY 0.07565 -0.20635 0.03703 0.18082 0.03711 30 3PZ -0.04689 -0.64610 0.00080 -0.00828 0.32026 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.13155 -0.03401 -0.04326 0.02599 -0.14418 2 2S 0.03575 0.11916 0.36455 0.49827 -0.23242 3 2PX 0.49109 -0.21107 -0.49942 -0.11185 -0.20600 4 2PY 0.02066 0.16547 0.21842 0.55979 -0.02363 5 2PZ 0.17709 -0.09695 0.21020 0.45062 -0.29668 6 3S 1.81496 0.72909 -0.34778 -1.98945 2.23069 7 3PX -0.53768 0.27461 0.49629 0.17565 0.18770 8 3PY -0.13307 0.82367 -0.78255 0.31271 0.50258 9 3PZ -0.80248 -0.27863 -0.44353 0.45723 -0.29845 10 4XX -0.19915 0.41861 -0.23707 -0.46261 -0.25098 11 4YY -0.24138 0.46968 0.12959 -0.44410 -0.84330 12 4ZZ -0.34090 -0.77354 0.03830 0.06895 -0.11781 13 4XY 0.01631 -0.08898 0.07959 0.08258 -0.01169 14 4XZ -0.01689 -0.05719 0.13416 0.19126 0.09311 15 4YZ 0.19520 -0.18449 0.44140 -0.31837 -0.27593 16 2 H 1S -0.55468 -0.46017 -0.24990 -0.02019 -0.48930 17 2S 0.16855 -0.85380 0.75854 0.52738 -0.49177 18 3PX 0.03874 -0.00803 -0.15951 -0.04229 -0.08639 19 3PY 0.35625 0.77110 -0.05138 0.11433 -0.12828 20 3PZ 0.20270 -0.44579 0.00273 0.11911 0.14148 21 3 H 1S -0.46691 0.05190 -0.39033 0.86049 -0.08665 22 2S -0.42687 0.01258 0.08904 0.60596 -0.31158 23 3PX 0.19672 -0.11240 -0.67119 0.59303 -0.21918 24 3PY -0.18702 -0.15542 0.01100 -0.00854 -0.63438 25 3PZ -0.03816 0.01113 0.04989 0.08707 0.23443 26 4 H 1S -0.10437 -0.26473 -0.52215 0.77125 -0.09621 27 2S -0.59907 0.24917 0.12416 0.66749 -0.34074 28 3PX 0.58883 -0.16079 0.00927 -0.59624 -0.07277 29 3PY -0.25951 -0.24919 0.25967 0.02020 -0.42454 30 3PZ -0.15486 -0.06009 0.18672 0.14829 0.23240 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.06125 -0.05145 0.02631 -0.15075 0.11211 2 2S -0.50028 -0.86679 0.44287 0.23670 -0.36549 3 2PX -0.06481 -0.03756 0.19294 0.05482 -0.19137 4 2PY -0.13905 0.66320 0.23264 0.04238 0.39413 5 2PZ 0.37835 0.21279 -0.35550 0.44448 -0.25560 6 3S 1.82936 2.35381 -1.66752 0.67489 -0.24165 7 3PX 0.09580 0.02698 -0.35671 -0.15263 0.04283 8 3PY 1.28466 0.04386 1.00083 0.08674 -0.44977 9 3PZ -0.67009 -0.60662 0.51052 -0.47726 -0.07765 10 4XX -0.56182 -0.84486 -0.61914 -0.06166 0.36713 11 4YY -0.18907 0.51645 0.62047 -0.49266 0.46971 12 4ZZ 0.02465 -0.02435 0.15608 -0.72953 0.41150 13 4XY 0.02365 -0.01994 0.02417 -0.01426 0.03164 14 4XZ -0.00239 0.00455 -0.03234 -0.11436 0.00433 15 4YZ -0.04849 -0.25207 -0.28249 -0.41183 -0.58622 16 2 H 1S 0.25273 -0.82425 -0.55239 -0.27205 -0.51180 17 2S -2.26747 -0.36524 -0.34866 -0.16357 0.44584 18 3PX -0.02500 0.04083 0.05391 0.04770 -0.02599 19 3PY 0.21528 0.36542 0.37772 -0.43905 0.63782 20 3PZ 0.22341 -0.36669 -0.25734 0.31522 0.49314 21 3 H 1S 0.08510 0.33229 -0.17306 -0.30795 0.02142 22 2S 0.34514 -0.82214 1.23809 0.16234 -0.22988 23 3PX 0.00778 0.31919 0.30221 0.36101 -0.29086 24 3PY 0.13384 0.19326 0.18441 0.10509 0.10878 25 3PZ 0.03561 0.20426 0.50259 -0.02737 -0.06887 26 4 H 1S -0.03459 0.30057 0.29472 -0.11546 0.25858 27 2S 0.41059 -0.84917 0.99574 0.01928 -0.36014 28 3PX -0.03105 -0.44072 0.00711 -0.42969 0.17154 29 3PY 0.14001 0.23276 0.23561 0.14283 0.25239 30 3PZ 0.18091 0.32654 0.39036 -0.02874 0.08505 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.10946 -0.36457 0.09432 0.01709 -0.06644 2 2S -0.10315 1.05117 -0.12856 -0.03921 0.25790 3 2PX 0.08763 -0.05444 0.49084 0.04209 -0.12281 4 2PY -0.43370 -0.06083 0.23093 -0.25002 0.11655 5 2PZ 0.41708 -0.04123 -0.16891 -0.10544 -0.23513 6 3S -1.13164 2.08730 -0.83332 -0.14824 0.24528 7 3PX 0.00858 0.02873 0.11205 0.13280 0.22869 8 3PY 0.15781 -0.42829 -0.05461 0.23550 -0.11485 9 3PZ -0.49899 -0.09638 0.13060 -0.16446 0.10649 10 4XX 0.35248 -1.32501 0.37582 0.31091 -0.02918 11 4YY 0.00220 -1.37324 0.27671 0.03044 -0.13411 12 4ZZ 0.66844 -0.88200 0.46707 0.28925 -0.30678 13 4XY -0.14379 -0.11393 -0.43241 0.36975 -0.04552 14 4XZ -0.34764 -0.14383 -0.62706 0.69219 0.02732 15 4YZ 0.14243 0.01065 -0.11725 -0.14720 0.53831 16 2 H 1S 0.19636 0.55286 -0.22948 -0.18439 -0.06631 17 2S 0.39573 -0.21597 0.12202 -0.04682 -0.00900 18 3PX 0.04704 0.15633 0.48743 0.08717 0.29950 19 3PY -0.16909 0.15820 0.25610 0.20202 -0.40188 20 3PZ 0.26508 0.23265 -0.03107 0.05529 0.30361 21 3 H 1S 0.28938 0.18818 0.50289 -0.38242 0.28044 22 2S -0.21118 -0.59076 0.12421 0.16177 -0.32945 23 3PX 0.00424 0.07013 0.21116 -0.04014 0.08992 24 3PY 0.03079 0.24363 0.09244 0.13918 0.10787 25 3PZ 0.56514 0.11038 -0.17713 -0.00675 0.11830 26 4 H 1S -0.06099 0.05329 -1.03163 -0.31434 0.01064 27 2S 0.04967 -0.53967 0.64016 0.04719 -0.22628 28 3PX 0.09330 -0.20079 0.19749 -0.16085 0.26155 29 3PY -0.23111 0.15707 -0.33908 -0.08666 -0.03081 30 3PZ 0.36502 0.23635 -0.03544 0.14699 0.08652 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.04888 -0.01603 0.02279 0.01310 -0.01793 2 2S -0.02579 0.09077 -0.22878 -0.09761 0.08332 3 2PX -0.18680 0.07204 -0.44076 -0.01096 -0.27199 4 2PY 0.18643 0.01679 -0.05877 -0.00607 0.08007 5 2PZ -0.10160 0.00502 0.12326 0.04103 -0.04046 6 3S -0.49556 -0.02324 0.17519 0.02889 0.13187 7 3PX -0.61056 0.07522 -0.76424 1.99899 0.40248 8 3PY -0.03601 0.26658 0.02403 -0.01186 0.03456 9 3PZ 0.10042 0.05307 -0.03967 -0.00874 0.00387 10 4XX 0.40106 0.26213 0.01937 0.01282 0.12345 11 4YY -0.10288 -0.41412 -0.04453 -0.00121 -0.18059 12 4ZZ 0.32768 0.15027 0.00236 0.01525 0.03801 13 4XY 0.18823 -0.50480 0.37878 -0.49927 0.97350 14 4XZ 0.05920 -0.00080 0.54761 -0.34980 -0.46733 15 4YZ 0.25060 0.18291 0.02847 0.01991 0.03533 16 2 H 1S -0.01742 -0.20524 0.04285 0.03591 -0.04433 17 2S -0.01080 -0.02769 0.04945 0.01235 -0.09396 18 3PX -0.02067 0.07230 0.81534 0.03738 -0.35033 19 3PY 0.04023 0.01465 -0.03462 -0.01139 0.06814 20 3PZ -0.04752 -0.31711 -0.07069 -0.00333 -0.17714 21 3 H 1S -0.66587 0.18318 -0.61521 0.12318 -0.20763 22 2S 0.06825 0.09879 -0.18104 1.97636 0.29162 23 3PX -0.27621 0.17182 -0.46651 0.25770 -0.04921 24 3PY 0.26330 -0.02195 -0.32416 0.34947 0.03351 25 3PZ -0.36340 0.07000 0.02104 0.28364 -0.25747 26 4 H 1S 0.45381 -0.13539 0.72169 -0.09959 0.15810 27 2S 0.24134 -0.04725 0.15422 -1.95451 -0.37157 28 3PX -0.30040 0.20223 -0.36700 0.27891 -0.05315 29 3PY -0.37211 0.50325 0.32883 -0.37361 0.00593 30 3PZ 0.30519 -0.12018 -0.08820 -0.30347 0.22741 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30090 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51110 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10082 0.00000 0.27043 -0.10457 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10082 -0.23420 -0.13522 -0.10457 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10082 0.23420 -0.13522 -0.10457 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41434 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03266 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03266 -0.08373 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03266 0.08373 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13364 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13364 0.09862 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13364 0.09862 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02721 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63523 6 3S -0.03634 0.35434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26541 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 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 -0.00165 0.02603 0.00000 0.08074 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41434 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 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 0.03036 0.00000 0.06631 0.01594 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09862 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09862 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96718 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703119 0.337966 0.337966 0.337966 2 H 0.337966 0.487769 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487769 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487769 Mulliken charges: 1 1 N -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447387421D+01 E-N=-1.556684623452D+02 KE= 5.604584445771D+01 Symmetry A' KE= 5.342561859913D+01 Symmetry A" KE= 2.620225858581D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305686 21.960790 2 (A1)--O -0.844665 1.812553 3 (E)--O -0.450293 1.310113 4 (E)--O -0.450293 1.310113 5 (A1)--O -0.253186 1.629354 6 (A1)--V 0.079849 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653207 10 (E)--V 0.678505 1.653207 11 (A1)--V 0.714367 2.707911 12 (E)--V 0.875549 2.900595 13 (E)--V 0.875549 2.900595 14 (A1)--V 0.885551 2.592168 15 (A1)--V 1.133749 2.048008 16 (E)--V 1.418773 2.413196 17 (E)--V 1.418773 2.413196 18 (A1)--V 1.830452 2.869768 19 (A2)--V 2.093793 2.922651 20 (E)--V 2.242249 3.248057 21 (E)--V 2.242249 3.248057 22 (E)--V 2.346341 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792638 3.726854 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198494 5.751668 28 (E)--V 3.428971 5.351881 29 (E)--V 3.428971 5.351881 30 (A1)--V 3.904586 8.821340 Total kinetic energy from orbitals= 5.604584445771D+01 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RB3LYP|6-31G(d,p)|H3N1|CCL216|13-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nob)||nh3 optimisation||0,1|N,0.,0.,-0.1033463357 |H,0.0000000006,0.9371643335,0.2941503631|H,0.81160812,-0.4685821673,0 .2941503631|H,-0.8116081207,-0.4685821662,0.2941503631||Version=EM64W- G09RevD.01|State=1-A1|HF=-56.5577687|RMSD=9.140e-009|RMSF=4.854e-006|D ipole=0.,0.,0.7265184|Quadrupole=0.6351994,0.6351994,-1.2703987,0.,0., 0.|PG=C03V [C3(N1),3SGV(H1)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 13 09:34:34 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,22=-1,28=1,31=4/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\1styearlab\ChingLam_nh3_optf_pop.chk" ---------------- nh3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.1033463357 H,0,0.0000000006,0.9371643335,0.2941503631 H,0,0.81160812,-0.4685821673,0.2941503631 H,0,-0.8116081207,-0.4685821662,0.2941503631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7412 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7412 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7412 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8571 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 0.000000 0.000000 -0.103346 2 1 0 0.000000 0.937164 0.294150 3 1 0 0.811608 -0.468582 0.294150 4 1 0 -0.811608 -0.468582 0.294150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7202191 293.7202191 190.3177498 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944738742 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ccl216\Desktop\1styearlab\ChingLam_nh3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577687299 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.21D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 N 1S 0.06959 -0.10416 0.00000 1.00118 0.11595 2 2S 0.22731 0.13743 0.00000 -0.02106 -0.35902 3 2PX 0.00000 0.00000 0.47878 0.00000 0.00000 4 2PY 0.34268 0.17096 0.00000 -0.03900 0.28470 5 2PZ -0.20460 0.51920 0.00000 0.05286 -0.05826 6 3S 0.17295 0.31653 0.00000 -0.03797 -0.40345 7 3PX 0.00000 0.00000 0.23043 0.00000 0.00000 8 3PY 0.16493 0.08228 0.00000 -0.01877 0.13702 9 3PZ -0.14191 0.42359 0.00000 0.03833 -0.07831 10 4XX -0.01546 -0.00110 0.00000 -0.00541 -0.00128 11 4YY 0.00140 0.00731 0.00000 -0.00733 0.01273 12 4ZZ 0.00111 -0.03445 0.00000 -0.00878 0.01815 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00000 0.00000 15 4YZ -0.02135 -0.01065 0.00000 0.00243 -0.01773 16 2 H 1S 0.31082 0.03511 0.00000 -0.05065 0.07279 17 2S 0.18003 0.00909 0.00000 -0.02540 0.12716 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY -0.01759 0.00194 0.00000 0.00401 0.00866 20 3PZ 0.00433 0.01689 0.00000 -0.00040 -0.00385 21 3 H 1S 0.00762 -0.11615 -0.24458 -0.01614 -0.17911 22 2S -0.04519 -0.10328 -0.18168 0.00023 -0.05995 23 3PX 0.00459 -0.00699 -0.00203 -0.00226 -0.01634 24 3PY 0.01203 0.00064 -0.00874 -0.00237 -0.00164 25 3PZ -0.00305 0.01320 -0.00595 0.00044 -0.00998 26 4 H 1S 0.00762 -0.11615 0.24458 -0.01614 -0.17911 27 2S -0.04519 -0.10328 0.18168 0.00023 -0.05995 28 3PX -0.00459 0.00699 -0.00203 0.00226 0.01634 29 3PY 0.01203 0.00064 0.00874 -0.00237 -0.00164 30 3PZ -0.00305 0.01320 0.00595 0.00044 -0.00998 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.00656 -0.01797 -0.01602 0.00926 0.00355 2 2S 0.05564 0.12325 0.04403 0.23305 0.01462 3 2PX 0.43001 -0.18091 -0.35285 0.19409 0.35810 4 2PY 0.10222 0.06365 -0.08860 0.23775 0.15086 5 2PZ -0.06102 0.00630 -0.01517 -0.23867 0.03451 6 3S 0.05538 0.01643 0.08252 -0.39278 -0.04677 7 3PX 0.31145 0.68182 0.71037 0.00649 1.46659 8 3PY -0.09784 0.16231 -0.04304 0.06250 -0.26267 9 3PZ -0.04495 0.01489 0.06745 0.07027 0.02600 10 4XX -0.01182 0.18578 -0.12814 0.19974 -0.18292 11 4YY 0.09578 -0.28202 0.10512 0.07062 0.01696 12 4ZZ -0.01583 0.12891 -0.24078 0.15311 0.05241 13 4XY 0.50999 0.18139 -0.68311 -0.01244 -0.70134 14 4XZ -0.54705 -0.21475 -0.12578 0.27196 -0.51904 15 4YZ -0.03399 0.15673 0.00689 0.17411 -0.00935 16 2 H 1S -0.03440 -0.20338 0.14949 -0.35686 0.08587 17 2S -0.05152 -0.00631 0.00922 0.10908 0.15589 18 3PX -0.69965 0.26520 0.03600 -0.35908 -0.29694 19 3PY 0.10487 -0.07898 -0.10424 0.07290 0.01125 20 3PZ 0.05701 -0.29257 0.05930 0.02214 0.08054 21 3 H 1S 0.01003 0.07726 0.19134 0.10747 0.79881 22 2S 0.42509 0.32599 0.21074 -0.07589 0.77279 23 3PX 0.00474 0.06513 -0.08529 -0.43143 0.75544 24 3PY 0.43905 0.52615 0.32991 -0.05540 0.14858 25 3PZ -0.27069 0.07409 0.04303 0.54931 0.44089 26 4 H 1S -0.13253 -0.01305 -0.03810 0.07279 -0.57540 27 2S -0.45136 -0.41515 -0.39586 -0.04100 -0.93716 28 3PX 0.04563 0.13966 -0.19146 -0.19068 0.76122 29 3PY -0.53581 -0.36014 -0.42713 -0.01210 -0.26794 30 3PZ 0.26768 -0.16648 -0.01434 -0.35987 -0.45112 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.03871 0.04659 -0.10389 -0.09844 0.05412 2 2S 0.49791 -0.04752 0.77252 0.09216 0.02881 3 2PX -0.05232 0.13561 0.17771 0.05196 0.06919 4 2PY -0.27875 0.19220 0.17546 -0.06297 0.46479 5 2PZ -0.35668 0.00345 -0.68929 0.18904 -0.21771 6 3S -0.32006 -0.33556 0.01078 0.99527 0.12072 7 3PX -0.01801 0.19478 -0.05041 0.18534 -0.26720 8 3PY -0.05194 -0.13319 0.51869 0.18084 -0.33094 9 3PZ 0.33778 -0.21931 0.38495 -0.66183 -0.12166 10 4XX 0.02741 0.57977 -0.45225 0.30884 0.06320 11 4YY -0.22930 0.00507 0.57078 0.02668 0.28366 12 4ZZ -0.04588 0.00464 -0.23298 -0.45587 0.63940 13 4XY 0.15461 -0.40778 -0.29569 -0.12612 -0.04369 14 4XZ 0.16179 -0.44145 -0.17199 -0.03687 0.08262 15 4YZ -0.23106 -0.47767 -0.09646 -0.24906 -0.42186 16 2 H 1S 0.61226 -0.34945 -0.62115 -0.72814 -0.47394 17 2S -0.18676 0.21181 -0.60727 0.12938 0.39941 18 3PX -0.15789 0.04740 0.18968 -0.10310 0.25915 19 3PY 0.32158 0.23279 0.41136 0.40568 0.80911 20 3PZ -0.25669 -0.01960 -0.28205 0.01792 -0.02799 21 3 H 1S -0.10316 -0.05966 -0.10692 -0.36635 0.14152 22 2S -0.14065 0.49077 0.42432 -0.18374 -0.60173 23 3PX 0.00534 -0.17798 0.05644 0.36872 -0.14134 24 3PY 0.04593 0.02539 0.17236 -0.07529 -0.34318 25 3PZ 0.29610 0.12388 -0.17929 -0.11113 -0.15915 26 4 H 1S -0.03458 -0.35788 -0.23566 -0.60856 0.35950 27 2S 0.15139 -0.05207 0.12315 -0.29565 -0.57687 28 3PX -0.00734 0.40333 0.35754 -0.25199 0.05632 29 3PY 0.00359 -0.02203 0.20381 -0.10022 -0.38246 30 3PZ 0.14505 0.03438 -0.07134 -0.27620 -0.10980 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.00743 -0.08438 -0.04826 -0.18521 0.20169 2 2S -0.44211 1.17832 -0.56007 0.06561 -0.27326 3 2PX 0.07901 -0.01081 -0.01230 -0.10640 -0.04838 4 2PY -0.18791 0.29707 0.65159 -0.25336 0.22295 5 2PZ 0.17283 0.11854 0.18855 -0.11840 -0.03089 6 3S 1.36727 -2.21661 1.56051 1.82225 -2.19980 7 3PX -0.12159 -0.07758 0.04509 0.18393 -0.00707 8 3PY 1.94288 0.79909 0.28706 -0.13484 0.16003 9 3PZ -0.50467 0.72415 -0.55645 -0.50152 0.63040 10 4XX -0.11380 -0.73688 -0.87452 -0.63761 0.12729 11 4YY 0.16623 -0.55635 0.58573 -0.92716 0.59499 12 4ZZ 0.07965 -0.24956 -0.30009 0.05343 0.58711 13 4XY -0.09264 0.06806 0.07011 -0.05935 -0.10794 14 4XZ -0.20916 0.10517 0.24694 -0.19551 -0.43272 15 4YZ -0.34829 -0.52862 -0.21850 0.40226 0.21174 16 2 H 1S -0.18958 -0.22322 -0.87976 0.03049 0.12987 17 2S -2.27644 0.33861 -0.29024 -0.14842 0.34976 18 3PX -0.03995 0.02489 0.05387 0.02759 -0.05960 19 3PY 0.31161 -0.08022 0.51105 -0.15491 0.48177 20 3PZ -0.24074 0.01138 -0.37930 0.26628 -0.22313 21 3 H 1S 0.13375 0.55262 0.25993 -0.50477 0.13324 22 2S 0.35169 0.97216 -0.27064 -0.08262 0.82081 23 3PX 0.28872 0.56958 0.15008 -0.23908 0.26838 24 3PY -0.27517 -0.08132 0.27709 -0.24966 0.27098 25 3PZ 0.20367 0.13431 0.46834 0.36231 0.11007 26 4 H 1S 0.23214 0.64857 0.24270 -0.67800 0.16601 27 2S 0.28575 1.05356 -0.24742 -0.15472 0.73797 28 3PX -0.11250 -0.61663 -0.14147 0.11204 -0.27006 29 3PY -0.27091 -0.07937 0.23123 -0.22608 0.29723 30 3PZ 0.06820 0.20951 0.61048 0.34491 -0.02019 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.07444 -0.08286 -0.31903 -0.01206 0.17319 2 2S 0.43395 -0.04654 0.44529 -1.01743 -0.14884 3 2PX -0.02848 0.64871 0.05845 -0.12090 0.24458 4 2PY 0.10967 0.03986 0.18541 0.31861 0.21026 5 2PZ -0.00395 -0.00473 0.49707 -0.43730 0.17163 6 3S 0.47439 0.88727 2.69022 1.87127 -1.94987 7 3PX 0.22076 -0.77168 -0.06148 0.32129 0.00923 8 3PY 0.17641 -0.48290 -0.24406 0.09547 -0.05925 9 3PZ -0.11534 0.00929 -0.52403 0.34966 -0.11932 10 4XX 0.15773 0.14070 -1.44442 0.06760 0.46155 11 4YY -0.15615 -0.74044 -1.16439 -0.42269 0.42873 12 4ZZ -0.61620 -0.45702 -0.80324 -0.19913 1.00309 13 4XY 0.03971 -0.33835 -0.03971 0.02439 -0.17712 14 4XZ 0.27166 0.04416 -0.09783 0.06102 0.27856 15 4YZ 0.30556 0.44149 -0.18523 -0.35579 -0.11390 16 2 H 1S 0.34889 0.42974 0.38946 -0.09785 0.29113 17 2S -0.82542 0.16773 -0.73357 -0.62730 -0.38798 18 3PX 0.06136 0.31324 -0.00658 -0.04340 0.19846 19 3PY 0.47317 -0.29133 0.06897 0.11707 0.12919 20 3PZ -0.19997 0.09207 0.29767 0.19197 0.28264 21 3 H 1S -0.19499 -0.25713 0.36411 0.10507 -0.21862 22 2S 0.43757 -0.21885 -0.60349 -0.07700 0.84206 23 3PX -0.33371 0.47792 0.14532 0.25286 0.17953 24 3PY -0.17157 0.03142 0.47828 -0.00879 0.28518 25 3PZ -0.23521 0.18514 0.12788 -0.10629 0.19396 26 4 H 1S -0.41553 0.20458 0.39249 -0.17162 -0.37237 27 2S 0.39019 -0.51258 -0.64102 -0.13859 0.62315 28 3PX 0.13390 0.24458 -0.27285 -0.41467 -0.09000 29 3PY -0.20428 -0.21016 0.46111 0.00841 0.03770 30 3PZ -0.22173 0.04883 -0.04955 -0.05356 0.08635 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.04232 0.00221 0.00484 0.02245 -0.00214 2 2S -0.27184 0.30906 -0.06686 -0.03323 0.00289 3 2PX 0.18858 -0.38832 -0.06284 0.54454 0.51966 4 2PY -0.58497 0.01385 0.04779 -0.41308 0.08172 5 2PZ -0.10649 -0.07771 -0.10076 0.00784 -0.00231 6 3S -0.06590 -0.46746 0.05594 -0.29366 0.04012 7 3PX -0.33557 0.26588 -0.27880 0.71530 -1.11808 8 3PY 0.78300 0.10542 -0.14062 0.36040 -0.05065 9 3PZ 0.08103 -0.14309 -0.07196 0.15844 -0.01192 10 4XX -0.16328 0.30169 -0.01399 -0.05040 -0.00192 11 4YY 0.07171 -0.22973 0.41193 0.02502 0.01092 12 4ZZ 0.19806 0.10228 -0.32011 -0.03478 -0.01240 13 4XY 0.00244 0.09274 0.38435 -0.34541 -0.23180 14 4XZ 0.32480 -0.13476 -0.09854 -0.33080 -0.29999 15 4YZ -0.16727 0.17640 -0.20157 0.00550 0.00276 16 2 H 1S -0.32037 0.05908 -0.03977 0.12972 -0.04514 17 2S 0.04083 -0.05069 -0.05313 0.10727 0.00749 18 3PX -0.03111 -0.02430 0.29379 0.33310 0.05790 19 3PY 0.17773 0.20034 0.10728 -0.11385 0.00459 20 3PZ 0.37422 0.59706 0.33782 0.07546 -0.00887 21 3 H 1S -0.14178 0.25229 -0.42408 0.90755 0.68947 22 2S 0.23195 -0.20501 0.03070 0.44856 -1.67016 23 3PX -0.06676 -0.00724 -0.06063 0.05321 0.11030 24 3PY 0.23993 -0.14128 0.00483 0.14227 0.15138 25 3PZ 0.01634 -0.03246 0.27591 0.18706 -0.00370 26 4 H 1S 0.24029 0.13438 0.12314 -0.49595 -0.67787 27 2S 0.35121 -0.03527 0.13877 -0.47658 1.64314 28 3PX 0.32282 0.08257 -0.05897 -0.05300 0.14017 29 3PY -0.05395 0.06360 -0.15983 -0.10648 -0.17218 30 3PZ -0.10106 0.47360 -0.21640 -0.06603 -0.01660 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63523 6 3S -0.21146 0.45692 0.00000 0.00000 0.30090 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51110 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10082 0.00000 0.27043 -0.10457 17 2S 0.00179 -0.00590 0.00000 0.20088 -0.08174 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10082 -0.23420 -0.13522 -0.10457 22 2S 0.00179 -0.00590 -0.17397 -0.10044 -0.08174 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10082 0.23420 -0.13522 -0.10457 27 2S 0.00179 -0.00590 0.17397 -0.10044 -0.08174 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27935 0.00000 0.00000 0.41434 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03541 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01375 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01375 0.00000 0.00070 16 2 H 1S 0.07485 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03266 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07485 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03266 -0.08373 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07485 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03266 0.08373 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00021 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00021 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13364 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13364 0.09862 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.13364 0.09862 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02721 0.39979 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63523 6 3S -0.03634 0.35434 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26541 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 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 -0.00165 0.02603 0.00000 0.08074 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41434 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 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 0.03036 0.00000 0.06631 0.01594 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01594 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09862 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09862 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21141 27 2S 0.08797 0.09862 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75594 4 2PY 0.75594 5 2PZ 0.96718 6 3S 0.90997 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77846 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703119 0.337966 0.337966 0.337966 2 H 0.337966 0.487768 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487768 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487768 Mulliken charges: 1 1 N -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391024 2 H 0.130341 3 H 0.130341 4 H 0.130341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447387421D+01 E-N=-1.556684623718D+02 KE= 5.604584446778D+01 Symmetry A' KE= 5.342561861131D+01 Symmetry A" KE= 2.620225856474D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305686 21.960790 2 (A1)--O -0.844665 1.812553 3 (E)--O -0.450293 1.310113 4 (E)--O -0.450293 1.310113 5 (A1)--O -0.253186 1.629354 6 (A1)--V 0.079849 1.024127 7 (E)--V 0.169224 1.055090 8 (E)--V 0.169224 1.055090 9 (E)--V 0.678505 1.653207 10 (E)--V 0.678505 1.653207 11 (A1)--V 0.714367 2.707911 12 (E)--V 0.875549 2.900595 13 (E)--V 0.875549 2.900595 14 (A1)--V 0.885551 2.592168 15 (A1)--V 1.133749 2.048008 16 (E)--V 1.418773 2.413196 17 (E)--V 1.418773 2.413196 18 (A1)--V 1.830452 2.869768 19 (A2)--V 2.093793 2.922651 20 (E)--V 2.242249 3.248057 21 (E)--V 2.242249 3.248057 22 (E)--V 2.346341 3.392861 23 (E)--V 2.346341 3.392861 24 (A1)--V 2.792638 3.726854 25 (E)--V 2.950648 3.924493 26 (E)--V 2.950648 3.924493 27 (A1)--V 3.198494 5.751668 28 (E)--V 3.428971 5.351881 29 (E)--V 3.428971 5.351881 30 (A1)--V 3.904586 8.821340 Total kinetic energy from orbitals= 5.604584446778D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.117 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0473 -0.0023 -0.0018 1.9224 7.7017 7.7020 Low frequencies --- 1089.5366 1693.9474 1693.9474 Diagonal vibrational polarizability: 0.1276755 0.1276760 3.2981628 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 A1 E E Frequencies -- 1089.5366 1693.9474 1693.9474 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.7996 1.7996 IR Inten -- 145.3814 13.5533 13.5533 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.2932 3589.8170 3589.8170 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2510 8.2634 8.2634 IR Inten -- 1.0608 0.2711 0.2711 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -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 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14442 6.14442 9.48278 X 0.06936 0.99759 0.00000 Y 0.99759 -0.06936 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09633 14.09633 9.13380 Rotational constants (GHZ): 293.72022 293.72022 190.31775 Zero-point vibrational energy 90427.9 (Joules/Mol) 21.61278 (Kcal/Mol) Vibrational temperatures: 1567.60 2437.21 2437.21 4980.02 5164.94 (Kelvin) 5164.94 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285150D-07 -7.544926 -17.372835 Total V=0 0.198304D+09 8.297331 19.105311 Vib (Bot) 0.144629D-15 -15.839746 -36.472362 Vib (V=0) 0.100580D+01 0.002512 0.005784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713960D+02 1.853674 4.268242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000014102 2 1 0.000000000 -0.000002423 -0.000004701 3 1 -0.000002098 0.000001212 -0.000004701 4 1 0.000002098 0.000001212 -0.000004701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014102 RMS 0.000004854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004360 RMS 0.000003804 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44950 R2 -0.00256 0.44950 R3 -0.00256 -0.00256 0.44950 A1 0.00871 0.00871 -0.00722 0.05336 A2 0.02141 -0.00142 0.02398 -0.04150 0.14023 A3 -0.00142 0.02141 0.02398 -0.04150 -0.02109 D1 -0.01807 -0.01807 -0.01191 -0.02514 -0.00319 A3 D1 A3 0.14023 D1 -0.00319 0.03080 ITU= 0 Eigenvalues --- 0.04541 0.15060 0.15954 0.44969 0.45385 Eigenvalues --- 0.45404 Angle between quadratic step and forces= 37.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.30D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R2 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R3 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A2 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A3 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.986285D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RB3LYP|6-31G(d,p)|H3N1|CCL216|13-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||nh3 optimisation||0,1|N,0.,0.,-0.1033463357|H,0.000000000 6,0.9371643335,0.2941503631|H,0.81160812,-0.4685821673,0.2941503631|H, -0.8116081207,-0.4685821662,0.2941503631||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-56.5577687|RMSD=4.924e-010|RMSF=4.854e-006|ZeroPoint=0.034 4422|Thermal=0.037305|Dipole=0.,0.,0.7265184|DipoleDeriv=-0.3088562,0. ,0.,0.,-0.3088575,-0.0000009,0.,-0.0000014,-0.5553577,0.1613294,0.,0., 0.,0.0445758,-0.093783,0.,-0.1861546,0.1851192,0.0737638,0.0505561,-0. 0812189,0.050556,0.1321409,0.0468918,-0.161215,0.0930776,0.1851192,0.0 737638,-0.0505561,0.0812189,-0.050556,0.1321409,0.0468918,0.161215,0.0 930776,0.1851192|Polar=9.8264558,0.,9.8264509,0.,-0.0000052,6.0681364| PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63154874,0.,0.63154885,0.,0.00000 006,0.22817151,-0.06038361,0.,0.,0.05982673,0.,-0.36064906,-0.11894853 ,0.,0.39658030,0.,-0.17857223,-0.07605719,0.,0.14162491,0.07584615,-0. 28558263,0.13001868,-0.10301246,0.00027845,-0.00278048,-0.00242642,0.3 1239190,0.13001873,-0.13544993,0.05947425,0.03438013,-0.01796562,0.018 47366,-0.14581857,0.14401512,-0.15464806,0.08928610,-0.07605718,0.0147 8545,-0.01133817,0.00010552,0.12265077,-0.07081245,0.07584615,-0.28558 263,-0.13001868,0.10301246,0.00027845,0.00278048,0.00242642,-0.0270876 6,-0.01858031,0.01721187,0.31239190,-0.13001873,-0.13544993,0.05947425 ,-0.03438013,-0.01796562,0.01847366,0.01858031,0.00940048,-0.00713549, 0.14581857,0.14401512,0.15464806,0.08928610,-0.07605718,-0.01478545,-0 .01133817,0.00010552,-0.01721187,-0.00713549,0.00010552,-0.12265077,-0 .07081245,0.07584615||0.,0.,-0.00001410,0.,0.00000242,0.00000470,0.000 00210,-0.00000121,0.00000470,-0.00000210,-0.00000121,0.00000470|||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 13 09:34:42 2017.