Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 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 0.60280 -0.77008 0.00000 -0.19336 -0.20080 2 2S 0.08159 0.03984 0.00000 -0.02357 0.46473 3 2PX 0.00000 0.00000 0.44473 0.00000 0.00000 4 2PY 0.33610 0.24940 0.00000 0.13110 -0.07374 5 2PZ -0.03918 -0.16391 0.00000 0.50073 0.15726 6 3S 0.05936 0.02047 0.00000 0.13945 0.58765 7 3PX 0.00000 0.00000 0.25080 0.00000 0.00000 8 3PY 0.18954 0.14065 0.00000 0.07393 -0.04159 9 3PZ -0.02743 -0.12619 0.00000 0.38743 0.13697 10 4XX -0.01364 -0.00059 0.00000 -0.00197 -0.00097 11 4YY 0.00308 0.01182 0.00000 0.00455 -0.00464 12 4ZZ -0.00541 0.01086 0.00000 -0.02050 -0.02439 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 -0.01743 -0.01293 0.00000 -0.00680 0.00382 16 2 H 1S 0.21720 0.19421 0.00000 -0.03429 0.00973 17 2S 0.21246 0.19371 0.00000 -0.05142 -0.07178 18 3PX 0.00000 0.00000 0.00780 0.00000 0.00000 19 3PY -0.01230 -0.01152 0.00000 0.00403 -0.00748 20 3PZ 0.00462 0.00129 0.00000 0.01021 0.00731 21 3 H 1S -0.07905 -0.02562 -0.22632 -0.14984 0.07473 22 2S -0.08901 -0.02999 -0.23031 -0.16901 -0.00564 23 3PX -0.00498 -0.00162 -0.00804 -0.00959 0.00991 24 3PY 0.00302 0.00344 -0.00915 -0.00324 0.00443 25 3PZ -0.00219 -0.00377 -0.00520 0.00755 0.00881 26 4 H 1S -0.07905 -0.02562 0.22632 -0.14984 0.07473 27 2S -0.08901 -0.02999 0.23031 -0.16901 -0.00564 28 3PX 0.00498 0.00162 -0.00804 0.00959 -0.00991 29 3PY 0.00302 0.00344 0.00915 -0.00324 0.00443 30 3PZ -0.00219 -0.00377 0.00520 0.00755 0.00881 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.00479 -0.02571 0.05419 0.05037 -0.01730 2 2S -0.07247 0.15270 -0.17057 -0.43735 0.08074 3 2PX -0.07930 -0.50111 -0.17369 0.29911 0.27532 4 2PY 0.06664 -0.03438 -0.40804 0.17584 -0.55130 5 2PZ -0.04785 0.08662 0.16120 -0.19101 0.42866 6 3S 0.08874 -0.00628 -0.15102 0.23389 0.02445 7 3PX -0.26869 1.46796 0.07536 0.18624 -0.18017 8 3PY 0.00145 0.02789 -0.09711 -0.12284 -0.02138 9 3PZ 0.08120 -0.16768 0.04105 0.20949 -0.21555 10 4XX -0.01651 -0.01836 -0.07306 0.13400 -0.22923 11 4YY -0.02470 -0.02464 0.19957 0.15050 -0.26373 12 4ZZ -0.03433 -0.00035 -0.26101 -0.04262 0.09090 13 4XY -0.53055 -0.23004 0.04753 -0.58677 -0.16154 14 4XZ 0.14787 -0.28314 -0.05104 -0.28744 -0.15997 15 4YZ 0.01889 0.04855 -0.11833 -0.05696 0.09876 16 2 H 1S -0.01623 -0.03472 0.36283 -0.00645 0.17759 17 2S -0.00881 -0.02417 0.22989 -0.03324 0.39037 18 3PX 0.72640 -0.13287 -0.01402 0.12077 0.05279 19 3PY -0.01371 0.05877 -0.22305 -0.03345 -0.20028 20 3PZ 0.04333 -0.01159 0.63336 0.03945 -0.24482 21 3 H 1S -0.15269 0.47613 0.10262 0.69600 0.08870 22 2S 0.02313 0.34838 -0.07130 -0.32278 -0.15128 23 3PX 0.09618 0.05803 -0.00817 0.34451 0.14776 24 3PY 0.17280 0.34991 0.05423 -0.07360 0.26432 25 3PZ -0.16720 -0.18814 0.06699 0.33111 -0.15597 26 4 H 1S 0.28623 -0.57948 0.10922 -0.65106 -0.14670 27 2S -0.01894 -0.41064 0.03866 0.29761 0.03096 28 3PX 0.15636 0.06614 -0.20329 0.36089 0.31567 29 3PY -0.14608 -0.39949 -0.04721 0.07082 0.18910 30 3PZ 0.20360 0.18135 0.00718 -0.22588 -0.13904 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.01914 0.00039 -0.17502 -0.07073 -0.02157 2 2S -0.02170 0.73278 -0.30630 0.22373 0.47192 3 2PX -0.22302 0.30638 -0.15010 0.19506 -0.05727 4 2PY 0.28670 0.39535 0.08895 -0.26353 -0.06821 5 2PZ 0.34220 0.52125 -0.03981 -0.28485 -0.13959 6 3S 0.40200 -1.22734 2.21805 0.64370 -0.82120 7 3PX 0.06671 -0.19554 0.09191 -0.09382 0.03759 8 3PY 0.09725 -0.22502 0.11378 0.22981 0.03632 9 3PZ 0.03284 -0.41817 -0.05787 0.26143 0.20676 10 4XX -0.09028 -0.09652 -0.92312 -0.31728 0.09514 11 4YY -0.63843 0.03496 -0.66906 -0.32055 0.27181 12 4ZZ -0.28385 0.22018 -0.49969 0.03809 -0.38352 13 4XY -0.05610 -0.08378 0.05250 0.06024 -0.05286 14 4XZ -0.09604 -0.20012 0.03822 -0.09885 -0.05888 15 4YZ 0.04059 0.17572 0.25479 0.15209 0.27104 16 2 H 1S 0.14856 0.19359 -0.13317 0.04642 -0.82108 17 2S -0.07198 -0.07855 -0.47229 -0.13311 0.91458 18 3PX -0.19677 0.13839 -0.06914 0.20338 -0.09161 19 3PY -0.01827 -0.09699 -0.13365 -0.22628 -0.21921 20 3PZ -0.04644 0.34698 0.13961 0.03272 0.16650 21 3 H 1S 0.47076 0.01757 -0.32332 0.59740 0.02159 22 2S -0.04866 0.36076 -0.03710 -0.52547 0.12388 23 3PX -0.09154 0.20600 0.29692 -0.24456 -0.15738 24 3PY 0.04212 -0.00168 0.03712 -0.28610 0.14429 25 3PZ 0.00342 -0.05080 -0.19960 -0.26642 -0.16661 26 4 H 1S 0.44487 -0.07365 -0.26533 0.42475 0.04703 27 2S 0.11291 0.28368 0.01191 -0.60283 0.08403 28 3PX -0.15767 -0.12260 -0.15144 -0.15914 0.22639 29 3PY 0.17523 0.04537 0.02856 -0.12111 0.27474 30 3PZ 0.09379 -0.06143 -0.20317 -0.17876 -0.12369 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.24488 -0.01197 -0.01263 -0.04974 -0.04858 2 2S 0.98547 -0.01536 0.32481 0.16521 -0.80411 3 2PX 0.21387 0.06106 0.11665 -0.19582 0.23651 4 2PY -0.16882 -0.12488 -0.25950 -0.16193 0.19713 5 2PZ 0.03875 -0.05192 -0.28118 0.09333 0.23416 6 3S 0.72150 0.18303 -0.48217 0.32209 2.05544 7 3PX -0.11204 -0.04892 -0.07498 0.07204 -0.12707 8 3PY 0.03108 -0.04210 0.52969 -0.05198 -0.77091 9 3PZ -0.12386 -0.00485 0.38725 -0.27902 -0.70237 10 4XX -0.53413 0.76265 0.30137 0.16538 0.25146 11 4YY -1.18492 -0.14464 -0.36162 -0.39112 -0.15524 12 4ZZ -0.73429 -0.41875 -0.11263 0.00961 -0.45863 13 4XY -0.05608 -0.06671 -0.00504 -0.05410 0.03799 14 4XZ 0.00162 0.05440 -0.05378 0.04116 0.02438 15 4YZ -0.09973 0.31970 -0.09983 0.31727 0.36018 16 2 H 1S -0.31405 0.32662 0.53394 0.30377 0.03108 17 2S 0.46998 -0.15187 -0.83002 -0.34985 -0.11781 18 3PX 0.06240 -0.03892 0.04628 -0.18616 0.02527 19 3PY -0.17733 0.33139 -0.26442 -0.58053 -0.25852 20 3PZ 0.15977 0.03594 0.07502 0.12283 0.01821 21 3 H 1S -0.08222 -0.11740 -0.30921 -0.07801 -0.17921 22 2S -0.01336 -0.15857 0.70436 -0.25077 -0.75572 23 3PX 0.23513 0.16225 -0.14504 -0.17734 -0.36277 24 3PY -0.21076 -0.22984 0.21020 -0.25053 0.14564 25 3PZ 0.30480 -0.30190 -0.16689 0.15151 0.04011 26 4 H 1S -0.14784 -0.11098 -0.37331 -0.04452 -0.09343 27 2S -0.08873 -0.09652 0.63416 0.00060 -1.00543 28 3PX -0.21613 0.12276 -0.17231 0.61964 0.06488 29 3PY -0.16749 -0.29917 0.27308 -0.33323 0.06426 30 3PZ 0.34427 -0.38087 0.00044 0.02977 0.16304 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.09067 -0.08658 0.01956 -0.04231 0.29710 2 2S 0.31145 0.26561 -0.28205 0.94194 -0.61423 3 2PX 0.07331 0.03955 0.00519 -0.07241 0.11711 4 2PY -0.21241 -0.22526 -0.07969 0.33327 -0.22722 5 2PZ -0.06740 0.19143 -0.02510 -0.29347 -0.00009 6 3S 0.48129 0.71505 0.37854 -0.98664 -2.11496 7 3PX 0.02009 -0.07379 -0.00949 0.08074 -0.01467 8 3PY 0.68063 1.14545 0.09516 -1.01667 0.48362 9 3PZ -0.03881 -0.32845 -0.28324 0.61281 0.37976 10 4XX -0.67877 -0.39252 0.13782 -0.25264 0.78782 11 4YY 0.11560 0.15100 -0.30975 -0.37631 0.53284 12 4ZZ -0.29339 -0.49851 0.60363 -0.04959 1.02545 13 4XY 0.02509 -0.04324 -0.01670 0.02998 -0.00526 14 4XZ 0.01065 0.16609 0.06581 0.33928 0.21262 15 4YZ 0.48087 -0.38670 -0.10942 0.22463 0.36127 16 2 H 1S 0.29388 -0.21178 -0.14565 0.50920 -0.11093 17 2S -0.78765 -1.00488 -0.11923 0.66207 0.41275 18 3PX 0.04639 -0.08447 -0.06384 -0.07944 -0.05608 19 3PY 0.44510 0.10144 0.34102 -0.41409 -0.35560 20 3PZ -0.10601 -0.21657 0.59131 0.02235 -0.03777 21 3 H 1S 0.02042 0.37749 0.12248 0.26545 0.06645 22 2S 0.27073 -0.25297 -0.40327 -0.26598 0.59252 23 3PX -0.06049 0.50684 0.02114 0.23574 0.29183 24 3PY 0.08219 0.14834 0.19834 0.33787 -0.03371 25 3PZ 0.38708 0.05660 0.11172 0.01323 0.12193 26 4 H 1S 0.01024 0.30803 0.08110 0.17624 0.03809 27 2S 0.13540 0.00811 -0.27453 -0.08734 0.52172 28 3PX 0.08646 -0.22058 0.19585 -0.10352 -0.35333 29 3PY 0.14750 0.03783 0.15526 0.31222 -0.09253 30 3PZ 0.33213 0.01810 0.02633 -0.03147 0.18495 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.02492 0.01708 0.02436 -0.01370 -0.03081 2 2S -0.11686 -0.08975 -0.09759 0.12036 0.14394 3 2PX 0.39865 -0.02642 -0.02187 0.34988 -0.41093 4 2PY 0.04331 0.01136 0.06463 0.08137 -0.11515 5 2PZ 0.14682 -0.03110 0.07076 -0.11949 0.20494 6 3S 0.38097 0.03048 -0.09148 -0.09282 0.03700 7 3PX -0.11290 1.16268 0.01475 -0.01068 0.56123 8 3PY 0.02624 0.00467 0.02461 0.03511 0.08986 9 3PZ -0.12242 0.11094 0.02471 0.21105 -0.24959 10 4XX -0.14036 0.00873 0.19478 -0.10246 0.01512 11 4YY 0.00564 -0.02133 -0.08605 -0.07983 -0.14075 12 4ZZ -0.17309 -0.01743 -0.08188 -0.05277 -0.02448 13 4XY 0.06245 -0.20961 0.70821 -0.02872 -0.18863 14 4XZ 0.72039 -0.14018 -0.03037 -0.23784 0.33024 15 4YZ -0.13987 -0.08928 0.00669 0.00474 0.06988 16 2 H 1S -0.06560 0.07596 -0.04057 -0.07328 -0.05489 17 2S -0.05117 -0.03272 0.06295 0.07507 -0.00569 18 3PX -0.04521 -0.09819 0.47725 -0.11234 0.27988 19 3PY 0.11591 -0.05876 -0.09093 -0.01628 -0.04169 20 3PZ 0.11714 0.03720 0.00962 -0.02462 -0.06749 21 3 H 1S 0.11732 -0.30457 0.09467 0.05577 -0.06056 22 2S 0.08301 1.40939 -0.02312 0.21638 0.18417 23 3PX -0.30258 0.41681 0.07293 -0.00871 -0.26020 24 3PY -0.07792 0.06149 0.05026 0.64512 -0.03722 25 3PZ -0.16630 0.16634 -0.00538 0.28140 0.46786 26 4 H 1S -0.14029 0.50385 0.01586 0.08759 -0.12184 27 2S 0.10070 -1.42611 0.17675 -0.03575 -0.16441 28 3PX 0.12351 0.38357 0.11867 0.02728 -0.23714 29 3PY -0.07417 -0.02672 0.02983 -0.59219 0.09482 30 3PZ -0.02349 -0.18624 0.04966 -0.31214 -0.54300 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=-8.71301000D-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): 293.7202192 293.7202192 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=-5.785196D-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): 293.7202192 293.7202192 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 -0.11949 -0.09485 0.00000 1.00405 -0.01054 2 2S -0.07530 0.19722 0.00000 -0.04719 0.39128 3 2PX 0.00000 0.00000 0.47878 0.00000 0.00000 4 2PY -0.24307 0.34774 0.00000 0.00159 -0.22186 5 2PZ 0.44633 0.33608 0.00000 0.06321 0.03822 6 3S 0.06786 0.32065 0.00000 -0.06245 0.42778 7 3PX 0.00000 0.00000 0.23043 0.00000 0.00000 8 3PY -0.11699 0.16736 0.00000 0.00077 -0.10678 9 3PZ 0.34697 0.28388 0.00000 0.04419 0.06513 10 4XX 0.01272 -0.00850 0.00000 -0.00581 -0.00187 11 4YY 0.00075 0.00862 0.00000 -0.00573 -0.01279 12 4ZZ -0.02098 -0.02684 0.00000 -0.00824 -0.01914 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 0.01514 -0.02166 0.00000 -0.00010 0.01382 16 2 H 1S -0.25667 0.19482 0.00000 -0.03659 -0.02317 17 2S -0.16578 0.11132 0.00000 -0.00934 -0.09667 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.01482 -0.00645 0.00000 0.00461 -0.01104 20 3PZ 0.00542 0.01632 0.00000 -0.00006 0.00481 21 3 H 1S -0.04160 -0.11286 -0.24458 -0.03800 0.17314 22 2S -0.00603 -0.11723 -0.18168 -0.01038 0.04914 23 3PX -0.00528 -0.00521 -0.00203 -0.00404 0.01645 24 3PY -0.00970 0.00651 -0.00874 -0.00229 0.00342 25 3PZ 0.01065 0.00883 -0.00595 -0.00010 0.00959 26 4 H 1S -0.04160 -0.11286 0.24458 -0.03800 0.17314 27 2S -0.00603 -0.11723 0.18168 -0.01038 0.04914 28 3PX 0.00528 0.00521 -0.00203 0.00404 -0.01645 29 3PY -0.00970 0.00651 0.00874 -0.00229 0.00342 30 3PZ 0.01065 0.00883 0.00595 -0.00010 0.00959 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.00693 -0.00249 0.02544 -0.02405 0.07541 2 2S 0.02072 -0.03444 -0.09112 0.14382 -0.30876 3 2PX 0.55497 0.23419 0.93216 0.42254 0.21707 4 2PY 0.13489 0.09865 0.00936 0.12196 -0.10378 5 2PZ -0.00472 -0.02573 0.05572 -0.05018 0.11681 6 3S 0.06555 0.23662 -0.07614 0.06482 -0.47525 7 3PX 0.02725 -0.43213 0.06817 -0.18397 0.07138 8 3PY -0.23637 -0.15766 0.09874 0.26325 0.03421 9 3PZ -0.00957 -0.10598 -0.08932 -0.06526 0.17237 10 4XX 0.04646 0.06946 0.03707 0.15831 0.22698 11 4YY -0.07034 0.06986 0.19123 -0.23090 -0.19310 12 4ZZ 0.05954 0.01663 -0.05700 0.30775 0.32765 13 4XY -0.42102 0.44183 -0.87865 0.21367 0.11297 14 4XZ -0.01332 0.37006 -0.46835 -0.05418 -0.00871 15 4YZ 0.07031 -0.04048 -0.09184 0.11950 0.24078 16 2 H 1S 0.03437 -0.03311 -0.02023 -0.30689 0.16484 17 2S 0.06707 -0.03471 -0.13051 -0.22821 0.19563 18 3PX -0.57714 0.21291 0.34621 -0.22880 0.49182 19 3PY -0.02994 0.11367 0.10937 0.09968 -0.30603 20 3PZ -0.07662 0.00899 0.08194 -0.31126 -0.02402 21 3 H 1S 0.29314 -0.38618 0.88362 -0.00052 0.29825 22 2S -0.26230 0.11550 0.05144 0.07567 -0.00705 23 3PX 0.01581 -0.61090 0.44000 0.25080 0.12442 24 3PY 0.32938 -0.10537 0.06701 -0.04714 0.44694 25 3PZ 0.39242 -0.10423 0.05045 -0.00958 0.26484 26 4 H 1S -0.38644 0.25326 -0.96230 -0.18081 -0.04372 27 2S 0.07064 -0.39116 0.26388 -0.03540 0.17459 28 3PX -0.02350 -0.59987 0.53529 0.22523 0.08869 29 3PY -0.33717 0.03401 -0.18120 0.37998 -0.34335 30 3PZ -0.43382 0.04685 -0.06924 -0.00583 -0.33983 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.08509 0.00497 -0.03601 -0.06355 0.19703 2 2S 0.60398 0.58905 0.45208 0.01921 -0.65604 3 2PX -0.16960 -0.01818 -0.01237 0.15555 -0.20565 4 2PY -0.56507 -0.14817 -0.17700 -0.10376 0.02120 5 2PZ -0.06492 0.54239 -0.17032 -0.32784 -0.04299 6 3S 0.13722 -0.79852 -0.05632 0.56991 -0.83748 7 3PX 0.21270 0.05974 0.24025 -0.21890 0.32038 8 3PY 0.46227 0.18175 0.11947 0.28266 0.59099 9 3PZ -0.02425 -0.82770 0.43797 0.05348 0.14554 10 4XX 0.12642 0.12630 -0.07607 -0.52209 0.28594 11 4YY -0.27397 0.39503 0.06502 -0.23520 0.33507 12 4ZZ -0.11574 0.28247 -0.57723 0.18998 0.95764 13 4XY -0.41961 0.13534 0.20013 -0.02881 -0.06707 14 4XZ -0.28717 0.04319 0.02852 -0.26033 0.41473 15 4YZ -0.08116 0.27197 0.11784 0.37858 -0.19498 16 2 H 1S 0.12735 -0.15812 -0.04772 -0.16467 -0.24285 17 2S -0.21624 -0.09023 0.39331 0.03005 0.05803 18 3PX 0.22322 -0.06861 -0.20555 0.03494 -0.07664 19 3PY 0.07548 0.06980 0.24127 0.31476 0.21697 20 3PZ -0.21312 0.26350 -0.29137 0.12878 0.07571 21 3 H 1S 0.24676 -0.10596 0.41039 -0.26130 0.66307 22 2S -0.39331 -0.01984 -0.10729 0.09921 -0.09911 23 3PX -0.07762 -0.17060 -0.34893 0.19666 -0.01577 24 3PY 0.03510 -0.14913 -0.22651 -0.22498 -0.32494 25 3PZ -0.09811 -0.04268 -0.31600 0.30505 0.03366 26 4 H 1S -0.26167 -0.10100 0.07475 -0.14370 0.40851 27 2S -0.14207 0.00090 0.00259 0.05937 -0.03789 28 3PX -0.17146 0.18160 0.17427 -0.02215 -0.24230 29 3PY -0.07149 -0.16372 -0.01354 -0.27372 -0.12209 30 3PZ -0.13115 -0.11472 -0.53115 0.15083 0.29071 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.02715 -0.20737 0.01671 -0.22354 -0.13965 2 2S 0.61495 -0.39788 0.08309 -0.55666 0.27101 3 2PX 0.01783 0.03176 -0.07424 -0.00541 0.02638 4 2PY 0.73022 -0.07358 0.09772 -0.06138 0.40708 5 2PZ 0.07325 0.01769 0.20679 0.27200 0.03730 6 3S -1.06654 3.47602 -1.00430 3.74677 1.01404 7 3PX -0.03542 0.12191 0.10254 0.09908 0.06147 8 3PY -0.26859 -1.28108 0.15856 1.16524 1.00204 9 3PZ 0.30170 -0.74911 0.43608 -0.69369 -0.27867 10 4XX -1.11590 -0.53591 -0.24873 -1.04435 -0.57715 11 4YY 0.59609 -0.81933 -0.30159 -0.21449 -0.12200 12 4ZZ 0.02795 -0.36550 0.07028 -1.00420 -0.36607 13 4XY -0.09680 0.02312 -0.01073 0.08387 0.10127 14 4XZ -0.05804 -0.05356 0.04411 0.17599 -0.15465 15 4YZ -0.17626 0.04672 -0.27836 0.05135 -1.00050 16 2 H 1S -0.49249 -0.06942 0.34637 -0.09103 -1.18907 17 2S 0.68532 0.58141 -0.12162 -2.05591 -0.44008 18 3PX 0.12624 -0.02996 -0.04258 -0.04678 -0.01294 19 3PY 0.43336 -0.13527 0.18712 0.12478 0.35643 20 3PZ -0.38705 0.60012 0.46676 -0.22117 -0.05894 21 3 H 1S 0.70837 0.03826 0.24366 0.16639 0.32665 22 2S -0.07503 -1.65319 0.57686 -0.35074 0.02665 23 3PX 0.19560 -0.23876 0.52562 0.24505 0.37200 24 3PY 0.59135 0.10704 0.29449 0.22412 -0.20017 25 3PZ 0.23074 -0.00145 -0.28349 0.17977 0.12535 26 4 H 1S 0.66958 -0.27634 0.15715 0.08367 0.17139 27 2S -0.04305 -1.50549 0.61160 -0.31667 0.14042 28 3PX -0.15251 0.31688 -0.61898 -0.29585 -0.36455 29 3PY 0.43419 0.10804 0.37541 0.15880 -0.32392 30 3PZ 0.27844 -0.06413 -0.27154 0.21264 -0.06428 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.07212 -0.00237 0.23029 0.00181 -0.13573 2 2S -0.49517 0.17580 -1.01486 -0.31615 0.39783 3 2PX 0.15273 0.06733 0.13153 -0.18185 0.26698 4 2PY 0.18317 -0.07603 0.03803 0.55958 -0.18065 5 2PZ 0.32744 -0.47778 -0.22827 0.07067 0.36450 6 3S -0.10889 0.01355 -0.01226 1.30273 0.80976 7 3PX -0.19454 -0.22351 -0.23851 -0.03547 -0.64244 8 3PY -0.66309 -0.06733 0.36383 -0.20182 0.07637 9 3PZ -0.07571 0.20206 0.02249 -0.66160 -0.01383 10 4XX 0.62361 0.26642 0.52796 0.43584 -0.68004 11 4YY 0.13452 0.58842 1.31207 0.02893 -0.95560 12 4ZZ -0.36545 -0.04617 0.71956 0.02820 -0.23268 13 4XY 0.04240 -0.06706 0.00348 -0.14091 -0.12450 14 4XZ -0.11645 0.54026 -0.40662 0.08984 0.16312 15 4YZ 0.12805 -0.01167 -0.24991 -0.14290 -0.08863 16 2 H 1S -0.09227 -0.52578 -0.27909 -0.22952 0.63427 17 2S 1.10024 0.24657 -0.65955 -0.58239 -0.30007 18 3PX -0.03693 0.20758 -0.03851 0.17935 0.14685 19 3PY -0.19140 0.16010 0.37030 0.98911 -0.31101 20 3PZ -0.09544 -0.19638 -0.17729 -0.22156 0.02378 21 3 H 1S 0.07572 -0.64586 -0.02762 -0.46031 0.03702 22 2S -0.51512 -0.00151 -0.13248 -0.16966 -0.06286 23 3PX 0.53172 0.03627 -0.04907 -0.15306 0.31942 24 3PY -0.08623 0.01166 0.00899 -0.05508 -0.13012 25 3PZ -0.10410 -0.48919 -0.17594 -0.06250 -0.06926 26 4 H 1S 0.22042 -0.15013 0.14801 -0.15261 0.96359 27 2S -0.59158 -0.21241 -0.16938 -0.23468 -0.51882 28 3PX -0.28202 0.26757 0.24941 0.15898 0.11971 29 3PY -0.08844 -0.19650 -0.00491 -0.16100 -0.08880 30 3PZ -0.04953 -0.26557 -0.37598 -0.01730 -0.04651 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.08562 0.02359 -0.04977 0.00524 -0.00291 2 2S 0.60973 0.42506 0.11056 0.00902 0.01155 3 2PX -0.03580 0.30964 -0.10141 0.16369 -0.01777 4 2PY 0.47429 -0.16827 0.18446 -0.12567 -0.00468 5 2PZ -0.31887 -0.31874 -0.16658 0.02057 -0.00850 6 3S 0.21871 -0.90596 0.34282 -0.05378 0.01752 7 3PX 0.24138 -0.30559 -0.13367 -0.13306 2.21822 8 3PY -0.54086 0.46110 0.30381 0.15067 -0.00797 9 3PZ 0.30661 0.20987 0.12568 0.01823 0.00300 10 4XX 0.03594 0.27642 0.11590 0.02195 -0.00589 11 4YY -0.38349 0.14889 -0.28521 -0.09365 -0.01060 12 4ZZ -0.17528 -0.10241 -0.30203 0.04692 0.00128 13 4XY 0.12214 0.18679 -0.32701 0.50363 -0.37055 14 4XZ -0.15437 0.12200 -0.09934 -0.50489 -0.49763 15 4YZ 0.15415 -0.30811 0.31729 -0.00340 -0.00271 16 2 H 1S 0.59024 0.04706 -0.42675 0.00766 0.00194 17 2S -0.48737 -0.22115 -0.08665 -0.00135 0.00646 18 3PX -0.01970 -0.04463 0.14935 -0.42113 -0.23432 19 3PY 0.01451 0.43533 -0.21904 0.01849 0.00320 20 3PZ -0.03065 0.35761 0.26217 0.02082 -0.00165 21 3 H 1S 0.37203 0.02262 0.09663 0.09686 0.22123 22 2S -0.42651 0.24487 0.00922 -0.12275 1.98866 23 3PX 0.13404 0.12967 -0.15656 -0.08041 0.33174 24 3PY -0.20679 0.12171 0.00268 0.46118 0.35005 25 3PZ -0.14310 0.33274 -0.14898 -0.57126 0.21179 26 4 H 1S -0.11737 0.36400 0.34790 -0.03525 -0.22073 27 2S -0.17658 0.12064 -0.12818 0.23551 -2.02159 28 3PX -0.07112 0.21317 0.03327 0.03548 0.32922 29 3PY -0.28979 -0.05546 0.02647 -0.47268 -0.34793 30 3PZ -0.04927 0.06617 -0.04710 0.48320 -0.21135 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= 1.189447387420D+01 E-N=-1.556684623452D+02 KE= 5.604584445769D+01 Symmetry A' KE= 5.342561859912D+01 Symmetry A" KE= 2.620225858575D+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= 5.604584445769D+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,0.0000000006,0.9371643335,0.294150363|H,0.8116081201,-0.4685821673, 0.294150363|H,-0.8116081207,-0.4685821662,0.294150363||Version=EM64W-G 09RevD.01|State=1-A1|HF=-56.5577687|RMSD=9.140e-009|RMSF=4.854e-006|Di pole=0.,0.,0.7265184|Quadrupole=0.6351994,0.6351994,-1.2703987,0.,0.,0 .|PG=C03V [C3(N1),3SGV(H1)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 13 10:27:47 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,0,0.0000000006,0.9371643335,0.294150363 H,0,0.8116081201,-0.4685821673,0.294150363 H,0,-0.8116081207,-0.4685821662,0.294150363 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): 293.7202192 293.7202192 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 0.00746 0.00000 0.40235 0.92437 0.12289 2 2S 0.14445 0.00000 0.07552 -0.15180 0.38766 3 2PX 0.00000 0.47878 0.00000 0.00000 0.00000 4 2PY 0.36538 0.00000 0.21915 -0.07087 -0.20660 5 2PZ -0.27725 0.00000 0.43684 -0.21824 0.04792 6 3S 0.06366 0.00000 0.20779 -0.26154 0.42271 7 3PX 0.00000 0.23043 0.00000 0.00000 0.00000 8 3PY 0.17585 0.00000 0.10547 -0.03411 -0.09943 9 3PZ -0.20671 0.00000 0.35201 -0.18789 0.07227 10 4XX -0.01463 0.00000 -0.00556 -0.00412 -0.00305 11 4YY 0.00335 0.00000 0.00523 -0.00761 -0.01322 12 4ZZ 0.00922 0.00000 -0.03053 0.01267 -0.02042 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 -0.02276 0.00000 -0.01365 0.00441 0.01287 16 2 H 1S 0.31543 0.00000 0.05699 -0.05116 -0.01863 17 2S 0.19837 0.00000 0.03954 -0.00568 -0.09145 18 3PX 0.00000 0.01311 0.00000 0.00000 0.00000 19 3PY -0.01623 0.00000 0.00285 0.00420 -0.01072 20 3PZ 0.00153 0.00000 0.01423 -0.00938 0.00510 21 3 H 1S -0.00786 -0.24458 -0.13691 0.01154 0.16416 22 2S -0.04177 -0.18168 -0.10450 0.04090 0.04433 23 3PX 0.00271 -0.00203 -0.00927 -0.00143 0.01570 24 3PY 0.01157 -0.00874 0.00065 -0.00277 0.00341 25 3PZ -0.00634 -0.00595 0.00951 -0.00786 0.00955 26 4 H 1S -0.00786 0.24458 -0.13691 0.01154 0.16416 27 2S -0.04177 0.18168 -0.10450 0.04090 0.04433 28 3PX -0.00271 -0.00203 0.00927 0.00143 -0.01570 29 3PY 0.01157 0.00874 0.00065 -0.00277 0.00341 30 3PZ -0.00634 0.00595 0.00951 -0.00786 0.00955 6 7 8 9 10 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.01697 -0.04867 0.00104 -0.00995 0.02559 2 2S 0.16611 0.32769 0.01831 -0.10563 -0.03513 3 2PX 0.41886 -0.19108 0.74983 -0.21756 -0.03210 4 2PY 0.01561 -0.23855 0.08501 -0.30802 -0.11487 5 2PZ -0.20086 -0.44934 0.03381 0.10931 -0.19818 6 3S -0.05653 0.11469 -0.05300 0.29201 -0.16833 7 3PX -0.35697 -0.17090 0.07617 -0.28554 -0.83596 8 3PY 0.12293 -0.05445 -0.00216 -0.16577 -0.01036 9 3PZ 0.11456 0.47734 -0.04279 0.01059 0.15876 10 4XX 0.18712 -0.14750 0.02858 -0.24221 0.19931 11 4YY -0.20078 -0.24142 -0.00438 -0.04688 0.03850 12 4ZZ 0.17638 0.08173 0.02350 -0.17640 -0.19374 13 4XY 0.53353 0.05028 -0.90350 0.30721 0.43828 14 4XZ -0.12437 0.33551 -0.58424 -0.01134 0.22118 15 4YZ 0.10930 0.05292 0.01397 -0.28150 0.09480 16 2 H 1S -0.14609 0.36992 -0.06399 0.39089 0.26285 17 2S -0.02328 -0.04083 -0.01375 0.15807 -0.11742 18 3PX 0.29066 -0.25439 0.16132 0.42435 -0.03875 19 3PY 0.06087 -0.02759 0.00763 0.08348 -0.11039 20 3PZ -0.09833 -0.10945 -0.02272 -0.05404 0.63135 21 3 H 1S 0.02192 0.16706 1.14172 -0.08425 0.14437 22 2S -0.06394 -0.73628 -0.65816 -0.50001 -1.04415 23 3PX -0.06501 0.06738 0.43429 0.11558 -0.38070 24 3PY -0.00921 -0.51770 0.18525 -0.07790 0.00081 25 3PZ -0.02867 -0.18487 0.26421 0.10680 -0.00153 26 4 H 1S -0.04082 -0.01164 -1.16675 0.05463 0.29731 27 2S -0.12514 0.17985 0.74131 0.35505 0.80585 28 3PX -0.11496 -0.05277 0.44127 0.05253 -0.23934 29 3PY 0.16329 0.30189 -0.18336 -0.00538 -0.05071 30 3PZ 0.05134 0.13594 -0.26308 -0.09241 0.12478 11 12 13 14 15 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.03985 -0.05749 0.04386 -0.09261 -0.01687 2 2S 0.19722 0.26914 0.24521 -0.02320 -0.18537 3 2PX 0.16910 -0.12404 0.11415 -0.21123 -0.23655 4 2PY -0.42680 0.62464 0.46788 0.56520 -0.11903 5 2PZ -0.03842 -0.25677 0.26950 0.30530 0.44213 6 3S 0.02843 0.42038 -0.42855 0.63350 0.72884 7 3PX 1.66490 0.18836 0.18379 0.51103 0.12531 8 3PY 0.07150 -0.24065 -0.30713 -0.68272 0.40948 9 3PZ 0.16393 0.00694 -0.14853 -0.29245 -0.68511 10 4XX -0.12120 0.13783 0.10186 -0.31776 0.03259 11 4YY -0.36525 -0.15941 -0.14363 -0.09768 0.02018 12 4ZZ -0.17916 -0.34199 0.44118 -0.51172 -0.27441 13 4XY -0.19872 -0.36099 0.20343 0.24716 -0.02855 14 4XZ -0.65160 -0.10446 0.09345 0.35296 -0.07476 15 4YZ 0.13827 -0.30572 0.02553 -0.16892 0.24717 16 2 H 1S 0.43763 -0.00019 0.54614 -0.32781 -0.01973 17 2S 0.02945 -0.49456 -0.40465 0.47303 -0.29606 18 3PX -0.24696 0.28780 -0.13530 0.00966 -0.07935 19 3PY -0.21599 0.41316 0.37021 -0.02931 0.45629 20 3PZ 0.35472 0.03704 -0.07043 0.09457 -0.07437 21 3 H 1S 0.59146 -0.05561 0.36084 0.12102 0.12619 22 2S 1.17789 0.34678 -0.01096 -0.19652 -0.25499 23 3PX 0.47514 0.27212 -0.03653 0.33196 -0.08237 24 3PY 0.41773 -0.22177 -0.16468 0.25708 -0.20887 25 3PZ -0.00962 0.25690 -0.05891 -0.10113 0.16154 26 4 H 1S -0.24188 0.18643 0.22743 -0.22783 -0.02397 27 2S -1.42819 -0.46644 -0.18862 -0.26670 -0.09913 28 3PX 0.52817 0.29368 -0.09792 -0.41827 -0.22580 29 3PY -0.43532 0.19186 -0.42181 0.24745 0.23561 30 3PZ 0.00851 0.05658 -0.17919 0.19214 0.38562 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.07885 0.11886 0.08573 -0.02445 0.18052 2 2S -0.11029 0.81592 -1.03087 0.37098 -0.09198 3 2PX 0.20494 0.27003 0.30099 -0.29374 0.10466 4 2PY -0.04058 -0.35459 0.13517 -0.30608 0.11802 5 2PZ -0.07293 0.18428 0.02113 0.00146 -0.04188 6 3S -1.17007 -2.81648 1.37157 -0.30542 -2.11860 7 3PX -0.25630 -0.45159 -0.20502 0.34824 -0.10584 8 3PY -0.47129 -0.57956 0.93729 1.22032 0.74555 9 3PZ 0.39338 0.10415 -0.32863 -0.00185 0.86870 10 4XX 0.16089 0.85014 -0.33520 0.17092 0.65406 11 4YY 0.00241 0.32740 0.85465 0.12351 0.69145 12 4ZZ 0.31395 0.28348 0.27106 -0.24703 -0.12898 13 4XY -0.16629 -0.04413 -0.03518 0.19866 -0.07866 14 4XZ 0.01322 0.41157 0.33423 0.03363 -0.02663 15 4YZ 0.43448 0.26080 -0.21952 -0.09806 -0.34167 16 2 H 1S 0.93235 0.35770 -0.40739 0.26392 -0.19823 17 2S -0.16016 1.10816 -1.29121 -1.70197 0.17264 18 3PX 0.08066 0.10755 0.10768 -0.05474 0.02229 19 3PY 0.05597 -0.29529 0.38958 0.03401 0.16290 20 3PZ 0.12454 -0.02259 -0.34808 -0.22614 -0.35342 21 3 H 1S -0.46363 -0.24177 0.24388 -0.18963 0.42278 22 2S 0.60206 0.11557 -0.10241 0.92267 0.67547 23 3PX 0.30593 -0.18518 0.21721 -0.27844 0.59271 24 3PY 0.46036 -0.01426 0.30833 -0.06078 -0.04781 25 3PZ 0.12671 -0.06966 0.27302 -0.27410 -0.36988 26 4 H 1S -0.29561 0.02981 0.35274 -0.45429 0.50242 27 2S 0.55209 0.30744 -0.20417 1.06989 0.57927 28 3PX -0.17541 0.57433 0.24493 -0.06844 -0.41845 29 3PY 0.22058 0.10167 0.13441 0.06889 -0.03979 30 3PZ 0.01146 -0.14827 0.20419 -0.00541 -0.45173 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S -0.09811 -0.12897 0.10984 -0.18920 -0.31217 2 2S -0.69355 0.12262 -0.17048 0.21511 1.21577 3 2PX 0.08708 0.30514 -0.00014 0.06288 0.18659 4 2PY -0.28949 -0.24862 0.00165 -0.21354 0.18506 5 2PZ -0.10511 0.02881 -0.29735 0.61499 -0.11910 6 3S 3.31407 1.02097 -0.52063 1.57642 1.37628 7 3PX -0.11163 -0.36412 0.09158 -0.33127 -0.29401 8 3PY -0.81750 0.89632 0.24975 0.31481 0.29325 9 3PZ -0.67989 -0.36964 -0.11353 -0.54482 0.05592 10 4XX 0.71187 -0.01235 0.51643 -0.69937 -1.39605 11 4YY -0.24298 -0.78516 0.46127 -0.86683 -0.37543 12 4ZZ -0.66463 -0.28100 0.64993 -0.36174 -1.08324 13 4XY -0.05590 -0.04236 -0.03080 -0.12614 -0.00778 14 4XZ 0.04009 0.31431 0.09521 -0.04031 0.12393 15 4YZ 0.45825 -0.07957 -0.64002 -0.43480 0.03974 16 2 H 1S 0.22320 -0.19021 -0.63982 0.30092 -0.32962 17 2S -0.36808 -0.67844 0.10126 -0.78114 -0.30915 18 3PX 0.05707 0.09662 -0.07576 0.00243 0.02446 19 3PY -0.11442 -0.05380 0.93563 -0.29196 0.46064 20 3PZ -0.00958 0.22457 0.32784 0.35032 -0.21085 21 3 H 1S -0.73011 -0.41191 -0.20674 0.26204 0.13058 22 2S -1.12355 0.25308 0.17928 -0.57286 -0.18229 23 3PX -0.34330 0.44636 -0.16311 0.38656 0.02535 24 3PY -0.18083 -0.41432 -0.00588 0.18196 0.28372 25 3PZ -0.47828 0.32336 -0.25570 0.01932 -0.00185 26 4 H 1S -0.66222 -0.15327 -0.31004 0.46587 0.30157 27 2S -1.14202 0.29088 0.17020 -0.34352 -0.01472 28 3PX 0.46190 -0.09589 0.12861 -0.38023 0.06113 29 3PY -0.22472 -0.55899 -0.04389 0.33460 0.14880 30 3PZ -0.50395 0.09746 -0.18040 -0.09305 -0.18383 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.04127 0.07076 -0.02155 -0.00769 -0.01316 2 2S 0.37399 -0.20457 0.23445 -0.03002 0.02974 3 2PX -0.13334 -0.19299 -0.45195 0.10143 0.39095 4 2PY 0.09547 -0.06627 -0.05388 0.22830 -0.01422 5 2PZ -0.18334 0.17043 -0.06374 0.10311 0.05113 6 3S -0.64584 -0.55300 -0.12615 0.10124 0.12582 7 3PX 0.21830 -0.13811 -0.21860 -0.90466 -0.63822 8 3PY 0.31686 0.16966 0.12072 -0.04020 -0.10915 9 3PZ -0.35146 -0.08860 0.17449 -0.12647 -0.07364 10 4XX 0.24434 -0.08206 0.04300 0.03108 -0.27701 11 4YY 1.12662 0.24957 -0.40542 -0.09620 0.26313 12 4ZZ 0.32582 0.42245 0.14144 0.01367 -0.20823 13 4XY -0.02056 -0.06782 -0.18885 0.50040 -0.08293 14 4XZ -0.29531 0.11875 0.16450 -0.41346 -0.04869 15 4YZ -0.11381 0.38058 0.14700 0.00627 -0.26583 16 2 H 1S -0.63802 -0.07944 0.09603 -0.12451 0.08443 17 2S -0.26927 -0.00723 0.03967 -0.06021 -0.02689 18 3PX 0.02174 0.32616 0.61526 -0.39070 0.24197 19 3PY 0.39871 -0.15004 -0.05286 0.08959 0.04983 20 3PZ -0.21776 0.40306 -0.06255 -0.09008 0.09222 21 3 H 1S -0.25798 -0.13869 0.08099 -0.21983 -0.02788 22 2S 0.00929 0.25050 -0.44235 -0.62792 -0.04158 23 3PX 0.03998 0.14557 -0.11302 0.29937 -0.04755 24 3PY -0.01846 -0.37099 0.11055 0.12326 -0.22375 25 3PZ 0.02771 -0.16483 -0.38371 -0.40922 -0.40983 26 4 H 1S -0.27499 0.11750 0.31991 0.11131 -0.00476 27 2S -0.17280 0.26773 0.20534 0.80341 0.07872 28 3PX 0.03563 0.22861 -0.13495 0.25142 -0.06823 29 3PY -0.32829 0.34320 -0.17310 -0.03606 -0.03781 30 3PZ -0.02831 -0.15842 0.33117 0.43999 0.41011 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= 1.189447387420D+01 E-N=-1.556684623718D+02 KE= 5.604584446777D+01 Symmetry A' KE= 5.342561861130D+01 Symmetry A" KE= 2.620225856468D+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= 5.604584446777D+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 --- -0.0472 -0.0019 0.0010 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 0.22975 0.97325 0.00000 Y 0.97325 -0.22975 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=-5.986277D-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 6,0.9371643335,0.294150363|H,0.8116081201,-0.4685821673,0.294150363|H, -0.8116081207,-0.4685821662,0.294150363||Version=EM64W-G09RevD.01|Stat e=1-A1|HF=-56.5577687|RMSD=4.924e-010|RMSF=4.854e-006|ZeroPoint=0.0344 422|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,-0.0 812189,0.050556,0.1321409,0.0468918,-0.161215,0.0930776,0.1851192,0.07 37638,-0.0505561,0.0812189,-0.050556,0.1321409,0.0468918,0.161215,0.09 30776,0.1851192|Polar=9.8264558,0.,9.8264509,0.,-0.0000052,6.0681364|P G=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63154874,0.,0.63154885,0.,0.000000 06,0.22817151,-0.06038361,0.,0.,0.05982673,0.,-0.36064906,-0.11894853, 0.,0.39658030,0.,-0.17857223,-0.07605719,0.,0.14162491,0.07584615,-0.2 8558263,0.13001868,-0.10301246,0.00027845,-0.00278048,-0.00242642,0.31 239190,0.13001873,-0.13544993,0.05947425,0.03438013,-0.01796562,0.0184 7366,-0.14581857,0.14401512,-0.15464806,0.08928610,-0.07605718,0.01478 545,-0.01133817,0.00010552,0.12265077,-0.07081245,0.07584615,-0.285582 63,-0.13001868,0.10301246,0.00027845,0.00278048,0.00242642,-0.02708766 ,-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.,0.00000242,0.00000470,0.0000 0210,-0.00000121,0.00000470,-0.00000210,-0.00000121,0.00000470|||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 13 10:27:54 2017.