Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlab2\Ninth NH3 Optimisation\JakeHooton_NH3_o pt_631Gdp_repeat.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultr afine scf=conver=9 nosymm ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------------------- JakeHooton_NH3_opt_631Gdp_repeat -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.16393 0.21311 0. H 0.16939 -0.7297 0. H 0.1694 0.68451 0.8165 H 0.1694 0.68451 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! 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) 109.4713 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 -0.163934 0.213115 0.000000 2 1 0 0.169387 -0.729698 0.000000 3 1 0 0.169405 0.684515 0.816497 4 1 0 0.169405 0.684515 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9520764 311.9518750 188.0456671 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848819712 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5566412524 A.U. after 10 cycles NFock= 10 Conv=0.78D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 1 1 N 1S 0.99270 -0.20210 0.00000 0.00000 0.06602 2 2S 0.03471 0.41624 0.00000 0.00000 -0.14016 3 2PX 0.00130 0.09535 0.00000 0.00001 0.56513 4 2PY 0.00000 0.00000 0.00000 0.47990 -0.00001 5 2PZ 0.00000 0.00000 0.47990 0.00000 0.00000 6 3S 0.00407 0.41059 0.00000 0.00000 -0.30190 7 3PX -0.00023 0.04157 0.00000 0.00000 0.47463 8 3PY 0.00000 0.00000 0.00000 0.22698 -0.00001 9 3PZ 0.00000 0.00000 0.22698 0.00000 0.00000 10 4XX -0.00820 -0.01280 0.00000 0.00000 0.03300 11 4YY -0.00800 -0.00736 0.00000 -0.01253 -0.00336 12 4ZZ -0.00800 -0.00736 0.00000 0.01253 -0.00336 13 4XY 0.00000 0.00000 0.00000 0.02648 0.00000 14 4XZ 0.00000 0.00000 0.02648 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.01447 0.00000 0.00000 16 2 H 1S 0.00012 0.14915 0.00000 -0.28493 0.05604 17 2S -0.00047 0.02004 0.00000 -0.19990 0.05670 18 3PX 0.00005 -0.00446 0.00000 0.00622 0.01644 19 3PY -0.00023 0.01871 0.00000 -0.00770 0.00401 20 3PZ 0.00000 0.00000 0.01294 0.00000 0.00000 21 3 H 1S 0.00012 0.14915 0.24676 0.14247 0.05604 22 2S -0.00047 0.02004 0.17312 0.09995 0.05670 23 3PX 0.00005 -0.00446 -0.00539 -0.00311 0.01644 24 3PY 0.00012 -0.00935 -0.00894 0.00778 -0.00200 25 3PZ 0.00020 -0.01620 -0.00254 -0.00894 -0.00347 26 4 H 1S 0.00012 0.14915 -0.24676 0.14247 0.05604 27 2S -0.00047 0.02004 -0.17312 0.09995 0.05670 28 3PX 0.00005 -0.00446 0.00539 -0.00311 0.01644 29 3PY 0.00012 -0.00935 0.00894 0.00778 -0.00200 30 3PZ -0.00020 0.01620 -0.00254 0.00894 0.00347 6 7 8 9 10 V V V V V Eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 1 1 N 1S -0.13160 0.00000 0.00000 0.00000 0.00000 2 2S 0.17383 0.00000 0.00000 0.00000 0.00000 3 2PX 0.16578 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.40686 0.00000 -0.36035 0.00000 5 2PZ 0.00000 0.00000 -0.40686 0.00000 -0.36035 6 3S 1.87732 0.00000 0.00000 0.00000 0.00000 7 3PX 0.40809 0.00001 0.00000 0.00001 0.00000 8 3PY -0.00001 1.04354 0.00000 1.19251 0.00000 9 3PZ 0.00000 0.00000 -1.04354 0.00000 1.19251 10 4XX -0.03528 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04051 0.00508 0.00000 0.12194 0.00000 12 4ZZ -0.04051 -0.00508 0.00000 -0.12194 0.00000 13 4XY 0.00000 0.01449 0.00000 -0.07206 0.00000 14 4XZ 0.00000 0.00000 -0.01449 0.00000 -0.07206 15 4YZ 0.00000 0.00000 0.00587 0.00000 -0.14080 16 2 H 1S -0.05296 0.09154 0.00000 0.75819 0.00000 17 2S -0.93594 1.69399 0.00000 -0.02748 0.00000 18 3PX -0.00208 0.00467 0.00000 0.01522 0.00000 19 3PY 0.00876 0.00028 0.00000 0.00801 0.00000 20 3PZ 0.00000 0.00000 -0.00836 0.00000 0.06002 21 3 H 1S -0.05296 -0.04577 0.07928 -0.37910 -0.65661 22 2S -0.93594 -0.84700 1.46704 0.01374 0.02380 23 3PX -0.00208 -0.00233 0.00404 -0.00761 -0.01318 24 3PY -0.00438 0.00634 0.00350 0.04702 -0.02252 25 3PZ -0.00758 -0.00350 -0.00230 -0.02252 0.02102 26 4 H 1S -0.05296 -0.04577 -0.07928 -0.37910 0.65661 27 2S -0.93594 -0.84700 -1.46704 0.01374 -0.02380 28 3PX -0.00208 -0.00233 -0.00404 -0.00761 0.01318 29 3PY -0.00438 0.00634 -0.00350 0.04702 0.02252 30 3PZ 0.00758 0.00350 -0.00230 0.02252 0.02102 11 12 13 14 15 V V V V V Eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 1 1 N 1S -0.01159 0.07974 0.00000 0.00000 -0.06844 2 2S 0.11510 -0.45671 0.00000 0.00000 -1.59671 3 2PX -0.97235 -0.07040 -0.00001 0.00000 -0.14079 4 2PY 0.00001 0.00000 -0.87583 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.87583 0.00000 6 3S 0.15941 0.50496 0.00000 0.00000 4.13534 7 3PX 1.11999 -0.11001 0.00002 0.00000 0.62772 8 3PY -0.00001 0.00000 1.55166 0.00000 -0.00001 9 3PZ 0.00000 0.00000 0.00000 1.55166 0.00000 10 4XX 0.03556 -0.20681 0.00000 0.00000 -0.10276 11 4YY 0.07204 0.12307 -0.16874 0.00000 -0.35405 12 4ZZ 0.07204 0.12307 0.16874 0.00000 -0.35405 13 4XY 0.00000 0.00000 0.12224 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.12224 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.19484 0.00000 16 2 H 1S -0.02291 0.67329 -0.46861 0.00000 -0.19679 17 2S -0.17072 -0.48392 1.60827 0.00000 -0.87167 18 3PX 0.00118 -0.01334 -0.07025 0.00000 0.06660 19 3PY -0.04609 -0.11414 0.16262 0.00000 -0.00744 20 3PZ 0.00000 0.00000 0.00000 -0.04014 0.00000 21 3 H 1S -0.02291 0.67329 0.23430 0.40583 -0.19679 22 2S -0.17072 -0.48392 -0.80413 -1.39280 -0.87167 23 3PX 0.00118 -0.01334 0.03513 0.06084 0.06660 24 3PY 0.02304 0.05707 0.01055 0.08780 0.00372 25 3PZ 0.03991 0.09885 0.08780 0.11193 0.00644 26 4 H 1S -0.02291 0.67329 0.23430 -0.40583 -0.19679 27 2S -0.17072 -0.48392 -0.80413 1.39280 -0.87167 28 3PX 0.00118 -0.01334 0.03513 -0.06084 0.06660 29 3PY 0.02304 0.05707 0.01055 -0.08780 0.00372 30 3PZ -0.03991 -0.09885 -0.08780 0.11193 -0.00644 16 17 18 19 20 V V V V V Eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 1 1 N 1S 0.00000 0.00000 -0.06296 0.00000 0.00000 2 2S 0.00000 0.00000 -0.59179 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00652 0.00000 0.00000 4 2PY 0.00000 -0.01900 0.00000 0.00000 0.00000 5 2PZ -0.01900 0.00000 0.00000 0.00000 -0.13708 6 3S 0.00000 0.00000 1.79253 0.00000 0.00000 7 3PX 0.00000 0.00000 0.57914 0.00000 0.00000 8 3PY 0.00000 -0.15774 -0.00001 0.00000 0.00000 9 3PZ -0.15774 0.00000 0.00000 0.00000 0.79392 10 4XX 0.00000 0.00001 -0.89515 0.00000 0.00000 11 4YY 0.00000 0.32100 0.27519 0.00000 0.00000 12 4ZZ 0.00000 -0.32101 0.27519 0.00000 0.00000 13 4XY 0.00000 0.55268 0.00002 0.00000 0.00000 14 4XZ 0.55268 0.00000 0.00000 0.00000 0.21344 15 4YZ -0.37068 0.00000 0.00000 0.00000 0.46957 16 2 H 1S 0.00000 -0.08017 -0.45947 0.00000 0.00000 17 2S 0.00000 -0.03143 -0.24967 0.00000 0.00000 18 3PX 0.00000 -0.29341 -0.24251 0.00000 0.00000 19 3PY 0.00000 -0.08888 0.01409 0.00000 0.00000 20 3PZ 0.24453 0.00000 0.00000 0.58716 -0.38763 21 3 H 1S 0.06943 0.04009 -0.45947 0.00000 -0.49428 22 2S 0.02722 0.01572 -0.24967 0.00000 -0.06568 23 3PX 0.25410 0.14671 -0.24251 0.00001 0.30233 24 3PY -0.14438 0.16117 -0.00704 0.50850 -0.01168 25 3PZ -0.00553 -0.14437 -0.01220 -0.29358 -0.40785 26 4 H 1S -0.06943 0.04009 -0.45947 0.00000 0.49428 27 2S -0.02722 0.01572 -0.24967 0.00000 0.06568 28 3PX -0.25410 0.14671 -0.24251 -0.00001 -0.30233 29 3PY 0.14438 0.16117 -0.00704 -0.50850 0.01168 30 3PZ -0.00553 0.14437 0.01220 -0.29358 -0.40785 21 22 23 24 25 V V V V V Eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 1 1 N 1S 0.00000 0.00000 0.00000 0.00733 0.00000 2 2S 0.00000 0.00000 0.00000 -0.07120 0.00000 3 2PX 0.00000 0.00000 0.00000 0.13538 0.00000 4 2PY -0.13708 -0.18295 0.00000 0.00000 0.05372 5 2PZ 0.00000 0.00000 -0.18295 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.24741 0.00000 7 3PX 0.00001 0.00000 0.00000 0.44849 0.00001 8 3PY 0.79391 -0.04880 0.00000 -0.00001 0.46181 9 3PZ 0.00000 0.00000 -0.04880 0.00000 0.00000 10 4XX 0.00000 0.00001 0.00000 0.72763 0.00001 11 4YY -0.40666 -0.35233 0.00000 -0.26233 0.61589 12 4ZZ 0.40666 0.35231 0.00000 -0.26233 -0.61590 13 4XY 0.21343 0.62807 0.00000 -0.00001 0.62160 14 4XZ 0.00000 0.00000 0.62808 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.40681 0.00000 0.00000 16 2 H 1S 0.57075 0.33698 0.00000 -0.02511 0.04377 17 2S 0.07584 -0.27007 0.00000 -0.10654 0.25999 18 3PX -0.34911 0.61243 0.00000 -0.56491 0.37787 19 3PY -0.41459 -0.06785 0.00000 -0.29515 0.20068 20 3PZ 0.00000 0.00000 0.30123 0.00000 0.00000 21 3 H 1S -0.28537 -0.16849 -0.29184 -0.02511 -0.02189 22 2S -0.03792 0.13503 0.23389 -0.10654 -0.12999 23 3PX 0.17455 -0.30622 -0.53039 -0.56491 -0.18894 24 3PY -0.39437 0.20896 -0.15980 0.14759 -0.55552 25 3PZ -0.01168 -0.15981 0.02443 0.25561 0.43660 26 4 H 1S -0.28537 -0.16849 0.29184 -0.02511 -0.02189 27 2S -0.03792 0.13503 -0.23389 -0.10654 -0.12999 28 3PX 0.17455 -0.30622 0.53039 -0.56491 -0.18894 29 3PY -0.39437 0.20896 0.15980 0.14759 -0.55552 30 3PZ 0.01168 0.15981 0.02443 -0.25561 -0.43660 26 27 28 29 30 V V V V V Eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 1 1 N 1S 0.00000 -0.21549 0.00000 0.00000 -0.42849 2 2S 0.00000 0.85058 0.00000 0.00000 0.79983 3 2PX 0.00000 0.36289 0.00000 0.00001 -0.37637 4 2PY 0.00000 0.00000 0.00000 0.92747 0.00000 5 2PZ -0.05372 0.00000 0.92747 0.00000 0.00000 6 3S 0.00000 2.09505 0.00000 0.00000 2.52975 7 3PX 0.00000 0.32369 0.00000 0.00001 0.14880 8 3PY 0.00000 0.00000 0.00000 0.94328 0.00000 9 3PZ -0.46181 0.00000 0.94328 0.00000 0.00000 10 4XX 0.00000 -0.85315 0.00000 0.00001 -1.26003 11 4YY 0.00000 -0.12208 0.00000 -0.93446 -1.82255 12 4ZZ 0.00000 -0.12208 0.00000 0.93444 -1.82255 13 4XY 0.00000 0.00001 0.00000 0.74518 -0.00001 14 4XZ -0.62158 0.00000 0.74521 0.00000 0.00000 15 4YZ 0.71119 0.00000 1.07899 0.00000 0.00000 16 2 H 1S 0.00000 -0.43143 0.00000 1.09144 0.50519 17 2S 0.00000 -0.46149 0.00000 0.63324 -0.38315 18 3PX 0.00000 0.26956 0.00000 -0.40613 -0.25205 19 3PY 0.00000 -0.66939 0.00000 1.14984 0.49756 20 3PZ 0.80760 0.00000 0.02520 0.00000 0.00000 21 3 H 1S 0.03791 -0.43143 -0.94521 -0.54572 0.50519 22 2S 0.22515 -0.46149 -0.54840 -0.31662 -0.38315 23 3PX 0.32724 0.26958 0.35174 0.20308 -0.25206 24 3PY -0.43661 0.33469 0.48698 0.30636 -0.24878 25 3PZ 0.05138 0.57970 0.86868 0.48698 -0.43090 26 4 H 1S -0.03791 -0.43143 0.94521 -0.54572 0.50519 27 2S -0.22515 -0.46149 0.54840 -0.31662 -0.38315 28 3PX -0.32724 0.26958 -0.35174 0.20308 -0.25206 29 3PY 0.43661 0.33469 -0.48698 0.30636 -0.24878 30 3PZ 0.05138 -0.57970 0.86868 -0.48698 0.43090 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.11783 0.38821 3 2PX 0.03866 -0.07895 0.65694 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46060 6 3S -0.19774 0.42672 -0.26292 0.00000 0.00000 7 3PX 0.04541 -0.09847 0.54438 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21785 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21785 10 4XX -0.00675 -0.02047 0.03484 0.00000 0.00000 11 4YY -0.01336 -0.00574 -0.00522 -0.01203 0.00000 12 4ZZ -0.01336 -0.00574 -0.00522 0.01203 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02541 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02541 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01389 16 2 H 1S -0.05266 0.10846 0.09179 -0.27348 0.00000 17 2S -0.00155 0.00076 0.06790 -0.19187 0.00000 18 3PX 0.00407 -0.00832 0.01773 0.00597 0.00000 19 3PY -0.00749 0.01444 0.00810 -0.00739 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01242 21 3 H 1S -0.05266 0.10846 0.09179 0.13674 0.23684 22 2S -0.00155 0.00076 0.06791 0.09593 0.16616 23 3PX 0.00407 -0.00832 0.01773 -0.00299 -0.00517 24 3PY 0.00375 -0.00722 -0.00405 0.00747 -0.00858 25 3PZ 0.00649 -0.01250 -0.00701 -0.00858 -0.00244 26 4 H 1S -0.05266 0.10846 0.09179 0.13674 -0.23684 27 2S -0.00155 0.00076 0.06791 0.09593 -0.16616 28 3PX 0.00407 -0.00832 0.01773 -0.00299 0.00517 29 3PY 0.00375 -0.00722 -0.00405 0.00747 0.00858 30 3PZ -0.00649 0.01250 0.00701 0.00858 -0.00244 6 7 8 9 10 6 3S 0.51950 7 3PX -0.25245 0.45400 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.00000 0.00000 0.00000 0.10304 10 4XX -0.03050 0.03027 0.00000 0.00000 0.00264 11 4YY -0.00408 -0.00380 -0.00569 0.00000 0.00010 12 4ZZ -0.00408 -0.00380 0.00569 0.00000 0.00010 13 4XY 0.00000 0.00000 0.01202 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01202 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00657 0.00000 16 2 H 1S 0.08864 0.06560 -0.12935 0.00000 -0.00012 17 2S -0.01778 0.05549 -0.09075 0.00000 0.00324 18 3PX -0.01359 0.01523 0.00282 0.00000 0.00120 19 3PY 0.01294 0.00536 -0.00350 0.00000 -0.00021 20 3PZ 0.00000 0.00000 0.00000 0.00588 0.00000 21 3 H 1S 0.08864 0.06560 0.06467 0.11202 -0.00012 22 2S -0.01778 0.05549 0.04537 0.07859 0.00324 23 3PX -0.01359 0.01523 -0.00141 -0.00245 0.00120 24 3PY -0.00647 -0.00268 0.00353 -0.00406 0.00011 25 3PZ -0.01121 -0.00464 -0.00406 -0.00115 0.00018 26 4 H 1S 0.08864 0.06560 0.06467 -0.11202 -0.00012 27 2S -0.01778 0.05549 0.04537 -0.07859 0.00324 28 3PX -0.01359 0.01523 -0.00141 0.00245 0.00120 29 3PY -0.00647 -0.00268 0.00353 0.00406 0.00011 30 3PZ 0.01121 0.00464 0.00406 -0.00115 -0.00018 11 12 13 14 15 11 4YY 0.00057 12 4ZZ -0.00006 0.00057 13 4XY -0.00066 0.00066 0.00140 14 4XZ 0.00000 0.00000 0.00000 0.00140 15 4YZ 0.00000 0.00000 0.00000 0.00077 0.00042 16 2 H 1S 0.00457 -0.00971 -0.01509 0.00000 0.00000 17 2S 0.00434 -0.00568 -0.01059 0.00000 0.00000 18 3PX -0.00020 0.00011 0.00033 0.00000 0.00000 19 3PY -0.00011 -0.00049 -0.00041 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00069 0.00037 21 3 H 1S -0.00614 0.00100 0.00754 0.01307 0.00714 22 2S -0.00317 0.00184 0.00529 0.00917 0.00501 23 3PX 0.00003 -0.00012 -0.00016 -0.00029 -0.00016 24 3PY -0.00005 0.00034 0.00041 -0.00047 -0.00026 25 3PZ 0.00048 0.00003 -0.00047 -0.00013 -0.00007 26 4 H 1S -0.00614 0.00100 0.00754 -0.01307 -0.00714 27 2S -0.00317 0.00184 0.00529 -0.00917 -0.00501 28 3PX 0.00003 -0.00012 -0.00016 0.00029 0.00016 29 3PY -0.00005 0.00034 0.00041 0.00047 0.00026 30 3PZ -0.00048 -0.00003 0.00047 -0.00013 -0.00007 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.12625 0.08716 18 3PX -0.00303 -0.00080 0.00066 19 3PY 0.01042 0.00428 -0.00013 0.00085 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.03041 -0.04462 0.00228 0.00384 0.00639 22 2S -0.04462 -0.03273 0.00293 -0.00034 0.00448 23 3PX 0.00228 0.00293 0.00054 0.00001 -0.00014 24 3PY -0.00745 -0.00371 0.00011 -0.00049 -0.00023 25 3PZ -0.00013 0.00253 -0.00008 -0.00050 -0.00007 26 4 H 1S -0.03041 -0.04462 0.00228 0.00384 -0.00639 27 2S -0.04462 -0.03273 0.00293 -0.00034 -0.00448 28 3PX 0.00228 0.00293 0.00054 0.00001 0.00014 29 3PY -0.00745 -0.00371 0.00011 -0.00049 0.00023 30 3PZ 0.00013 -0.00253 0.00008 0.00050 -0.00007 21 22 23 24 25 21 3 H 1S 0.21315 22 2S 0.12625 0.08716 23 3PX -0.00304 -0.00080 0.00066 24 3PY -0.00521 -0.00214 0.00007 0.00046 25 3PZ -0.00902 -0.00371 0.00011 0.00022 0.00072 26 4 H 1S -0.03041 -0.04462 0.00228 0.00361 -0.00652 27 2S -0.04462 -0.03273 0.00293 0.00405 -0.00195 28 3PX 0.00228 0.00293 0.00054 -0.00013 0.00006 29 3PY 0.00361 0.00405 -0.00013 0.00014 0.00013 30 3PZ 0.00652 0.00195 -0.00006 -0.00013 -0.00070 26 27 28 29 30 26 4 H 1S 0.21315 27 2S 0.12625 0.08716 28 3PX -0.00304 -0.00080 0.00066 29 3PY -0.00521 -0.00214 0.00007 0.00046 30 3PZ 0.00902 0.00371 -0.00011 -0.00022 0.00072 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06133 2 2S -0.02618 0.38821 3 2PX 0.00000 0.00000 0.65694 4 2PY 0.00000 0.00000 0.00000 0.46060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46060 6 3S -0.03399 0.33093 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.28269 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11313 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11313 10 4XX -0.00034 -0.01302 0.00000 0.00000 0.00000 11 4YY -0.00067 -0.00365 0.00000 0.00000 0.00000 12 4ZZ -0.00067 -0.00365 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 -0.00193 0.02934 0.01027 0.08656 0.00000 17 2S -0.00013 0.00033 0.00441 0.03524 0.00000 18 3PX -0.00008 0.00092 0.00171 0.00103 0.00000 19 3PY -0.00041 0.00452 0.00139 0.00243 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00195 21 3 H 1S -0.00193 0.02934 0.01027 0.02164 0.06492 22 2S -0.00013 0.00033 0.00441 0.00881 0.02643 23 3PX -0.00008 0.00092 0.00170 0.00026 0.00077 24 3PY -0.00010 0.00113 0.00035 0.00026 0.00180 25 3PZ -0.00031 0.00339 0.00104 0.00180 0.00051 26 4 H 1S -0.00193 0.02934 0.01027 0.02164 0.06492 27 2S -0.00013 0.00033 0.00441 0.00881 0.02643 28 3PX -0.00008 0.00092 0.00170 0.00026 0.00077 29 3PY -0.00010 0.00113 0.00035 0.00026 0.00180 30 3PZ -0.00031 0.00339 0.00104 0.00180 0.00051 6 7 8 9 10 6 3S 0.51950 7 3PX 0.00000 0.45400 8 3PY 0.00000 0.00000 0.10304 9 3PZ 0.00000 0.00000 0.00000 0.10304 10 4XX -0.02044 0.00000 0.00000 0.00000 0.00264 11 4YY -0.00273 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00273 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 0.03672 0.01214 0.06772 0.00000 -0.00002 17 2S -0.01264 0.00989 0.04574 0.00000 0.00127 18 3PX 0.00097 0.00323 0.00028 0.00000 0.00008 19 3PY 0.00262 0.00053 0.00011 0.00000 -0.00005 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03672 0.01214 0.01693 0.05079 -0.00002 22 2S -0.01264 0.00989 0.01143 0.03430 0.00127 23 3PX 0.00097 0.00322 0.00007 0.00021 0.00008 24 3PY 0.00065 0.00013 0.00063 0.00049 -0.00001 25 3PZ 0.00196 0.00040 0.00049 -0.00004 -0.00003 26 4 H 1S 0.03672 0.01214 0.01693 0.05079 -0.00002 27 2S -0.01264 0.00989 0.01143 0.03430 0.00127 28 3PX 0.00097 0.00322 0.00007 0.00021 0.00008 29 3PY 0.00065 0.00013 0.00063 0.00049 -0.00001 30 3PZ 0.00196 0.00040 0.00049 -0.00004 -0.00003 11 12 13 14 15 11 4YY 0.00057 12 4ZZ -0.00002 0.00057 13 4XY 0.00000 0.00000 0.00140 14 4XZ 0.00000 0.00000 0.00000 0.00140 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 16 2 H 1S 0.00221 -0.00146 0.00308 0.00000 0.00000 17 2S 0.00196 -0.00218 0.00043 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00007 0.00000 0.00000 19 3PY -0.00003 -0.00007 0.00010 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00008 -0.00013 21 3 H 1S -0.00143 0.00040 0.00077 0.00231 0.00179 22 2S -0.00127 0.00080 0.00011 0.00032 0.00025 23 3PX 0.00000 0.00003 -0.00002 -0.00005 0.00002 24 3PY 0.00000 -0.00010 0.00001 0.00007 -0.00002 25 3PZ -0.00012 -0.00001 0.00007 0.00002 0.00002 26 4 H 1S -0.00143 0.00040 0.00077 0.00231 0.00179 27 2S -0.00127 0.00080 0.00011 0.00032 0.00025 28 3PX 0.00000 0.00003 -0.00002 -0.00005 0.00002 29 3PY 0.00000 -0.00010 0.00001 0.00007 -0.00002 30 3PZ -0.00012 -0.00001 0.00007 0.00002 0.00002 16 17 18 19 20 16 2 H 1S 0.21315 17 2S 0.08311 0.08716 18 3PX 0.00000 0.00000 0.00066 19 3PY 0.00000 0.00000 0.00000 0.00085 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00101 -0.00842 0.00000 0.00013 0.00013 22 2S -0.00842 -0.01519 0.00000 -0.00003 0.00027 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00025 0.00038 0.00000 0.00002 0.00001 25 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 26 4 H 1S -0.00101 -0.00842 0.00000 0.00013 0.00013 27 2S -0.00842 -0.01519 0.00000 -0.00003 0.00027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00025 0.00038 0.00000 0.00002 0.00001 30 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21315 22 2S 0.08311 0.08716 23 3PX 0.00000 0.00000 0.00066 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 26 4 H 1S -0.00101 -0.00842 0.00000 0.00000 0.00026 27 2S -0.00842 -0.01518 0.00000 0.00000 0.00023 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00026 0.00023 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21315 27 2S 0.08311 0.08716 28 3PX 0.00000 0.00000 0.00066 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: 1 1 1 N 1S 1.99184 2 2S 0.77795 3 2PX 0.99296 4 2PY 0.76453 5 2PZ 0.76453 6 3S 0.87352 7 3PX 0.81404 8 3PY 0.38911 9 3PZ 0.38911 10 4XX -0.02726 11 4YY -0.00795 12 4ZZ -0.00795 13 4XY 0.00683 14 4XZ 0.00683 15 4YZ 0.00440 16 2 H 1S 0.52253 17 2S 0.20783 18 3PX 0.00876 19 3PY 0.01224 20 3PZ 0.00448 21 3 H 1S 0.52253 22 2S 0.20783 23 3PX 0.00876 24 3PY 0.00642 25 3PZ 0.01030 26 4 H 1S 0.52253 27 2S 0.20783 28 3PX 0.00876 29 3PY 0.00642 30 3PZ 0.01030 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677946 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732469 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 27.7182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.0000 Z= 0.0000 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0186 YY= -5.9781 ZZ= -5.9781 XY= 0.3505 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0270 YY= 1.0135 ZZ= 1.0135 XY= 0.3505 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1687 YYY= -4.6513 ZZZ= 0.0000 XYY= 1.2251 XXY= -1.9220 XXZ= 0.0000 XZZ= 1.1504 YZZ= -0.4448 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.9002 YYYY= -11.6560 ZZZZ= -9.3201 XXXY= 0.6753 XXXZ= 0.0000 YYYX= 0.5279 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7470 XXZZ= -3.3374 YYZZ= -3.0248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4687 N-N= 1.208488197122D+01 E-N=-1.560985918417D+02 KE= 5.610338276573D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.296929 21.959019 2 O -0.843751 1.829392 3 O -0.458704 1.323174 4 O -0.458704 1.323174 5 O -0.242938 1.616932 6 V 0.086374 1.023429 7 V 0.176879 1.023753 8 V 0.176879 1.023753 9 V 0.684444 1.659692 10 V 0.684444 1.659692 11 V 0.716491 2.717183 12 V 0.874508 2.526585 13 V 0.888267 2.917013 14 V 0.888267 2.917013 15 V 1.114176 2.072682 16 V 1.432134 2.431233 17 V 1.432134 2.431233 18 V 1.900500 2.947845 19 V 2.083789 2.915823 20 V 2.220447 3.229441 21 V 2.220447 3.229441 22 V 2.427178 3.475940 23 V 2.427178 3.475941 24 V 2.727330 3.660115 25 V 3.011369 3.992535 26 V 3.011369 3.992536 27 V 3.269871 5.991646 28 V 3.440466 5.485063 29 V 3.440466 5.485063 30 V 3.943525 8.677579 Total kinetic energy from orbitals= 5.610338276573D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: JakeHooton_NH3_opt_631Gdp_repeat Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99981 -14.15881 2 N 1 S Val( 2S) 1.49012 -0.55578 3 N 1 S Ryd( 3S) 0.00035 1.18834 4 N 1 S Ryd( 4S) 0.00000 3.74439 5 N 1 px Val( 2p) 1.87546 -0.21248 6 N 1 px Ryd( 3p) 0.00583 0.72904 7 N 1 py Val( 2p) 1.37624 -0.15573 8 N 1 py Ryd( 3p) 0.00179 0.77777 9 N 1 pz Val( 2p) 1.37624 -0.15573 10 N 1 pz Ryd( 3p) 0.00179 0.77777 11 N 1 dxy Ryd( 3d) 0.00129 2.23317 12 N 1 dxz Ryd( 3d) 0.00129 2.23318 13 N 1 dyz Ryd( 3d) 0.00019 2.50382 14 N 1 dx2y2 Ryd( 3d) 0.00128 2.23704 15 N 1 dz2 Ryd( 3d) 0.00055 2.41490 16 H 2 S Val( 1S) 0.62045 0.16039 17 H 2 S Ryd( 2S) 0.00071 0.55950 18 H 2 px Ryd( 2p) 0.00064 2.38691 19 H 2 py Ryd( 2p) 0.00052 3.00069 20 H 2 pz Ryd( 2p) 0.00028 2.35151 21 H 3 S Val( 1S) 0.62045 0.16039 22 H 3 S Ryd( 2S) 0.00071 0.55950 23 H 3 px Ryd( 2p) 0.00064 2.38692 24 H 3 py Ryd( 2p) 0.00034 2.51380 25 H 3 pz Ryd( 2p) 0.00046 2.83839 26 H 4 S Val( 1S) 0.62045 0.16039 27 H 4 S Ryd( 2S) 0.00071 0.55950 28 H 4 px Ryd( 2p) 0.00064 2.38692 29 H 4 py Ryd( 2p) 0.00034 2.51380 30 H 4 pz Ryd( 2p) 0.00046 2.83839 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13220 1.99981 6.11805 0.01434 8.13220 H 2 0.37740 0.00000 0.62045 0.00214 0.62260 H 3 0.37740 0.00000 0.62045 0.00214 0.62260 H 4 0.37740 0.00000 0.62045 0.00214 0.62260 ======================================================================= * Total * 0.00000 1.99981 7.97941 0.02078 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9907% of 2) Valence 7.97941 ( 99.7426% of 8) Natural Minimal Basis 9.97922 ( 99.7922% of 10) Natural Rydberg Basis 0.02078 ( 0.2078% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.63)3p( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99513 0.00487 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.991% of 2) Valence Lewis 7.99532 ( 99.941% of 8) ================== ============================ Total Lewis 9.99513 ( 99.951% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00486 ( 0.049% of 10) ================== ============================ Total non-Lewis 0.00487 ( 0.049% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99925) BD ( 1) N 1 - H 2 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) -0.0001 -0.5209 -0.0046 0.0000 -0.2489 0.0021 0.8155 0.0294 0.0000 0.0000 0.0250 0.0000 0.0000 0.0066 0.0071 ( 31.06%) 0.5573* H 2 s( 99.92%)p 0.00( 0.08%) -0.9996 -0.0001 0.0056 -0.0285 0.0000 2. (1.99925) BD ( 1) N 1 - H 3 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.2489 -0.0021 0.4078 0.0147 0.7063 0.0254 0.0125 0.0216 0.0082 0.0005 0.0051 ( 31.06%) 0.5573* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0056 -0.0143 -0.0247 3. (1.99925) BD ( 1) N 1 - H 4 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.2489 -0.0021 0.4078 0.0147 -0.7063 -0.0254 0.0125 -0.0216 -0.0082 0.0005 0.0051 ( 31.06%) 0.5573* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0056 -0.0143 0.0247 4. (1.99981) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99756) LP ( 1) N 1 s( 18.55%)p 4.39( 81.37%)d 0.00( 0.08%) 0.0001 0.4305 -0.0115 0.0000 -0.9004 0.0539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0246 0.0142 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.04%)p99.99( 99.96%)d 0.01( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.02%)p 2.59( 0.05%)d99.99( 99.93%) 15. (0.00000) RY*(10) N 1 s( 0.01%)p 1.00( 0.02%)d99.99( 99.97%) 16. (0.00093) RY*( 1) H 2 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.6446 -0.0109 0.0000 17. (0.00041) RY*( 2) H 2 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.7569 -0.1495 0.0000 18. (0.00028) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 19. (0.00000) RY*( 4) H 2 s( 1.18%)p83.82( 98.82%) 20. (0.00093) RY*( 1) H 3 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.6446 0.0054 0.0094 21. (0.00041) RY*( 2) H 3 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.7569 0.0748 0.1295 22. (0.00028) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 -0.5000 23. (0.00000) RY*( 4) H 3 s( 1.18%)p83.82( 98.82%) 24. (0.00093) RY*( 1) H 4 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.6446 0.0054 -0.0094 25. (0.00041) RY*( 2) H 4 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.7569 0.0748 -0.1295 26. (0.00028) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 0.5000 27. (0.00000) RY*( 4) H 4 s( 1.18%)p83.82( 98.82%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 2 s( 99.92%)p 0.00( 0.08%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 3 s( 99.92%)p 0.00( 0.08%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 4 s( 99.92%)p 0.00( 0.08%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 289.5 90.0 286.3 3.2 -- -- -- 2. BD ( 1) N 1 - H 3 35.3 54.7 33.8 59.7 3.2 -- -- -- 3. BD ( 1) N 1 - H 4 144.7 54.7 146.2 59.7 3.2 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.03 1.65 0.037 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.64 1.88 0.031 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.03 1.65 0.037 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.64 1.88 0.031 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.03 1.65 0.037 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.64 1.88 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99925 -0.61648 2. BD ( 1) N 1 - H 3 1.99925 -0.61648 3. BD ( 1) N 1 - H 4 1.99925 -0.61648 4. CR ( 1) N 1 1.99981 -14.15847 5. LP ( 1) N 1 1.99756 -0.28730 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.18800 7. RY*( 2) N 1 0.00000 3.74439 8. RY*( 3) N 1 0.00000 0.73189 9. RY*( 4) N 1 0.00000 0.77521 10. RY*( 5) N 1 0.00000 0.77521 11. RY*( 6) N 1 0.00000 2.22984 12. RY*( 7) N 1 0.00000 2.22985 13. RY*( 8) N 1 0.00000 2.50156 14. RY*( 9) N 1 0.00000 2.23685 15. RY*( 10) N 1 0.00000 2.41326 16. RY*( 1) H 2 0.00093 1.36323 17. RY*( 2) H 2 0.00041 1.59347 18. RY*( 3) H 2 0.00028 2.35151 19. RY*( 4) H 2 0.00000 2.98142 20. RY*( 1) H 3 0.00093 1.36323 21. RY*( 2) H 3 0.00041 1.59346 22. RY*( 3) H 3 0.00028 2.35151 23. RY*( 4) H 3 0.00000 2.98142 24. RY*( 1) H 4 0.00093 1.36323 25. RY*( 2) H 4 0.00041 1.59346 26. RY*( 3) H 4 0.00028 2.35151 27. RY*( 4) H 4 0.00000 2.98142 28. BD*( 1) N 1 - H 2 0.00000 0.52605 29. BD*( 1) N 1 - H 3 0.00000 0.52605 30. BD*( 1) N 1 - H 4 0.00000 0.52605 ------------------------------- Total Lewis 9.99513 ( 99.9513%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00486 ( 0.0486%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.019937765 0.000000099 0.000000000 2 1 0.006645647 -0.010145943 0.000000000 3 1 0.006646059 0.005072922 0.008786301 4 1 0.006646059 0.005072922 -0.008786301 ------------------------------------------------------------------- Cartesian Forces: Max 0.019937765 RMS 0.008360755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011780894 RMS 0.008023464 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 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 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 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.35429360D-03 EMin= 5.63503365D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02018840 RMS(Int)= 0.00124227 Iteration 2 RMS(Cart)= 0.00078104 RMS(Int)= 0.00088208 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01178 0.00000 0.02463 0.02463 1.91436 R2 1.88973 0.01178 0.00000 0.02463 0.02463 1.91436 R3 1.88973 0.01178 0.00000 0.02463 0.02463 1.91436 A1 1.91063 -0.00042 0.00000 -0.02749 -0.02909 1.88154 A2 1.91063 -0.00293 0.00000 -0.03063 -0.03133 1.87930 A3 1.91063 -0.00293 0.00000 -0.03063 -0.03133 1.87930 D1 -2.09439 0.00411 0.00000 0.07118 0.06981 -2.02459 Item Value Threshold Converged? Maximum Force 0.011781 0.000015 NO RMS Force 0.008023 0.000010 NO Maximum Displacement 0.046111 0.000060 NO RMS Displacement 0.020266 0.000040 NO Predicted change in Energy=-6.695174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.188335 0.212933 0.000314 2 1 0 0.177480 -0.731747 -0.000551 3 1 0 0.177497 0.686016 0.817994 4 1 0 0.177621 0.685243 -0.817757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013036 0.000000 3 H 1.013036 1.637091 0.000000 4 H 1.013036 1.635753 1.635751 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 300.7443564 300.2184060 187.3095499 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9399804651 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.20D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlab2\Ninth NH3 Optimisation\JakeHooton_NH3_opt_631Gdp_repeat.chk" B after Tr= -0.027638 -0.000197 0.000342 Rot= 1.000000 0.000000 -0.000060 -0.000035 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5575570147 A.U. after 10 cycles NFock= 10 Conv=0.47D-09 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.007627087 0.000090291 -0.000155642 2 1 0.002566753 -0.001120773 0.000150510 3 1 0.002566858 0.000429826 0.001045744 4 1 0.002493476 0.000600655 -0.001040612 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627087 RMS 0.002607681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731772 RMS 0.001994028 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= -9.16D-04 DEPred=-6.70D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9245D-01 Trust test= 1.37D+00 RLast= 9.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48628 R2 0.00940 0.48628 R3 0.00884 0.00885 0.48518 A1 0.04171 0.04171 0.04170 0.14419 A2 0.03280 0.03280 0.03285 -0.01722 0.14258 A3 0.03280 0.03280 0.03285 -0.01722 -0.01742 D1 0.00930 0.00930 0.00922 0.00269 0.00119 A3 D1 A3 0.14258 D1 0.00119 0.01208 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.15174 0.16000 0.47687 0.47688 Eigenvalues --- 0.51134 RFO step: Lambda=-1.99775196D-04 EMin= 3.86346611D-02 Quartic linear search produced a step of 0.56025. Iteration 1 RMS(Cart)= 0.02406838 RMS(Int)= 0.00194475 Iteration 2 RMS(Cart)= 0.00095169 RMS(Int)= 0.00166038 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00166038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91436 0.00197 0.01380 -0.00349 0.01031 1.92467 R2 1.91436 0.00197 0.01380 -0.00349 0.01031 1.92467 R3 1.91436 0.00202 0.01380 -0.00333 0.01047 1.92483 A1 1.88154 -0.00057 -0.01630 -0.02078 -0.04013 1.84141 A2 1.87930 -0.00202 -0.01755 -0.01964 -0.03831 1.84099 A3 1.87930 -0.00202 -0.01756 -0.01964 -0.03831 1.84099 D1 -2.02459 0.00273 0.03911 0.04428 0.08065 -1.94394 Item Value Threshold Converged? Maximum Force 0.002732 0.000015 NO RMS Force 0.001994 0.000010 NO Maximum Displacement 0.050323 0.000060 NO RMS Displacement 0.024390 0.000040 NO Predicted change in Energy=-2.158097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.214965 0.213064 0.000088 2 1 0 0.186398 -0.723009 -0.000093 3 1 0 0.186415 0.681250 0.810656 4 1 0 0.186413 0.681140 -0.810651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018492 0.000000 3 H 1.018491 1.621499 0.000000 4 H 1.018576 1.621308 1.621307 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 292.9579990 292.8872653 190.7510997 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8897875790 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlab2\Ninth NH3 Optimisation\JakeHooton_NH3_opt_631Gdp_repeat.chk" B after Tr= -0.030216 0.000140 -0.000242 Rot= 1.000000 0.000000 0.000049 0.000029 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5577652417 A.U. after 10 cycles NFock= 10 Conv=0.57D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000981270 0.000048931 -0.000085028 2 1 -0.000313152 0.000035115 0.000027666 3 1 -0.000313079 -0.000041437 -0.000016356 4 1 -0.000355038 -0.000042609 0.000073718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981270 RMS 0.000329884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359257 RMS 0.000260928 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-04 DEPred=-2.16D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1991D-01 Trust test= 9.65D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48900 R2 0.01211 0.48900 R3 0.01204 0.01204 0.48887 A1 0.05830 0.05830 0.05844 0.13381 A2 0.03658 0.03658 0.03645 -0.02924 0.13651 A3 0.03658 0.03658 0.03645 -0.02924 -0.02349 D1 0.02451 0.02451 0.02492 0.00859 -0.00448 A3 D1 A3 0.13651 D1 -0.00449 0.02868 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04275 0.15075 0.16000 0.47688 0.47689 Eigenvalues --- 0.52079 RFO step: Lambda=-1.13925265D-07 EMin= 4.27511677D-02 Quartic linear search produced a step of -0.10939. Iteration 1 RMS(Cart)= 0.00279348 RMS(Int)= 0.00011078 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00011012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92467 -0.00016 -0.00113 0.00015 -0.00098 1.92369 R2 1.92467 -0.00016 -0.00113 0.00015 -0.00098 1.92369 R3 1.92483 -0.00022 -0.00115 0.00005 -0.00110 1.92373 A1 1.84141 0.00005 0.00439 -0.00048 0.00411 1.84552 A2 1.84099 0.00036 0.00419 0.00039 0.00465 1.84565 A3 1.84099 0.00036 0.00419 0.00039 0.00465 1.84565 D1 -1.94394 -0.00035 -0.00882 0.00022 -0.00842 -1.95236 Item Value Threshold Converged? Maximum Force 0.000359 0.000015 NO RMS Force 0.000261 0.000010 NO Maximum Displacement 0.005582 0.000060 NO RMS Displacement 0.002792 0.000040 NO Predicted change in Energy=-3.814466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.212011 0.213118 -0.000005 2 1 0 0.185429 -0.724066 0.000033 3 1 0 0.185446 0.681670 0.811635 4 1 0 0.185398 0.681724 -0.811663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.623204 0.000000 4 H 1.017995 1.623298 1.623298 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7441825 293.7093906 190.3059098 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944120968 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlab2\Ninth NH3 Optimisation\JakeHooton_NH3_opt_631Gdp_repeat.chk" B after Tr= 0.003340 0.000057 -0.000099 Rot= 1.000000 0.000000 0.000020 0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577687215 A.U. after 7 cycles NFock= 7 Conv=0.93D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007295 0.000002476 -0.000004232 2 1 -0.000001759 0.000004232 -0.000009150 3 1 -0.000001733 0.000005792 -0.000008259 4 1 -0.000003803 -0.000012500 0.000021641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021641 RMS 0.000008784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024497 RMS 0.000011830 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.48D-06 DEPred=-3.81D-06 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3802D-01 3.4751D-02 Trust test= 9.12D-01 RLast= 1.16D-02 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48956 R2 0.01267 0.48956 R3 0.01209 0.01209 0.48801 A1 0.04830 0.04830 0.04833 0.12602 A2 0.03256 0.03256 0.03339 -0.03182 0.13754 A3 0.03255 0.03256 0.03339 -0.03182 -0.02246 D1 0.01770 0.01770 0.01702 0.00405 -0.00781 A3 D1 A3 0.13754 D1 -0.00781 0.02806 ITU= 1 1 1 0 Eigenvalues --- 0.04616 0.15339 0.16000 0.47661 0.47688 Eigenvalues --- 0.52070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99706 0.00294 Iteration 1 RMS(Cart)= 0.00005271 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92369 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92369 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84552 0.00001 -0.00001 0.00008 0.00007 1.84559 A2 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 A3 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 D1 -1.95236 0.00000 0.00002 -0.00005 -0.00003 -1.95239 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000079 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-1.634548D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.212018 0.213111 0.000008 2 1 0 0.185429 -0.724067 -0.000004 3 1 0 0.185446 0.681703 0.811617 4 1 0 0.185405 0.681700 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623243 0.000000 4 H 1.017970 1.623238 1.623238 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7319842 293.7300636 190.3122168 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945409975 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlab2\Ninth NH3 Optimisation\JakeHooton_NH3_opt_631Gdp_repeat.chk" B after Tr= -0.000007 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000003 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=992383. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577687231 A.U. after 6 cycles NFock= 6 Conv=0.18D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001007 -0.000000579 0.000001021 2 1 -0.000000526 0.000001947 0.000000418 3 1 -0.000000490 -0.000001340 -0.000001481 4 1 0.000000010 -0.000000028 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001993 RMS 0.000001098 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.61D-09 DEPred=-1.63D-09 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.25D-04 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48665 R2 0.00975 0.48661 R3 -0.00252 -0.00254 0.48483 A1 0.04963 0.04964 0.04609 0.11881 A2 0.02410 0.02410 0.03356 -0.03361 0.13941 A3 0.02410 0.02410 0.03357 -0.03362 -0.02058 D1 0.01311 0.01312 0.02057 -0.00181 -0.00473 A3 D1 A3 0.13942 D1 -0.00473 0.02846 ITU= 0 1 1 1 0 Eigenvalues --- 0.04638 0.15852 0.16000 0.47688 0.48715 Eigenvalues --- 0.49991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98664 0.01324 0.00012 Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95239 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000005 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-9.687887D-12 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) 105.7447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7444 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.212018 0.213111 0.000008 2 1 0 0.185429 -0.724067 -0.000004 3 1 0 0.185446 0.681703 0.811617 4 1 0 0.185405 0.681700 -0.811621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017972 0.000000 3 H 1.017972 1.623243 0.000000 4 H 1.017970 1.623238 1.623238 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7319842 293.7300636 190.3122168 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24222 2.34640 2.34640 2.79257 2.95069 Alpha virt. eigenvalues -- 2.95069 3.19853 3.42896 3.42897 3.90461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 -0.16191 3 2PX 0.00146 0.10802 0.00001 0.00001 0.55313 4 2PY 0.00000 0.00000 0.39570 -0.26954 0.00000 5 2PZ 0.00000 0.00000 0.26954 0.39570 -0.00001 6 3S 0.00385 0.41232 0.00000 0.00000 -0.35251 7 3PX -0.00028 0.04823 0.00000 0.00001 0.45261 8 3PY 0.00000 0.00000 0.19045 -0.12972 0.00000 9 3PZ 0.00000 0.00000 0.12972 0.19045 -0.00001 10 4XX -0.00810 -0.01070 0.00000 0.00000 0.03761 11 4YY -0.00795 -0.00785 -0.00974 0.00663 -0.00275 12 4ZZ -0.00795 -0.00785 0.00974 -0.00663 -0.00275 13 4XY 0.00000 0.00000 0.02465 -0.01679 0.00000 14 4XZ 0.00000 0.00000 0.01679 0.02465 0.00000 15 4YZ 0.00000 0.00000 0.00766 0.01124 0.00000 16 2 H 1S 0.00011 0.14703 -0.23341 0.15899 0.06580 17 2S -0.00042 0.02021 -0.17338 0.11810 0.06993 18 3PX 0.00007 -0.00522 0.00568 -0.00387 0.01563 19 3PY -0.00024 0.01834 -0.00585 0.00399 0.00422 20 3PZ 0.00000 0.00000 0.00738 0.01083 0.00000 21 3 H 1S 0.00011 0.14703 0.25440 0.12265 0.06580 22 2S -0.00042 0.02021 0.18896 0.09110 0.06993 23 3PX 0.00007 -0.00522 -0.00619 -0.00298 0.01563 24 3PY 0.00012 -0.00917 0.00174 -0.01176 -0.00211 25 3PZ 0.00021 -0.01588 -0.00837 0.00324 -0.00365 26 4 H 1S 0.00011 0.14703 -0.02098 -0.28164 0.06580 27 2S -0.00042 0.02021 -0.01559 -0.20920 0.06993 28 3PX 0.00007 -0.00522 0.00051 0.00685 0.01563 29 3PY 0.00012 -0.00917 0.01158 0.00269 -0.00211 30 3PZ -0.00021 0.01588 0.00608 -0.00660 0.00365 6 7 8 9 10 V V V V V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16740 0.00000 0.00000 0.00000 0.00000 3 2PX 0.19607 0.00000 0.00001 0.00000 0.00000 4 2PY 0.00000 0.37304 -0.18405 0.17126 -0.30106 5 2PZ 0.00000 0.18405 0.37304 -0.30106 -0.17126 6 3S 1.81056 0.00000 -0.00001 -0.00001 0.00000 7 3PX 0.47376 0.00001 0.00002 0.00002 0.00001 8 3PY 0.00000 0.89886 -0.44348 -0.53782 0.94546 9 3PZ -0.00001 0.44348 0.89886 0.94546 0.53782 10 4XX -0.03140 0.00000 0.00000 0.00000 0.00000 11 4YY -0.04056 0.00559 -0.00276 -0.05835 0.10257 12 4ZZ -0.04056 -0.00559 0.00276 0.05835 -0.10257 13 4XY 0.00000 0.01299 -0.00641 0.04267 -0.07502 14 4XZ 0.00000 0.00641 0.01299 -0.07502 -0.04268 15 4YZ 0.00000 -0.00318 -0.00645 -0.11844 -0.06737 16 2 H 1S -0.05315 0.09248 -0.04563 -0.38138 0.67044 17 2S -0.91770 1.46349 -0.72205 0.07444 -0.13085 18 3PX -0.00265 0.00483 -0.00238 -0.00789 0.01388 19 3PY 0.00815 -0.00012 0.00006 -0.00411 0.00723 20 3PZ 0.00000 0.00356 0.00722 0.04704 0.02676 21 3 H 1S -0.05315 -0.08576 -0.05728 -0.38994 -0.66550 22 2S -0.91770 -1.35706 -0.90639 0.07611 0.12989 23 3PX -0.00265 -0.00448 -0.00299 -0.00807 -0.01377 24 3PY -0.00408 0.00382 -0.00584 -0.03833 0.02728 25 3PZ -0.00706 -0.00233 0.00328 0.02699 -0.00746 26 4 H 1S -0.05315 -0.00673 0.10291 0.77130 -0.00494 27 2S -0.91770 -0.10643 1.62846 -0.15053 0.00096 28 3PX -0.00265 -0.00035 0.00537 0.01596 -0.00010 29 3PY -0.00408 0.00696 0.00052 -0.00386 0.04689 30 3PZ 0.00706 0.00403 0.00015 0.00738 0.02701 11 12 13 14 15 V V V V V Eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 1 1 N 1S -0.01152 0.00000 0.00001 0.06787 -0.07921 2 2S 0.12801 0.00001 -0.00006 -0.67783 -1.49879 3 2PX -0.96690 -0.00001 -0.00003 -0.07973 -0.15967 4 2PY 0.00000 -0.79066 0.40304 -0.00004 0.00000 5 2PZ 0.00002 -0.40304 -0.79066 0.00006 0.00000 6 3S 0.16742 -0.00001 0.00009 1.06780 3.94924 7 3PX 1.13534 0.00002 0.00003 -0.05472 0.74733 8 3PY 0.00000 1.38026 -0.70359 0.00007 0.00001 9 3PZ -0.00002 0.70359 1.38026 -0.00010 -0.00002 10 4XX 0.04337 0.00000 -0.00001 -0.21488 -0.04251 11 4YY 0.08155 -0.13012 0.06633 0.05897 -0.37783 12 4ZZ 0.08155 0.13012 -0.06633 0.05898 -0.37783 13 4XY 0.00000 0.11466 -0.05845 0.00001 0.00000 14 4XZ 0.00000 0.05845 0.11466 0.00000 -0.00001 15 4YZ 0.00000 0.07659 0.15025 -0.00001 0.00000 16 2 H 1S -0.00346 -0.41151 0.20982 0.64626 -0.30288 17 2S -0.20536 1.41198 -0.71981 -0.58617 -0.77973 18 3PX 0.00869 -0.06858 0.03496 -0.01077 0.08701 19 3PY -0.05280 0.13179 -0.06719 -0.11195 0.01879 20 3PZ 0.00000 -0.01651 -0.03239 0.00000 0.00000 21 3 H 1S -0.00346 0.38740 0.25154 0.64627 -0.30288 22 2S -0.20536 -1.32931 -0.86298 -0.58620 -0.77973 23 3PX 0.00870 0.06457 0.04191 -0.01077 0.08701 24 3PY 0.02640 0.04489 0.06669 0.05597 -0.00939 25 3PZ 0.04573 0.11734 0.05451 0.09696 -0.01627 26 4 H 1S -0.00345 0.02408 -0.46120 0.64633 -0.30288 27 2S -0.20536 -0.08265 1.58264 -0.58638 -0.77974 28 3PX 0.00869 0.00401 -0.07687 -0.01076 0.08701 29 3PY 0.02640 -0.02759 -0.07550 0.05598 -0.00939 30 3PZ -0.04573 -0.02484 0.12698 -0.09697 0.01627 16 17 18 19 20 V V V V V Eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65058 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01946 0.00000 0.00000 4 2PY -0.01674 0.00967 0.00000 0.00000 -0.13957 5 2PZ -0.00967 -0.01674 0.00000 0.00000 -0.07582 6 3S 0.00000 -0.00001 1.92979 0.00000 0.00000 7 3PX 0.00000 0.00000 0.68224 0.00000 0.00001 8 3PY -0.13460 0.07777 0.00000 -0.00001 0.60791 9 3PZ -0.07777 -0.13460 -0.00002 -0.00001 0.33022 10 4XX 0.00001 0.00002 -0.87790 0.00000 0.00000 11 4YY 0.30974 -0.17897 0.25682 0.00001 -0.34173 12 4ZZ -0.30975 0.17895 0.25682 -0.00001 0.34173 13 4XY 0.44839 -0.25909 0.00000 0.00000 0.19881 14 4XZ 0.25907 0.44840 0.00003 0.00000 0.10800 15 4YZ -0.20667 -0.35765 0.00000 0.00000 0.21434 16 2 H 1S -0.06436 0.03719 -0.47185 -0.00001 0.45970 17 2S -0.02397 0.01385 -0.28017 0.00000 0.00462 18 3PX -0.23361 0.13499 -0.22798 0.00002 -0.31174 19 3PY -0.08891 0.05137 -0.00653 0.00000 -0.41451 20 3PZ 0.13760 0.23814 0.00000 0.58771 -0.16499 21 3 H 1S 0.06439 0.03715 -0.47185 0.00001 -0.44610 22 2S 0.02398 0.01384 -0.28017 0.00000 -0.00448 23 3PX 0.23370 0.13483 -0.22798 -0.00001 0.30251 24 3PY 0.07455 -0.23197 0.00327 0.50897 -0.35749 25 3PZ -0.14575 0.07468 0.00566 -0.29385 -0.25809 26 4 H 1S -0.00003 -0.07433 -0.47185 0.00000 -0.01359 27 2S -0.00001 -0.02769 -0.28017 0.00000 -0.00014 28 3PX -0.00009 -0.26981 -0.22798 -0.00001 0.00921 29 3PY 0.23820 0.05126 0.00326 -0.50896 -0.30541 30 3PZ 0.13749 -0.08896 -0.00565 -0.29385 -0.16217 21 22 23 24 25 V V V V V Eigenvalues -- 2.24222 2.34640 2.34640 2.79257 2.95069 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15530 0.00000 3 2PX 0.00000 0.00000 0.00000 0.09996 0.00000 4 2PY 0.07582 0.11531 0.13259 0.00000 -0.01727 5 2PZ -0.13957 -0.13259 0.11531 0.00000 0.03207 6 3S -0.00001 -0.00001 0.00000 0.40948 0.00000 7 3PX 0.00001 0.00000 0.00000 0.50872 -0.00001 8 3PY -0.33022 0.04037 0.04643 0.00000 0.17695 9 3PZ 0.60791 -0.04642 0.04037 -0.00001 -0.32845 10 4XX 0.00001 0.00003 -0.00002 0.76676 -0.00002 11 4YY 0.18563 0.22878 0.26305 -0.29376 0.31169 12 4ZZ -0.18564 -0.22880 -0.26303 -0.29376 -0.31167 13 4XY -0.10798 -0.38695 -0.44493 0.00000 0.26868 14 4XZ 0.19879 0.44491 -0.38696 -0.00003 -0.49871 15 4YZ 0.39460 0.30376 -0.26416 0.00000 0.66807 16 2 H 1S -0.24971 -0.22444 -0.25806 -0.07341 0.00395 17 2S -0.00251 0.17927 0.20613 -0.12524 0.07370 18 3PX 0.16933 -0.38595 -0.44377 -0.56269 0.18352 19 3PY 0.22517 0.02544 0.02925 -0.30778 0.04780 20 3PZ -0.30377 0.23068 -0.20061 0.00001 0.69799 21 3 H 1S -0.27325 -0.11127 0.32341 -0.07341 0.00438 22 2S -0.00274 0.08888 -0.25832 -0.12524 0.08163 23 3PX 0.18529 -0.19133 0.55613 -0.56268 0.20325 24 3PY 0.13209 -0.25665 -0.06780 0.15389 -0.61073 25 3PZ -0.36078 0.13362 0.08147 0.26656 0.29147 26 4 H 1S 0.52296 0.33572 -0.06534 -0.07341 -0.00833 27 2S 0.00526 -0.26814 0.05219 -0.12524 -0.15533 28 3PX -0.35465 0.57729 -0.11236 -0.56270 -0.38676 29 3PY 0.22800 -0.03155 -0.26358 0.15389 0.07058 30 3PZ -0.41286 -0.06218 -0.14362 -0.26653 -0.07555 26 27 28 29 30 V V V V V Eigenvalues -- 2.95069 3.19853 3.42896 3.42897 3.90461 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43094 2 2S 0.00000 0.72564 0.00000 -0.00001 0.89693 3 2PX 0.00000 0.41191 0.00001 0.00001 -0.39011 4 2PY 0.03207 0.00000 0.74255 -0.39379 0.00000 5 2PZ 0.01728 -0.00001 0.39379 0.74255 0.00001 6 3S 0.00000 2.02298 0.00000 -0.00002 2.56987 7 3PX 0.00000 0.40234 0.00001 0.00002 0.18348 8 3PY -0.32845 0.00000 0.86626 -0.45940 0.00000 9 3PZ -0.17695 -0.00001 0.45940 0.86626 -0.00001 10 4XX -0.00001 -0.69944 0.00001 0.00004 -1.34712 11 4YY -0.57858 -0.11244 -0.72673 0.38541 -1.76463 12 4ZZ 0.57859 -0.11245 0.72671 -0.38544 -1.76463 13 4XY -0.49869 0.00000 0.78615 -0.41689 0.00000 14 4XZ -0.26864 0.00002 0.41693 0.78612 -0.00001 15 4YZ 0.35992 0.00001 0.44501 0.83917 0.00000 16 2 H 1S -0.00734 -0.41679 0.92005 -0.48792 0.42436 17 2S -0.13680 -0.45541 0.57189 -0.30328 -0.38183 18 3PX -0.34062 0.28784 -0.41014 0.21750 -0.25283 19 3PY -0.08872 -0.66576 0.97974 -0.51958 0.43627 20 3PZ 0.37603 -0.00001 -0.03951 -0.07453 0.00001 21 3 H 1S 0.00709 -0.41679 -0.88259 -0.55282 0.42437 22 2S 0.13223 -0.45541 -0.54860 -0.34362 -0.38183 23 3PX 0.32923 0.28785 0.39345 0.24645 -0.25283 24 3PY 0.31780 0.33288 0.43115 0.35626 -0.21814 25 3PZ -0.28250 0.57656 0.83631 0.47406 -0.37782 26 4 H 1S 0.00025 -0.41678 -0.03747 1.04077 0.42437 27 2S 0.00458 -0.45540 -0.02329 0.64692 -0.38183 28 3PX 0.01140 0.28782 0.01670 -0.46392 -0.25281 29 3PY 0.68484 0.33287 -0.05306 -0.55677 -0.21814 30 3PZ 0.39882 -0.57656 -0.07671 0.95830 0.37783 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.04429 -0.08928 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.21145 0.45690 -0.30088 0.00000 0.00001 7 3PX 0.04941 -0.10652 0.51113 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00000 0.22065 10 4XX -0.00603 -0.02163 0.03927 0.00000 0.00000 11 4YY -0.01305 -0.00618 -0.00476 -0.01128 0.00000 12 4ZZ -0.01305 -0.00618 -0.00476 0.01128 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02856 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02856 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01303 16 2 H 1S -0.04860 0.10083 0.10456 -0.27043 0.00000 17 2S 0.00179 -0.00589 0.08173 -0.20087 0.00000 18 3PX 0.00462 -0.00939 0.01617 0.00658 0.00000 19 3PY -0.00717 0.01385 0.00863 -0.00678 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01255 21 3 H 1S -0.04860 0.10083 0.10456 0.13522 0.23420 22 2S 0.00179 -0.00589 0.08173 0.10044 0.17396 23 3PX 0.00462 -0.00939 0.01617 -0.00329 -0.00570 24 3PY 0.00359 -0.00692 -0.00431 0.00772 -0.00837 25 3PZ 0.00621 -0.01199 -0.00747 -0.00837 -0.00195 26 4 H 1S -0.04860 0.10083 0.10455 0.13522 -0.23420 27 2S 0.00179 -0.00589 0.08172 0.10044 -0.17396 28 3PX 0.00462 -0.00939 0.01617 -0.00329 0.00570 29 3PY 0.00359 -0.00692 -0.00431 0.00772 0.00837 30 3PZ -0.00621 0.01199 0.00747 0.00837 -0.00195 6 7 8 9 10 6 3S 0.58858 7 3PX -0.27933 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00001 -0.00001 0.00000 0.10620 10 4XX -0.03540 0.03302 0.00000 0.00000 0.00319 11 4YY -0.00459 -0.00324 -0.00543 0.00000 0.00009 12 4ZZ -0.00459 -0.00324 0.00543 0.00000 0.00009 13 4XY 0.00000 0.00000 0.01374 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01374 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00627 0.00000 16 2 H 1S 0.07486 0.07374 -0.13015 0.00000 0.00180 17 2S -0.03264 0.06525 -0.09668 0.00000 0.00483 18 3PX -0.01532 0.01365 0.00317 0.00000 0.00129 19 3PY 0.01215 0.00559 -0.00326 0.00000 -0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00604 0.00000 21 3 H 1S 0.07486 0.07375 0.06508 0.11272 0.00180 22 2S -0.03264 0.06526 0.04834 0.08372 0.00483 23 3PX -0.01533 0.01365 -0.00158 -0.00274 0.00129 24 3PY -0.00607 -0.00279 0.00371 -0.00403 0.00004 25 3PZ -0.01052 -0.00484 -0.00403 -0.00094 0.00006 26 4 H 1S 0.07486 0.07374 0.06508 -0.11272 0.00180 27 2S -0.03264 0.06525 0.04834 -0.08373 0.00483 28 3PX -0.01532 0.01365 -0.00158 0.00274 0.00129 29 3PY -0.00607 -0.00279 0.00371 0.00403 0.00004 30 3PZ 0.01052 0.00484 0.00403 -0.00094 -0.00006 11 12 13 14 15 11 4YY 0.00054 12 4ZZ -0.00001 0.00054 13 4XY -0.00070 0.00070 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00081 0.00037 16 2 H 1S 0.00398 -0.00933 -0.01684 0.00000 0.00000 17 2S 0.00425 -0.00564 -0.01251 0.00000 0.00000 18 3PX -0.00017 0.00016 0.00041 0.00000 0.00000 19 3PY -0.00014 -0.00047 -0.00042 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00078 0.00036 21 3 H 1S -0.00600 0.00065 0.00842 0.01459 0.00665 22 2S -0.00317 0.00178 0.00626 0.01084 0.00494 23 3PX 0.00008 -0.00009 -0.00020 -0.00036 -0.00016 24 3PY -0.00004 0.00034 0.00048 -0.00052 -0.00024 25 3PZ 0.00047 0.00006 -0.00052 -0.00012 -0.00006 26 4 H 1S -0.00600 0.00066 0.00842 -0.01459 -0.00665 27 2S -0.00317 0.00178 0.00626 -0.01084 -0.00494 28 3PX 0.00008 -0.00009 -0.00020 0.00035 0.00016 29 3PY -0.00004 0.00034 0.00048 0.00052 0.00024 30 3PZ -0.00047 -0.00006 0.00052 -0.00012 -0.00006 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.13363 0.09861 18 3PX -0.00336 -0.00091 0.00064 19 3PY 0.00995 0.00430 -0.00016 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.02786 -0.04410 0.00246 0.00395 0.00641 22 2S -0.04410 -0.03341 0.00342 -0.00015 0.00476 23 3PX 0.00246 0.00342 0.00050 -0.00001 -0.00016 24 3PY -0.00753 -0.00405 0.00014 -0.00047 -0.00023 25 3PZ -0.00021 0.00251 -0.00007 -0.00049 -0.00005 26 4 H 1S -0.02786 -0.04410 0.00246 0.00395 -0.00641 27 2S -0.04410 -0.03341 0.00342 -0.00015 -0.00476 28 3PX 0.00246 0.00342 0.00050 -0.00001 0.00016 29 3PY -0.00753 -0.00405 0.00014 -0.00047 0.00023 30 3PZ 0.00021 -0.00251 0.00007 0.00049 -0.00005 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.13363 0.09861 23 3PX -0.00336 -0.00091 0.00064 24 3PY -0.00497 -0.00215 0.00008 0.00046 25 3PZ -0.00861 -0.00373 0.00014 0.00020 0.00069 26 4 H 1S -0.02786 -0.04410 0.00246 0.00358 -0.00662 27 2S -0.04410 -0.03341 0.00342 0.00420 -0.00225 28 3PX 0.00246 0.00342 0.00050 -0.00013 0.00009 29 3PY 0.00358 0.00420 -0.00013 0.00015 0.00013 30 3PZ 0.00662 0.00225 -0.00009 -0.00013 -0.00068 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09861 28 3PX -0.00336 -0.00091 0.00064 29 3PY -0.00497 -0.00215 0.00008 0.00046 30 3PZ 0.00861 0.00373 -0.00014 -0.00020 0.00069 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.63525 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45846 6 3S -0.03634 0.35433 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.26543 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 0.11458 10 4XX -0.00030 -0.01376 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00066 -0.00393 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 0.02604 0.01324 0.08075 0.00000 17 2S 0.00014 -0.00249 0.00622 0.03604 0.00000 18 3PX -0.00009 0.00117 0.00107 0.00125 0.00000 19 3PY -0.00034 0.00408 0.00164 0.00205 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 21 3 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 22 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 23 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 24 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 25 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 26 4 H 1S -0.00165 0.02604 0.01324 0.02019 0.06056 27 2S 0.00014 -0.00249 0.00622 0.00901 0.02703 28 3PX -0.00009 0.00117 0.00107 0.00031 0.00094 29 3PY -0.00009 0.00102 0.00041 0.00027 0.00163 30 3PZ -0.00026 0.00306 0.00123 0.00163 0.00037 6 7 8 9 10 6 3S 0.58858 7 3PX 0.00000 0.41437 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.10620 10 4XX -0.02373 0.00000 0.00000 0.00000 0.00319 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00308 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 0.01593 0.06631 0.00000 0.00036 17 2S -0.02294 0.01370 0.04786 0.00000 0.00188 18 3PX 0.00128 0.00263 0.00036 0.00000 0.00008 19 3PY 0.00239 0.00064 0.00009 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00145 0.00000 21 3 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 22 2S -0.02294 0.01370 0.01197 0.03590 0.00188 23 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 24 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 25 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 26 4 H 1S 0.03036 0.01593 0.01658 0.04973 0.00036 27 2S -0.02294 0.01370 0.01197 0.03590 0.00188 28 3PX 0.00128 0.00263 0.00009 0.00027 0.00008 29 3PY 0.00060 0.00016 0.00065 0.00047 0.00000 30 3PZ 0.00179 0.00048 0.00047 -0.00004 -0.00001 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00000 0.00054 13 4XY 0.00000 0.00000 0.00178 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 16 2 H 1S 0.00181 -0.00134 0.00386 0.00000 0.00000 17 2S 0.00188 -0.00213 0.00059 0.00000 0.00000 18 3PX 0.00005 -0.00001 -0.00006 0.00000 0.00000 19 3PY -0.00004 -0.00006 0.00011 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00011 -0.00011 21 3 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 22 2S -0.00125 0.00076 0.00015 0.00044 0.00024 23 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 24 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 25 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 26 4 H 1S -0.00133 0.00025 0.00097 0.00290 0.00156 27 2S -0.00125 0.00076 0.00015 0.00044 0.00024 28 3PX -0.00001 0.00002 -0.00002 -0.00005 0.00003 29 3PY 0.00000 -0.00009 0.00002 0.00009 -0.00002 30 3PZ -0.00011 -0.00001 0.00009 0.00002 0.00001 16 17 18 19 20 16 2 H 1S 0.21141 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00064 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 21 3 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 22 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 25 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 26 4 H 1S -0.00096 -0.00844 0.00000 0.00014 0.00013 27 2S -0.00844 -0.01564 0.00000 -0.00002 0.00028 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00027 0.00042 0.00000 0.00002 0.00001 30 3PZ 0.00000 -0.00015 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21141 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00064 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 26 4 H 1S -0.00096 -0.00844 0.00000 0.00000 0.00027 27 2S -0.00844 -0.01564 0.00000 0.00000 0.00027 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00027 0.00027 0.00000 0.00000 0.00004 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00064 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79169 3 2PX 0.96721 4 2PY 0.75595 5 2PZ 0.75595 6 3S 0.90994 7 3PX 0.77849 8 3PY 0.39489 9 3PZ 0.39489 10 4XX -0.02764 11 4YY -0.00879 12 4ZZ -0.00879 13 4XY 0.00869 14 4XZ 0.00869 15 4YZ 0.00389 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00837 19 3PY 0.01165 20 3PZ 0.00448 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00837 24 3PY 0.00627 25 3PZ 0.00986 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00837 29 3PY 0.00627 30 3PZ 0.00986 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703107 0.337975 0.337975 0.337975 2 H 0.337975 0.487753 -0.032369 -0.032369 3 H 0.337975 -0.032369 0.487753 -0.032369 4 H 0.337975 -0.032369 -0.032369 0.487753 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 28.4213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0651 YY= -6.1591 ZZ= -6.1591 XY= 0.3935 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9373 YY= 0.9687 ZZ= 0.9687 XY= 0.3935 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0897 YYY= -4.7066 ZZZ= -0.0002 XYY= 1.5048 XXY= -1.9319 XXZ= -0.0001 XZZ= 1.4210 YZZ= -0.5437 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7686 YYYY= -12.0499 ZZZZ= -9.7161 XXXY= 0.8716 XXXZ= 0.0000 YYYX= 0.6861 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8959 XXZZ= -3.4842 YYZZ= -3.1907 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5430 N-N= 1.189454099748D+01 E-N=-1.556686198096D+02 KE= 5.604585470329D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.305680 21.960789 2 O -0.844661 1.812564 3 O -0.450298 1.310115 4 O -0.450298 1.310117 5 O -0.253177 1.629343 6 V 0.079853 1.024134 7 V 0.169228 1.055072 8 V 0.169228 1.055071 9 V 0.678511 1.653212 10 V 0.678512 1.653214 11 V 0.714369 2.707925 12 V 0.875555 2.900607 13 V 0.875556 2.900607 14 V 0.885536 2.592113 15 V 1.133724 2.048002 16 V 1.418783 2.413207 17 V 1.418785 2.413208 18 V 1.830506 2.869826 19 V 2.093777 2.922635 20 V 2.242217 3.248029 21 V 2.242221 3.248030 22 V 2.346398 3.392917 23 V 2.346398 3.392915 24 V 2.792574 3.726782 25 V 2.950689 3.924533 26 V 2.950693 3.924537 27 V 3.198533 5.751777 28 V 3.428962 5.351934 29 V 3.428966 5.351942 30 V 3.904612 8.821250 Total kinetic energy from orbitals= 5.604585470329D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: JakeHooton_NH3_opt_631Gdp_repeat Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53303 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20837 4 N 1 S Ryd( 4S) 0.00000 3.73004 5 N 1 px Val( 2p) 1.83297 -0.21388 6 N 1 px Ryd( 3p) 0.00520 0.73498 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.37252 -0.16298 10 N 1 pz Ryd( 3p) 0.00158 0.77568 11 N 1 dxy Ryd( 3d) 0.00163 2.29433 12 N 1 dxz Ryd( 3d) 0.00163 2.29433 13 N 1 dyz Ryd( 3d) 0.00016 2.41119 14 N 1 dx2y2 Ryd( 3d) 0.00149 2.16256 15 N 1 dz2 Ryd( 3d) 0.00060 2.32831 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00066 2.40557 19 H 2 py Ryd( 2p) 0.00053 2.93333 20 H 2 pz Ryd( 2p) 0.00034 2.31980 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00066 2.40558 24 H 3 py Ryd( 2p) 0.00039 2.47318 25 H 3 pz Ryd( 2p) 0.00048 2.77994 26 H 4 S Val( 1S) 0.62250 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00066 2.40556 29 H 4 py Ryd( 2p) 0.00039 2.47318 30 H 4 pz Ryd( 2p) 0.00048 2.77996 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12514 1.99982 6.11103 0.01429 8.12514 H 2 0.37505 0.00000 0.62250 0.00246 0.62495 H 3 0.37505 0.00000 0.62250 0.00246 0.62495 H 4 0.37505 0.00000 0.62250 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) -0.0001 -0.4986 -0.0059 0.0000 -0.2910 0.0052 0.8155 0.0277 0.0000 0.0000 0.0281 0.0000 0.0000 0.0032 0.0082 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0000 0.0072 -0.0289 0.0000 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2910 -0.0052 0.4077 0.0138 0.7062 0.0240 0.0140 0.0243 0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 -0.0250 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.2909 -0.0052 0.4077 0.0138 -0.7062 -0.0240 0.0140 -0.0243 -0.0076 0.0033 0.0031 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0072 -0.0145 0.0250 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5036 -0.0120 0.0000 -0.8618 0.0505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0269 0.0155 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 14. (0.00000) RY*( 9) N 1 s( 0.01%)p 4.42( 0.06%)d99.99( 99.92%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 -0.0017 0.0000 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 -0.1501 0.0001 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.5218 0.0009 0.0015 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0750 0.1300 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 -0.5000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.5218 0.0009 -0.0015 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.8435 0.0750 -0.1300 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8660 0.5000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 90.0 293.0 90.0 288.7 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 37.1 49.7 34.9 55.9 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 142.9 49.7 145.1 55.9 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 90.0 180.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20801 7. RY*( 2) N 1 0.00000 3.73004 8. RY*( 3) N 1 0.00000 0.73750 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.77341 11. RY*( 6) N 1 0.00000 2.29044 12. RY*( 7) N 1 0.00000 2.29044 13. RY*( 8) N 1 0.00000 2.40938 14. RY*( 9) N 1 0.00000 2.16323 15. RY*( 10) N 1 0.00000 2.32726 16. RY*( 1) H 2 0.00112 1.11325 17. RY*( 2) H 2 0.00045 1.84849 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11325 21. RY*( 2) H 3 0.00045 1.84849 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11324 25. RY*( 2) H 4 0.00045 1.84851 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94718 28. BD*( 1) N 1 - H 2 0.00000 0.48619 29. BD*( 1) N 1 - H 3 0.00000 0.48619 30. BD*( 1) N 1 - H 4 0.00000 0.48619 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|H3N1|JRH111|14-O ct-2013|0||# opt=tight b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty int=ultrafine scf=conver=9 nosymm||JakeHooton_NH3_opt_631Gdp_repeat ||0,1|N,-0.2120182634,0.213110769,0.0000078363|H,0.1854292433,-0.72406 71787,-0.0000042938|H,0.185446345,0.6817027955,0.8116172326|H,0.185405 0751,0.6816998842,-0.8116207751||Version=EM64W-G09RevD.01|HF=-56.55776 87|RMSD=1.819e-010|RMSF=9.517e-007|Dipole=0.7264571,0.0000022,-0.00001 92|Quadrupole=-1.4403654,0.7201873,0.7201781,0.2925555,0.0000573,-0.00 00014|PG=C01 [X(H3N1)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 18:03:04 2013.