Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\.Year 2\Inorganic Lab 052018\NH3\BD316_NH3_OPT6318.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------- NH3 631 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.09692 H 0. 0.96914 -0.22615 H -0.8393 -0.48457 -0.22615 H 0.8393 -0.48457 -0.22615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0216 estimate D2E/DX2 ! ! R2 R(1,3) 1.0216 estimate D2E/DX2 ! ! R3 R(1,4) 1.0216 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.486 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.486 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.4861 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -122.5757 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969142 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021573 0.000000 3 H 1.021574 1.678603 0.000000 4 H 1.021574 1.678603 1.678604 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969142 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9252360 300.9252360 177.9655610 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8237930877 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.99D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5564085984 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30212 -0.83272 -0.45326 -0.45326 -0.23939 Alpha virt. eigenvalues -- 0.08082 0.17071 0.17071 0.69036 0.69036 Alpha virt. eigenvalues -- 0.71689 0.84483 0.87633 0.87633 1.10398 Alpha virt. eigenvalues -- 1.43654 1.43654 1.90010 2.06377 2.18067 Alpha virt. eigenvalues -- 2.18067 2.41601 2.41601 2.67207 2.96767 Alpha virt. eigenvalues -- 2.96767 3.21725 3.40351 3.40351 3.93147 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30212 -0.83272 -0.45326 -0.45326 -0.23939 1 1 N 1S 0.99273 -0.20206 0.00000 0.00000 -0.06365 2 2S 0.03455 0.41925 0.00000 0.00000 0.13528 3 2PX 0.00000 0.00000 0.00000 0.47591 0.00000 4 2PY 0.00000 0.00000 0.47591 0.00000 0.00000 5 2PZ -0.00123 -0.09001 0.00000 0.00000 0.56740 6 3S 0.00399 0.41893 0.00000 0.00000 0.29349 7 3PX 0.00000 0.00000 0.00000 0.22922 0.00000 8 3PY 0.00000 0.00000 0.22922 0.00000 0.00000 9 3PZ 0.00025 -0.04089 0.00000 0.00000 0.47808 10 4XX -0.00801 -0.00643 -0.01222 0.00000 0.00307 11 4YY -0.00801 -0.00643 0.01222 0.00000 0.00307 12 4ZZ -0.00817 -0.01332 0.00000 0.00000 -0.03155 13 4XY 0.00000 0.00000 0.00000 -0.01411 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02484 0.00000 15 4YZ 0.00000 0.00000 -0.02484 0.00000 0.00000 16 2 H 1S 0.00016 0.14484 0.28386 0.00000 -0.05531 17 2S -0.00045 0.02141 0.20331 0.00000 -0.05922 18 3PX 0.00000 0.00000 0.00000 0.01239 0.00000 19 3PY 0.00017 -0.01813 -0.00862 0.00000 0.00386 20 3PZ -0.00003 0.00419 0.00599 0.00000 0.01639 21 3 H 1S 0.00016 0.14484 -0.14193 -0.24583 -0.05531 22 2S -0.00045 0.02141 -0.10165 -0.17607 -0.05922 23 3PX -0.00015 0.01570 -0.00910 -0.00337 -0.00335 24 3PY -0.00009 0.00906 0.00713 -0.00910 -0.00193 25 3PZ -0.00003 0.00419 -0.00299 -0.00519 0.01639 26 4 H 1S 0.00016 0.14484 -0.14193 0.24583 -0.05531 27 2S -0.00045 0.02141 -0.10165 0.17607 -0.05922 28 3PX 0.00015 -0.01570 0.00910 -0.00337 0.00335 29 3PY -0.00009 0.00906 0.00713 0.00910 -0.00193 30 3PZ -0.00003 0.00419 -0.00299 0.00519 0.01639 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08082 0.17071 0.17071 0.69036 0.69036 1 1 N 1S -0.13270 0.00000 0.00000 0.00000 0.00000 2 2S 0.18203 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41248 0.00000 -0.35442 4 2PY 0.00000 -0.41248 0.00000 -0.35442 0.00000 5 2PZ -0.16668 0.00000 0.00000 0.00000 0.00000 6 3S 1.81058 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.02615 0.00000 1.14259 8 3PY 0.00000 -1.02615 0.00000 1.14259 0.00000 9 3PZ -0.38842 0.00000 0.00000 0.00000 0.00000 10 4XX -0.03955 -0.00596 0.00000 0.12832 0.00000 11 4YY -0.03955 0.00596 0.00000 -0.12832 0.00000 12 4ZZ -0.03399 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00689 0.00000 0.14817 14 4XZ 0.00000 0.00000 -0.01320 0.00000 0.07178 15 4YZ 0.00000 0.01320 0.00000 0.07178 0.00000 16 2 H 1S -0.06209 0.09737 0.00000 -0.76941 0.00000 17 2S -0.91229 1.63123 0.00000 0.08750 0.00000 18 3PX 0.00000 0.00000 0.00902 0.00000 0.06547 19 3PY -0.00889 0.00105 0.00000 0.01180 0.00000 20 3PZ 0.00148 -0.00491 0.00000 0.01475 0.00000 21 3 H 1S -0.06209 -0.04868 0.08432 0.38471 0.66633 22 2S -0.91229 -0.81562 1.41269 -0.04375 -0.07578 23 3PX 0.00770 0.00436 0.00147 -0.02324 0.02522 24 3PY 0.00445 -0.00650 -0.00436 0.05205 -0.02324 25 3PZ 0.00148 0.00246 -0.00425 -0.00737 -0.01277 26 4 H 1S -0.06209 -0.04868 -0.08432 0.38471 -0.66633 27 2S -0.91229 -0.81562 -1.41269 -0.04375 0.07578 28 3PX -0.00770 -0.00436 0.00147 0.02324 0.02522 29 3PY 0.00445 -0.00650 0.00436 0.05205 0.02324 30 3PZ 0.00148 0.00246 0.00425 -0.00737 0.01277 11 12 13 14 15 (A1)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.71689 0.84483 0.87633 0.87633 1.10398 1 1 N 1S 0.00981 0.07757 0.00000 0.00000 -0.06608 2 2S -0.09887 -0.42829 0.00000 0.00000 -1.59763 3 2PX 0.00000 0.00000 0.00000 -0.88633 0.00000 4 2PY 0.00000 0.00000 0.88633 0.00000 0.00000 5 2PZ -0.97919 0.04362 0.00000 0.00000 0.13556 6 3S -0.15151 0.48971 0.00000 0.00000 4.04021 7 3PX 0.00000 0.00000 0.00000 1.55446 0.00000 8 3PY 0.00000 0.00000 -1.55446 0.00000 0.00000 9 3PZ 1.10625 0.12677 0.00000 0.00000 -0.58034 10 4XX -0.06886 0.12025 0.15797 0.00000 -0.35306 11 4YY -0.06886 0.12025 -0.15797 0.00000 -0.35306 12 4ZZ -0.02907 -0.19561 0.00000 0.00000 -0.11431 13 4XY 0.00000 0.00000 0.00000 -0.18241 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.10838 0.00000 15 4YZ 0.00000 0.00000 0.10838 0.00000 0.00000 16 2 H 1S 0.00290 0.67843 -0.46801 0.00000 -0.18314 17 2S 0.17186 -0.49485 1.57603 0.00000 -0.84560 18 3PX 0.00000 0.00000 0.00000 -0.03364 0.00000 19 3PY -0.04417 0.10281 -0.15641 0.00000 0.01210 20 3PZ 0.00252 0.01369 0.06269 0.00000 -0.06313 21 3 H 1S 0.00290 0.67843 0.23400 -0.40531 -0.18314 22 2S 0.17186 -0.49485 -0.78802 1.36489 -0.84560 23 3PX 0.03826 -0.08903 -0.08229 0.10890 -0.01048 24 3PY 0.02209 -0.05140 -0.01387 0.08229 -0.00605 25 3PZ 0.00252 0.01369 -0.03134 0.05429 -0.06313 26 4 H 1S 0.00290 0.67843 0.23400 0.40531 -0.18314 27 2S 0.17186 -0.49485 -0.78802 -1.36489 -0.84560 28 3PX -0.03826 0.08903 0.08229 0.10890 0.01048 29 3PY 0.02209 -0.05140 -0.01387 -0.08229 -0.00605 30 3PZ 0.00252 0.01369 -0.03134 -0.05429 -0.06313 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.43654 1.43654 1.90010 2.06377 2.18067 1 1 N 1S 0.00000 0.00000 -0.05664 0.00000 0.00000 2 2S 0.00000 0.00000 -0.57378 0.00000 0.00000 3 2PX 0.00000 0.01073 0.00000 0.00000 -0.16980 4 2PY 0.01073 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00969 0.00000 0.00000 6 3S 0.00000 0.00000 1.64438 0.00000 0.00000 7 3PX 0.00000 0.16110 0.00000 0.00000 0.78640 8 3PY 0.16110 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.53426 0.00000 0.00000 10 4XX -0.31583 0.00000 0.28055 0.00000 0.00000 11 4YY 0.31583 0.00000 0.28055 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.89863 0.00000 0.00000 13 4XY 0.00000 -0.36469 0.00000 0.00000 -0.49067 14 4XZ 0.00000 0.56620 0.00000 0.00000 -0.23698 15 4YZ 0.56620 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.08070 0.00000 -0.43146 0.00000 0.00000 17 2S -0.03328 0.00000 -0.21739 0.00000 0.00000 18 3PX 0.00000 -0.23609 0.00000 0.58495 -0.37706 19 3PY 0.08752 0.00000 -0.02015 0.00000 0.00000 20 3PZ 0.30318 0.00000 0.24676 0.00000 0.00000 21 3 H 1S 0.04035 0.06989 -0.43146 0.00000 0.50343 22 2S 0.01664 0.02882 -0.21739 0.00000 0.04685 23 3PX 0.14013 0.00662 0.01745 -0.29247 -0.39623 24 3PY -0.15519 0.14013 0.01008 0.50658 -0.01107 25 3PZ -0.15159 -0.26256 0.24676 0.00000 0.26523 26 4 H 1S 0.04035 -0.06989 -0.43146 0.00000 -0.50343 27 2S 0.01664 -0.02882 -0.21739 0.00000 -0.04685 28 3PX -0.14013 0.00662 -0.01745 -0.29247 -0.39623 29 3PY -0.15519 -0.14013 0.01008 -0.50658 0.01107 30 3PZ -0.15159 0.26256 0.24676 0.00000 -0.26523 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.18067 2.41601 2.41601 2.67207 2.96767 1 1 N 1S 0.00000 0.00000 0.00000 0.00468 0.00000 2 2S 0.00000 0.00000 0.00000 -0.05663 0.00000 3 2PX 0.00000 0.17339 0.00000 0.00000 -0.06104 4 2PY -0.16980 0.00000 -0.17339 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.11150 0.00000 6 3S 0.00000 0.00000 0.00000 0.23308 0.00000 7 3PX 0.00000 0.11924 0.00000 0.00000 -0.47547 8 3PY 0.78640 0.00000 -0.11924 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.43702 0.00000 10 4XX -0.42493 0.00000 -0.30957 -0.24827 0.00000 11 4YY 0.42493 0.00000 0.30957 -0.24827 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.68318 0.00000 13 4XY 0.00000 0.35746 0.00000 0.00000 -0.65891 14 4XZ 0.00000 0.60343 0.00000 0.00000 0.61323 15 4YZ -0.23698 0.00000 -0.60343 0.00000 0.00000 16 2 H 1S -0.58131 0.00000 -0.27780 -0.01430 0.00000 17 2S -0.05410 0.00000 0.28246 -0.10598 0.00000 18 3PX 0.00000 -0.32261 0.00000 0.00000 0.78763 19 3PY -0.40261 0.00000 -0.06316 0.28893 0.00000 20 3PZ -0.30626 0.00000 0.63410 0.55544 0.00000 21 3 H 1S 0.29065 -0.24058 0.13890 -0.01430 -0.04797 22 2S 0.02705 0.24462 -0.14123 -0.10598 -0.23728 23 3PX -0.01107 -0.03329 -0.16704 -0.25022 0.02869 24 3PY -0.38345 0.16704 0.22617 -0.14447 -0.43817 25 3PZ 0.15313 0.54915 -0.31705 0.55544 0.31535 26 4 H 1S 0.29065 0.24058 0.13890 -0.01430 0.04797 27 2S 0.02705 -0.24462 -0.14123 -0.10598 0.23728 28 3PX 0.01107 -0.03329 0.16704 0.25022 0.02869 29 3PY -0.38345 -0.16704 0.22617 -0.14447 0.43817 30 3PZ 0.15313 -0.54915 -0.31705 0.55544 -0.31535 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.96767 3.21725 3.40351 3.40351 3.93147 1 1 N 1S 0.00000 -0.21512 0.00000 0.00000 -0.42343 2 2S 0.00000 0.74082 0.00000 0.00000 0.90209 3 2PX 0.00000 0.00000 -0.84494 0.00000 0.00000 4 2PY -0.06104 0.00000 0.00000 0.84494 0.00000 5 2PZ 0.00000 -0.32023 0.00000 0.00000 0.32446 6 3S 0.00000 2.06885 0.00000 0.00000 2.45867 7 3PX 0.00000 0.00000 -0.92937 0.00000 0.00000 8 3PY -0.47547 0.00000 0.00000 0.92937 0.00000 9 3PZ 0.00000 -0.30758 0.00000 0.00000 -0.13375 10 4XX -0.57063 -0.08663 0.00000 -0.94398 -1.80406 11 4YY 0.57063 -0.08663 0.00000 0.94398 -1.80406 12 4ZZ 0.00000 -0.86832 0.00000 0.00000 -1.25569 13 4XY 0.00000 0.00000 1.09001 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.69122 0.00000 0.00000 15 4YZ 0.61323 0.00000 0.00000 -0.69122 0.00000 16 2 H 1S 0.05539 -0.40683 0.00000 -1.01202 0.46027 17 2S 0.27398 -0.45731 0.00000 -0.61734 -0.36380 18 3PX 0.00000 0.00000 -0.04850 0.00000 0.00000 19 3PY -0.22429 0.66583 0.00000 1.12788 -0.47815 20 3PZ -0.36413 -0.26056 0.00000 -0.37797 0.22930 21 3 H 1S -0.02770 -0.40683 -0.87643 0.50601 0.46027 22 2S -0.13699 -0.45731 -0.53464 0.30867 -0.36380 23 3PX -0.43817 -0.57662 -0.85803 0.46739 0.41409 24 3PY 0.53465 -0.33291 -0.46739 0.31834 0.23908 25 3PZ 0.18206 -0.26056 -0.32733 0.18899 0.22930 26 4 H 1S -0.02770 -0.40683 0.87643 0.50601 0.46027 27 2S -0.13699 -0.45731 0.53464 0.30867 -0.36380 28 3PX 0.43817 0.57662 -0.85803 -0.46739 -0.41409 29 3PY 0.53465 -0.33291 0.46739 0.31834 0.23908 30 3PZ 0.18206 -0.26056 0.32733 0.18899 0.22930 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06079 2 2S -0.11805 0.39054 3 2PX 0.00000 0.00000 0.45299 4 2PY 0.00000 0.00000 0.00000 0.45299 5 2PZ -0.03829 0.07795 0.00000 0.00000 0.66010 6 3S -0.19874 0.43095 0.00000 0.00000 0.25763 7 3PX 0.00000 0.00000 0.21818 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.21818 0.00000 9 3PZ -0.04384 0.09508 0.00000 0.00000 0.54989 10 4XX -0.01369 -0.00512 0.00000 -0.01163 0.00466 11 4YY -0.01369 -0.00512 0.00000 0.01163 0.00466 12 4ZZ -0.00681 -0.02027 0.00000 0.00000 -0.03338 13 4XY 0.00000 0.00000 -0.01343 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02365 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02365 0.00000 16 2 H 1S -0.05118 0.10650 0.00000 0.27019 -0.08884 17 2S -0.00201 0.00190 0.00000 0.19352 -0.07105 18 3PX 0.00000 0.00000 0.01179 0.00000 0.00000 19 3PY 0.00718 -0.01414 0.00000 -0.00820 0.00765 20 3PZ -0.00384 0.00794 0.00000 0.00570 0.01784 21 3 H 1S -0.05118 0.10650 -0.23399 -0.13509 -0.08884 22 2S -0.00201 0.00190 -0.16759 -0.09676 -0.07105 23 3PX -0.00622 0.01225 -0.00321 -0.00866 -0.00662 24 3PY -0.00359 0.00707 -0.00866 0.00679 -0.00382 25 3PZ -0.00384 0.00794 -0.00494 -0.00285 0.01784 26 4 H 1S -0.05118 0.10650 0.23399 -0.13509 -0.08884 27 2S -0.00201 0.00190 0.16759 -0.09676 -0.07105 28 3PX 0.00622 -0.01225 -0.00321 0.00866 0.00662 29 3PY -0.00359 0.00707 0.00866 0.00679 -0.00382 30 3PZ -0.00384 0.00794 0.00494 -0.00285 0.01784 6 7 8 9 10 6 3S 0.52330 7 3PX 0.00000 0.10508 8 3PY 0.00000 0.00000 0.10508 9 3PZ 0.24636 0.00000 0.00000 0.46047 10 4XX -0.00365 0.00000 -0.00560 0.00346 0.00053 11 4YY -0.00365 0.00000 0.00560 0.00346 -0.00007 12 4ZZ -0.02975 0.00000 0.00000 -0.02908 0.00011 13 4XY 0.00000 -0.00647 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01139 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01139 0.00000 0.00061 16 2 H 1S 0.08890 0.00000 0.13013 -0.06473 -0.00914 17 2S -0.01683 0.00000 0.09320 -0.05837 -0.00560 18 3PX 0.00000 0.00568 0.00000 0.00000 0.00000 19 3PY -0.01292 0.00000 -0.00395 0.00518 0.00046 20 3PZ 0.01313 0.00000 0.00275 0.01533 -0.00010 21 3 H 1S 0.08890 -0.11270 -0.06507 -0.06473 0.00126 22 2S -0.01683 -0.08072 -0.04660 -0.05837 0.00185 23 3PX 0.01119 -0.00154 -0.00417 -0.00448 0.00000 24 3PY 0.00646 -0.00417 0.00327 -0.00259 -0.00030 25 3PZ 0.01313 -0.00238 -0.00137 0.01533 0.00012 26 4 H 1S 0.08890 0.11270 -0.06507 -0.06473 0.00126 27 2S -0.01683 0.08072 -0.04660 -0.05837 0.00185 28 3PX -0.01119 -0.00154 0.00417 0.00448 0.00000 29 3PY 0.00646 0.00417 0.00327 -0.00259 -0.00030 30 3PZ 0.01313 0.00238 -0.00137 0.01533 0.00012 11 12 13 14 15 11 4YY 0.00053 12 4ZZ 0.00011 0.00248 13 4XY 0.00000 0.00000 0.00040 14 4XZ 0.00000 0.00000 0.00070 0.00123 15 4YZ -0.00061 0.00000 0.00000 0.00000 0.00123 16 2 H 1S 0.00473 -0.00037 0.00000 0.00000 -0.01410 17 2S 0.00434 0.00317 0.00000 0.00000 -0.01010 18 3PX 0.00000 0.00000 -0.00035 -0.00062 0.00000 19 3PY 0.00004 0.00024 0.00000 0.00000 0.00043 20 3PZ 0.00019 -0.00115 0.00000 0.00000 -0.00030 21 3 H 1S -0.00568 -0.00037 0.00694 0.01221 0.00705 22 2S -0.00312 0.00317 0.00497 0.00875 0.00505 23 3PX -0.00044 -0.00020 0.00010 0.00017 0.00045 24 3PY 0.00005 -0.00012 0.00026 0.00045 -0.00035 25 3PZ -0.00003 -0.00115 0.00015 0.00026 0.00015 26 4 H 1S -0.00568 -0.00037 -0.00694 -0.01221 0.00705 27 2S -0.00312 0.00317 -0.00497 -0.00875 0.00505 28 3PX 0.00044 0.00020 0.00010 0.00017 -0.00045 29 3PY 0.00005 -0.00012 -0.00026 -0.00045 -0.00035 30 3PZ -0.00003 -0.00115 -0.00015 -0.00026 0.00015 16 17 18 19 20 16 2 H 1S 0.20923 17 2S 0.12817 0.09060 18 3PX 0.00000 0.00000 0.00031 19 3PY -0.01057 -0.00474 0.00000 0.00084 20 3PZ 0.00280 0.00067 0.00000 -0.00013 0.00064 21 3 H 1S -0.03250 -0.04496 -0.00609 -0.00323 -0.00230 22 2S -0.04496 -0.03340 -0.00436 0.00052 -0.00298 23 3PX -0.00025 -0.00263 -0.00008 -0.00044 -0.00009 24 3PY 0.00689 0.00352 -0.00023 -0.00047 0.00010 25 3PZ -0.00230 -0.00298 -0.00013 0.00003 0.00054 26 4 H 1S -0.03250 -0.04496 0.00609 -0.00323 -0.00230 27 2S -0.04496 -0.03340 0.00436 0.00052 -0.00298 28 3PX 0.00025 0.00263 -0.00008 0.00044 0.00009 29 3PY 0.00689 0.00352 0.00023 -0.00047 0.00010 30 3PZ -0.00230 -0.00298 0.00013 0.00003 0.00054 21 22 23 24 25 21 3 H 1S 0.20923 22 2S 0.12817 0.09060 23 3PX 0.00915 0.00410 0.00070 24 3PY 0.00529 0.00237 0.00023 0.00044 25 3PZ 0.00280 0.00067 0.00011 0.00006 0.00064 26 4 H 1S -0.03250 -0.04496 0.00584 -0.00366 -0.00230 27 2S -0.04496 -0.03340 0.00173 -0.00404 -0.00298 28 3PX -0.00584 -0.00173 -0.00066 -0.00011 -0.00004 29 3PY -0.00366 -0.00404 0.00011 0.00011 -0.00012 30 3PZ -0.00230 -0.00298 0.00004 -0.00012 0.00054 26 27 28 29 30 26 4 H 1S 0.20923 27 2S 0.12817 0.09060 28 3PX -0.00915 -0.00410 0.00070 29 3PY 0.00529 0.00237 -0.00023 0.00044 30 3PZ 0.00280 0.00067 -0.00011 0.00006 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06079 2 2S -0.02623 0.39054 3 2PX 0.00000 0.00000 0.45299 4 2PY 0.00000 0.00000 0.00000 0.45299 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.66010 6 3S -0.03416 0.33421 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11330 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11330 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28555 10 4XX -0.00069 -0.00325 0.00000 0.00000 0.00000 11 4YY -0.00069 -0.00325 0.00000 0.00000 0.00000 12 4ZZ -0.00034 -0.01289 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 -0.00171 0.02724 0.00000 0.08255 0.00905 17 2S -0.00016 0.00080 0.00000 0.03577 0.00438 18 3PX 0.00000 0.00000 0.00171 0.00000 0.00000 19 3PY -0.00035 0.00426 0.00000 0.00270 0.00121 20 3PZ -0.00006 0.00080 0.00000 0.00090 0.00165 21 3 H 1S -0.00171 0.02724 0.06191 0.02064 0.00905 22 2S -0.00016 0.00080 0.02683 0.00894 0.00438 23 3PX -0.00026 0.00320 0.00067 0.00178 0.00091 24 3PY -0.00009 0.00107 0.00178 0.00018 0.00030 25 3PZ -0.00006 0.00080 0.00068 0.00023 0.00165 26 4 H 1S -0.00171 0.02724 0.06191 0.02064 0.00905 27 2S -0.00016 0.00080 0.02683 0.00894 0.00438 28 3PX -0.00026 0.00320 0.00067 0.00178 0.00091 29 3PY -0.00009 0.00107 0.00178 0.00018 0.00030 30 3PZ -0.00006 0.00080 0.00068 0.00023 0.00165 6 7 8 9 10 6 3S 0.52330 7 3PX 0.00000 0.10508 8 3PY 0.00000 0.00000 0.10508 9 3PZ 0.00000 0.00000 0.00000 0.46047 10 4XX -0.00245 0.00000 0.00000 0.00000 0.00053 11 4YY -0.00245 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.01994 0.00000 0.00000 0.00000 0.00004 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 0.03590 0.00000 0.06826 0.01132 -0.00130 17 2S -0.01179 0.00000 0.04760 0.00994 -0.00211 18 3PX 0.00000 0.00136 0.00000 0.00000 0.00000 19 3PY 0.00261 0.00000 0.00018 0.00049 -0.00006 20 3PZ 0.00088 0.00000 0.00026 0.00319 0.00000 21 3 H 1S 0.03590 0.05120 0.01707 0.01132 0.00049 22 2S -0.01179 0.03570 0.01190 0.00994 0.00079 23 3PX 0.00196 -0.00004 0.00052 0.00037 0.00000 24 3PY 0.00065 0.00052 0.00055 0.00012 -0.00009 25 3PZ 0.00088 0.00020 0.00007 0.00319 0.00002 26 4 H 1S 0.03590 0.05120 0.01707 0.01132 0.00049 27 2S -0.01179 0.03570 0.01190 0.00994 0.00079 28 3PX 0.00196 -0.00004 0.00052 0.00037 0.00000 29 3PY 0.00065 0.00052 0.00055 0.00012 -0.00009 30 3PZ 0.00088 0.00020 0.00007 0.00319 0.00002 11 12 13 14 15 11 4YY 0.00053 12 4ZZ 0.00004 0.00248 13 4XY 0.00000 0.00000 0.00040 14 4XZ 0.00000 0.00000 0.00000 0.00123 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 16 2 H 1S 0.00223 -0.00007 0.00000 0.00000 0.00269 17 2S 0.00193 0.00122 0.00000 0.00000 0.00040 18 3PX 0.00000 0.00000 -0.00011 0.00007 0.00000 19 3PY -0.00002 -0.00005 0.00000 0.00000 0.00010 20 3PZ 0.00005 0.00007 0.00000 0.00000 -0.00006 21 3 H 1S -0.00127 -0.00007 0.00172 0.00202 0.00067 22 2S -0.00123 0.00122 0.00025 0.00030 0.00010 23 3PX -0.00011 -0.00004 0.00002 0.00002 0.00007 24 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 25 3PZ 0.00000 0.00007 0.00002 -0.00005 -0.00002 26 4 H 1S -0.00127 -0.00007 0.00172 0.00202 0.00067 27 2S -0.00123 0.00122 0.00025 0.00030 0.00010 28 3PX -0.00011 -0.00004 0.00002 0.00002 0.00007 29 3PY 0.00000 -0.00001 -0.00002 0.00007 0.00001 30 3PZ 0.00000 0.00007 0.00002 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.20923 17 2S 0.08438 0.09060 18 3PX 0.00000 0.00000 0.00031 19 3PY 0.00000 0.00000 0.00000 0.00084 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00090 -0.00790 0.00010 0.00009 0.00000 22 2S -0.00790 -0.01484 0.00025 -0.00005 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00019 0.00034 0.00000 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00090 -0.00790 0.00010 0.00009 0.00000 27 2S -0.00790 -0.01484 0.00025 -0.00005 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00019 0.00034 0.00000 0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.20923 22 2S 0.08438 0.09060 23 3PX 0.00000 0.00000 0.00070 24 3PY 0.00000 0.00000 0.00000 0.00044 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00090 -0.00790 0.00019 0.00000 0.00000 27 2S -0.00790 -0.01484 0.00020 0.00000 0.00000 28 3PX 0.00019 0.00020 0.00003 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20923 27 2S 0.08438 0.09060 28 3PX 0.00000 0.00000 0.00070 29 3PY 0.00000 0.00000 0.00000 0.00044 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99183 2 2S 0.77841 3 2PX 0.75173 4 2PY 0.75173 5 2PZ 0.99452 6 3S 0.88132 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.82083 10 4XX -0.00688 11 4YY -0.00688 12 4ZZ -0.02711 13 4XY 0.00428 14 4XZ 0.00602 15 4YZ 0.00602 16 2 H 1S 0.51254 17 2S 0.21786 18 3PX 0.00403 19 3PY 0.01204 20 3PZ 0.00832 21 3 H 1S 0.51254 22 2S 0.21786 23 3PX 0.01004 24 3PY 0.00604 25 3PZ 0.00832 26 4 H 1S 0.51254 27 2S 0.21786 28 3PX 0.01004 29 3PY 0.00604 30 3PZ 0.00832 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.697850 0.345920 0.345920 0.345920 2 H 0.345920 0.470371 -0.030748 -0.030748 3 H 0.345920 -0.030748 0.470371 -0.030748 4 H 0.345920 -0.030748 -0.030748 0.470371 Mulliken charges: 1 1 N -0.735611 2 H 0.245204 3 H 0.245204 4 H 0.245204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5791 Tot= 1.5791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9340 YY= -5.9340 ZZ= -8.9092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9917 YY= 0.9917 ZZ= -1.9835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9222 ZZZ= -1.3605 XYY= 0.0000 XXY= -0.9222 XXZ= -0.7517 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7517 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5657 YYYY= -9.5657 ZZZZ= -9.3800 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2909 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1886 XXZZ= -3.3042 YYZZ= -3.3042 XXYZ= 0.2909 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.182379308773D+01 E-N=-1.555200853560D+02 KE= 5.599142442427D+01 Symmetry A' KE= 5.339067707884D+01 Symmetry A" KE= 2.600747345432D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.302123 21.960660 2 (A1)--O -0.832725 1.821836 3 (E)--O -0.453261 1.300374 4 (E)--O -0.453261 1.300374 5 (A1)--O -0.239394 1.612468 6 (A1)--V 0.080818 1.048658 7 (E)--V 0.170706 1.043753 8 (E)--V 0.170706 1.043753 9 (E)--V 0.690364 1.668354 10 (E)--V 0.690364 1.668354 11 (A1)--V 0.716890 2.737378 12 (A1)--V 0.844826 2.451811 13 (E)--V 0.876327 2.912375 14 (E)--V 0.876327 2.912375 15 (A1)--V 1.103977 2.064711 16 (E)--V 1.436544 2.425408 17 (E)--V 1.436544 2.425408 18 (A1)--V 1.900102 2.939711 19 (A2)--V 2.063769 2.886577 20 (E)--V 2.180668 3.209436 21 (E)--V 2.180668 3.209436 22 (E)--V 2.416008 3.433090 23 (E)--V 2.416008 3.433090 24 (A1)--V 2.672074 3.586543 25 (E)--V 2.967668 3.944993 26 (E)--V 2.967668 3.944993 27 (A1)--V 3.217249 5.793497 28 (E)--V 3.403509 5.332352 29 (E)--V 3.403509 5.332352 30 (A1)--V 3.931469 8.708891 Total kinetic energy from orbitals= 5.599142442427D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.006410221 2 1 0.000000002 -0.009532428 -0.002136740 3 1 0.008255324 0.004766216 -0.002136740 4 1 -0.008255326 0.004766212 -0.002136740 ------------------------------------------------------------------- Cartesian Forces: Max 0.009532428 RMS 0.005223261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008367443 RMS 0.006729153 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 0.44088 R2 0.00000 0.44088 R3 0.00000 0.00000 0.44088 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 0.00743 ITU= 0 Eigenvalues --- 0.05059 0.16000 0.16000 0.44088 0.44088 Eigenvalues --- 0.44088 RFO step: Lambda=-2.14759329D-03 EMin= 5.05872859D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04745469 RMS(Int)= 0.00409520 Iteration 2 RMS(Cart)= 0.00218467 RMS(Int)= 0.00333423 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00333423 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00333423 ClnCor: largest displacement from symmetrization is 6.95D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93049 -0.00837 0.00000 -0.01889 -0.01868 1.91181 R2 1.93049 -0.00837 0.00000 -0.01889 -0.01868 1.91181 R3 1.93049 -0.00837 0.00000 -0.01889 -0.01868 1.91181 A1 1.92835 -0.00058 0.00000 -0.05178 -0.05872 1.86962 A2 1.92835 -0.00499 0.00000 -0.05671 -0.05872 1.86962 A3 1.92835 -0.00499 0.00000 -0.05671 -0.05872 1.86962 D1 -2.13935 0.00754 0.00000 0.14295 0.13816 -2.00119 Item Value Threshold Converged? Maximum Force 0.008367 0.000015 NO RMS Force 0.006729 0.000010 NO Maximum Displacement 0.072986 0.000060 NO RMS Displacement 0.048291 0.000040 NO Predicted change in Energy=-1.001007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.135544 2 1 0 0.000000 0.939797 -0.239010 3 1 0 -0.813888 -0.469899 -0.239010 4 1 0 0.813888 -0.469898 -0.239010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.011687 0.000000 3 H 1.011687 1.627776 0.000000 4 H 1.011687 1.627776 1.627776 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.112366 2 1 0 0.000000 0.939797 -0.262188 3 1 0 -0.813888 -0.469899 -0.262188 4 1 0 0.813888 -0.469899 -0.262188 --------------------------------------------------------------------- Rotational constants (GHZ): 300.0990862 300.0990862 189.2529018 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9596278231 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\NH3\BD316_NH3_OPT6318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5576236050 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.007618611 2 1 -0.000000001 0.003119742 -0.002539537 3 1 -0.002701776 -0.001559872 -0.002539537 4 1 0.002701776 -0.001559871 -0.002539537 ------------------------------------------------------------------- Cartesian Forces: Max 0.007618611 RMS 0.002980343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003838264 RMS 0.002687511 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= -1.22D-03 DEPred=-1.00D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2376D-01 Trust test= 1.21D+00 RLast= 1.75D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48736 R2 0.04648 0.48736 R3 0.04648 0.04648 0.48736 A1 -0.03233 -0.03233 -0.03233 0.12096 A2 -0.01150 -0.01150 -0.01150 -0.03851 0.12769 A3 -0.01150 -0.01150 -0.01150 -0.03851 -0.03231 D1 -0.03339 -0.03339 -0.03339 0.00333 -0.00678 A3 D1 A3 0.12769 D1 -0.00678 0.02498 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03978 0.15156 0.16000 0.44088 0.44088 Eigenvalues --- 0.58050 RFO step: Lambda=-1.91593542D-04 EMin= 3.97828311D-02 Quartic linear search produced a step of 0.07847. Iteration 1 RMS(Cart)= 0.01241086 RMS(Int)= 0.00064206 Iteration 2 RMS(Cart)= 0.00026717 RMS(Int)= 0.00057534 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00057534 ClnCor: largest displacement from symmetrization is 3.94D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91181 0.00384 -0.00147 0.00869 0.00733 1.91914 R2 1.91181 0.00384 -0.00147 0.00869 0.00733 1.91914 R3 1.91181 0.00384 -0.00147 0.00869 0.00733 1.91914 A1 1.86962 -0.00027 -0.00461 -0.01422 -0.02034 1.84928 A2 1.86962 -0.00136 -0.00461 -0.01563 -0.02034 1.84928 A3 1.86962 -0.00136 -0.00461 -0.01563 -0.02034 1.84928 D1 -2.00119 0.00162 0.01084 0.03139 0.04155 -1.95964 Item Value Threshold Converged? Maximum Force 0.003838 0.000015 NO RMS Force 0.002688 0.000010 NO Maximum Displacement 0.026752 0.000060 NO RMS Displacement 0.012456 0.000040 NO Predicted change in Energy=-1.083985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.149701 2 1 0 0.000000 0.936268 -0.243713 3 1 0 -0.810831 -0.468134 -0.243713 4 1 0 0.810832 -0.468134 -0.243713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015565 0.000000 3 H 1.015565 1.621663 0.000000 4 H 1.015565 1.621663 1.621663 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.118024 2 1 0 0.000000 0.936268 -0.275390 3 1 0 -0.810831 -0.468134 -0.275390 4 1 0 0.810831 -0.468134 -0.275390 --------------------------------------------------------------------- Rotational constants (GHZ): 295.5354789 295.5354789 190.6825131 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9213585325 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.82D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\NH3\BD316_NH3_OPT6318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577556227 A.U. after 9 cycles NFock= 9 Conv=0.23D-09 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.002345328 2 1 0.000000000 0.001622723 -0.000781776 3 1 -0.001405319 -0.000811362 -0.000781776 4 1 0.001405319 -0.000811361 -0.000781776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345328 RMS 0.001126713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798866 RMS 0.001179942 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-04 DEPred=-1.08D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 8.4853D-01 1.6780D-01 Trust test= 1.22D+00 RLast= 5.59D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44657 R2 0.00569 0.44657 R3 0.00569 0.00569 0.44657 A1 -0.01322 -0.01322 -0.01322 0.11171 A2 0.00545 0.00545 0.00545 -0.04944 0.12322 A3 0.00545 0.00545 0.00545 -0.04944 -0.03678 D1 -0.03282 -0.03282 -0.03282 0.00732 -0.01481 A3 D1 A3 0.12322 D1 -0.01481 0.04247 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04257 0.15098 0.16000 0.44088 0.44088 Eigenvalues --- 0.46257 RFO step: Lambda=-1.15280098D-05 EMin= 4.25686978D-02 Quartic linear search produced a step of 0.28662. Iteration 1 RMS(Cart)= 0.00260992 RMS(Int)= 0.00009961 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00009894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009894 ClnCor: largest displacement from symmetrization is 8.37D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91914 0.00180 0.00210 0.00230 0.00437 1.92351 R2 1.91914 0.00180 0.00210 0.00230 0.00437 1.92351 R3 1.91914 0.00180 0.00210 0.00230 0.00437 1.92351 A1 1.84928 -0.00002 -0.00583 0.00247 -0.00345 1.84584 A2 1.84928 -0.00011 -0.00583 0.00251 -0.00345 1.84584 A3 1.84928 -0.00011 -0.00583 0.00251 -0.00345 1.84584 D1 -1.95964 0.00012 0.01191 -0.00492 0.00677 -1.95287 Item Value Threshold Converged? Maximum Force 0.001799 0.000015 NO RMS Force 0.001180 0.000010 NO Maximum Displacement 0.005366 0.000060 NO RMS Displacement 0.002602 0.000040 NO Predicted change in Energy=-1.290086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.152541 2 1 0 0.000000 0.937181 -0.244663 3 1 0 -0.811622 -0.468591 -0.244663 4 1 0 0.811623 -0.468590 -0.244663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017880 0.000000 3 H 1.017880 1.623245 0.000000 4 H 1.017880 1.623245 1.623245 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119161 2 1 0 0.000000 0.937181 -0.278043 3 1 0 -0.811623 -0.468591 -0.278043 4 1 0 0.811623 -0.468591 -0.278043 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8108694 293.8108694 190.3109624 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8955163973 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\NH3\BD316_NH3_OPT6318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577687082 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000100724 2 1 0.000000000 0.000050420 -0.000033575 3 1 -0.000043665 -0.000025210 -0.000033575 4 1 0.000043665 -0.000025210 -0.000033575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100724 RMS 0.000041986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059524 RMS 0.000040000 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.31D-05 DEPred=-1.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5360D-02 Trust test= 1.01D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43992 R2 -0.00096 0.43992 R3 -0.00096 -0.00096 0.43992 A1 -0.00039 -0.00039 -0.00039 0.11050 A2 0.00923 0.00923 0.00923 -0.04887 0.12235 A3 0.00923 0.00923 0.00923 -0.04887 -0.03765 D1 -0.01693 -0.01693 -0.01693 0.00409 -0.01361 A3 D1 A3 0.12235 D1 -0.01361 0.03652 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04105 0.14897 0.16000 0.44088 0.44088 Eigenvalues --- 0.44141 RFO step: Lambda= 0.00000000D+00 EMin= 4.10540835D-02 Quartic linear search produced a step of 0.04074. Iteration 1 RMS(Cart)= 0.00016215 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 2.95D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92351 0.00006 0.00018 -0.00001 0.00017 1.92368 R2 1.92351 0.00006 0.00018 -0.00001 0.00017 1.92368 R3 1.92351 0.00006 0.00018 -0.00001 0.00017 1.92368 A1 1.84584 0.00000 -0.00014 -0.00013 -0.00027 1.84557 A2 1.84584 -0.00001 -0.00014 -0.00013 -0.00027 1.84557 A3 1.84584 -0.00001 -0.00014 -0.00013 -0.00027 1.84557 D1 -1.95287 0.00001 0.00028 0.00025 0.00053 -1.95234 Item Value Threshold Converged? Maximum Force 0.000060 0.000015 NO RMS Force 0.000040 0.000010 NO Maximum Displacement 0.000369 0.000060 NO RMS Displacement 0.000162 0.000040 NO Predicted change in Energy=-2.259216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.152736 2 1 0 0.000000 0.937168 -0.244729 3 1 0 -0.811611 -0.468584 -0.244729 4 1 0 0.811611 -0.468584 -0.244729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623222 0.000000 4 H 1.017969 1.623222 1.623222 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119239 2 1 0 0.000000 0.937168 -0.278225 3 1 0 -0.811611 -0.468584 -0.278225 4 1 0 0.811611 -0.468584 -0.278225 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7294829 293.7294829 190.3164358 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8945729226 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\.Year 2\Inorganic Lab 052018\NH3\BD316_NH3_OPT6318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577687304 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000002448 2 1 0.000000000 0.000002285 0.000000816 3 1 -0.000001979 -0.000001142 0.000000816 4 1 0.000001979 -0.000001142 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002448 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002119 RMS 0.000001763 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= -2.22D-08 DEPred=-2.26D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 7.63D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43291 R2 -0.00797 0.43291 R3 -0.00797 -0.00797 0.43291 A1 -0.00033 -0.00033 -0.00033 0.11086 A2 0.00773 0.00773 0.00773 -0.04719 0.12498 A3 0.00773 0.00773 0.00773 -0.04719 -0.03502 D1 -0.01619 -0.01619 -0.01619 0.00208 -0.01434 A3 D1 A3 0.12498 D1 -0.01434 0.03345 ITU= 0 1 1 1 0 Eigenvalues --- 0.04356 0.15076 0.16000 0.41989 0.44088 Eigenvalues --- 0.44088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97071 0.02929 Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.54D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00001 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00001 0.00000 1.92368 R3 1.92368 0.00000 0.00000 0.00001 0.00000 1.92368 A1 1.84557 0.00000 0.00001 0.00002 0.00002 1.84559 A2 1.84557 0.00000 0.00001 0.00002 0.00002 1.84559 A3 1.84557 0.00000 0.00001 0.00002 0.00002 1.84559 D1 -1.95234 0.00000 -0.00002 -0.00003 -0.00005 -1.95239 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.087472D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7431 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7431 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7431 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.152736 2 1 0 0.000000 0.937168 -0.244729 3 1 0 -0.811611 -0.468584 -0.244729 4 1 0 0.811611 -0.468584 -0.244729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623222 0.000000 4 H 1.017969 1.623222 1.623222 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119239 2 1 0 0.000000 0.937168 -0.278225 3 1 0 -0.811611 -0.468584 -0.278225 4 1 0 0.811611 -0.468584 -0.278225 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7294829 293.7294829 190.3164358 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. 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 0.88555 1.13374 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83049 2.09379 2.24224 Alpha virt. eigenvalues -- 2.24224 2.34638 2.34638 2.79261 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19853 3.42897 3.42897 3.90460 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--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 0.00000 0.00000 0.47878 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47878 0.00000 5 2PZ -0.00146 -0.10803 0.00000 0.00000 0.55313 6 3S 0.00385 0.41232 0.00000 0.00000 0.35253 7 3PX 0.00000 0.00000 0.23043 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23043 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45261 10 4XX -0.00795 -0.00785 0.00000 -0.01178 0.00275 11 4YY -0.00795 -0.00785 0.00000 0.01178 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 -0.01360 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02982 0.00000 16 2 H 1S 0.00011 0.14703 0.00000 0.28242 -0.06580 17 2S -0.00042 0.02021 0.00000 0.20978 -0.06993 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00522 0.00000 0.00687 0.01563 21 3 H 1S 0.00011 0.14703 -0.24458 -0.14121 -0.06580 22 2S -0.00042 0.02021 -0.18167 -0.10489 -0.06993 23 3PX -0.00021 0.01588 -0.00203 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00522 -0.00595 -0.00344 0.01563 26 4 H 1S 0.00011 0.14703 0.24458 -0.14121 -0.06580 27 2S -0.00042 0.02021 0.18167 -0.10489 -0.06993 28 3PX 0.00021 -0.01588 -0.00203 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00522 0.00595 -0.00344 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--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 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41597 0.00000 -0.34636 4 2PY 0.00000 -0.41597 0.00000 -0.34636 0.00000 5 2PZ -0.19607 0.00000 0.00000 0.00000 0.00000 6 3S 1.81057 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00230 0.00000 1.08771 8 3PY 0.00000 -1.00230 0.00000 1.08771 0.00000 9 3PZ -0.47378 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00623 0.00000 0.11800 0.00000 11 4YY -0.04056 0.00623 0.00000 -0.11800 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00719 0.00000 0.13626 14 4XZ 0.00000 0.00000 -0.01449 0.00000 0.08631 15 4YZ 0.00000 0.01449 0.00000 0.08631 0.00000 16 2 H 1S -0.05315 0.10313 0.00000 -0.77132 0.00000 17 2S -0.91770 1.63193 0.00000 0.15056 0.00000 18 3PX 0.00000 0.00000 0.00805 0.00000 0.05411 19 3PY -0.00815 0.00013 0.00000 0.00832 0.00000 20 3PZ 0.00265 -0.00539 0.00000 0.01596 0.00000 21 3 H 1S -0.05315 -0.05157 0.08931 0.38566 0.66799 22 2S -0.91770 -0.81596 1.41329 -0.07528 -0.13039 23 3PX 0.00706 0.00355 0.00191 -0.01983 0.01977 24 3PY 0.00408 -0.00601 -0.00355 0.04267 -0.01983 25 3PZ 0.00265 0.00269 -0.00466 -0.00798 -0.01383 26 4 H 1S -0.05315 -0.05157 -0.08931 0.38566 -0.66799 27 2S -0.91770 -0.81596 -1.41329 -0.07528 0.13039 28 3PX -0.00706 -0.00355 0.00191 0.01983 0.01977 29 3PY 0.00408 -0.00601 0.00355 0.04267 0.01983 30 3PZ 0.00265 0.00269 0.00466 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87556 0.87556 0.88555 1.13374 1 1 N 1S 0.01152 0.00000 0.00000 0.06787 -0.07922 2 2S -0.12801 0.00000 0.00000 -0.67791 -1.49875 3 2PX 0.00000 0.00000 -0.88746 0.00000 0.00000 4 2PY 0.00000 0.88746 0.00000 0.00000 0.00000 5 2PZ -0.96690 0.00000 0.00000 0.07974 0.15967 6 3S -0.16743 0.00000 0.00000 1.06799 3.94919 7 3PX 0.00000 0.00000 1.54924 0.00000 0.00000 8 3PY 0.00000 -1.54924 0.00000 0.00000 0.00000 9 3PZ 1.13534 0.00000 0.00000 0.05468 -0.74737 10 4XX -0.08155 0.14605 0.00000 0.05895 -0.37783 11 4YY -0.08155 -0.14605 0.00000 0.05895 -0.37783 12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04249 13 4XY 0.00000 0.00000 -0.16864 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12871 0.00000 0.00000 15 4YZ 0.00000 0.12871 0.00000 0.00000 0.00000 16 2 H 1S 0.00346 -0.46188 0.00000 0.64627 -0.30292 17 2S 0.20537 1.58485 0.00000 -0.58628 -0.77971 18 3PX 0.00000 0.00000 -0.03636 0.00000 0.00000 19 3PY -0.05280 -0.14792 0.00000 0.11196 -0.01880 20 3PZ 0.00870 0.07698 0.00000 0.01077 -0.08701 21 3 H 1S 0.00346 0.23094 -0.40000 0.64627 -0.30292 22 2S 0.20537 -0.79242 1.37252 -0.58628 -0.77971 23 3PX 0.04573 -0.07980 0.10185 -0.09696 0.01628 24 3PY 0.02640 -0.00971 0.07980 -0.05598 0.00940 25 3PZ 0.00870 -0.03849 0.06667 0.01077 -0.08701 26 4 H 1S 0.00346 0.23094 0.40000 0.64627 -0.30292 27 2S 0.20537 -0.79242 -1.37252 -0.58628 -0.77971 28 3PX -0.04573 0.07980 0.10185 0.09696 -0.01628 29 3PY 0.02640 -0.00971 -0.07980 -0.05598 0.00940 30 3PZ 0.00870 -0.03849 -0.06667 0.01077 -0.08701 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41878 1.41878 1.83049 2.09379 2.24224 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65060 0.00000 0.00000 3 2PX 0.01933 0.00000 0.00000 0.00000 -0.15883 4 2PY 0.00000 0.01933 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01946 0.00000 0.00000 6 3S 0.00000 0.00000 1.92988 0.00000 0.00000 7 3PX 0.15545 0.00000 0.00000 0.00000 0.69179 8 3PY 0.00000 0.15545 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68229 0.00000 0.00000 10 4XX 0.00000 -0.35773 0.25682 0.00000 0.00000 11 4YY 0.00000 0.35773 0.25682 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87789 0.00000 0.00000 13 4XY -0.41308 0.00000 0.00000 0.00000 -0.44904 14 4XZ 0.51785 0.00000 0.00000 0.00000 -0.22623 15 4YZ 0.00000 0.51785 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07433 -0.47186 0.00000 0.00000 17 2S 0.00000 -0.02769 -0.28019 0.00000 0.00000 18 3PX -0.27504 0.00000 0.00000 0.58770 -0.34568 19 3PY 0.00000 0.10268 0.00654 0.00000 0.00000 20 3PZ 0.00000 0.26980 0.22797 0.00000 0.00000 21 3 H 1S 0.06437 0.03717 -0.47186 0.00000 0.45303 22 2S 0.02398 0.01384 -0.28019 0.00000 0.00455 23 3PX 0.00825 0.16356 -0.00566 -0.29385 -0.44022 24 3PY 0.16356 -0.18061 -0.00327 0.50897 -0.05458 25 3PZ -0.23365 -0.13490 0.22797 0.00000 0.30724 26 4 H 1S -0.06437 0.03717 -0.47186 0.00000 -0.45303 27 2S -0.02398 0.01384 -0.28019 0.00000 -0.00455 28 3PX 0.00825 -0.16356 0.00566 -0.29385 -0.44022 29 3PY -0.16356 -0.18061 -0.00327 -0.50897 0.05458 30 3PZ 0.23365 -0.13490 0.22797 0.00000 -0.30724 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24224 2.34638 2.34638 2.79261 2.95068 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15534 0.00000 3 2PX 0.00000 0.17572 0.00000 0.00000 0.00000 4 2PY -0.15883 0.00000 0.17572 0.00000 -0.03644 5 2PZ 0.00000 0.00000 0.00000 -0.09995 0.00000 6 3S 0.00000 0.00000 0.00000 0.40953 0.00000 7 3PX 0.00000 0.06150 0.00000 0.00000 0.00000 8 3PY 0.69179 0.00000 0.06150 0.00000 0.37306 9 3PZ 0.00000 0.00000 0.00000 -0.50875 0.00000 10 4XX -0.38888 0.00000 0.34864 -0.29377 0.65720 11 4YY 0.38888 0.00000 -0.34864 -0.29377 -0.65720 12 4ZZ 0.00000 0.00000 0.00000 0.76678 0.00000 13 4XY 0.00000 0.40257 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.58965 0.00000 0.00000 0.00000 15 4YZ -0.22623 0.00000 0.58965 0.00000 -0.56645 16 2 H 1S -0.52312 0.00000 0.34204 -0.07343 -0.00833 17 2S -0.00525 0.00000 -0.27317 -0.12524 -0.15536 18 3PX 0.00000 -0.30570 0.00000 0.00000 0.00000 19 3PY -0.47174 0.00000 0.03877 0.30778 0.10075 20 3PZ -0.35477 0.00000 -0.58811 0.56269 0.38692 21 3 H 1S 0.26156 -0.29621 -0.17102 -0.07343 0.00416 22 2S 0.00262 0.23658 0.13659 -0.12524 0.07768 23 3PX -0.05458 -0.04735 0.14916 -0.26654 0.38693 24 3PY -0.37719 0.14916 -0.21958 -0.15389 -0.56944 25 3PZ 0.17739 0.50932 0.29405 0.56269 -0.19346 26 4 H 1S 0.26156 0.29621 -0.17102 -0.07343 0.00416 27 2S 0.00262 -0.23658 0.13659 -0.12524 0.07768 28 3PX 0.05458 -0.04735 -0.14916 0.26654 -0.38693 29 3PY -0.37719 -0.14916 -0.21958 -0.15389 -0.56944 30 3PZ 0.17739 -0.50932 0.29405 0.56269 -0.19346 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95068 3.19853 3.42897 3.42897 3.90460 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72564 0.00000 0.00000 0.89693 3 2PX 0.03644 0.00000 0.84051 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84051 0.00000 5 2PZ 0.00000 -0.41194 0.00000 0.00000 0.39013 6 3S 0.00000 2.02298 0.00000 0.00000 2.56989 7 3PX -0.37306 0.00000 0.98055 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98055 0.00000 9 3PZ 0.00000 -0.40237 0.00000 0.00000 -0.18349 10 4XX 0.00000 -0.11246 0.00000 -0.82257 -1.76462 11 4YY 0.00000 -0.11246 0.00000 0.82257 -1.76462 12 4ZZ 0.00000 -0.69939 0.00000 0.00000 -1.34715 13 4XY -0.75887 0.00000 -0.94982 0.00000 0.00000 14 4XZ 0.56645 0.00000 -0.88989 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88989 0.00000 16 2 H 1S 0.00000 -0.41679 0.00000 -1.04144 0.42436 17 2S 0.00000 -0.45541 0.00000 -0.64734 -0.38183 18 3PX 0.79284 0.00000 -0.08439 0.00000 0.00000 19 3PY 0.00000 0.66576 0.00000 1.10899 -0.43626 20 3PZ 0.00000 -0.28784 0.00000 -0.46427 0.25283 21 3 H 1S -0.00721 -0.41679 0.90191 0.52072 0.42436 22 2S -0.13455 -0.45541 0.56061 0.32367 -0.38183 23 3PX 0.12265 -0.57656 0.81064 0.51675 0.37781 24 3PY -0.38693 -0.33288 0.51675 0.21396 0.21813 25 3PZ 0.33509 -0.28784 0.40207 0.23213 0.25283 26 4 H 1S 0.00721 -0.41679 -0.90191 0.52072 0.42436 27 2S 0.13455 -0.45541 -0.56061 0.32367 -0.38183 28 3PX 0.12265 0.57656 0.81064 -0.51675 -0.37781 29 3PY 0.38693 -0.33288 -0.51675 0.21396 0.21813 30 3PZ -0.33509 -0.28784 -0.40207 0.23213 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45847 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ -0.04429 0.08928 0.00000 0.00000 0.63524 6 3S -0.21145 0.45690 0.00000 0.00000 0.30089 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51112 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10083 0.00000 0.27043 -0.10456 17 2S 0.00179 -0.00589 0.00000 0.20088 -0.08173 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10083 -0.23420 -0.13522 -0.10456 22 2S 0.00179 -0.00589 -0.17396 -0.10044 -0.08173 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10083 0.23420 -0.13522 -0.10456 27 2S 0.00179 -0.00589 0.17396 -0.10044 -0.08173 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58860 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27934 0.00000 0.00000 0.41436 10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07486 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03265 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07486 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03265 -0.08373 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07486 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03265 0.08373 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00483 0.00494 0.01084 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00036 0.00020 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01084 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00036 0.00020 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13363 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13363 0.09861 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13363 0.09861 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.45847 4 2PY 0.00000 0.00000 0.00000 0.45847 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63524 6 3S -0.03634 0.35433 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26542 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02604 0.00000 0.08075 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02604 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58860 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41436 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03036 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.08797 0.09861 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.08797 0.09861 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.08797 0.09861 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96720 6 3S 0.90995 7 3PX 0.39489 8 3PY 0.39489 9 3PZ 0.77848 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703107 0.337973 0.337973 0.337973 2 H 0.337973 0.487758 -0.032370 -0.032370 3 H 0.337973 -0.032370 0.487758 -0.032370 4 H 0.337973 -0.032370 -0.032370 0.487758 Mulliken charges: 1 1 N -0.717025 2 H 0.239008 3 H 0.239008 4 H 0.239008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1592 YY= -6.1592 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6141 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7132 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189457292257D+01 E-N=-1.556686871862D+02 KE= 5.604587415526D+01 Symmetry A' KE= 5.342563512441D+01 Symmetry A" KE= 2.620239030850D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305681 21.960789 2 (A1)--O -0.844665 1.812561 3 (E)--O -0.450298 1.310120 4 (E)--O -0.450298 1.310120 5 (A1)--O -0.253181 1.629348 6 (A1)--V 0.079853 1.024126 7 (E)--V 0.169228 1.055074 8 (E)--V 0.169228 1.055074 9 (E)--V 0.678508 1.653209 10 (E)--V 0.678508 1.653209 11 (A1)--V 0.714368 2.707915 12 (E)--V 0.875556 2.900604 13 (E)--V 0.875556 2.900604 14 (A1)--V 0.885548 2.592149 15 (A1)--V 1.133735 2.048006 16 (E)--V 1.418779 2.413205 17 (E)--V 1.418779 2.413205 18 (A1)--V 1.830487 2.869807 19 (A2)--V 2.093787 2.922647 20 (E)--V 2.242238 3.248039 21 (E)--V 2.242238 3.248039 22 (E)--V 2.346381 3.392911 23 (E)--V 2.346381 3.392911 24 (A1)--V 2.792608 3.726822 25 (E)--V 2.950683 3.924528 26 (E)--V 2.950683 3.924528 27 (A1)--V 3.198531 5.751780 28 (E)--V 3.428975 5.351949 29 (E)--V 3.428975 5.351949 30 (A1)--V 3.904605 8.821278 Total kinetic energy from orbitals= 5.604587415526D+01 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|H3N1|BD316|03-Ma y-2018|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=full||NH3 631||0,1|N,0.,0.,0.1527361058|H,-0.0000001973 ,0.9371675689,-0.2447285035|H,-0.8116108236,-0.4685839553,-0.244728503 5|H,0.8116110209,-0.4685836136,-0.2447285035||Version=EM64W-G09RevD.01 |State=1-A1|HF=-56.5577687|RMSD=2.108e-009|RMSF=1.404e-006|Dipole=0.,0 .,-0.726483|Quadrupole=0.6352352,0.6352352,-1.2704705,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 12:30:47 2018.