Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6452. 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 23-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------- HYD opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -3.04954 0.44892 0. H -2.71621 -0.4939 0. H -2.7162 0.92032 -0.8165 N -2.58286 1.10888 1.1431 H -2.91469 2.05222 1.14218 H -2.91769 0.63853 1.95959 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) 1.4 estimate D2E/DX2 ! ! R4 R(4,5) 1.0 estimate D2E/DX2 ! ! R5 R(4,6) 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 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.1111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.049536 0.448916 0.000000 2 1 0 -2.716214 -0.493897 0.000000 3 1 0 -2.716197 0.920317 -0.816497 4 7 0 -2.582861 1.108877 1.143095 5 1 0 -2.914689 2.052216 1.142182 6 1 0 -2.917692 0.638532 1.959591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 N 1.400000 1.973153 1.973153 0.000000 5 H 1.973153 2.797617 2.270907 1.000000 0.000000 6 H 1.973153 2.272220 2.797618 1.000000 1.632993 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.700000 -0.000102 2 1 0 0.472196 1.033333 -0.816141 3 1 0 0.470613 1.033334 0.816851 4 7 0 0.000000 -0.700000 -0.000102 5 1 0 -0.470613 -1.033334 0.816851 6 1 0 -0.472196 -1.033333 -0.816141 --------------------------------------------------------------------- Rotational constants (GHZ): 150.3581166 26.7065781 24.1377540 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3397738806 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.25D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 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 (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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) = -111.856377765 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32101 -14.32086 -0.94885 -0.74211 -0.52926 Alpha occ. eigenvalues -- -0.46027 -0.41068 -0.33636 -0.16290 Alpha virt. eigenvalues -- 0.08708 0.11618 0.14650 0.19426 0.25462 Alpha virt. eigenvalues -- 0.65457 0.66418 0.68072 0.73977 0.76606 Alpha virt. eigenvalues -- 0.81345 0.90193 0.90306 0.90692 0.92014 Alpha virt. eigenvalues -- 1.05971 1.27720 1.39392 1.40983 1.72804 Alpha virt. eigenvalues -- 1.75959 2.03808 2.11724 2.20837 2.20878 Alpha virt. eigenvalues -- 2.24942 2.30872 2.33959 2.40804 2.58990 Alpha virt. eigenvalues -- 2.63520 2.74050 2.94626 2.97336 3.04169 Alpha virt. eigenvalues -- 3.30793 3.35652 3.40512 3.60337 3.77560 Alpha virt. eigenvalues -- 4.10098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.32101 -14.32086 -0.94885 -0.74211 -0.52926 1 1 N 1S 0.70195 0.70197 -0.14837 -0.13325 0.00002 2 2S 0.02467 0.02440 0.30812 0.28295 -0.00006 3 2PX 0.00092 0.00085 0.04527 0.10781 -0.00014 4 2PY -0.00061 -0.00030 -0.10102 0.10963 0.00018 5 2PZ 0.00000 0.00000 0.00006 0.00008 0.34301 6 3S 0.00269 0.00268 0.25725 0.32423 -0.00008 7 3PX -0.00022 -0.00018 0.01894 0.04163 -0.00006 8 3PY 0.00034 0.00018 -0.02652 0.02634 0.00006 9 3PZ 0.00000 0.00000 0.00003 0.00004 0.15930 10 4XX -0.00574 -0.00575 -0.01352 -0.00338 -0.00002 11 4YY -0.00584 -0.00571 0.01298 -0.02065 -0.00002 12 4ZZ -0.00557 -0.00570 -0.00729 0.00059 0.00004 13 4XY 0.00005 0.00006 0.00073 0.00338 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01847 15 4YZ 0.00000 0.00000 0.00000 0.00001 -0.01031 16 2 H 1S 0.00006 0.00016 0.08788 0.13851 -0.15762 17 2S -0.00042 -0.00029 0.00348 0.03061 -0.08645 18 3PX 0.00007 0.00003 -0.00468 -0.00530 0.00632 19 3PY 0.00011 0.00001 -0.00534 -0.00277 0.00471 20 3PZ -0.00015 -0.00010 0.00991 0.01326 -0.00230 21 3 H 1S 0.00006 0.00016 0.08790 0.13850 0.15777 22 2S -0.00042 -0.00029 0.00350 0.03062 0.08656 23 3PX 0.00007 0.00003 -0.00466 -0.00527 -0.00631 24 3PY 0.00011 0.00001 -0.00534 -0.00277 -0.00471 25 3PZ 0.00015 0.00010 -0.00992 -0.01327 -0.00232 26 4 N 1S 0.70195 -0.70197 -0.14837 0.13325 0.00002 27 2S 0.02467 -0.02440 0.30812 -0.28295 -0.00006 28 2PX -0.00092 0.00085 -0.04527 0.10781 0.00014 29 2PY 0.00061 -0.00030 0.10102 0.10963 -0.00018 30 2PZ 0.00000 0.00000 0.00006 -0.00008 0.34301 31 3S 0.00269 -0.00268 0.25725 -0.32423 -0.00008 32 3PX 0.00022 -0.00018 -0.01894 0.04163 0.00006 33 3PY -0.00034 0.00018 0.02652 0.02634 -0.00006 34 3PZ 0.00000 0.00000 0.00003 -0.00004 0.15930 35 4XX -0.00574 0.00575 -0.01352 0.00338 -0.00002 36 4YY -0.00584 0.00571 0.01298 0.02065 -0.00002 37 4ZZ -0.00557 0.00570 -0.00729 -0.00059 0.00004 38 4XY 0.00005 -0.00006 0.00073 -0.00338 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01847 40 4YZ 0.00000 0.00000 0.00000 0.00001 0.01031 41 5 H 1S 0.00006 -0.00016 0.08790 -0.13850 0.15777 42 2S -0.00042 0.00029 0.00350 -0.03062 0.08656 43 3PX -0.00007 0.00003 0.00466 -0.00527 0.00631 44 3PY -0.00011 0.00001 0.00534 -0.00277 0.00471 45 3PZ 0.00015 -0.00010 -0.00992 0.01327 -0.00232 46 6 H 1S 0.00006 -0.00016 0.08788 -0.13851 -0.15762 47 2S -0.00042 0.00029 0.00348 -0.03061 -0.08645 48 3PX -0.00007 0.00003 0.00468 -0.00530 -0.00632 49 3PY -0.00011 0.00001 0.00534 -0.00277 -0.00471 50 3PZ -0.00015 0.00010 0.00991 -0.01326 -0.00230 6 7 8 9 10 O O O O V Eigenvalues -- -0.46027 -0.41068 -0.33636 -0.16290 0.08708 1 1 N 1S 0.00028 -0.00010 0.05568 0.04299 -0.07843 2 2S -0.00870 0.00021 -0.12478 -0.08010 0.10976 3 2PX 0.10890 -0.00094 0.38064 0.41398 0.13876 4 2PY 0.40478 0.00010 -0.06277 -0.16142 0.11454 5 2PZ -0.00009 0.34789 0.00094 0.00027 0.00045 6 3S -0.00346 0.00028 -0.18892 -0.25351 1.12545 7 3PX 0.05735 -0.00053 0.26184 0.37437 0.40550 8 3PY 0.18822 0.00011 -0.08388 -0.13011 0.27106 9 3PZ -0.00005 0.15983 0.00051 0.00031 0.00099 10 4XX 0.01177 -0.00006 0.01766 0.02217 -0.01803 11 4YY -0.02343 0.00000 0.00243 -0.00049 -0.01564 12 4ZZ 0.01224 0.00004 -0.00457 0.00120 -0.02833 13 4XY 0.01626 0.00004 -0.02090 0.00708 0.00805 14 4XZ -0.00001 0.02305 0.00007 0.00001 0.00001 15 4YZ 0.00002 0.01627 0.00004 -0.00003 -0.00002 16 2 H 1S 0.11935 -0.19523 0.03673 0.06527 -0.03810 17 2S 0.08350 -0.15354 0.03937 0.05939 -0.81129 18 3PX -0.00157 0.00622 0.00934 0.01244 -0.00170 19 3PY 0.00624 0.00454 -0.00352 -0.00460 0.00361 20 3PZ 0.00721 -0.00155 0.00357 0.00298 0.00674 21 3 H 1S 0.11917 0.19516 0.03748 0.06501 -0.03827 22 2S 0.08338 0.15348 0.04008 0.05905 -0.81329 23 3PX -0.00155 -0.00624 0.00933 0.01245 -0.00170 24 3PY 0.00625 -0.00453 -0.00353 -0.00461 0.00361 25 3PZ -0.00721 -0.00155 -0.00355 -0.00296 -0.00674 26 4 N 1S 0.00028 0.00010 -0.05568 0.04299 -0.07843 27 2S -0.00870 -0.00021 0.12478 -0.08010 0.10976 28 2PX -0.10890 -0.00094 0.38064 -0.41398 -0.13876 29 2PY -0.40478 0.00010 -0.06277 0.16142 -0.11454 30 2PZ -0.00009 -0.34789 -0.00094 0.00027 0.00045 31 3S -0.00346 -0.00028 0.18892 -0.25351 1.12545 32 3PX -0.05735 -0.00053 0.26184 -0.37437 -0.40550 33 3PY -0.18822 0.00011 -0.08388 0.13011 -0.27106 34 3PZ -0.00005 -0.15983 -0.00051 0.00031 0.00099 35 4XX 0.01177 0.00006 -0.01766 0.02217 -0.01803 36 4YY -0.02343 0.00000 -0.00243 -0.00049 -0.01564 37 4ZZ 0.01224 -0.00004 0.00457 0.00120 -0.02833 38 4XY 0.01626 -0.00004 0.02090 0.00708 0.00805 39 4XZ 0.00001 0.02305 0.00007 -0.00001 -0.00001 40 4YZ -0.00002 0.01627 0.00004 0.00003 0.00002 41 5 H 1S 0.11917 -0.19516 -0.03748 0.06501 -0.03827 42 2S 0.08338 -0.15348 -0.04008 0.05905 -0.81329 43 3PX 0.00155 -0.00624 0.00933 -0.01245 0.00170 44 3PY -0.00625 -0.00453 -0.00353 0.00461 -0.00361 45 3PZ -0.00721 0.00155 0.00355 -0.00296 -0.00674 46 6 H 1S 0.11935 0.19523 -0.03673 0.06527 -0.03810 47 2S 0.08350 0.15354 -0.03937 0.05939 -0.81129 48 3PX 0.00157 0.00622 0.00934 -0.01244 0.00170 49 3PY -0.00624 0.00454 -0.00352 0.00460 -0.00361 50 3PZ 0.00721 0.00155 -0.00357 0.00298 0.00674 11 12 13 14 15 V V V V V Eigenvalues -- 0.11618 0.14650 0.19426 0.25462 0.65457 1 1 N 1S -0.10528 0.00009 0.00008 0.05736 0.00000 2 2S 0.14776 -0.00015 -0.00013 -0.11361 -0.00031 3 2PX 0.13175 -0.00048 0.00024 0.10241 0.00057 4 2PY -0.05809 -0.00012 0.00026 0.45334 0.00117 5 2PZ 0.00000 0.28108 -0.30034 0.00030 0.11211 6 3S 1.52320 -0.00135 -0.00132 -0.74657 -0.00059 7 3PX 0.30288 -0.00131 0.00057 0.15576 -0.00079 8 3PY -0.16491 -0.00029 0.00083 1.25523 -0.00198 9 3PZ 0.00002 0.64408 -0.87199 0.00076 -0.40400 10 4XX -0.02153 0.00001 0.00004 0.00043 -0.00025 11 4YY -0.03755 0.00001 0.00002 0.02354 -0.00040 12 4ZZ -0.02127 0.00003 -0.00003 -0.01741 0.00032 13 4XY -0.00676 -0.00001 0.00000 0.00823 -0.00006 14 4XZ 0.00001 0.01016 -0.00324 0.00003 0.10225 15 4YZ 0.00000 -0.01858 -0.00303 0.00002 0.12470 16 2 H 1S -0.05342 0.06346 -0.04908 -0.04982 -0.50355 17 2S -0.84673 0.99479 -1.08271 -0.40742 0.23467 18 3PX -0.00289 0.00120 -0.00594 -0.00088 -0.02669 19 3PY -0.00748 0.00267 0.00238 0.01420 -0.04315 20 3PZ 0.00333 0.00061 -0.00142 0.00722 0.00416 21 3 H 1S -0.05334 -0.06347 0.04898 -0.04987 0.50499 22 2S -0.84604 -0.99267 1.08339 -0.40893 -0.23476 23 3PX -0.00288 -0.00119 0.00595 -0.00087 0.02663 24 3PY -0.00748 -0.00268 -0.00235 0.01420 0.04297 25 3PZ -0.00334 0.00060 -0.00143 -0.00721 0.00418 26 4 N 1S 0.10528 0.00009 -0.00008 -0.05736 0.00000 27 2S -0.14776 -0.00015 0.00013 0.11361 -0.00031 28 2PX 0.13175 0.00048 0.00024 0.10241 -0.00057 29 2PY -0.05809 0.00012 0.00026 0.45334 -0.00117 30 2PZ 0.00000 0.28108 0.30034 -0.00030 0.11211 31 3S -1.52320 -0.00135 0.00132 0.74657 -0.00059 32 3PX 0.30288 0.00131 0.00057 0.15576 0.00079 33 3PY -0.16491 0.00029 0.00083 1.25523 0.00198 34 3PZ -0.00002 0.64408 0.87199 -0.00076 -0.40400 35 4XX 0.02153 0.00001 -0.00004 -0.00043 -0.00025 36 4YY 0.03755 0.00001 -0.00002 -0.02354 -0.00040 37 4ZZ 0.02127 0.00003 0.00003 0.01741 0.00032 38 4XY 0.00676 -0.00001 0.00000 -0.00823 -0.00006 39 4XZ 0.00001 -0.01016 -0.00324 0.00003 -0.10225 40 4YZ 0.00000 0.01858 -0.00303 0.00002 -0.12470 41 5 H 1S 0.05334 -0.06347 -0.04898 0.04987 0.50499 42 2S 0.84604 -0.99267 -1.08339 0.40893 -0.23476 43 3PX -0.00288 0.00119 0.00595 -0.00087 -0.02663 44 3PY -0.00748 0.00268 -0.00235 0.01420 -0.04297 45 3PZ 0.00334 0.00060 0.00143 0.00721 0.00418 46 6 H 1S 0.05342 0.06346 0.04908 0.04982 -0.50355 47 2S 0.84673 0.99479 1.08271 0.40742 0.23467 48 3PX -0.00289 -0.00120 -0.00594 -0.00088 0.02669 49 3PY -0.00748 -0.00267 0.00238 0.01420 0.04315 50 3PZ -0.00333 0.00061 0.00142 -0.00722 0.00416 16 17 18 19 20 V V V V V Eigenvalues -- 0.66418 0.68072 0.73977 0.76606 0.81345 1 1 N 1S 0.01213 -0.00428 0.00905 -0.03909 -0.00006 2 2S 0.11942 0.08959 0.07330 0.37089 0.00091 3 2PX -0.08458 0.46900 -0.65244 -0.39363 -0.00004 4 2PY -0.51606 -0.49990 0.04369 -0.23999 -0.00058 5 2PZ 0.00019 0.00062 -0.00046 0.00061 -0.59934 6 3S 0.16046 -0.94887 -0.01990 -0.87585 -0.00244 7 3PX 0.33770 -0.38310 0.89447 0.54254 -0.00016 8 3PY 0.78566 1.19519 -0.08129 0.98646 0.00253 9 3PZ -0.00091 -0.00071 0.00028 -0.00227 1.75250 10 4XX 0.01214 0.02722 0.02086 0.09790 0.00019 11 4YY 0.15999 -0.11743 0.01880 -0.00004 0.00001 12 4ZZ 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0.00006 0.00013 0.00000 0.00000 0.00000 39 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 40 4YZ 0.00018 0.00031 0.00000 0.00001 0.00000 41 5 H 1S -0.00003 -0.00094 0.00000 0.00000 0.00000 42 2S -0.00094 -0.00369 -0.00003 -0.00006 0.00000 43 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00084 0.00000 0.00000 0.00000 47 2S 0.00084 0.00505 0.00000 0.00000 0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 N 1S 2.06043 27 2S -0.02639 0.39654 28 2PX 0.00000 0.00000 0.68361 29 2PY 0.00000 0.00000 0.00000 0.43213 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.47737 31 3S -0.03404 0.33354 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.27651 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.11219 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.11450 35 4XX -0.00037 -0.01206 0.00000 0.00000 0.00000 36 4YY -0.00072 -0.00278 0.00000 0.00000 0.00000 37 4ZZ -0.00072 -0.00253 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00194 0.02997 0.02302 0.00934 0.06696 42 2S -0.00005 -0.00061 0.00955 0.00321 0.02646 43 3PX -0.00014 0.00159 0.00056 0.00057 0.00182 44 3PY -0.00003 0.00037 0.00053 0.00072 0.00095 45 3PZ -0.00029 0.00329 0.00220 0.00080 0.00056 46 6 H 1S -0.00194 0.02997 0.02318 0.00934 0.06680 47 2S -0.00005 -0.00061 0.00962 0.00321 0.02640 48 3PX -0.00014 0.00160 0.00054 0.00057 0.00183 49 3PY -0.00003 0.00037 0.00053 0.00072 0.00095 50 3PZ -0.00029 0.00328 0.00221 0.00079 0.00055 31 32 33 34 35 31 3S 0.54257 32 3PX 0.00000 0.42819 33 3PY 0.00000 0.00000 0.12158 34 3PZ 0.00000 0.00000 0.00000 0.10184 35 4XX -0.01823 0.00000 0.00000 0.00000 0.00240 36 4YY -0.00488 0.00000 0.00000 0.00000 -0.00019 37 4ZZ -0.00161 0.00000 0.00000 0.00000 0.00017 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03611 0.02525 0.00451 0.05114 0.00086 42 2S -0.01702 0.01944 0.00192 0.03350 0.00228 43 3PX 0.00158 0.00238 0.00027 0.00048 0.00005 44 3PY 0.00007 0.00025 0.00091 0.00025 0.00000 45 3PZ 0.00190 0.00077 0.00013 -0.00005 0.00002 46 6 H 1S 0.03610 0.02540 0.00451 0.05100 0.00087 47 2S -0.01706 0.01956 0.00192 0.03339 0.00229 48 3PX 0.00159 0.00237 0.00027 0.00048 0.00005 49 3PY 0.00007 0.00025 0.00091 0.00025 0.00000 50 3PZ 0.00189 0.00077 0.00013 -0.00005 0.00002 36 37 38 39 40 36 4YY 0.00243 37 4ZZ -0.00023 0.00058 38 4XY 0.00000 0.00000 0.00153 39 4XZ 0.00000 0.00000 0.00000 0.00175 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 41 5 H 1S -0.00171 0.00066 0.00044 0.00370 0.00055 42 2S -0.00194 0.00079 0.00004 0.00051 0.00011 43 3PX -0.00002 0.00001 -0.00001 -0.00004 0.00001 44 3PY -0.00002 -0.00005 0.00003 0.00006 -0.00001 45 3PZ -0.00011 0.00000 0.00004 0.00003 0.00000 46 6 H 1S -0.00171 0.00064 0.00044 0.00371 0.00055 47 2S -0.00194 0.00078 0.00004 0.00051 0.00011 48 3PX -0.00002 0.00001 -0.00001 -0.00004 0.00001 49 3PY -0.00002 -0.00005 0.00003 0.00006 -0.00001 50 3PZ -0.00011 0.00000 0.00004 0.00003 0.00000 41 42 43 44 45 41 5 H 1S 0.21944 42 2S 0.08352 0.08809 43 3PX 0.00000 0.00000 0.00075 44 3PY 0.00000 0.00000 0.00000 0.00030 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 6 H 1S -0.00108 -0.00897 0.00000 0.00000 0.00025 47 2S -0.00897 -0.01675 0.00000 0.00000 0.00022 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00025 0.00022 0.00000 0.00000 0.00003 46 47 48 49 50 46 6 H 1S 0.21945 47 2S 0.08352 0.08809 48 3PX 0.00000 0.00000 0.00075 49 3PY 0.00000 0.00000 0.00000 0.00030 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00071 Gross orbital populations: 1 1 1 N 1S 1.99180 2 2S 0.78195 3 2PX 1.01274 4 2PY 0.71054 5 2PZ 0.78271 6 3S 0.83229 7 3PX 0.70637 8 3PY 0.30186 9 3PZ 0.37852 10 4XX -0.02497 11 4YY 0.00647 12 4ZZ -0.00491 13 4XY 0.00930 14 4XZ 0.01043 15 4YZ 0.00674 16 2 H 1S 0.52977 17 2S 0.19464 18 3PX 0.00965 19 3PY 0.00471 20 3PZ 0.01029 21 3 H 1S 0.52977 22 2S 0.19468 23 3PX 0.00964 24 3PY 0.00471 25 3PZ 0.01030 26 4 N 1S 1.99180 27 2S 0.78195 28 2PX 1.01274 29 2PY 0.71054 30 2PZ 0.78271 31 3S 0.83229 32 3PX 0.70637 33 3PY 0.30186 34 3PZ 0.37852 35 4XX -0.02497 36 4YY 0.00647 37 4ZZ -0.00491 38 4XY 0.00930 39 4XZ 0.01043 40 4YZ 0.00674 41 5 H 1S 0.52977 42 2S 0.19468 43 3PX 0.00964 44 3PY 0.00471 45 3PZ 0.01030 46 6 H 1S 0.52977 47 2S 0.19464 48 3PX 0.00965 49 3PY 0.00471 50 3PZ 0.01029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.718023 0.349425 0.349443 0.170710 -0.042834 -0.042929 2 H 0.349425 0.476341 -0.034785 -0.042929 0.006738 -0.005728 3 H 0.349443 -0.034785 0.476331 -0.042834 -0.005793 0.006738 4 N 0.170710 -0.042929 -0.042834 6.718023 0.349443 0.349425 5 H -0.042834 0.006738 -0.005793 0.349443 0.476331 -0.034785 6 H -0.042929 -0.005728 0.006738 0.349425 -0.034785 0.476341 Mulliken charges: 1 1 N -0.501838 2 H 0.250938 3 H 0.250900 4 N -0.501838 5 H 0.250900 6 H 0.250938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 4 N 0.000000 Electronic spatial extent (au): = 79.9395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0030 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2549 YY= -12.7264 ZZ= -9.9971 XY= 3.8235 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9288 YY= -0.4002 ZZ= 2.3290 XY= 3.8235 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0057 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0021 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0046 XYZ= -0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.4550 YYYY= -57.5952 ZZZZ= -16.7365 XXXY= -1.5448 XXXZ= 0.0000 YYYX= 2.2288 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.1006 XXZZ= -5.1233 YYZZ= -9.8391 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1398 N-N= 4.233977388057D+01 E-N=-3.460266410092D+02 KE= 1.110336820898D+02 Symmetry A KE= 5.731878138153D+01 Symmetry B KE= 5.371490070823D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.321015 21.958500 2 O -14.320862 21.961163 3 O -0.948853 1.906191 4 O -0.742106 1.876642 5 O -0.529260 1.269479 6 O -0.460272 1.644580 7 O -0.410679 1.450956 8 O -0.336361 1.568690 9 O -0.162898 1.880641 10 V 0.087081 1.003887 11 V 0.116180 1.304399 12 V 0.146505 0.985059 13 V 0.194258 1.078914 14 V 0.254624 2.274534 15 V 0.654575 1.746786 16 V 0.664177 1.969431 17 V 0.680723 2.802588 18 V 0.739769 2.723761 19 V 0.766064 2.494556 20 V 0.813451 2.345509 21 V 0.901932 2.557571 22 V 0.903064 2.915944 23 V 0.906916 2.352647 24 V 0.920140 2.803321 25 V 1.059711 2.049269 26 V 1.277197 2.247500 27 V 1.393917 2.418806 28 V 1.409834 2.444371 29 V 1.728044 2.816074 30 V 1.759586 2.740171 31 V 2.038084 3.335884 32 V 2.117239 3.229370 33 V 2.208371 3.170152 34 V 2.208781 3.162699 35 V 2.249419 3.588478 36 V 2.308718 3.328863 37 V 2.339590 3.466837 38 V 2.408042 3.530531 39 V 2.589895 3.685146 40 V 2.635205 3.595230 41 V 2.740496 4.179015 42 V 2.946264 4.243231 43 V 2.973358 4.010011 44 V 3.041688 4.074304 45 V 3.307926 5.834277 46 V 3.356520 5.997306 47 V 3.405119 5.271111 48 V 3.603371 5.654038 49 V 3.775601 8.946716 50 V 4.100978 9.117611 Total kinetic energy from orbitals= 1.110336820898D+02 ******************************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: HYD opt Storage needed: 7784 in NPA, 10201 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99974 -14.18356 2 N 1 S Val( 2S) 1.42069 -0.53342 3 N 1 S Ryd( 3S) 0.00237 1.23326 4 N 1 S Ryd( 4S) 0.00002 3.79933 5 N 1 px Val( 2p) 1.80368 -0.20647 6 N 1 px Ryd( 3p) 0.00761 0.77640 7 N 1 py Val( 2p) 1.12761 -0.14672 8 N 1 py Ryd( 3p) 0.00441 0.72780 9 N 1 pz Val( 2p) 1.37168 -0.16206 10 N 1 pz Ryd( 3p) 0.00124 0.85140 11 N 1 dxy Ryd( 3d) 0.00142 2.11486 12 N 1 dxz Ryd( 3d) 0.00143 2.51270 13 N 1 dyz Ryd( 3d) 0.00051 2.29739 14 N 1 dx2y2 Ryd( 3d) 0.00185 2.27763 15 N 1 dz2 Ryd( 3d) 0.00068 2.35859 16 H 2 S Val( 1S) 0.62462 0.15521 17 H 2 S Ryd( 2S) 0.00151 0.57922 18 H 2 px Ryd( 2p) 0.00068 2.50311 19 H 2 py Ryd( 2p) 0.00025 2.43436 20 H 2 pz Ryd( 2p) 0.00047 2.84466 21 H 3 S Val( 1S) 0.62462 0.15516 22 H 3 S Ryd( 2S) 0.00151 0.57920 23 H 3 px Ryd( 2p) 0.00068 2.50195 24 H 3 py Ryd( 2p) 0.00025 2.43431 25 H 3 pz Ryd( 2p) 0.00047 2.84573 26 N 4 S Cor( 1S) 1.99974 -14.18356 27 N 4 S Val( 2S) 1.42069 -0.53342 28 N 4 S Ryd( 3S) 0.00237 1.23326 29 N 4 S Ryd( 4S) 0.00002 3.79933 30 N 4 px Val( 2p) 1.80368 -0.20647 31 N 4 px Ryd( 3p) 0.00761 0.77640 32 N 4 py Val( 2p) 1.12761 -0.14672 33 N 4 py Ryd( 3p) 0.00441 0.72780 34 N 4 pz Val( 2p) 1.37168 -0.16206 35 N 4 pz Ryd( 3p) 0.00124 0.85140 36 N 4 dxy Ryd( 3d) 0.00142 2.11486 37 N 4 dxz Ryd( 3d) 0.00143 2.51270 38 N 4 dyz Ryd( 3d) 0.00051 2.29739 39 N 4 dx2y2 Ryd( 3d) 0.00185 2.27763 40 N 4 dz2 Ryd( 3d) 0.00068 2.35859 41 H 5 S Val( 1S) 0.62462 0.15516 42 H 5 S Ryd( 2S) 0.00151 0.57920 43 H 5 px Ryd( 2p) 0.00068 2.50195 44 H 5 py Ryd( 2p) 0.00025 2.43431 45 H 5 pz Ryd( 2p) 0.00047 2.84573 46 H 6 S Val( 1S) 0.62462 0.15521 47 H 6 S Ryd( 2S) 0.00151 0.57922 48 H 6 px Ryd( 2p) 0.00068 2.50311 49 H 6 py Ryd( 2p) 0.00025 2.43436 50 H 6 pz Ryd( 2p) 0.00047 2.84466 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.74493 1.99974 5.72365 0.02154 7.74493 H 2 0.37247 0.00000 0.62462 0.00291 0.62753 H 3 0.37247 0.00000 0.62462 0.00291 0.62753 N 4 -0.74493 1.99974 5.72365 0.02154 7.74493 H 5 0.37247 0.00000 0.62462 0.00291 0.62753 H 6 0.37247 0.00000 0.62462 0.00291 0.62753 ======================================================================= * Total * 0.00000 3.99949 13.94578 0.05473 18.00000 Natural Population -------------------------------------------------------- Core 3.99949 ( 99.9871% of 4) Valence 13.94578 ( 99.6127% of 14) Natural Minimal Basis 17.94527 ( 99.6959% of 18) Natural Rydberg Basis 0.05473 ( 0.3041% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.42)2p( 4.30)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) N 4 [core]2S( 1.42)2p( 4.30)3p( 0.01)3d( 0.01) H 5 1S( 0.62) H 6 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 17.94855 0.05145 2 5 0 2 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99948 ( 99.987% of 4) Valence Lewis 13.94906 ( 99.636% of 14) ================== ============================ Total Lewis 17.94855 ( 99.714% of 18) ----------------------------------------------------- Valence non-Lewis 0.03105 ( 0.173% of 18) Rydberg non-Lewis 0.02040 ( 0.113% of 18) ================== ============================ Total non-Lewis 0.05145 ( 0.286% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99107) BD ( 1) N 1 - H 2 ( 68.87%) 0.8299* N 1 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) 0.0000 0.5153 0.0006 0.0005 0.3831 -0.0022 0.2957 0.0230 -0.7062 -0.0158 0.0088 -0.0228 -0.0005 0.0096 0.0065 ( 31.13%) 0.5580* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0032 -0.0116 -0.0122 0.0247 2. (1.99106) BD ( 1) N 1 - H 3 ( 68.86%) 0.8298* N 1 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) 0.0000 0.5153 0.0006 0.0005 0.3817 -0.0022 0.2958 0.0230 0.7069 0.0158 0.0088 0.0228 0.0005 0.0096 0.0066 ( 31.14%) 0.5580* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0032 -0.0115 -0.0122 -0.0247 3. (1.99774) BD ( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 26.02%)p 2.84( 73.86%)d 0.00( 0.12%) 0.0001 0.5091 -0.0315 0.0011 -0.0184 -0.0096 -0.8577 -0.0502 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0308 -0.0116 ( 50.00%) 0.7071* N 4 s( 26.02%)p 2.84( 73.86%)d 0.00( 0.12%) 0.0001 0.5091 -0.0315 0.0011 0.0184 0.0096 0.8577 0.0502 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0308 -0.0116 4. (1.99106) BD ( 1) N 4 - H 5 ( 68.86%) 0.8298* N 4 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) 0.0000 0.5153 0.0006 0.0005 -0.3817 0.0022 -0.2958 -0.0230 0.7069 0.0158 0.0088 -0.0228 -0.0005 0.0096 0.0066 ( 31.14%) 0.5580* H 5 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0032 0.0115 0.0122 -0.0247 5. (1.99107) BD ( 1) N 4 - H 6 ( 68.87%) 0.8299* N 4 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) 0.0000 0.5153 0.0006 0.0005 -0.3831 0.0022 -0.2957 -0.0230 -0.7062 -0.0158 0.0088 0.0228 0.0005 0.0096 0.0065 ( 31.13%) 0.5580* H 6 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0032 0.0116 0.0122 0.0247 6. (1.99974) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99974) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99353) LP ( 1) N 1 s( 20.92%)p 3.78( 79.01%)d 0.00( 0.07%) 0.0001 0.4572 0.0161 -0.0015 -0.8389 0.0501 0.2893 -0.0134 -0.0008 0.0001 0.0127 0.0000 0.0000 -0.0172 0.0146 9. (1.99353) LP ( 1) N 4 s( 20.92%)p 3.78( 79.01%)d 0.00( 0.07%) 0.0001 0.4572 0.0161 -0.0015 0.8389 -0.0501 -0.2893 0.0134 -0.0008 0.0001 0.0127 0.0000 0.0000 -0.0172 0.0146 10. (0.00421) RY*( 1) N 1 s( 20.87%)p 2.86( 59.60%)d 0.94( 19.53%) 0.0000 -0.0058 0.4552 0.0378 0.0390 0.7697 -0.0215 0.0395 0.0000 0.0008 -0.4240 -0.0001 0.0001 -0.1209 -0.0294 11. (0.00103) RY*( 2) N 1 s( 0.00%)p 1.00( 48.81%)d 1.05( 51.19%) 0.0000 0.0000 0.0009 0.0001 0.0000 -0.0003 0.0000 0.0003 0.0113 -0.6985 -0.0005 0.1180 0.7057 -0.0001 -0.0003 12. (0.00018) RY*( 3) N 1 s( 9.51%)p 9.00( 85.62%)d 0.51( 4.87%) 0.0000 0.0145 0.2523 0.1767 -0.0357 -0.3256 -0.0404 0.8645 -0.0001 0.0017 -0.1972 0.0000 0.0007 -0.0989 0.0004 13. (0.00005) RY*( 4) N 1 s( 5.70%)p 4.50( 25.60%)d12.06( 68.70%) 14. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00( 50.50%)d 0.98( 49.50%) 15. (0.00000) RY*( 6) N 1 s( 70.54%)p 0.36( 25.19%)d 0.06( 4.28%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 17. (0.00000) RY*( 8) N 1 s( 92.14%)p 0.02( 1.90%)d 0.06( 5.96%) 18. (0.00000) RY*( 9) N 1 s( 1.07%)p 1.79( 1.91%)d90.98( 97.03%) 19. (0.00000) RY*(10) N 1 s( 0.13%)p 3.54( 0.46%)d99.99( 99.41%) 20. (0.00153) RY*( 1) H 2 s( 98.75%)p 0.01( 1.25%) 0.0046 0.9937 0.1013 0.0449 0.0131 21. (0.00063) RY*( 2) H 2 s( 0.80%)p99.99( 99.20%) -0.0043 0.0892 -0.9571 0.2304 -0.1514 22. (0.00019) RY*( 3) H 2 s( 0.30%)p99.99( 99.70%) 0.0033 0.0543 -0.0994 -0.8111 -0.5738 23. (0.00001) RY*( 4) H 2 s( 0.24%)p99.99( 99.76%) 24. (0.00153) RY*( 1) H 3 s( 98.77%)p 0.01( 1.23%) 0.0046 0.9938 0.1007 0.0451 -0.0127 25. (0.00063) RY*( 2) H 3 s( 0.78%)p99.99( 99.22%) -0.0043 0.0885 -0.9574 0.2308 0.1495 26. (0.00019) RY*( 3) H 3 s( 0.30%)p99.99( 99.70%) 0.0033 0.0543 -0.1009 -0.8111 0.5736 27. (0.00001) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 28. (0.00421) RY*( 1) N 4 s( 20.87%)p 2.86( 59.60%)d 0.94( 19.53%) 0.0000 -0.0058 0.4552 0.0378 -0.0390 -0.7697 0.0215 -0.0395 0.0000 0.0008 -0.4240 0.0001 -0.0001 -0.1209 -0.0294 29. (0.00103) RY*( 2) N 4 s( 0.00%)p 1.00( 48.81%)d 1.05( 51.19%) 0.0000 0.0000 0.0009 0.0001 0.0000 0.0003 0.0000 -0.0003 0.0113 -0.6985 -0.0005 -0.1180 -0.7057 -0.0001 -0.0003 30. (0.00018) RY*( 3) N 4 s( 9.51%)p 9.00( 85.62%)d 0.51( 4.87%) 0.0000 0.0145 0.2523 0.1767 0.0357 0.3256 0.0404 -0.8645 -0.0001 0.0017 -0.1972 0.0000 -0.0007 -0.0989 0.0004 31. (0.00005) RY*( 4) N 4 s( 5.70%)p 4.50( 25.60%)d12.06( 68.70%) 32. (0.00000) RY*( 5) N 4 s( 0.00%)p 1.00( 50.50%)d 0.98( 49.50%) 33. (0.00000) RY*( 6) N 4 s( 70.54%)p 0.36( 25.19%)d 0.06( 4.28%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 35. (0.00000) RY*( 8) N 4 s( 92.14%)p 0.02( 1.90%)d 0.06( 5.96%) 36. (0.00000) RY*( 9) N 4 s( 1.07%)p 1.79( 1.91%)d90.98( 97.03%) 37. (0.00000) RY*(10) N 4 s( 0.13%)p 3.54( 0.46%)d99.99( 99.41%) 38. (0.00153) RY*( 1) H 5 s( 98.77%)p 0.01( 1.23%) 0.0046 0.9938 -0.1007 -0.0451 -0.0127 39. (0.00063) RY*( 2) H 5 s( 0.78%)p99.99( 99.22%) -0.0043 0.0885 0.9574 -0.2308 0.1495 40. (0.00019) RY*( 3) H 5 s( 0.30%)p99.99( 99.70%) 0.0033 0.0543 0.1009 0.8111 0.5736 41. (0.00001) RY*( 4) H 5 s( 0.24%)p99.99( 99.76%) 42. (0.00153) RY*( 1) H 6 s( 98.75%)p 0.01( 1.25%) 0.0046 0.9937 -0.1013 -0.0449 0.0131 43. (0.00063) RY*( 2) H 6 s( 0.80%)p99.99( 99.20%) -0.0043 0.0892 0.9571 -0.2304 -0.1514 44. (0.00019) RY*( 3) H 6 s( 0.30%)p99.99( 99.70%) 0.0033 0.0543 0.0994 0.8111 -0.5738 45. (0.00001) RY*( 4) H 6 s( 0.24%)p99.99( 99.76%) 46. (0.00765) BD*( 1) N 1 - H 2 ( 31.13%) 0.5580* N 1 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) 0.0000 -0.5153 -0.0006 -0.0005 -0.3831 0.0022 -0.2957 -0.0230 0.7062 0.0158 -0.0088 0.0228 0.0005 -0.0096 -0.0065 ( 68.87%) -0.8299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0032 0.0116 0.0122 -0.0247 47. (0.00762) BD*( 1) N 1 - H 3 ( 31.14%) 0.5580* N 1 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) 0.0000 -0.5153 -0.0006 -0.0005 -0.3817 0.0022 -0.2958 -0.0230 -0.7069 -0.0158 -0.0088 -0.0228 -0.0005 -0.0096 -0.0066 ( 68.86%) -0.8298* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0032 0.0115 0.0122 0.0247 48. (0.00051) BD*( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 26.02%)p 2.84( 73.86%)d 0.00( 0.12%) 0.0001 0.5091 -0.0315 0.0011 -0.0184 -0.0096 -0.8577 -0.0502 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0308 -0.0116 ( 50.00%) -0.7071* N 4 s( 26.02%)p 2.84( 73.86%)d 0.00( 0.12%) 0.0001 0.5091 -0.0315 0.0011 0.0184 0.0096 0.8577 0.0502 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0308 -0.0116 49. (0.00762) BD*( 1) N 4 - H 5 ( 31.14%) 0.5580* N 4 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) 0.0000 -0.5153 -0.0006 -0.0005 0.3817 -0.0022 0.2958 0.0230 -0.7069 -0.0158 -0.0088 0.0228 0.0005 -0.0096 -0.0066 ( 68.86%) -0.8298* H 5 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0032 -0.0115 -0.0122 0.0247 50. (0.00765) BD*( 1) N 4 - H 6 ( 31.13%) 0.5580* N 4 s( 26.56%)p 2.76( 73.37%)d 0.00( 0.07%) 0.0000 -0.5153 -0.0006 -0.0005 0.3831 -0.0022 0.2957 0.0230 0.7062 0.0158 -0.0088 -0.0228 -0.0005 -0.0096 -0.0065 ( 68.87%) -0.8299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0032 -0.0116 -0.0122 -0.0247 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 2 144.7 35.2 145.5 39.9 2.8 -- -- -- 2. BD ( 1) N 1 - H 3 35.2 35.3 34.4 40.0 2.8 -- -- -- 3. BD ( 1) N 1 - N 4 90.0 270.0 90.0 268.2 1.8 90.0 88.2 1.8 4. BD ( 1) N 4 - H 5 35.2 215.3 34.4 220.0 2.8 -- -- -- 5. BD ( 1) N 4 - H 6 144.7 215.2 145.5 219.9 2.8 -- -- -- 8. LP ( 1) N 1 -- -- 90.1 160.7 -- -- -- -- 9. LP ( 1) N 4 -- -- 90.1 340.7 -- -- -- -- 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 1. BD ( 1) N 1 - H 2 / 29. RY*( 2) N 4 0.53 2.27 0.031 1. BD ( 1) N 1 - H 2 / 49. BD*( 1) N 4 - H 5 3.08 1.14 0.053 2. BD ( 1) N 1 - H 3 / 29. RY*( 2) N 4 0.53 2.27 0.031 2. BD ( 1) N 1 - H 3 / 50. BD*( 1) N 4 - H 6 3.08 1.14 0.053 4. BD ( 1) N 4 - H 5 / 11. RY*( 2) N 1 0.53 2.27 0.031 4. BD ( 1) N 4 - H 5 / 46. BD*( 1) N 1 - H 2 3.08 1.14 0.053 5. BD ( 1) N 4 - H 6 / 11. RY*( 2) N 1 0.53 2.27 0.031 5. BD ( 1) N 4 - H 6 / 47. BD*( 1) N 1 - H 3 3.08 1.14 0.053 6. CR ( 1) N 1 / 30. RY*( 3) N 4 0.71 15.10 0.092 7. CR ( 1) N 4 / 12. RY*( 3) N 1 0.71 15.10 0.092 8. LP ( 1) N 1 / 21. RY*( 2) H 2 1.01 2.66 0.046 8. LP ( 1) N 1 / 25. RY*( 2) H 3 1.01 2.66 0.046 8. LP ( 1) N 1 / 28. RY*( 1) N 4 2.31 1.34 0.050 9. LP ( 1) N 4 / 10. RY*( 1) N 1 2.31 1.34 0.050 9. LP ( 1) N 4 / 39. RY*( 2) H 5 1.01 2.66 0.046 9. LP ( 1) N 4 / 43. RY*( 2) H 6 1.01 2.66 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - H 2 1.99107 -0.61707 49(v),29(v) 2. BD ( 1) N 1 - H 3 1.99106 -0.61710 50(v),29(v) 3. BD ( 1) N 1 - N 4 1.99774 -0.77238 4. BD ( 1) N 4 - H 5 1.99106 -0.61710 46(v),11(v) 5. BD ( 1) N 4 - H 6 1.99107 -0.61707 47(v),11(v) 6. CR ( 1) N 1 1.99974 -14.18343 30(v) 7. CR ( 1) N 4 1.99974 -14.18343 12(v) 8. LP ( 1) N 1 1.99353 -0.29689 28(v),25(v),21(v) 9. LP ( 1) N 4 1.99353 -0.29689 10(v),39(v),43(v) 10. RY*( 1) N 1 0.00421 1.04522 11. RY*( 2) N 1 0.00103 1.65174 12. RY*( 3) N 1 0.00018 0.92077 13. RY*( 4) N 1 0.00005 1.90394 14. RY*( 5) N 1 0.00000 1.56996 15. RY*( 6) N 1 0.00000 1.19080 16. RY*( 7) N 1 0.00000 2.43311 17. RY*( 8) N 1 0.00000 3.69400 18. RY*( 9) N 1 0.00000 2.21276 19. RY*( 10) N 1 0.00000 2.30366 20. RY*( 1) H 2 0.00153 0.61498 21. RY*( 2) H 2 0.00063 2.35975 22. RY*( 3) H 2 0.00019 2.38059 23. RY*( 4) H 2 0.00001 2.99460 24. RY*( 1) H 3 0.00153 0.61472 25. RY*( 2) H 3 0.00063 2.35994 26. RY*( 3) H 3 0.00019 2.38051 27. RY*( 4) H 3 0.00001 2.99459 28. RY*( 1) N 4 0.00421 1.04522 29. RY*( 2) N 4 0.00103 1.65174 30. RY*( 3) N 4 0.00018 0.92077 31. RY*( 4) N 4 0.00005 1.90394 32. RY*( 5) N 4 0.00000 1.56996 33. RY*( 6) N 4 0.00000 1.19080 34. RY*( 7) N 4 0.00000 2.43311 35. RY*( 8) N 4 0.00000 3.69400 36. RY*( 9) N 4 0.00000 2.21276 37. RY*( 10) N 4 0.00000 2.30366 38. RY*( 1) H 5 0.00153 0.61472 39. RY*( 2) H 5 0.00063 2.35994 40. RY*( 3) H 5 0.00019 2.38051 41. RY*( 4) H 5 0.00001 2.99459 42. RY*( 1) H 6 0.00153 0.61498 43. RY*( 2) H 6 0.00063 2.35975 44. RY*( 3) H 6 0.00019 2.38059 45. RY*( 4) H 6 0.00001 2.99460 46. BD*( 1) N 1 - H 2 0.00765 0.52065 47. BD*( 1) N 1 - H 3 0.00762 0.52061 48. BD*( 1) N 1 - N 4 0.00051 0.36765 49. BD*( 1) N 4 - H 5 0.00762 0.52061 50. BD*( 1) N 4 - H 6 0.00765 0.52065 ------------------------------- Total Lewis 17.94855 ( 99.7141%) Valence non-Lewis 0.03105 ( 0.1725%) Rydberg non-Lewis 0.02040 ( 0.1134%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 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 -0.048336641 -0.011315752 -0.019634040 2 1 0.012325215 -0.009323064 -0.001824304 3 1 0.012300215 0.003076938 -0.008980879 4 7 0.048336604 0.011280969 0.019654137 5 1 -0.012286959 0.009336999 0.001808345 6 1 -0.012338434 -0.003056090 0.008976741 ------------------------------------------------------------------- Cartesian Forces: Max 0.048336641 RMS 0.019245635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041036015 RMS 0.013760282 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.45621 R4 0.00000 0.00000 0.00000 0.47688 R5 0.00000 0.00000 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.01295 D2 0.00000 0.00000 0.01295 D3 0.00000 0.00000 0.00000 0.01295 D4 0.00000 0.00000 0.00000 0.00000 0.01295 ITU= 0 Eigenvalues --- 0.01295 0.05819 0.05819 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.45621 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.14414583D-02 EMin= 1.29480601D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04195942 RMS(Int)= 0.00588517 Iteration 2 RMS(Cart)= 0.00390333 RMS(Int)= 0.00436529 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00436528 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00436528 ClnCor: largest displacement from symmetrization is 3.42D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01290 0.00000 0.02641 0.02641 1.91614 R2 1.88973 0.01288 0.00000 0.02638 0.02638 1.91611 R3 2.64562 0.04104 0.00000 0.08775 0.08775 2.73337 R4 1.88973 0.01288 0.00000 0.02638 0.02638 1.91611 R5 1.88973 0.01290 0.00000 0.02641 0.02641 1.91614 A1 1.91063 -0.00323 0.00000 -0.07503 -0.08335 1.82729 A2 1.91063 -0.00667 0.00000 -0.06702 -0.07000 1.84063 A3 1.91063 -0.00665 0.00000 -0.06689 -0.06987 1.84077 A4 1.91063 -0.00665 0.00000 -0.06689 -0.06987 1.84077 A5 1.91063 -0.00667 0.00000 -0.06702 -0.07000 1.84063 A6 1.91063 -0.00323 0.00000 -0.07503 -0.08335 1.82729 D1 3.13965 -0.00001 0.00000 -0.00033 -0.00033 3.13933 D2 -1.04914 -0.01212 0.00000 -0.17422 -0.16674 -1.21588 D3 1.04526 0.01210 0.00000 0.17357 0.16608 1.21134 D4 3.13965 -0.00001 0.00000 -0.00033 -0.00033 3.13933 Item Value Threshold Converged? Maximum Force 0.041036 0.000450 NO RMS Force 0.013760 0.000300 NO Maximum Displacement 0.103060 0.001800 NO RMS Displacement 0.042899 0.001200 NO Predicted change in Energy=-5.937220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.104073 0.447125 -0.002996 2 1 0 -2.700331 -0.482988 -0.008582 3 1 0 -2.700593 0.907544 -0.811288 4 7 0 -2.528324 1.110490 1.146194 5 1 0 -2.930319 2.041349 1.150633 6 1 0 -2.933549 0.651441 1.954412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.013977 0.000000 3 H 1.013961 1.605589 0.000000 4 N 1.446435 1.975416 1.975499 0.000000 5 H 1.975499 2.787284 2.277591 1.013961 0.000000 6 H 1.975416 2.279181 2.787284 1.013977 1.605589 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.723218 -0.000136 2 1 0 0.558202 0.993517 -0.802319 3 1 0 0.556354 0.993643 0.803269 4 7 0 0.000000 -0.723218 -0.000136 5 1 0 -0.556354 -0.993643 0.803269 6 1 0 -0.558202 -0.993517 -0.802319 --------------------------------------------------------------------- Rotational constants (GHZ): 141.6465578 25.4213478 23.4968360 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5433624727 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.49D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.000000 0.000000 0.017546 Ang= 2.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1714690. 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) = -111.864382126 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0083 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 -0.019619727 -0.005173091 -0.008952007 2 1 0.004697780 -0.003260235 -0.001153713 3 1 0.004698707 0.000638434 -0.003404263 4 7 0.019619693 0.005140487 0.008970845 5 1 -0.004694528 0.003275657 0.001142776 6 1 -0.004701925 -0.000621252 0.003396362 ------------------------------------------------------------------- Cartesian Forces: Max 0.019619727 RMS 0.007887661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018377887 RMS 0.005725287 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.00D-03 DEPred=-5.94D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4550D-01 Trust test= 1.35D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47156 R2 -0.00533 0.47155 R3 -0.02019 -0.02021 0.38275 R4 -0.00533 -0.00533 -0.02021 0.47155 R5 -0.00532 -0.00533 -0.02019 -0.00533 0.47156 A1 0.01397 0.01395 0.04489 0.01395 0.01397 A2 0.00781 0.00781 0.02665 0.00781 0.00781 A3 0.00782 0.00782 0.02666 0.00782 0.00782 A4 0.00782 0.00782 0.02666 0.00782 0.00782 A5 0.00781 0.00781 0.02665 0.00781 0.00781 A6 0.01397 0.01395 0.04489 0.01395 0.01397 D1 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 -0.00686 -0.00684 -0.01847 -0.00684 -0.00686 D3 0.00685 0.00683 0.01845 0.00683 0.00685 D4 0.00000 0.00000 -0.00001 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.14392 A2 -0.01289 0.15135 A3 -0.01287 -0.00865 0.15135 A4 -0.01287 -0.00865 -0.00865 0.15135 A5 -0.01289 -0.00865 -0.00865 -0.00865 0.15135 A6 -0.01608 -0.01289 -0.01287 -0.01287 -0.01289 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00119 0.00298 0.00295 0.00295 0.00298 D3 0.00118 -0.00298 -0.00295 -0.00295 -0.00298 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14392 D1 0.00000 0.01295 D2 -0.00119 0.00001 0.02201 D3 0.00118 -0.00001 -0.00904 0.02198 D4 0.00000 0.00000 0.00001 -0.00001 0.01295 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.05419 0.07055 0.15432 0.16000 Eigenvalues --- 0.16000 0.16000 0.37043 0.47357 0.47688 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.06924889D-04 EMin= 1.29480754D-02 Quartic linear search produced a step of 0.54781. Iteration 1 RMS(Cart)= 0.02309496 RMS(Int)= 0.00321574 Iteration 2 RMS(Cart)= 0.00088525 RMS(Int)= 0.00308247 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00308247 ClnCor: largest displacement from symmetrization is 2.94D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91614 0.00487 0.01447 0.00088 0.01535 1.93149 R2 1.91611 0.00487 0.01445 0.00092 0.01537 1.93148 R3 2.73337 0.01838 0.04807 0.01273 0.06080 2.79417 R4 1.91611 0.00487 0.01445 0.00092 0.01537 1.93148 R5 1.91614 0.00487 0.01447 0.00088 0.01535 1.93149 A1 1.82729 -0.00198 -0.04566 0.00324 -0.04833 1.77896 A2 1.84063 -0.00221 -0.03835 0.00661 -0.03349 1.80714 A3 1.84077 -0.00222 -0.03827 0.00648 -0.03355 1.80722 A4 1.84077 -0.00222 -0.03827 0.00648 -0.03355 1.80722 A5 1.84063 -0.00221 -0.03835 0.00661 -0.03349 1.80714 A6 1.82729 -0.00198 -0.04566 0.00324 -0.04833 1.77896 D1 3.13933 0.00000 -0.00018 0.00033 0.00015 3.13947 D2 -1.21588 -0.00397 -0.09134 0.00914 -0.07671 -1.29258 D3 1.21134 0.00397 0.09098 -0.00849 0.07700 1.28834 D4 3.13933 0.00000 -0.00018 0.00033 0.00015 3.13947 Item Value Threshold Converged? Maximum Force 0.018378 0.000450 NO RMS Force 0.005725 0.000300 NO Maximum Displacement 0.051221 0.001800 NO RMS Displacement 0.023272 0.001200 NO Predicted change in Energy=-1.419944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.131178 0.444441 -0.007674 2 1 0 -2.692477 -0.478654 -0.018842 3 1 0 -2.692576 0.896503 -0.812624 4 7 0 -2.501219 1.113159 1.150881 5 1 0 -2.938352 2.037005 1.160857 6 1 0 -2.941387 0.662507 1.955774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022099 0.000000 3 H 1.022094 1.587812 0.000000 4 N 1.478609 1.984616 1.984669 0.000000 5 H 1.984669 2.789388 2.292548 1.022094 0.000000 6 H 1.984616 2.294191 2.789388 1.022099 1.587812 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.739304 -0.000139 2 1 0 0.598428 0.978627 -0.793420 3 1 0 0.596730 0.978702 0.794391 4 7 0 0.000000 -0.739304 -0.000139 5 1 0 -0.596730 -0.978702 0.794391 6 1 0 -0.598428 -0.978627 -0.793420 --------------------------------------------------------------------- Rotational constants (GHZ): 137.6195062 24.5233805 22.9535103 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0064420333 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.73D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 0.007610 Ang= 0.87 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=1714690. 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) = -111.865760710 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0089 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 -0.001973095 -0.002247410 -0.003896296 2 1 -0.000057837 -0.000283327 0.000314909 3 1 -0.000055157 0.000412062 -0.000089385 4 7 0.001973098 0.002249941 0.003894833 5 1 0.000055899 0.000283151 -0.000312295 6 1 0.000057091 -0.000414418 0.000088234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003896296 RMS 0.001649535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004723325 RMS 0.001240170 Search for a local minimum. Step number 3 out of a maximum of 25 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= -1.38D-03 DEPred=-1.42D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.8019D-01 Trust test= 9.71D-01 RLast= 1.60D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47214 R2 -0.00475 0.47212 R3 -0.02654 -0.02657 0.33699 R4 -0.00475 -0.00476 -0.02657 0.47212 R5 -0.00474 -0.00475 -0.02654 -0.00475 0.47214 A1 0.01051 0.01049 0.03672 0.01049 0.01051 A2 0.00628 0.00628 0.02532 0.00628 0.00628 A3 0.00629 0.00629 0.02533 0.00629 0.00629 A4 0.00629 0.00629 0.02533 0.00629 0.00629 A5 0.00628 0.00628 0.02532 0.00628 0.00628 A6 0.01051 0.01049 0.03672 0.01049 0.01051 D1 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 D2 -0.00706 -0.00704 -0.01136 -0.00704 -0.00706 D3 0.00704 0.00702 0.01131 0.00702 0.00704 D4 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 A1 A2 A3 A4 A5 A1 0.14616 A2 -0.01099 0.15255 A3 -0.01097 -0.00745 0.15256 A4 -0.01097 -0.00745 -0.00744 0.15256 A5 -0.01099 -0.00745 -0.00745 -0.00745 0.15255 A6 -0.01384 -0.01099 -0.01097 -0.01097 -0.01099 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00197 0.00428 0.00425 0.00425 0.00428 D3 -0.00197 -0.00427 -0.00424 -0.00424 -0.00427 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14616 D1 0.00000 0.01295 D2 0.00197 0.00001 0.02187 D3 -0.00197 -0.00001 -0.00890 0.02182 D4 0.00000 0.00000 0.00001 -0.00001 0.01295 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.06656 0.07512 0.14969 0.16000 Eigenvalues --- 0.16000 0.16000 0.32577 0.47688 0.47688 Eigenvalues --- 0.47688 0.47793 RFO step: Lambda=-4.72117667D-05 EMin= 1.29480584D-02 Quartic linear search produced a step of 0.11055. Iteration 1 RMS(Cart)= 0.00327956 RMS(Int)= 0.00009057 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00009042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009042 ClnCor: largest displacement from symmetrization is 6.92D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93149 0.00023 0.00170 -0.00025 0.00145 1.93293 R2 1.93148 0.00023 0.00170 -0.00025 0.00145 1.93293 R3 2.79417 0.00472 0.00672 0.00829 0.01501 2.80918 R4 1.93148 0.00023 0.00170 -0.00025 0.00145 1.93293 R5 1.93149 0.00023 0.00170 -0.00025 0.00145 1.93293 A1 1.77896 0.00036 -0.00534 0.00688 0.00136 1.78032 A2 1.80714 -0.00018 -0.00370 0.00070 -0.00305 1.80409 A3 1.80722 -0.00018 -0.00371 0.00072 -0.00304 1.80417 A4 1.80722 -0.00018 -0.00371 0.00072 -0.00304 1.80417 A5 1.80714 -0.00018 -0.00370 0.00070 -0.00305 1.80409 A6 1.77896 0.00036 -0.00534 0.00688 0.00136 1.78032 D1 3.13947 0.00000 0.00002 0.00015 0.00017 3.13964 D2 -1.29258 0.00028 -0.00848 0.00802 -0.00030 -1.29289 D3 1.28834 -0.00027 0.00851 -0.00771 0.00064 1.28898 D4 3.13947 0.00000 0.00002 0.00015 0.00017 3.13964 Item Value Threshold Converged? Maximum Force 0.004723 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.005789 0.001800 NO RMS Displacement 0.003276 0.001200 NO Predicted change in Energy=-3.774679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.133031 0.442711 -0.010738 2 1 0 -2.692316 -0.480297 -0.019586 3 1 0 -2.692297 0.896618 -0.814458 4 7 0 -2.499366 1.114946 1.153912 5 1 0 -2.938629 2.038652 1.161673 6 1 0 -2.941550 0.662331 1.957569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022864 0.000000 3 H 1.022861 1.589879 0.000000 4 N 1.486553 1.989756 1.989816 0.000000 5 H 1.989816 2.793054 2.295651 1.022861 0.000000 6 H 1.989756 2.297142 2.793054 1.022864 1.589879 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.743277 -0.000128 2 1 0 0.599433 0.979742 -0.794492 3 1 0 0.597868 0.979825 0.795386 4 7 0 0.000000 -0.743277 -0.000128 5 1 0 -0.597868 -0.979825 0.795386 6 1 0 -0.599433 -0.979742 -0.794492 --------------------------------------------------------------------- Rotational constants (GHZ): 137.1405281 24.3122828 22.7680463 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8805963409 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.83D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000059 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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) = -111.865805392 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 -0.000146309 -0.000737751 -0.001281981 2 1 -0.000206341 0.000338617 0.000261745 3 1 -0.000203514 0.000055323 0.000424152 4 7 0.000146314 0.000741944 0.001279558 5 1 0.000203210 -0.000340159 -0.000259579 6 1 0.000206641 -0.000057974 -0.000423895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281981 RMS 0.000543578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859705 RMS 0.000349873 Search for a local minimum. Step number 4 out of a maximum of 25 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= -4.47D-05 DEPred=-3.77D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9768D-02 Trust test= 1.18D+00 RLast= 1.66D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47928 R2 0.00239 0.47927 R3 -0.00093 -0.00098 0.28725 R4 0.00239 0.00238 -0.00098 0.47927 R5 0.00239 0.00239 -0.00093 0.00239 0.47928 A1 0.00699 0.00696 -0.01445 0.00696 0.00699 A2 0.00720 0.00720 0.03184 0.00720 0.00720 A3 0.00723 0.00723 0.03191 0.00723 0.00723 A4 0.00723 0.00723 0.03191 0.00723 0.00723 A5 0.00720 0.00720 0.03184 0.00720 0.00720 A6 0.00699 0.00696 -0.01445 0.00696 0.00699 D1 -0.00002 -0.00002 -0.00013 -0.00002 -0.00002 D2 -0.00448 -0.00445 0.01601 -0.00445 -0.00448 D3 0.00444 0.00441 -0.01627 0.00441 0.00444 D4 -0.00002 -0.00002 -0.00013 -0.00002 -0.00002 A1 A2 A3 A4 A5 A1 0.13765 A2 -0.01055 0.15220 A3 -0.01054 -0.00779 0.15222 A4 -0.01054 -0.00779 -0.00778 0.15222 A5 -0.01055 -0.00780 -0.00779 -0.00779 0.15220 A6 -0.02235 -0.01055 -0.01054 -0.01054 -0.01055 D1 -0.00002 0.00000 0.00000 0.00000 0.00000 D2 0.00553 0.00393 0.00391 0.00391 0.00393 D3 -0.00556 -0.00392 -0.00390 -0.00390 -0.00392 D4 -0.00002 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.13765 D1 -0.00002 0.01295 D2 0.00553 0.00002 0.02043 D3 -0.00556 -0.00002 -0.00744 0.02035 D4 -0.00002 0.00000 0.00002 -0.00002 0.01295 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.06625 0.07538 0.12380 0.16000 Eigenvalues --- 0.16000 0.16000 0.31506 0.47688 0.47688 Eigenvalues --- 0.47688 0.48774 RFO step: Lambda=-5.66124411D-06 EMin= 1.29476064D-02 Quartic linear search produced a step of 0.24822. Iteration 1 RMS(Cart)= 0.00170782 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 ClnCor: largest displacement from symmetrization is 1.11D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93293 -0.00040 0.00036 -0.00105 -0.00069 1.93224 R2 1.93293 -0.00040 0.00036 -0.00105 -0.00069 1.93224 R3 2.80918 0.00086 0.00373 0.00072 0.00444 2.81362 R4 1.93293 -0.00040 0.00036 -0.00105 -0.00069 1.93224 R5 1.93293 -0.00040 0.00036 -0.00105 -0.00069 1.93224 A1 1.78032 0.00026 0.00034 0.00182 0.00215 1.78247 A2 1.80409 -0.00028 -0.00076 -0.00200 -0.00276 1.80132 A3 1.80417 -0.00028 -0.00076 -0.00201 -0.00277 1.80140 A4 1.80417 -0.00028 -0.00076 -0.00201 -0.00277 1.80140 A5 1.80409 -0.00028 -0.00076 -0.00200 -0.00276 1.80132 A6 1.78032 0.00026 0.00034 0.00182 0.00215 1.78247 D1 3.13964 0.00000 0.00004 0.00015 0.00019 3.13983 D2 -1.29289 0.00011 -0.00007 0.00084 0.00077 -1.29212 D3 1.28898 -0.00010 0.00016 -0.00054 -0.00038 1.28860 D4 3.13964 0.00000 0.00004 0.00015 0.00019 3.13983 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.002827 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-4.541735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.133931 0.442306 -0.011515 2 1 0 -2.692401 -0.479926 -0.018091 3 1 0 -2.692240 0.897666 -0.813422 4 7 0 -2.498466 1.115416 1.154652 5 1 0 -2.938685 2.038278 1.160248 6 1 0 -2.941466 0.661221 1.956500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022499 0.000000 3 H 1.022496 1.590695 0.000000 4 N 1.488905 1.989485 1.989542 0.000000 5 H 1.989542 2.791144 2.292837 1.022496 0.000000 6 H 1.989485 2.294179 2.791144 1.022499 1.590695 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.744453 -0.000115 2 1 0 0.599306 0.978083 -0.794944 3 1 0 0.597894 0.978161 0.795750 4 7 0 0.000000 -0.744453 -0.000115 5 1 0 -0.597894 -0.978161 0.795750 6 1 0 -0.599306 -0.978083 -0.794944 --------------------------------------------------------------------- Rotational constants (GHZ): 136.9902957 24.2706794 22.7303391 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8597333831 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.85D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000145 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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) = -111.865809562 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 0.000282370 -0.000099407 -0.000175305 2 1 -0.000109697 0.000073024 -0.000073294 3 1 -0.000106940 -0.000101798 0.000026869 4 7 -0.000282366 0.000102679 0.000173415 5 1 0.000106752 -0.000074291 0.000074872 6 1 0.000109881 0.000099793 -0.000026557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282370 RMS 0.000135649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203709 RMS 0.000124142 Search for a local minimum. Step number 5 out of a maximum of 25 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= -4.17D-06 DEPred=-4.54D-06 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 7.90D-03 DXNew= 8.4853D-01 2.3685D-02 Trust test= 9.18D-01 RLast= 7.90D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46961 R2 -0.00726 0.46963 R3 0.01275 0.01268 0.23035 R4 -0.00726 -0.00726 0.01268 0.46963 R5 -0.00727 -0.00726 0.01275 -0.00726 0.46961 A1 0.01648 0.01644 -0.01586 0.01644 0.01648 A2 0.00887 0.00887 0.02519 0.00887 0.00887 A3 0.00887 0.00887 0.02538 0.00887 0.00887 A4 0.00887 0.00887 0.02538 0.00887 0.00887 A5 0.00887 0.00887 0.02519 0.00887 0.00887 A6 0.01648 0.01644 -0.01586 0.01644 0.01648 D1 0.00004 0.00004 -0.00033 0.00004 0.00004 D2 -0.00375 -0.00371 0.01326 -0.00371 -0.00375 D3 0.00383 0.00379 -0.01391 0.00379 0.00383 D4 0.00004 0.00004 -0.00033 0.00004 0.00004 A1 A2 A3 A4 A5 A1 0.12979 A2 -0.01861 0.16260 A3 -0.01856 0.00258 0.16255 A4 -0.01856 0.00258 0.00255 0.16255 A5 -0.01861 0.00260 0.00258 0.00258 0.16260 A6 -0.03021 -0.01861 -0.01856 -0.01856 -0.01861 D1 -0.00008 0.00005 0.00005 0.00005 0.00005 D2 0.00365 0.00583 0.00583 0.00583 0.00583 D3 -0.00380 -0.00574 -0.00573 -0.00573 -0.00574 D4 -0.00008 0.00005 0.00005 0.00005 0.00005 A6 D1 D2 D3 D4 A6 0.12979 D1 -0.00008 0.01295 D2 0.00365 0.00001 0.02537 D3 -0.00380 -0.00001 -0.01240 0.02533 D4 -0.00008 0.00000 0.00001 -0.00001 0.01295 ITU= 1 1 1 1 0 Eigenvalues --- 0.01294 0.06257 0.07561 0.15642 0.16000 Eigenvalues --- 0.16000 0.16001 0.26689 0.45501 0.47688 Eigenvalues --- 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.81570251D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91207 0.08793 Iteration 1 RMS(Cart)= 0.00074912 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 1.38D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93224 -0.00011 0.00006 -0.00042 -0.00035 1.93189 R2 1.93224 -0.00011 0.00006 -0.00041 -0.00035 1.93188 R3 2.81362 0.00020 -0.00039 0.00083 0.00044 2.81406 R4 1.93224 -0.00011 0.00006 -0.00041 -0.00035 1.93188 R5 1.93224 -0.00011 0.00006 -0.00042 -0.00035 1.93189 A1 1.78247 -0.00005 -0.00019 0.00054 0.00035 1.78282 A2 1.80132 0.00018 0.00024 0.00079 0.00104 1.80236 A3 1.80140 0.00018 0.00024 0.00079 0.00103 1.80243 A4 1.80140 0.00018 0.00024 0.00079 0.00103 1.80243 A5 1.80132 0.00018 0.00024 0.00079 0.00104 1.80236 A6 1.78247 -0.00005 -0.00019 0.00054 0.00035 1.78282 D1 3.13983 0.00000 -0.00002 0.00014 0.00012 3.13995 D2 -1.29212 0.00006 -0.00007 0.00121 0.00114 -1.29098 D3 1.28860 -0.00006 0.00003 -0.00093 -0.00090 1.28770 D4 3.13983 0.00000 -0.00002 0.00014 0.00012 3.13995 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-5.377623D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0225 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0225 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4889 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0225 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0225 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 102.1279 -DE/DX = 0.0 ! ! A2 A(2,1,4) 103.2082 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 103.2127 -DE/DX = 0.0002 ! ! A4 A(1,4,5) 103.2127 -DE/DX = 0.0002 ! ! A5 A(1,4,6) 103.2082 -DE/DX = 0.0002 ! ! A6 A(5,4,6) 102.1279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8992 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -74.033 -DE/DX = 0.0001 ! ! D3 D(3,1,4,5) 73.8314 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 179.8992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.133931 0.442306 -0.011515 2 1 0 -2.692401 -0.479926 -0.018091 3 1 0 -2.692240 0.897666 -0.813422 4 7 0 -2.498466 1.115416 1.154652 5 1 0 -2.938685 2.038278 1.160248 6 1 0 -2.941466 0.661221 1.956500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022499 0.000000 3 H 1.022496 1.590695 0.000000 4 N 1.488905 1.989485 1.989542 0.000000 5 H 1.989542 2.791144 2.292837 1.022496 0.000000 6 H 1.989485 2.294179 2.791144 1.022499 1.590695 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.744453 -0.000115 2 1 0 0.599306 0.978083 -0.794944 3 1 0 0.597894 0.978161 0.795750 4 7 0 0.000000 -0.744453 -0.000115 5 1 0 -0.597894 -0.978161 0.795750 6 1 0 -0.599306 -0.978083 -0.794944 --------------------------------------------------------------------- Rotational constants (GHZ): 136.9902957 24.2706794 22.7303391 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33704 -14.33694 -0.93397 -0.75009 -0.50869 Alpha occ. eigenvalues -- -0.43146 -0.40052 -0.34714 -0.20102 Alpha virt. eigenvalues -- 0.07702 0.10370 0.14917 0.16953 0.18980 Alpha virt. eigenvalues -- 0.64546 0.66888 0.68420 0.72422 0.76240 Alpha virt. eigenvalues -- 0.77212 0.86182 0.89511 0.91339 0.91489 Alpha virt. eigenvalues -- 1.14840 1.28986 1.36753 1.39066 1.60023 Alpha virt. eigenvalues -- 1.78295 1.98632 2.02488 2.07019 2.22440 Alpha virt. eigenvalues -- 2.24743 2.27551 2.30150 2.45045 2.47077 Alpha virt. eigenvalues -- 2.63998 2.76571 2.82656 2.94524 2.94567 Alpha virt. eigenvalues -- 3.21378 3.32821 3.33375 3.58494 3.79581 Alpha virt. eigenvalues -- 4.02440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.33704 -14.33694 -0.93397 -0.75009 -0.50869 1 1 N 1S 0.70199 0.70203 -0.14524 -0.13444 0.00003 2 2S 0.02446 0.02437 0.30244 0.28690 -0.00006 3 2PX 0.00105 0.00099 0.05645 0.12273 -0.00011 4 2PY -0.00064 -0.00032 -0.09042 0.08572 0.00018 5 2PZ 0.00000 0.00000 0.00007 0.00009 0.34100 6 3S 0.00251 0.00213 0.26668 0.33300 -0.00009 7 3PX -0.00026 -0.00022 0.02408 0.04956 -0.00005 8 3PY 0.00029 0.00040 -0.02814 0.01551 0.00007 9 3PZ 0.00000 0.00000 0.00003 0.00004 0.16546 10 4XX -0.00560 -0.00558 -0.01080 -0.00088 -0.00002 11 4YY -0.00573 -0.00579 0.01118 -0.02045 -0.00002 12 4ZZ -0.00550 -0.00554 -0.00798 -0.00145 0.00004 13 4XY 0.00006 0.00006 0.00050 0.00257 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02182 15 4YZ 0.00000 0.00000 0.00000 0.00001 -0.01176 16 2 H 1S 0.00004 0.00013 0.09184 0.13467 -0.15628 17 2S -0.00035 -0.00021 0.00451 0.02894 -0.09630 18 3PX 0.00012 0.00009 -0.00630 -0.00664 0.00689 19 3PY 0.00009 0.00001 -0.00382 -0.00147 0.00336 20 3PZ -0.00018 -0.00014 0.01028 0.01281 -0.00094 21 3 H 1S 0.00004 0.00013 0.09186 0.13467 0.15642 22 2S -0.00035 -0.00021 0.00452 0.02894 0.09641 23 3PX 0.00012 0.00009 -0.00629 -0.00662 -0.00689 24 3PY 0.00009 0.00001 -0.00382 -0.00147 -0.00336 25 3PZ 0.00018 0.00014 -0.01029 -0.01282 -0.00096 26 4 N 1S 0.70199 -0.70203 -0.14524 0.13444 0.00003 27 2S 0.02446 -0.02437 0.30244 -0.28690 -0.00006 28 2PX -0.00105 0.00099 -0.05645 0.12273 0.00011 29 2PY 0.00064 -0.00032 0.09042 0.08572 -0.00018 30 2PZ 0.00000 0.00000 0.00007 -0.00009 0.34100 31 3S 0.00251 -0.00213 0.26668 -0.33300 -0.00009 32 3PX 0.00026 -0.00022 -0.02408 0.04956 0.00005 33 3PY -0.00029 0.00040 0.02814 0.01551 -0.00007 34 3PZ 0.00000 0.00000 0.00003 -0.00004 0.16546 35 4XX -0.00560 0.00558 -0.01080 0.00088 -0.00002 36 4YY -0.00573 0.00579 0.01118 0.02045 -0.00002 37 4ZZ -0.00550 0.00554 -0.00798 0.00145 0.00004 38 4XY 0.00006 -0.00006 0.00050 -0.00257 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02182 40 4YZ 0.00000 0.00000 0.00000 0.00001 0.01176 41 5 H 1S 0.00004 -0.00013 0.09186 -0.13467 0.15642 42 2S -0.00035 0.00021 0.00452 -0.02894 0.09641 43 3PX -0.00012 0.00009 0.00629 -0.00662 0.00689 44 3PY -0.00009 0.00001 0.00382 -0.00147 0.00336 45 3PZ 0.00018 -0.00014 -0.01029 0.01282 -0.00096 46 6 H 1S 0.00004 -0.00013 0.09184 -0.13467 -0.15628 47 2S -0.00035 0.00021 0.00451 -0.02894 -0.09630 48 3PX -0.00012 0.00009 0.00630 -0.00664 -0.00689 49 3PY -0.00009 0.00001 0.00382 -0.00147 -0.00336 50 3PZ -0.00018 0.00014 0.01028 -0.01281 -0.00094 6 7 8 9 10 O O O O V Eigenvalues -- -0.43146 -0.40052 -0.34714 -0.20102 0.07702 1 1 N 1S 0.00435 -0.00013 0.06863 0.05277 -0.07714 2 2S -0.01255 0.00030 -0.15197 -0.10228 0.11110 3 2PX 0.14470 -0.00097 0.35923 0.38371 0.16753 4 2PY 0.39156 0.00013 -0.06642 -0.19772 0.09067 5 2PZ -0.00008 0.35137 0.00099 0.00021 0.00037 6 3S -0.02785 0.00045 -0.25605 -0.28911 1.05682 7 3PX 0.07951 -0.00057 0.24491 0.31471 0.45817 8 3PY 0.20141 0.00013 -0.07989 -0.15200 0.18952 9 3PZ -0.00005 0.16864 0.00052 0.00023 0.00080 10 4XX 0.01671 -0.00008 0.02117 0.02500 -0.01467 11 4YY -0.02706 -0.00001 0.00320 0.00153 -0.01768 12 4ZZ 0.01123 0.00004 -0.00255 0.00124 -0.02790 13 4XY 0.01675 0.00005 -0.02035 0.00109 0.00602 14 4XZ -0.00001 0.02694 0.00008 0.00001 0.00002 15 4YZ 0.00002 0.01129 0.00003 -0.00002 -0.00001 16 2 H 1S 0.11256 -0.19059 0.05222 0.07572 -0.04202 17 2S 0.08736 -0.15803 0.05668 0.06497 -0.78199 18 3PX -0.00078 0.00741 0.00822 0.00998 -0.00265 19 3PY 0.00758 0.00265 -0.00373 -0.00480 0.00422 20 3PZ 0.00649 -0.00086 0.00347 0.00373 0.00572 21 3 H 1S 0.11238 0.19044 0.05303 0.07551 -0.04213 22 2S 0.08722 0.15788 0.05746 0.06474 -0.78334 23 3PX -0.00076 -0.00744 0.00820 0.01000 -0.00264 24 3PY 0.00758 -0.00264 -0.00373 -0.00481 0.00422 25 3PZ -0.00649 -0.00086 -0.00346 -0.00371 -0.00573 26 4 N 1S 0.00435 0.00013 -0.06863 0.05277 -0.07714 27 2S -0.01255 -0.00030 0.15197 -0.10228 0.11110 28 2PX -0.14470 -0.00097 0.35923 -0.38371 -0.16753 29 2PY -0.39156 0.00013 -0.06642 0.19772 -0.09067 30 2PZ -0.00008 -0.35137 -0.00099 0.00021 0.00037 31 3S -0.02785 -0.00045 0.25605 -0.28911 1.05682 32 3PX -0.07951 -0.00057 0.24491 -0.31471 -0.45817 33 3PY -0.20141 0.00013 -0.07989 0.15200 -0.18952 34 3PZ -0.00005 -0.16864 -0.00052 0.00023 0.00080 35 4XX 0.01671 0.00008 -0.02117 0.02500 -0.01467 36 4YY -0.02706 0.00001 -0.00320 0.00153 -0.01768 37 4ZZ 0.01123 -0.00004 0.00255 0.00124 -0.02790 38 4XY 0.01675 -0.00005 0.02035 0.00109 0.00602 39 4XZ 0.00001 0.02694 0.00008 -0.00001 -0.00002 40 4YZ -0.00002 0.01129 0.00003 0.00002 0.00001 41 5 H 1S 0.11238 -0.19044 -0.05303 0.07551 -0.04213 42 2S 0.08722 -0.15788 -0.05746 0.06474 -0.78334 43 3PX 0.00076 -0.00744 0.00820 -0.01000 0.00264 44 3PY -0.00758 -0.00264 -0.00373 0.00481 -0.00422 45 3PZ -0.00649 0.00086 0.00346 -0.00371 -0.00573 46 6 H 1S 0.11256 0.19059 -0.05222 0.07572 -0.04202 47 2S 0.08736 0.15803 -0.05668 0.06497 -0.78199 48 3PX 0.00078 0.00741 0.00822 -0.00998 0.00265 49 3PY -0.00758 0.00265 -0.00373 0.00480 -0.00422 50 3PZ 0.00649 0.00086 -0.00347 0.00373 0.00572 11 12 13 14 15 V V V V V Eigenvalues -- 0.10370 0.14917 0.16953 0.18980 0.64546 1 1 N 1S -0.10415 0.00006 -0.00008 0.03176 0.00002 2 2S 0.14764 -0.00012 0.00019 -0.09119 -0.00010 3 2PX 0.14490 -0.00041 -0.00042 0.14582 0.00026 4 2PY -0.16602 -0.00006 -0.00077 0.45471 0.00002 5 2PZ 0.00005 0.29342 0.30369 0.00063 0.11305 6 3S 1.44002 -0.00086 0.00080 -0.15671 -0.00009 7 3PX 0.35199 -0.00102 -0.00085 0.25236 0.00000 8 3PY -0.35363 -0.00011 -0.00156 0.90206 -0.00017 9 3PZ 0.00016 0.63688 0.75973 0.00154 -0.38456 10 4XX -0.01745 0.00001 -0.00002 -0.00499 -0.00023 11 4YY -0.03746 0.00001 -0.00003 0.01567 -0.00006 12 4ZZ -0.02081 0.00001 0.00005 -0.01949 0.00023 13 4XY -0.01114 0.00000 -0.00001 0.00946 -0.00001 14 4XZ 0.00001 0.01024 -0.00034 0.00002 0.12155 15 4YZ -0.00001 -0.01806 0.00010 0.00002 0.09223 16 2 H 1S -0.04305 0.06939 0.07030 -0.05807 -0.51090 17 2S -0.76189 0.98372 0.98094 -0.49195 0.27360 18 3PX -0.00384 0.00148 0.00609 -0.00097 -0.02921 19 3PY -0.00906 0.00306 -0.00314 0.01211 -0.03446 20 3PZ 0.00240 0.00079 0.00091 0.00505 0.00279 21 3 H 1S -0.04299 -0.06940 -0.07007 -0.05829 0.51133 22 2S -0.76148 -0.98231 -0.98005 -0.49535 -0.27362 23 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-0.00076 0.00000 0.00000 0.00000 47 2S -0.00076 -0.00346 -0.00004 -0.00005 0.00000 48 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21691 22 2S 0.08847 0.10036 23 3PX 0.00000 0.00000 0.00071 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 26 4 N 1S 0.00000 0.00009 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00128 0.00000 0.00001 0.00000 28 2PX -0.00012 -0.00076 0.00000 0.00000 0.00000 29 2PY -0.00029 -0.00358 0.00000 0.00008 0.00000 30 2PZ -0.00014 -0.00168 0.00000 0.00000 0.00000 31 3S -0.00473 -0.00808 0.00001 0.00003 -0.00010 32 3PX -0.00181 -0.00291 -0.00005 0.00000 -0.00002 33 3PY -0.00364 -0.00820 -0.00007 0.00044 -0.00007 34 3PZ -0.00098 -0.00346 -0.00001 0.00001 0.00000 35 4XX 0.00002 0.00037 0.00000 0.00000 0.00000 36 4YY 0.00003 -0.00053 0.00000 0.00001 0.00001 37 4ZZ 0.00001 0.00025 0.00000 0.00000 0.00000 38 4XY 0.00007 0.00017 0.00000 0.00000 0.00000 39 4XZ 0.00002 0.00006 0.00000 0.00000 0.00000 40 4YZ 0.00013 0.00025 0.00000 0.00000 0.00000 41 5 H 1S -0.00002 -0.00077 0.00000 0.00000 0.00000 42 2S -0.00077 -0.00350 -0.00004 -0.00005 0.00000 43 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00080 0.00000 0.00000 0.00000 47 2S 0.00080 0.00497 0.00000 -0.00001 0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 N 1S 2.06465 27 2S -0.02849 0.41738 28 2PX 0.00000 0.00000 0.63093 29 2PY 0.00000 0.00000 0.00000 0.42470 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.47949 31 3S -0.03891 0.38021 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.23647 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.12265 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.12014 35 4XX -0.00033 -0.01243 0.00000 0.00000 0.00000 36 4YY -0.00068 -0.00391 0.00000 0.00000 0.00000 37 4ZZ -0.00065 -0.00379 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00155 0.02515 0.03225 0.00424 0.06022 42 2S 0.00044 -0.00568 0.01407 0.00175 0.02682 43 3PX -0.00018 0.00225 -0.00039 0.00040 0.00237 44 3PY -0.00001 0.00009 0.00035 0.00103 0.00039 45 3PZ -0.00023 0.00286 0.00276 0.00033 0.00022 46 6 H 1S -0.00155 0.02515 0.03241 0.00423 0.06007 47 2S 0.00044 -0.00568 0.01414 0.00175 0.02675 48 3PX -0.00018 0.00225 -0.00039 0.00040 0.00238 49 3PY -0.00001 0.00009 0.00035 0.00103 0.00039 50 3PZ -0.00023 0.00285 0.00277 0.00033 0.00021 31 32 33 34 35 31 3S 0.66387 32 3PX 0.00000 0.33676 33 3PY 0.00000 0.00000 0.14217 34 3PZ 0.00000 0.00000 0.00000 0.11163 35 4XX -0.02186 0.00000 0.00000 0.00000 0.00306 36 4YY -0.00585 0.00000 0.00000 0.00000 -0.00026 37 4ZZ -0.00356 0.00000 0.00000 0.00000 0.00021 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.02491 0.03521 0.00163 0.04995 0.00201 42 2S -0.03496 0.02697 0.00086 0.03573 0.00338 43 3PX 0.00221 0.00121 0.00019 0.00069 0.00001 44 3PY -0.00006 0.00017 0.00118 0.00011 0.00001 45 3PZ 0.00162 0.00099 0.00004 -0.00003 0.00009 46 6 H 1S 0.02490 0.03537 0.00163 0.04981 0.00203 47 2S -0.03496 0.02709 0.00086 0.03562 0.00340 48 3PX 0.00221 0.00120 0.00019 0.00069 0.00001 49 3PY -0.00006 0.00017 0.00118 0.00011 0.00001 50 3PZ 0.00161 0.00099 0.00004 -0.00003 0.00009 36 37 38 39 40 36 4YY 0.00271 37 4ZZ -0.00020 0.00052 38 4XY 0.00000 0.00000 0.00141 39 4XZ 0.00000 0.00000 0.00000 0.00240 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 41 5 H 1S -0.00144 0.00022 0.00022 0.00494 0.00007 42 2S -0.00199 0.00072 0.00002 0.00076 0.00003 43 3PX -0.00003 -0.00003 0.00001 0.00003 0.00000 44 3PY -0.00002 -0.00003 0.00006 0.00004 0.00000 45 3PZ -0.00009 -0.00001 0.00002 0.00002 0.00000 46 6 H 1S -0.00144 0.00020 0.00022 0.00494 0.00007 47 2S -0.00199 0.00070 0.00002 0.00076 0.00003 48 3PX -0.00003 -0.00003 0.00001 0.00004 0.00000 49 3PY -0.00002 -0.00003 0.00006 0.00004 0.00000 50 3PZ -0.00009 -0.00001 0.00002 0.00002 0.00000 41 42 43 44 45 41 5 H 1S 0.21691 42 2S 0.08847 0.10036 43 3PX 0.00000 0.00000 0.00071 44 3PY 0.00000 0.00000 0.00000 0.00026 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 6 H 1S -0.00102 -0.00930 0.00000 0.00000 0.00033 47 2S -0.00929 -0.01765 0.00000 0.00000 0.00029 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00033 0.00030 0.00000 0.00000 0.00004 46 47 48 49 50 46 6 H 1S 0.21691 47 2S 0.08846 0.10034 48 3PX 0.00000 0.00000 0.00071 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 N 1S 1.99213 2 2S 0.80821 3 2PX 0.95343 4 2PY 0.68340 5 2PZ 0.77603 6 3S 0.91403 7 3PX 0.64683 8 3PY 0.33687 9 3PZ 0.39517 10 4XX -0.02331 11 4YY 0.00445 12 4ZZ -0.00853 13 4XY 0.00651 14 4XZ 0.01418 15 4YZ 0.00421 16 2 H 1S 0.52185 17 2S 0.20317 18 3PX 0.00931 19 3PY 0.00409 20 3PZ 0.00975 21 3 H 1S 0.52185 22 2S 0.20322 23 3PX 0.00930 24 3PY 0.00409 25 3PZ 0.00976 26 4 N 1S 1.99213 27 2S 0.80821 28 2PX 0.95343 29 2PY 0.68340 30 2PZ 0.77603 31 3S 0.91403 32 3PX 0.64683 33 3PY 0.33687 34 3PZ 0.39517 35 4XX -0.02331 36 4YY 0.00445 37 4ZZ -0.00853 38 4XY 0.00651 39 4XZ 0.01418 40 4YZ 0.00421 41 5 H 1S 0.52185 42 2S 0.20322 43 3PX 0.00930 44 3PY 0.00409 45 3PZ 0.00976 46 6 H 1S 0.52185 47 2S 0.20317 48 3PX 0.00931 49 3PY 0.00409 50 3PZ 0.00975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.759715 0.327589 0.327573 0.169990 -0.040585 -0.040670 2 H 0.327589 0.495815 -0.035965 -0.040670 0.006577 -0.005179 3 H 0.327573 -0.035965 0.495860 -0.040585 -0.005239 0.006577 4 N 0.169990 -0.040670 -0.040585 6.759715 0.327573 0.327589 5 H -0.040585 0.006577 -0.005239 0.327573 0.495860 -0.035965 6 H -0.040670 -0.005179 0.006577 0.327589 -0.035965 0.495815 Mulliken charges: 1 1 N -0.503612 2 H 0.251832 3 H 0.251779 4 N -0.503612 5 H 0.251779 6 H 0.251832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 4 N 0.000000 Electronic spatial extent (au): = 83.7902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0030 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4176 YY= -13.9500 ZZ= -10.6460 XY= 4.2190 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7464 YY= -1.2788 ZZ= 2.0252 XY= 4.2190 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0055 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0022 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0047 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.6741 YYYY= -64.0503 ZZZZ= -17.6580 XXXY= -1.7725 XXXZ= 0.0000 YYYX= 1.6197 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.4033 XXZZ= -4.9978 YYZZ= -11.5443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9909 N-N= 4.085973338309D+01 E-N=-3.429228989350D+02 KE= 1.108611271386D+02 Symmetry A KE= 5.707611101531D+01 Symmetry B KE= 5.378501612324D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.337041 21.961861 2 O -14.336938 21.964481 3 O -0.933966 1.836416 4 O -0.750091 1.886882 5 O -0.508690 1.251946 6 O -0.431456 1.618355 7 O -0.400522 1.447470 8 O -0.347140 1.593675 9 O -0.201023 1.869479 10 V 0.077018 1.014496 11 V 0.103700 1.474816 12 V 0.149172 1.042430 13 V 0.169527 1.103512 14 V 0.189802 2.140170 15 V 0.645459 1.723514 16 V 0.668876 2.736094 17 V 0.684198 2.073781 18 V 0.724224 2.710051 19 V 0.762397 1.959518 20 V 0.772122 2.406157 21 V 0.861825 2.581723 22 V 0.895114 2.958740 23 V 0.913395 2.817688 24 V 0.914885 2.557103 25 V 1.148398 2.163192 26 V 1.289857 2.286730 27 V 1.367527 2.387580 28 V 1.390661 2.374161 29 V 1.600233 2.731301 30 V 1.782951 2.763035 31 V 1.986322 3.220161 32 V 2.024882 3.117082 33 V 2.070192 3.427809 34 V 2.224404 3.231050 35 V 2.247429 3.076671 36 V 2.275515 3.354491 37 V 2.301504 3.465804 38 V 2.450446 3.479553 39 V 2.470768 3.497599 40 V 2.639978 4.070943 41 V 2.765711 3.775206 42 V 2.826561 3.942140 43 V 2.945243 4.004721 44 V 2.945671 3.976013 45 V 3.213777 5.780202 46 V 3.328212 5.602533 47 V 3.333750 5.187586 48 V 3.584940 5.431596 49 V 3.795806 8.827106 50 V 4.024400 9.344997 Total kinetic energy from orbitals= 1.108611271386D+02 ******************************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: HYD opt Storage needed: 7784 in NPA, 10201 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99977 -14.20361 2 N 1 S Val( 2S) 1.52296 -0.58205 3 N 1 S Ryd( 3S) 0.00182 1.32259 4 N 1 S Ryd( 4S) 0.00002 3.76098 5 N 1 px Val( 2p) 1.71889 -0.21156 6 N 1 px Ryd( 3p) 0.00487 0.78744 7 N 1 py Val( 2p) 1.11318 -0.16193 8 N 1 py Ryd( 3p) 0.00285 0.74792 9 N 1 pz Val( 2p) 1.36870 -0.17437 10 N 1 pz Ryd( 3p) 0.00095 0.81038 11 N 1 dxy Ryd( 3d) 0.00143 2.06934 12 N 1 dxz Ryd( 3d) 0.00188 2.62768 13 N 1 dyz Ryd( 3d) 0.00052 2.09158 14 N 1 dx2y2 Ryd( 3d) 0.00239 2.27094 15 N 1 dz2 Ryd( 3d) 0.00072 2.20927 16 H 2 S Val( 1S) 0.62627 0.12583 17 H 2 S Ryd( 2S) 0.00173 0.60702 18 H 2 px Ryd( 2p) 0.00072 2.55919 19 H 2 py Ryd( 2p) 0.00027 2.35174 20 H 2 pz Ryd( 2p) 0.00053 2.75401 21 H 3 S Val( 1S) 0.62630 0.12577 22 H 3 S Ryd( 2S) 0.00173 0.60702 23 H 3 px Ryd( 2p) 0.00072 2.55801 24 H 3 py Ryd( 2p) 0.00027 2.35171 25 H 3 pz Ryd( 2p) 0.00053 2.75510 26 N 4 S Cor( 1S) 1.99977 -14.20361 27 N 4 S Val( 2S) 1.52296 -0.58205 28 N 4 S Ryd( 3S) 0.00182 1.32259 29 N 4 S Ryd( 4S) 0.00002 3.76098 30 N 4 px Val( 2p) 1.71889 -0.21156 31 N 4 px Ryd( 3p) 0.00487 0.78744 32 N 4 py Val( 2p) 1.11318 -0.16193 33 N 4 py Ryd( 3p) 0.00285 0.74792 34 N 4 pz Val( 2p) 1.36870 -0.17437 35 N 4 pz Ryd( 3p) 0.00095 0.81038 36 N 4 dxy Ryd( 3d) 0.00143 2.06934 37 N 4 dxz Ryd( 3d) 0.00188 2.62768 38 N 4 dyz Ryd( 3d) 0.00052 2.09158 39 N 4 dx2y2 Ryd( 3d) 0.00239 2.27094 40 N 4 dz2 Ryd( 3d) 0.00072 2.20927 41 H 5 S Val( 1S) 0.62630 0.12577 42 H 5 S Ryd( 2S) 0.00173 0.60702 43 H 5 px Ryd( 2p) 0.00072 2.55801 44 H 5 py Ryd( 2p) 0.00027 2.35171 45 H 5 pz Ryd( 2p) 0.00053 2.75510 46 H 6 S Val( 1S) 0.62627 0.12583 47 H 6 S Ryd( 2S) 0.00173 0.60702 48 H 6 px Ryd( 2p) 0.00072 2.55919 49 H 6 py Ryd( 2p) 0.00027 2.35174 50 H 6 pz Ryd( 2p) 0.00053 2.75401 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.74095 1.99977 5.72373 0.01745 7.74095 H 2 0.37049 0.00000 0.62627 0.00324 0.62951 H 3 0.37046 0.00000 0.62630 0.00325 0.62954 N 4 -0.74095 1.99977 5.72373 0.01745 7.74095 H 5 0.37046 0.00000 0.62630 0.00325 0.62954 H 6 0.37049 0.00000 0.62627 0.00324 0.62951 ======================================================================= * Total * 0.00000 3.99953 13.95258 0.04788 18.00000 Natural Population -------------------------------------------------------- Core 3.99953 ( 99.9884% of 4) Valence 13.95258 ( 99.6613% of 14) Natural Minimal Basis 17.95212 ( 99.7340% of 18) Natural Rydberg Basis 0.04788 ( 0.2660% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 4.20)3p( 0.01)3d( 0.01) H 2 1S( 0.63) H 3 1S( 0.63) N 4 [core]2S( 1.52)2p( 4.20)3p( 0.01)3d( 0.01) H 5 1S( 0.63) H 6 1S( 0.63) 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 17.95770 0.04230 2 5 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99953 ( 99.988% of 4) Valence Lewis 13.95817 ( 99.701% of 14) ================== ============================ Total Lewis 17.95770 ( 99.765% of 18) ----------------------------------------------------- Valence non-Lewis 0.02436 ( 0.135% of 18) Rydberg non-Lewis 0.01794 ( 0.100% of 18) ================== ============================ Total non-Lewis 0.04230 ( 0.235% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99218) BD ( 1) N 1 - H 2 ( 68.73%) 0.8291* N 1 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 -0.0043 0.0000 0.4640 -0.0052 0.2266 0.0217 -0.7060 -0.0164 0.0064 -0.0261 0.0025 0.0158 0.0026 ( 31.27%) 0.5592* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 -0.0163 -0.0085 0.0252 2. (1.99218) BD ( 1) N 1 - H 3 ( 68.73%) 0.8291* N 1 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 -0.0043 0.0000 0.4627 -0.0052 0.2267 0.0217 0.7068 0.0164 0.0064 0.0261 -0.0025 0.0157 0.0027 ( 31.27%) 0.5592* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 -0.0163 -0.0085 -0.0252 3. (1.99679) BD ( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 20.05%)p 3.98( 79.80%)d 0.01( 0.15%) -0.0001 -0.4472 0.0233 -0.0022 0.0270 0.0151 0.8921 0.0342 0.0000 0.0000 0.0152 0.0000 0.0000 0.0325 0.0142 ( 50.00%) 0.7071* N 4 s( 20.05%)p 3.98( 79.80%)d 0.01( 0.15%) -0.0001 -0.4472 0.0233 -0.0022 -0.0270 -0.0151 -0.8921 -0.0342 0.0000 0.0000 0.0152 0.0000 0.0000 0.0325 0.0142 4. (1.99218) BD ( 1) N 4 - H 5 ( 68.73%) 0.8291* N 4 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 -0.0043 0.0000 -0.4627 0.0052 -0.2267 -0.0217 0.7068 0.0164 0.0064 -0.0261 0.0025 0.0157 0.0027 ( 31.27%) 0.5592* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 0.0163 0.0085 -0.0252 5. (1.99218) BD ( 1) N 4 - H 6 ( 68.73%) 0.8291* N 4 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 -0.0043 0.0000 -0.4640 0.0052 -0.2266 -0.0217 -0.7060 -0.0164 0.0064 0.0261 -0.0025 0.0158 0.0026 ( 31.27%) 0.5592* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 0.0163 0.0085 0.0252 6. (1.99977) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99977) CR ( 1) N 4 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99632) LP ( 1) N 1 s( 33.36%)p 2.00( 66.56%)d 0.00( 0.08%) 0.0001 0.5774 0.0135 -0.0010 -0.7527 0.0409 0.3118 -0.0132 -0.0007 0.0000 0.0160 0.0000 0.0000 -0.0174 0.0157 9. (1.99632) LP ( 1) N 4 s( 33.36%)p 2.00( 66.56%)d 0.00( 0.08%) 0.0001 0.5774 0.0135 -0.0010 0.7527 -0.0409 -0.3118 0.0132 -0.0007 0.0000 0.0160 0.0000 0.0000 -0.0174 0.0157 10. (0.00277) RY*( 1) N 1 s( 32.77%)p 1.39( 45.42%)d 0.67( 21.81%) 0.0000 -0.0014 0.5702 0.0503 0.0299 0.6660 -0.0175 0.0972 0.0000 0.0005 -0.4367 -0.0001 0.0000 -0.1606 -0.0394 11. (0.00070) RY*( 2) N 1 s( 0.00%)p 1.00( 26.37%)d 2.79( 73.63%) 0.0000 0.0000 0.0008 0.0001 0.0000 -0.0007 0.0000 0.0004 0.0081 -0.5135 -0.0004 0.1830 0.8383 -0.0002 -0.0004 12. (0.00015) RY*( 3) N 1 s( 4.50%)p 9.28( 41.72%)d11.96( 53.78%) 0.0000 0.0087 -0.0256 0.2103 -0.0233 -0.5403 0.0289 0.3521 -0.0001 0.0025 -0.5958 -0.0001 0.0005 -0.4100 -0.1214 13. (0.00007) RY*( 4) N 1 s( 1.97%)p41.04( 80.82%)d 8.74( 17.21%) 14. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00( 72.70%)d 0.38( 27.30%) 15. (0.00000) RY*( 6) N 1 s( 64.75%)p 0.46( 29.63%)d 0.09( 5.61%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 1.06%)d93.05( 98.94%) 17. (0.00000) RY*( 8) N 1 s( 95.36%)p 0.01( 1.24%)d 0.04( 3.40%) 18. (0.00000) RY*( 9) N 1 s( 0.56%)p 1.69( 0.95%)d99.99( 98.48%) 19. (0.00000) RY*(10) N 1 s( 0.05%)p11.87( 0.55%)d99.99( 99.41%) 20. (0.00174) RY*( 1) H 2 s( 99.41%)p 0.01( 0.59%) 0.0043 0.9971 0.0532 0.0544 -0.0083 21. (0.00063) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) -0.0064 0.0342 -0.9326 0.2456 -0.2621 22. (0.00026) RY*( 3) H 2 s( 0.20%)p99.99( 99.80%) 0.0055 0.0449 -0.0678 -0.8385 -0.5388 23. (0.00001) RY*( 4) H 2 s( 0.36%)p99.99( 99.64%) 24. (0.00174) RY*( 1) H 3 s( 99.42%)p 0.01( 0.58%) 0.0043 0.9971 0.0531 0.0543 0.0085 25. (0.00063) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) -0.0064 0.0341 -0.9330 0.2459 0.2603 26. (0.00026) RY*( 3) H 3 s( 0.20%)p99.99( 99.80%) 0.0055 0.0448 -0.0691 -0.8384 0.5387 27. (0.00001) RY*( 4) H 3 s( 0.36%)p99.99( 99.64%) 28. (0.00277) RY*( 1) N 4 s( 32.77%)p 1.39( 45.42%)d 0.67( 21.81%) 0.0000 -0.0014 0.5702 0.0503 -0.0299 -0.6660 0.0175 -0.0972 0.0000 0.0005 -0.4367 0.0001 0.0000 -0.1606 -0.0394 29. (0.00070) RY*( 2) N 4 s( 0.00%)p 1.00( 26.37%)d 2.79( 73.63%) 0.0000 0.0000 0.0008 0.0001 0.0000 0.0007 0.0000 -0.0004 0.0081 -0.5135 -0.0004 -0.1830 -0.8383 -0.0002 -0.0004 30. (0.00015) RY*( 3) N 4 s( 4.50%)p 9.28( 41.72%)d11.96( 53.78%) 0.0000 0.0087 -0.0256 0.2103 0.0233 0.5403 -0.0289 -0.3521 -0.0001 0.0025 -0.5958 0.0001 -0.0005 -0.4100 -0.1214 31. (0.00007) RY*( 4) N 4 s( 1.97%)p41.04( 80.82%)d 8.74( 17.21%) 32. (0.00000) RY*( 5) N 4 s( 0.00%)p 1.00( 72.70%)d 0.38( 27.30%) 33. (0.00000) RY*( 6) N 4 s( 64.75%)p 0.46( 29.63%)d 0.09( 5.61%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 1.06%)d93.05( 98.94%) 35. (0.00000) RY*( 8) N 4 s( 95.36%)p 0.01( 1.24%)d 0.04( 3.40%) 36. (0.00000) RY*( 9) N 4 s( 0.56%)p 1.69( 0.95%)d99.99( 98.48%) 37. (0.00000) RY*(10) N 4 s( 0.05%)p11.87( 0.55%)d99.99( 99.41%) 38. (0.00174) RY*( 1) H 5 s( 99.42%)p 0.01( 0.58%) 0.0043 0.9971 -0.0531 -0.0543 0.0085 39. (0.00063) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) -0.0064 0.0341 0.9330 -0.2459 0.2603 40. (0.00026) RY*( 3) H 5 s( 0.20%)p99.99( 99.80%) 0.0055 0.0448 0.0691 0.8384 0.5387 41. (0.00001) RY*( 4) H 5 s( 0.36%)p99.99( 99.64%) 42. (0.00174) RY*( 1) H 6 s( 99.41%)p 0.01( 0.59%) 0.0043 0.9971 -0.0532 -0.0544 -0.0083 43. (0.00063) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) -0.0064 0.0342 0.9326 -0.2456 -0.2621 44. (0.00026) RY*( 3) H 6 s( 0.20%)p99.99( 99.80%) 0.0055 0.0449 0.0678 0.8385 -0.5388 45. (0.00001) RY*( 4) H 6 s( 0.36%)p99.99( 99.64%) 46. (0.00583) BD*( 1) N 1 - H 2 ( 31.27%) 0.5592* N 1 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 0.0043 0.0000 -0.4640 0.0052 -0.2266 -0.0217 0.7060 0.0164 -0.0064 0.0261 -0.0025 -0.0158 -0.0026 ( 68.73%) -0.8291* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 0.0163 0.0085 -0.0252 47. (0.00582) BD*( 1) N 1 - H 3 ( 31.27%) 0.5592* N 1 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 0.0043 0.0000 -0.4627 0.0052 -0.2267 -0.0217 -0.7068 -0.0164 -0.0064 -0.0261 0.0025 -0.0157 -0.0027 ( 68.73%) -0.8291* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 0.0163 0.0085 0.0252 48. (0.00108) BD*( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 20.05%)p 3.98( 79.80%)d 0.01( 0.15%) -0.0001 -0.4472 0.0233 -0.0022 0.0270 0.0151 0.8921 0.0342 0.0000 0.0000 0.0152 0.0000 0.0000 0.0325 0.0142 ( 50.00%) -0.7071* N 4 s( 20.05%)p 3.98( 79.80%)d 0.01( 0.15%) -0.0001 -0.4472 0.0233 -0.0022 -0.0270 -0.0151 -0.8921 -0.0342 0.0000 0.0000 0.0152 0.0000 0.0000 0.0325 0.0142 49. (0.00582) BD*( 1) N 4 - H 5 ( 31.27%) 0.5592* N 4 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 0.0043 0.0000 0.4627 -0.0052 0.2267 0.0217 -0.7068 -0.0164 -0.0064 0.0261 -0.0025 -0.0157 -0.0027 ( 68.73%) -0.8291* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0163 -0.0085 0.0252 50. (0.00583) BD*( 1) N 4 - H 6 ( 31.27%) 0.5592* N 4 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 0.0043 0.0000 0.4640 -0.0052 0.2266 0.0217 0.7060 0.0164 -0.0064 -0.0261 0.0025 -0.0158 -0.0026 ( 68.73%) -0.8291* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0163 -0.0085 -0.0252 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 2 141.0 21.3 144.2 28.4 5.4 -- -- -- 2. BD ( 1) N 1 - H 3 38.9 21.3 35.7 28.5 5.3 -- -- -- 3. BD ( 1) N 1 - N 4 90.0 270.0 90.0 267.4 2.6 90.0 87.4 2.6 4. BD ( 1) N 4 - H 5 38.9 201.3 35.7 208.5 5.3 -- -- -- 5. BD ( 1) N 4 - H 6 141.0 201.3 144.2 208.4 5.4 -- -- -- 8. LP ( 1) N 1 -- -- 90.0 157.2 -- -- -- -- 9. LP ( 1) N 4 -- -- 90.0 337.2 -- -- -- -- 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 1. BD ( 1) N 1 - H 2 / 28. RY*( 1) N 4 0.59 1.73 0.028 1. BD ( 1) N 1 - H 2 / 49. BD*( 1) N 4 - H 5 2.25 1.07 0.044 2. BD ( 1) N 1 - H 3 / 28. RY*( 1) N 4 0.58 1.73 0.028 2. BD ( 1) N 1 - H 3 / 50. BD*( 1) N 4 - H 6 2.25 1.07 0.044 4. BD ( 1) N 4 - H 5 / 10. RY*( 1) N 1 0.58 1.73 0.028 4. BD ( 1) N 4 - H 5 / 46. BD*( 1) N 1 - H 2 2.25 1.07 0.044 5. BD ( 1) N 4 - H 6 / 10. RY*( 1) N 1 0.59 1.73 0.028 5. BD ( 1) N 4 - H 6 / 47. BD*( 1) N 1 - H 3 2.25 1.07 0.044 6. CR ( 1) N 1 / 31. RY*( 4) N 4 0.62 15.22 0.087 7. CR ( 1) N 4 / 13. RY*( 4) N 1 0.62 15.22 0.087 8. LP ( 1) N 1 / 21. RY*( 2) H 2 0.87 2.73 0.043 8. LP ( 1) N 1 / 25. RY*( 2) H 3 0.87 2.73 0.043 8. LP ( 1) N 1 / 28. RY*( 1) N 4 1.06 1.49 0.036 9. LP ( 1) N 4 / 10. RY*( 1) N 1 1.06 1.49 0.036 9. LP ( 1) N 4 / 39. RY*( 2) H 5 0.87 2.73 0.043 9. LP ( 1) N 4 / 43. RY*( 2) H 6 0.87 2.73 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - H 2 1.99218 -0.60274 49(v),28(v) 2. BD ( 1) N 1 - H 3 1.99218 -0.60277 50(v),28(v) 3. BD ( 1) N 1 - N 4 1.99679 -0.68326 4. BD ( 1) N 4 - H 5 1.99218 -0.60277 46(v),10(v) 5. BD ( 1) N 4 - H 6 1.99218 -0.60274 47(v),10(v) 6. CR ( 1) N 1 1.99977 -14.20334 31(v) 7. CR ( 1) N 4 1.99977 -14.20334 13(v) 8. LP ( 1) N 1 1.99632 -0.35999 28(v),25(v),21(v) 9. LP ( 1) N 4 1.99632 -0.35999 10(v),39(v),43(v) 10. RY*( 1) N 1 0.00277 1.13201 11. RY*( 2) N 1 0.00070 1.83359 12. RY*( 3) N 1 0.00015 1.64367 13. RY*( 4) N 1 0.00007 1.02033 14. RY*( 5) N 1 0.00000 1.16808 15. RY*( 6) N 1 0.00000 1.29913 16. RY*( 7) N 1 0.00000 2.52034 17. RY*( 8) N 1 0.00000 3.72860 18. RY*( 9) N 1 0.00000 2.17866 19. RY*( 10) N 1 0.00000 2.15529 20. RY*( 1) H 2 0.00174 0.62942 21. RY*( 2) H 2 0.00063 2.37186 22. RY*( 3) H 2 0.00026 2.33817 23. RY*( 4) H 2 0.00001 2.92180 24. RY*( 1) H 3 0.00174 0.62941 25. RY*( 2) H 3 0.00063 2.37183 26. RY*( 3) H 3 0.00026 2.33806 27. RY*( 4) H 3 0.00001 2.92183 28. RY*( 1) N 4 0.00277 1.13201 29. RY*( 2) N 4 0.00070 1.83359 30. RY*( 3) N 4 0.00015 1.64367 31. RY*( 4) N 4 0.00007 1.02033 32. RY*( 5) N 4 0.00000 1.16808 33. RY*( 6) N 4 0.00000 1.29913 34. RY*( 7) N 4 0.00000 2.52034 35. RY*( 8) N 4 0.00000 3.72860 36. RY*( 9) N 4 0.00000 2.17866 37. RY*( 10) N 4 0.00000 2.15529 38. RY*( 1) H 5 0.00174 0.62941 39. RY*( 2) H 5 0.00063 2.37183 40. RY*( 3) H 5 0.00026 2.33806 41. RY*( 4) H 5 0.00001 2.92183 42. RY*( 1) H 6 0.00174 0.62942 43. RY*( 2) H 6 0.00063 2.37186 44. RY*( 3) H 6 0.00026 2.33817 45. RY*( 4) H 6 0.00001 2.92180 46. BD*( 1) N 1 - H 2 0.00583 0.47171 47. BD*( 1) N 1 - H 3 0.00582 0.47167 48. BD*( 1) N 1 - N 4 0.00108 0.24996 49. BD*( 1) N 4 - H 5 0.00582 0.47167 50. BD*( 1) N 4 - H 6 0.00583 0.47171 ------------------------------- Total Lewis 17.95770 ( 99.7650%) Valence non-Lewis 0.02436 ( 0.1354%) Rydberg non-Lewis 0.01794 ( 0.0997%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d,p)|H4N2|VN616|23-Fe b-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||HYD opt||0,1|N,-3.1339311203,0.4423059222,-0 .0115151515|H,-2.6924005514,-0.4799257953,-0.018090573|H,-2.6922398246 ,0.8976663557,-0.8134217036|N,-2.4984658155,1.1154160428,1.1546515456| H,-2.9386853826,2.0382778191,1.1602477994|H,-2.9414661962,0.6612206839 ,1.9565000718||Version=EM64W-G09RevD.01|State=1-A|HF=-111.8658096|RMSD =2.795e-009|RMSF=1.356e-004|Dipole=0.0000011,0.0010251,-0.0005923|Quad rupole=-3.0484456,1.5166889,1.5317567,-1.0703305,-1.8609025,0.0170428| PG=C02 [X(H4N2)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 11:12:27 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd3_opt.chk" ------- HYD opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-3.1339311203,0.4423059222,-0.0115151515 H,0,-2.6924005514,-0.4799257953,-0.018090573 H,0,-2.6922398246,0.8976663557,-0.8134217036 N,0,-2.4984658155,1.1154160428,1.1546515456 H,0,-2.9386853826,2.0382778191,1.1602477994 H,0,-2.9414661962,0.6612206839,1.9565000718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0225 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0225 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4889 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0225 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0225 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 102.1279 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 103.2082 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 103.2127 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 103.2127 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 103.2082 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 102.1279 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.8992 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -74.033 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 73.8314 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.8992 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.133931 0.442306 -0.011515 2 1 0 -2.692401 -0.479926 -0.018091 3 1 0 -2.692240 0.897666 -0.813422 4 7 0 -2.498466 1.115416 1.154652 5 1 0 -2.938685 2.038278 1.160248 6 1 0 -2.941466 0.661221 1.956500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.022499 0.000000 3 H 1.022496 1.590695 0.000000 4 N 1.488905 1.989485 1.989542 0.000000 5 H 1.989542 2.791144 2.292837 1.022496 0.000000 6 H 1.989485 2.294179 2.791144 1.022499 1.590695 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.744453 -0.000115 2 1 0 0.599306 0.978083 -0.794944 3 1 0 0.597894 0.978161 0.795750 4 7 0 0.000000 -0.744453 -0.000115 5 1 0 -0.597894 -0.978161 0.795750 6 1 0 -0.599306 -0.978083 -0.794944 --------------------------------------------------------------------- Rotational constants (GHZ): 136.9902957 24.2706794 22.7303391 Standard basis: 6-31G(d,p) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A symmetry. There are 25 symmetry adapted cartesian basis functions of B symmetry. There are 25 symmetry adapted basis functions of A symmetry. There are 25 symmetry adapted basis functions of B symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8597333831 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 50 RedAO= T EigKep= 6.85D-03 NBF= 25 25 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 25 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vn616\Desktop\1styearlab\VNacci_Hyd3_opt.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 (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=1714690. 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) = -111.865809562 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1687079. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.08D-15 8.33D-09 XBig12= 9.28D+00 1.59D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.08D-15 8.33D-09 XBig12= 7.10D-01 3.52D-01. 12 vectors produced by pass 2 Test12= 3.08D-15 8.33D-09 XBig12= 2.13D-02 7.06D-02. 12 vectors produced by pass 3 Test12= 3.08D-15 8.33D-09 XBig12= 1.04D-04 2.89D-03. 12 vectors produced by pass 4 Test12= 3.08D-15 8.33D-09 XBig12= 2.68D-07 1.27D-04. 7 vectors produced by pass 5 Test12= 3.08D-15 8.33D-09 XBig12= 2.16D-10 3.53D-06. 4 vectors produced by pass 6 Test12= 3.08D-15 8.33D-09 XBig12= 1.45D-13 8.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.58D-16 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 16.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33704 -14.33694 -0.93397 -0.75009 -0.50869 Alpha occ. eigenvalues -- -0.43146 -0.40052 -0.34714 -0.20102 Alpha virt. eigenvalues -- 0.07702 0.10370 0.14917 0.16953 0.18980 Alpha virt. eigenvalues -- 0.64546 0.66888 0.68420 0.72422 0.76240 Alpha virt. eigenvalues -- 0.77212 0.86182 0.89511 0.91339 0.91489 Alpha virt. eigenvalues -- 1.14840 1.28986 1.36753 1.39066 1.60023 Alpha virt. eigenvalues -- 1.78295 1.98632 2.02488 2.07019 2.22440 Alpha virt. eigenvalues -- 2.24743 2.27551 2.30150 2.45045 2.47077 Alpha virt. eigenvalues -- 2.63998 2.76571 2.82656 2.94524 2.94567 Alpha virt. eigenvalues -- 3.21378 3.32821 3.33375 3.58494 3.79581 Alpha virt. eigenvalues -- 4.02440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.33704 -14.33694 -0.93397 -0.75009 -0.50869 1 1 N 1S 0.70199 0.70203 -0.14524 -0.13444 0.00003 2 2S 0.02446 0.02437 0.30244 0.28690 -0.00006 3 2PX 0.00105 0.00099 0.05645 0.12273 -0.00011 4 2PY -0.00064 -0.00032 -0.09042 0.08572 0.00018 5 2PZ 0.00000 0.00000 0.00007 0.00009 0.34100 6 3S 0.00251 0.00213 0.26668 0.33300 -0.00009 7 3PX -0.00026 -0.00022 0.02408 0.04956 -0.00005 8 3PY 0.00029 0.00040 -0.02814 0.01551 0.00007 9 3PZ 0.00000 0.00000 0.00003 0.00004 0.16546 10 4XX -0.00560 -0.00558 -0.01080 -0.00088 -0.00002 11 4YY -0.00573 -0.00579 0.01118 -0.02045 -0.00002 12 4ZZ -0.00550 -0.00554 -0.00798 -0.00145 0.00004 13 4XY 0.00006 0.00006 0.00050 0.00257 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02182 15 4YZ 0.00000 0.00000 0.00000 0.00001 -0.01176 16 2 H 1S 0.00004 0.00013 0.09184 0.13467 -0.15628 17 2S -0.00035 -0.00021 0.00451 0.02894 -0.09630 18 3PX 0.00012 0.00009 -0.00630 -0.00664 0.00689 19 3PY 0.00009 0.00001 -0.00382 -0.00147 0.00336 20 3PZ -0.00018 -0.00014 0.01028 0.01281 -0.00094 21 3 H 1S 0.00004 0.00013 0.09186 0.13467 0.15642 22 2S -0.00035 -0.00021 0.00452 0.02894 0.09641 23 3PX 0.00012 0.00009 -0.00629 -0.00662 -0.00689 24 3PY 0.00009 0.00001 -0.00382 -0.00147 -0.00336 25 3PZ 0.00018 0.00014 -0.01029 -0.01282 -0.00096 26 4 N 1S 0.70199 -0.70203 -0.14524 0.13444 0.00003 27 2S 0.02446 -0.02437 0.30244 -0.28690 -0.00006 28 2PX -0.00105 0.00099 -0.05645 0.12273 0.00011 29 2PY 0.00064 -0.00032 0.09042 0.08572 -0.00018 30 2PZ 0.00000 0.00000 0.00007 -0.00009 0.34100 31 3S 0.00251 -0.00213 0.26668 -0.33300 -0.00009 32 3PX 0.00026 -0.00022 -0.02408 0.04956 0.00005 33 3PY -0.00029 0.00040 0.02814 0.01551 -0.00007 34 3PZ 0.00000 0.00000 0.00003 -0.00004 0.16546 35 4XX -0.00560 0.00558 -0.01080 0.00088 -0.00002 36 4YY -0.00573 0.00579 0.01118 0.02045 -0.00002 37 4ZZ -0.00550 0.00554 -0.00798 0.00145 0.00004 38 4XY 0.00006 -0.00006 0.00050 -0.00257 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02182 40 4YZ 0.00000 0.00000 0.00000 0.00001 0.01176 41 5 H 1S 0.00004 -0.00013 0.09186 -0.13467 0.15642 42 2S -0.00035 0.00021 0.00452 -0.02894 0.09641 43 3PX -0.00012 0.00009 0.00629 -0.00662 0.00689 44 3PY -0.00009 0.00001 0.00382 -0.00147 0.00336 45 3PZ 0.00018 -0.00014 -0.01029 0.01282 -0.00096 46 6 H 1S 0.00004 -0.00013 0.09184 -0.13467 -0.15628 47 2S -0.00035 0.00021 0.00451 -0.02894 -0.09630 48 3PX -0.00012 0.00009 0.00630 -0.00664 -0.00689 49 3PY -0.00009 0.00001 0.00382 -0.00147 -0.00336 50 3PZ -0.00018 0.00014 0.01028 -0.01281 -0.00094 6 7 8 9 10 O O O O V Eigenvalues -- -0.43146 -0.40052 -0.34714 -0.20102 0.07702 1 1 N 1S 0.00435 -0.00013 0.06863 0.05277 -0.07714 2 2S -0.01255 0.00030 -0.15197 -0.10228 0.11110 3 2PX 0.14470 -0.00097 0.35923 0.38371 0.16753 4 2PY 0.39156 0.00013 -0.06642 -0.19772 0.09067 5 2PZ -0.00008 0.35137 0.00099 0.00021 0.00037 6 3S -0.02785 0.00045 -0.25605 -0.28911 1.05682 7 3PX 0.07951 -0.00057 0.24491 0.31471 0.45817 8 3PY 0.20141 0.00013 -0.07989 -0.15200 0.18952 9 3PZ -0.00005 0.16864 0.00052 0.00023 0.00080 10 4XX 0.01671 -0.00008 0.02117 0.02500 -0.01467 11 4YY -0.02706 -0.00001 0.00320 0.00153 -0.01768 12 4ZZ 0.01123 0.00004 -0.00255 0.00124 -0.02790 13 4XY 0.01675 0.00005 -0.02035 0.00109 0.00602 14 4XZ -0.00001 0.02694 0.00008 0.00001 0.00002 15 4YZ 0.00002 0.01129 0.00003 -0.00002 -0.00001 16 2 H 1S 0.11256 -0.19059 0.05222 0.07572 -0.04202 17 2S 0.08736 -0.15803 0.05668 0.06497 -0.78199 18 3PX -0.00078 0.00741 0.00822 0.00998 -0.00265 19 3PY 0.00758 0.00265 -0.00373 -0.00480 0.00422 20 3PZ 0.00649 -0.00086 0.00347 0.00373 0.00572 21 3 H 1S 0.11238 0.19044 0.05303 0.07551 -0.04213 22 2S 0.08722 0.15788 0.05746 0.06474 -0.78334 23 3PX -0.00076 -0.00744 0.00820 0.01000 -0.00264 24 3PY 0.00758 -0.00264 -0.00373 -0.00481 0.00422 25 3PZ -0.00649 -0.00086 -0.00346 -0.00371 -0.00573 26 4 N 1S 0.00435 0.00013 -0.06863 0.05277 -0.07714 27 2S -0.01255 -0.00030 0.15197 -0.10228 0.11110 28 2PX -0.14470 -0.00097 0.35923 -0.38371 -0.16753 29 2PY -0.39156 0.00013 -0.06642 0.19772 -0.09067 30 2PZ -0.00008 -0.35137 -0.00099 0.00021 0.00037 31 3S -0.02785 -0.00045 0.25605 -0.28911 1.05682 32 3PX -0.07951 -0.00057 0.24491 -0.31471 -0.45817 33 3PY -0.20141 0.00013 -0.07989 0.15200 -0.18952 34 3PZ -0.00005 -0.16864 -0.00052 0.00023 0.00080 35 4XX 0.01671 0.00008 -0.02117 0.02500 -0.01467 36 4YY -0.02706 0.00001 -0.00320 0.00153 -0.01768 37 4ZZ 0.01123 -0.00004 0.00255 0.00124 -0.02790 38 4XY 0.01675 -0.00005 0.02035 0.00109 0.00602 39 4XZ 0.00001 0.02694 0.00008 -0.00001 -0.00002 40 4YZ -0.00002 0.01129 0.00003 0.00002 0.00001 41 5 H 1S 0.11238 -0.19044 -0.05303 0.07551 -0.04213 42 2S 0.08722 -0.15788 -0.05746 0.06474 -0.78334 43 3PX 0.00076 -0.00744 0.00820 -0.01000 0.00264 44 3PY -0.00758 -0.00264 -0.00373 0.00481 -0.00422 45 3PZ -0.00649 0.00086 0.00346 -0.00371 -0.00573 46 6 H 1S 0.11256 0.19059 -0.05222 0.07572 -0.04202 47 2S 0.08736 0.15803 -0.05668 0.06497 -0.78199 48 3PX 0.00078 0.00741 0.00822 -0.00998 0.00265 49 3PY -0.00758 0.00265 -0.00373 0.00480 -0.00422 50 3PZ 0.00649 0.00086 -0.00347 0.00373 0.00572 11 12 13 14 15 V V V V V Eigenvalues -- 0.10370 0.14917 0.16953 0.18980 0.64546 1 1 N 1S -0.10415 0.00006 -0.00008 0.03176 0.00002 2 2S 0.14764 -0.00012 0.00019 -0.09119 -0.00010 3 2PX 0.14490 -0.00041 -0.00042 0.14582 0.00026 4 2PY -0.16602 -0.00006 -0.00077 0.45471 0.00002 5 2PZ 0.00005 0.29342 0.30369 0.00063 0.11305 6 3S 1.44002 -0.00086 0.00080 -0.15671 -0.00009 7 3PX 0.35199 -0.00102 -0.00085 0.25236 0.00000 8 3PY -0.35363 -0.00011 -0.00156 0.90206 -0.00017 9 3PZ 0.00016 0.63688 0.75973 0.00154 -0.38456 10 4XX -0.01745 0.00001 -0.00002 -0.00499 -0.00023 11 4YY -0.03746 0.00001 -0.00003 0.01567 -0.00006 12 4ZZ -0.02081 0.00001 0.00005 -0.01949 0.00023 13 4XY -0.01114 0.00000 -0.00001 0.00946 -0.00001 14 4XZ 0.00001 0.01024 -0.00034 0.00002 0.12155 15 4YZ -0.00001 -0.01806 0.00010 0.00002 0.09223 16 2 H 1S -0.04305 0.06939 0.07030 -0.05807 -0.51090 17 2S -0.76189 0.98372 0.98094 -0.49195 0.27360 18 3PX -0.00384 0.00148 0.00609 -0.00097 -0.02921 19 3PY -0.00906 0.00306 -0.00314 0.01211 -0.03446 20 3PZ 0.00240 0.00079 0.00091 0.00505 0.00279 21 3 H 1S -0.04299 -0.06940 -0.07007 -0.05829 0.51133 22 2S -0.76148 -0.98231 -0.98005 -0.49535 -0.27362 23 3PX -0.00383 -0.00147 -0.00610 -0.00098 0.02920 24 3PY -0.00906 -0.00307 0.00309 0.01212 0.03447 25 3PZ -0.00240 0.00078 0.00093 -0.00505 0.00283 26 4 N 1S 0.10415 0.00006 0.00008 -0.03176 0.00002 27 2S -0.14764 -0.00012 -0.00019 0.09119 -0.00010 28 2PX 0.14490 0.00041 -0.00042 0.14582 -0.00026 29 2PY -0.16602 0.00006 -0.00077 0.45471 -0.00002 30 2PZ -0.00005 0.29342 -0.30369 -0.00063 0.11305 31 3S -1.44002 -0.00086 -0.00080 0.15671 -0.00009 32 3PX 0.35199 0.00102 -0.00085 0.25236 0.00000 33 3PY -0.35363 0.00011 -0.00156 0.90206 0.00017 34 3PZ -0.00016 0.63688 -0.75973 -0.00154 -0.38456 35 4XX 0.01745 0.00001 0.00002 0.00499 -0.00023 36 4YY 0.03746 0.00001 0.00003 -0.01567 -0.00006 37 4ZZ 0.02081 0.00001 -0.00005 0.01949 0.00023 38 4XY 0.01114 0.00000 0.00001 -0.00946 -0.00001 39 4XZ 0.00001 -0.01024 -0.00034 0.00002 -0.12155 40 4YZ -0.00001 0.01806 0.00010 0.00002 -0.09223 41 5 H 1S 0.04299 -0.06940 0.07007 0.05829 0.51133 42 2S 0.76148 -0.98231 0.98005 0.49535 -0.27362 43 3PX -0.00383 0.00147 -0.00610 -0.00098 -0.02920 44 3PY -0.00906 0.00307 0.00309 0.01212 -0.03447 45 3PZ 0.00240 0.00078 -0.00093 0.00505 0.00283 46 6 H 1S 0.04305 0.06939 -0.07030 0.05807 -0.51090 47 2S 0.76189 0.98372 -0.98094 0.49195 0.27360 48 3PX -0.00384 -0.00148 0.00609 -0.00097 0.02921 49 3PY -0.00906 -0.00306 -0.00314 0.01211 0.03446 50 3PZ -0.00240 0.00079 -0.00091 -0.00505 0.00279 16 17 18 19 20 V V V V V Eigenvalues -- 0.66888 0.68420 0.72422 0.76240 0.77212 1 1 N 1S 0.00872 0.00652 0.00310 0.00025 0.03020 2 2S 0.06064 0.08184 0.06275 -0.00352 -0.44452 3 2PX 0.42636 -0.12526 -0.64707 0.00346 0.38380 4 2PY -0.53235 -0.53198 0.09267 0.00168 0.21414 5 2PZ 0.00044 -0.00006 -0.00043 -0.49472 0.00443 6 3S -0.90701 0.16339 0.04503 0.00743 0.94537 7 3PX -0.35483 0.43245 0.88655 -0.00525 -0.57003 8 3PY 1.22898 0.71500 -0.12590 -0.00691 -0.89378 9 3PZ -0.00036 0.00005 0.00030 1.40846 -0.01234 10 4XX 0.01100 -0.00182 0.04789 -0.00067 -0.09030 11 4YY -0.09215 0.16708 -0.00011 -0.00036 -0.04586 12 4ZZ -0.01999 -0.04197 0.10792 -0.00017 -0.02045 13 4XY -0.04408 0.01571 0.02573 0.00037 0.04572 14 4XZ -0.00001 0.00007 -0.00004 -0.06319 0.00036 15 4YZ -0.00002 0.00004 0.00008 0.02867 -0.00026 16 2 H 1S -0.08483 -0.21215 0.15699 0.29220 0.35420 17 2S 0.06139 0.03002 -0.25582 0.25420 0.00411 18 3PX -0.00792 0.01495 0.02571 -0.01069 -0.01214 19 3PY -0.02391 0.03746 0.03303 -0.05986 0.02829 20 3PZ 0.02304 -0.00291 -0.05993 0.04264 -0.01836 21 3 H 1S -0.08509 -0.21172 0.15732 -0.28636 0.35848 22 2S 0.06149 0.02982 -0.25592 -0.25447 0.00903 23 3PX -0.00791 0.01497 0.02560 0.01040 -0.01237 24 3PY -0.02394 0.03747 0.03299 0.06038 0.02720 25 3PZ -0.02306 0.00293 0.05995 0.04298 0.01761 26 4 N 1S -0.00872 0.00652 0.00310 -0.00025 -0.03020 27 2S -0.06064 0.08184 0.06275 0.00352 0.44452 28 2PX 0.42636 0.12526 0.64707 0.00346 0.38380 29 2PY -0.53235 0.53198 -0.09267 0.00168 0.21414 30 2PZ -0.00044 -0.00006 -0.00043 0.49472 -0.00443 31 3S 0.90701 0.16339 0.04503 -0.00743 -0.94537 32 3PX -0.35483 -0.43245 -0.88655 -0.00525 -0.57003 33 3PY 1.22898 -0.71500 0.12590 -0.00691 -0.89378 34 3PZ 0.00036 0.00005 0.00030 -1.40846 0.01234 35 4XX -0.01100 -0.00182 0.04789 0.00067 0.09030 36 4YY 0.09215 0.16708 -0.00011 0.00036 0.04586 37 4ZZ 0.01999 -0.04197 0.10792 0.00017 0.02045 38 4XY 0.04408 0.01571 0.02573 -0.00037 -0.04572 39 4XZ -0.00001 -0.00007 0.00004 -0.06319 0.00036 40 4YZ -0.00002 -0.00004 -0.00008 0.02867 -0.00026 41 5 H 1S 0.08509 -0.21172 0.15732 0.28636 -0.35848 42 2S -0.06149 0.02982 -0.25592 0.25447 -0.00903 43 3PX -0.00791 -0.01497 -0.02560 0.01040 -0.01237 44 3PY -0.02394 -0.03747 -0.03299 0.06038 0.02720 45 3PZ 0.02306 0.00293 0.05995 -0.04298 -0.01761 46 6 H 1S 0.08483 -0.21215 0.15699 -0.29220 -0.35420 47 2S -0.06139 0.03002 -0.25582 -0.25420 -0.00411 48 3PX -0.00792 -0.01495 -0.02571 -0.01069 -0.01214 49 3PY -0.02391 -0.03746 -0.03303 -0.05986 0.02829 50 3PZ -0.02304 -0.00291 -0.05993 -0.04264 0.01836 21 22 23 24 25 V V V V V Eigenvalues -- 0.86182 0.89511 0.91339 0.91489 1.14840 1 1 N 1S 0.00001 -0.00004 0.02608 0.01730 -0.05122 2 2S -0.00014 0.00017 -0.43725 -0.63092 -0.87786 3 2PX 0.00066 0.00038 -0.39628 0.00591 -0.15611 4 2PY 0.00000 0.00037 -0.34087 -0.32829 0.13909 5 2PZ -0.42931 -0.68607 -0.00030 -0.00066 0.00030 6 3S 0.00021 -0.00033 0.69245 1.30450 1.95118 7 3PX -0.00087 -0.00072 0.66105 -0.11534 0.74704 8 3PY -0.00012 -0.00029 1.03165 0.36812 0.06375 9 3PZ 0.53562 1.18370 0.00055 0.00127 -0.00058 10 4XX -0.00036 0.00000 -0.03826 -0.11628 0.06757 11 4YY -0.00003 0.00002 -0.11861 -0.15791 -0.23146 12 4ZZ 0.00030 -0.00005 0.05907 0.03284 -0.33837 13 4XY -0.00012 -0.00004 0.07735 0.00561 0.00538 14 4XZ 0.19629 0.10435 -0.00007 -0.00010 0.00033 15 4YZ 0.03675 0.04875 0.00004 0.00009 -0.00005 16 2 H 1S -0.48478 -0.17104 0.33705 0.42195 -0.29402 17 2S 0.90876 0.98594 -0.92360 -0.61936 -0.50013 18 3PX -0.07172 -0.06415 0.04050 0.00936 0.09555 19 3PY -0.02076 0.00548 0.00845 -0.00265 -0.02074 20 3PZ 0.04578 0.07291 -0.08626 -0.07637 0.06720 21 3 H 1S 0.48502 0.17004 0.33724 0.42187 -0.29394 22 2S -0.90874 -0.98521 -0.92393 -0.62090 -0.49839 23 3PX 0.07154 0.06414 0.04036 0.00930 0.09568 24 3PY 0.02075 -0.00552 0.00846 -0.00262 -0.02069 25 3PZ 0.04596 0.07282 0.08633 0.07654 -0.06715 26 4 N 1S -0.00001 -0.00004 -0.02608 0.01730 -0.05122 27 2S 0.00014 0.00017 0.43725 -0.63092 -0.87786 28 2PX 0.00066 -0.00038 -0.39628 -0.00591 0.15611 29 2PY 0.00000 -0.00037 -0.34087 0.32829 -0.13909 30 2PZ 0.42931 -0.68607 0.00030 -0.00066 0.00030 31 3S -0.00021 -0.00033 -0.69245 1.30450 1.95118 32 3PX -0.00087 0.00072 0.66105 0.11534 -0.74704 33 3PY -0.00012 0.00029 1.03165 -0.36812 -0.06375 34 3PZ -0.53562 1.18370 -0.00055 0.00127 -0.00058 35 4XX 0.00036 0.00000 0.03826 -0.11628 0.06757 36 4YY 0.00003 0.00002 0.11861 -0.15791 -0.23146 37 4ZZ -0.00030 -0.00005 -0.05907 0.03284 -0.33837 38 4XY 0.00012 -0.00004 -0.07735 0.00561 0.00538 39 4XZ 0.19629 -0.10435 -0.00007 0.00010 -0.00033 40 4YZ 0.03675 -0.04875 0.00004 -0.00009 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0.00000 0.00000 0.00000 36 4YY -0.00068 -0.00391 0.00000 0.00000 0.00000 37 4ZZ -0.00065 -0.00379 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00155 0.02515 0.03225 0.00424 0.06022 42 2S 0.00044 -0.00568 0.01407 0.00175 0.02682 43 3PX -0.00018 0.00225 -0.00039 0.00040 0.00237 44 3PY -0.00001 0.00009 0.00035 0.00103 0.00039 45 3PZ -0.00023 0.00286 0.00276 0.00033 0.00022 46 6 H 1S -0.00155 0.02515 0.03241 0.00423 0.06007 47 2S 0.00044 -0.00568 0.01414 0.00175 0.02675 48 3PX -0.00018 0.00225 -0.00039 0.00040 0.00238 49 3PY -0.00001 0.00009 0.00035 0.00103 0.00039 50 3PZ -0.00023 0.00285 0.00277 0.00033 0.00021 31 32 33 34 35 31 3S 0.66387 32 3PX 0.00000 0.33676 33 3PY 0.00000 0.00000 0.14217 34 3PZ 0.00000 0.00000 0.00000 0.11163 35 4XX -0.02186 0.00000 0.00000 0.00000 0.00306 36 4YY -0.00585 0.00000 0.00000 0.00000 -0.00026 37 4ZZ -0.00356 0.00000 0.00000 0.00000 0.00021 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.02491 0.03521 0.00163 0.04995 0.00201 42 2S -0.03496 0.02697 0.00086 0.03573 0.00338 43 3PX 0.00221 0.00121 0.00019 0.00069 0.00001 44 3PY -0.00006 0.00017 0.00118 0.00011 0.00001 45 3PZ 0.00162 0.00099 0.00004 -0.00003 0.00009 46 6 H 1S 0.02490 0.03537 0.00163 0.04981 0.00203 47 2S -0.03496 0.02709 0.00086 0.03562 0.00340 48 3PX 0.00221 0.00120 0.00019 0.00069 0.00001 49 3PY -0.00006 0.00017 0.00118 0.00011 0.00001 50 3PZ 0.00161 0.00099 0.00004 -0.00003 0.00009 36 37 38 39 40 36 4YY 0.00271 37 4ZZ -0.00020 0.00052 38 4XY 0.00000 0.00000 0.00141 39 4XZ 0.00000 0.00000 0.00000 0.00240 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00053 41 5 H 1S -0.00144 0.00022 0.00022 0.00494 0.00007 42 2S -0.00199 0.00072 0.00002 0.00076 0.00003 43 3PX -0.00003 -0.00003 0.00001 0.00003 0.00000 44 3PY -0.00002 -0.00003 0.00006 0.00004 0.00000 45 3PZ -0.00009 -0.00001 0.00002 0.00002 0.00000 46 6 H 1S -0.00144 0.00020 0.00022 0.00494 0.00007 47 2S -0.00199 0.00070 0.00002 0.00076 0.00003 48 3PX -0.00003 -0.00003 0.00001 0.00004 0.00000 49 3PY -0.00002 -0.00003 0.00006 0.00004 0.00000 50 3PZ -0.00009 -0.00001 0.00002 0.00002 0.00000 41 42 43 44 45 41 5 H 1S 0.21691 42 2S 0.08847 0.10036 43 3PX 0.00000 0.00000 0.00071 44 3PY 0.00000 0.00000 0.00000 0.00026 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 6 H 1S -0.00102 -0.00930 0.00000 0.00000 0.00033 47 2S -0.00929 -0.01765 0.00000 0.00000 0.00029 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00033 0.00030 0.00000 0.00000 0.00004 46 47 48 49 50 46 6 H 1S 0.21691 47 2S 0.08846 0.10034 48 3PX 0.00000 0.00000 0.00071 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 Gross orbital populations: 1 1 1 N 1S 1.99213 2 2S 0.80821 3 2PX 0.95343 4 2PY 0.68340 5 2PZ 0.77603 6 3S 0.91403 7 3PX 0.64683 8 3PY 0.33687 9 3PZ 0.39517 10 4XX -0.02331 11 4YY 0.00445 12 4ZZ -0.00853 13 4XY 0.00651 14 4XZ 0.01418 15 4YZ 0.00421 16 2 H 1S 0.52185 17 2S 0.20317 18 3PX 0.00931 19 3PY 0.00409 20 3PZ 0.00975 21 3 H 1S 0.52185 22 2S 0.20322 23 3PX 0.00930 24 3PY 0.00409 25 3PZ 0.00976 26 4 N 1S 1.99213 27 2S 0.80821 28 2PX 0.95343 29 2PY 0.68340 30 2PZ 0.77603 31 3S 0.91403 32 3PX 0.64683 33 3PY 0.33687 34 3PZ 0.39517 35 4XX -0.02331 36 4YY 0.00445 37 4ZZ -0.00853 38 4XY 0.00651 39 4XZ 0.01418 40 4YZ 0.00421 41 5 H 1S 0.52185 42 2S 0.20322 43 3PX 0.00930 44 3PY 0.00409 45 3PZ 0.00976 46 6 H 1S 0.52185 47 2S 0.20317 48 3PX 0.00931 49 3PY 0.00409 50 3PZ 0.00975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.759715 0.327589 0.327573 0.169990 -0.040585 -0.040670 2 H 0.327589 0.495815 -0.035965 -0.040670 0.006577 -0.005179 3 H 0.327573 -0.035965 0.495860 -0.040585 -0.005239 0.006577 4 N 0.169990 -0.040670 -0.040585 6.759715 0.327573 0.327589 5 H -0.040585 0.006577 -0.005239 0.327573 0.495860 -0.035965 6 H -0.040670 -0.005179 0.006577 0.327589 -0.035965 0.495815 Mulliken charges: 1 1 N -0.503612 2 H 0.251832 3 H 0.251779 4 N -0.503612 5 H 0.251779 6 H 0.251832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 4 N 0.000000 APT charges: 1 1 N -0.215531 2 H 0.107781 3 H 0.107750 4 N -0.215531 5 H 0.107750 6 H 0.107781 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 4 N 0.000000 Electronic spatial extent (au): = 83.7902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0030 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4176 YY= -13.9500 ZZ= -10.6460 XY= 4.2190 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7464 YY= -1.2788 ZZ= 2.0252 XY= 4.2190 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0055 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0022 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0047 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.6741 YYYY= -64.0503 ZZZZ= -17.6580 XXXY= -1.7725 XXXZ= 0.0000 YYYX= 1.6197 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.4033 XXZZ= -4.9978 YYZZ= -11.5443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9909 N-N= 4.085973338309D+01 E-N=-3.429228990913D+02 KE= 1.108611272052D+02 Symmetry A KE= 5.707611105041D+01 Symmetry B KE= 5.378501615482D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.337041 21.961861 2 O -14.336938 21.964481 3 O -0.933966 1.836416 4 O -0.750091 1.886882 5 O -0.508690 1.251946 6 O -0.431456 1.618355 7 O -0.400522 1.447470 8 O -0.347140 1.593675 9 O -0.201023 1.869479 10 V 0.077018 1.014496 11 V 0.103700 1.474816 12 V 0.149172 1.042430 13 V 0.169527 1.103512 14 V 0.189802 2.140170 15 V 0.645459 1.723514 16 V 0.668876 2.736094 17 V 0.684198 2.073781 18 V 0.724224 2.710051 19 V 0.762397 1.959518 20 V 0.772122 2.406157 21 V 0.861825 2.581723 22 V 0.895114 2.958740 23 V 0.913395 2.817688 24 V 0.914885 2.557103 25 V 1.148398 2.163192 26 V 1.289857 2.286730 27 V 1.367527 2.387580 28 V 1.390661 2.374161 29 V 1.600233 2.731301 30 V 1.782951 2.763035 31 V 1.986322 3.220161 32 V 2.024882 3.117082 33 V 2.070192 3.427809 34 V 2.224404 3.231050 35 V 2.247429 3.076671 36 V 2.275515 3.354491 37 V 2.301504 3.465804 38 V 2.450446 3.479553 39 V 2.470768 3.497599 40 V 2.639978 4.070943 41 V 2.765711 3.775206 42 V 2.826561 3.942140 43 V 2.945243 4.004721 44 V 2.945671 3.976013 45 V 3.213777 5.780202 46 V 3.328212 5.602533 47 V 3.333750 5.187586 48 V 3.584940 5.431596 49 V 3.795806 8.827106 50 V 4.024400 9.344997 Total kinetic energy from orbitals= 1.108611272052D+02 Exact polarizability: 12.830 3.955 18.045 0.000 0.000 17.208 Approx polarizability: 16.157 4.459 22.712 0.000 0.000 22.649 ******************************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: HYD opt Storage needed: 7784 in NPA, 10201 in NBO ( 268435228 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99977 -14.20361 2 N 1 S Val( 2S) 1.52296 -0.58205 3 N 1 S Ryd( 3S) 0.00182 1.32259 4 N 1 S Ryd( 4S) 0.00002 3.76098 5 N 1 px Val( 2p) 1.71889 -0.21156 6 N 1 px Ryd( 3p) 0.00487 0.78744 7 N 1 py Val( 2p) 1.11318 -0.16193 8 N 1 py Ryd( 3p) 0.00285 0.74792 9 N 1 pz Val( 2p) 1.36870 -0.17437 10 N 1 pz Ryd( 3p) 0.00095 0.81038 11 N 1 dxy Ryd( 3d) 0.00143 2.06934 12 N 1 dxz Ryd( 3d) 0.00188 2.62768 13 N 1 dyz Ryd( 3d) 0.00052 2.09158 14 N 1 dx2y2 Ryd( 3d) 0.00239 2.27094 15 N 1 dz2 Ryd( 3d) 0.00072 2.20927 16 H 2 S Val( 1S) 0.62627 0.12583 17 H 2 S Ryd( 2S) 0.00173 0.60702 18 H 2 px Ryd( 2p) 0.00072 2.55919 19 H 2 py Ryd( 2p) 0.00027 2.35174 20 H 2 pz Ryd( 2p) 0.00053 2.75401 21 H 3 S Val( 1S) 0.62630 0.12577 22 H 3 S Ryd( 2S) 0.00173 0.60702 23 H 3 px Ryd( 2p) 0.00072 2.55801 24 H 3 py Ryd( 2p) 0.00027 2.35171 25 H 3 pz Ryd( 2p) 0.00053 2.75510 26 N 4 S Cor( 1S) 1.99977 -14.20361 27 N 4 S Val( 2S) 1.52296 -0.58205 28 N 4 S Ryd( 3S) 0.00182 1.32259 29 N 4 S Ryd( 4S) 0.00002 3.76098 30 N 4 px Val( 2p) 1.71889 -0.21156 31 N 4 px Ryd( 3p) 0.00487 0.78744 32 N 4 py Val( 2p) 1.11318 -0.16193 33 N 4 py Ryd( 3p) 0.00285 0.74792 34 N 4 pz Val( 2p) 1.36870 -0.17437 35 N 4 pz Ryd( 3p) 0.00095 0.81038 36 N 4 dxy Ryd( 3d) 0.00143 2.06934 37 N 4 dxz Ryd( 3d) 0.00188 2.62768 38 N 4 dyz Ryd( 3d) 0.00052 2.09158 39 N 4 dx2y2 Ryd( 3d) 0.00239 2.27094 40 N 4 dz2 Ryd( 3d) 0.00072 2.20927 41 H 5 S Val( 1S) 0.62630 0.12577 42 H 5 S Ryd( 2S) 0.00173 0.60702 43 H 5 px Ryd( 2p) 0.00072 2.55801 44 H 5 py Ryd( 2p) 0.00027 2.35171 45 H 5 pz Ryd( 2p) 0.00053 2.75510 46 H 6 S Val( 1S) 0.62627 0.12583 47 H 6 S Ryd( 2S) 0.00173 0.60702 48 H 6 px Ryd( 2p) 0.00072 2.55919 49 H 6 py Ryd( 2p) 0.00027 2.35174 50 H 6 pz Ryd( 2p) 0.00053 2.75401 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.74095 1.99977 5.72373 0.01745 7.74095 H 2 0.37049 0.00000 0.62627 0.00324 0.62951 H 3 0.37046 0.00000 0.62630 0.00325 0.62954 N 4 -0.74095 1.99977 5.72373 0.01745 7.74095 H 5 0.37046 0.00000 0.62630 0.00325 0.62954 H 6 0.37049 0.00000 0.62627 0.00324 0.62951 ======================================================================= * Total * 0.00000 3.99953 13.95258 0.04788 18.00000 Natural Population -------------------------------------------------------- Core 3.99953 ( 99.9884% of 4) Valence 13.95258 ( 99.6613% of 14) Natural Minimal Basis 17.95212 ( 99.7340% of 18) Natural Rydberg Basis 0.04788 ( 0.2660% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.52)2p( 4.20)3p( 0.01)3d( 0.01) H 2 1S( 0.63) H 3 1S( 0.63) N 4 [core]2S( 1.52)2p( 4.20)3p( 0.01)3d( 0.01) H 5 1S( 0.63) H 6 1S( 0.63) 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 17.95770 0.04230 2 5 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99953 ( 99.988% of 4) Valence Lewis 13.95817 ( 99.701% of 14) ================== ============================ Total Lewis 17.95770 ( 99.765% of 18) ----------------------------------------------------- Valence non-Lewis 0.02436 ( 0.135% of 18) Rydberg non-Lewis 0.01794 ( 0.100% of 18) ================== ============================ Total non-Lewis 0.04230 ( 0.235% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99218) BD ( 1) N 1 - H 2 ( 68.73%) 0.8291* N 1 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 -0.0043 0.0000 0.4640 -0.0052 0.2266 0.0217 -0.7060 -0.0164 0.0064 -0.0261 0.0025 0.0158 0.0026 ( 31.27%) 0.5592* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 -0.0163 -0.0085 0.0252 2. (1.99218) BD ( 1) N 1 - H 3 ( 68.73%) 0.8291* N 1 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 -0.0043 0.0000 0.4627 -0.0052 0.2267 0.0217 0.7068 0.0164 0.0064 0.0261 -0.0025 0.0157 0.0027 ( 31.27%) 0.5592* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 -0.0163 -0.0085 -0.0252 3. (1.99679) BD ( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 20.05%)p 3.98( 79.80%)d 0.01( 0.15%) -0.0001 -0.4472 0.0233 -0.0022 0.0270 0.0151 0.8921 0.0342 0.0000 0.0000 0.0152 0.0000 0.0000 0.0325 0.0142 ( 50.00%) 0.7071* N 4 s( 20.05%)p 3.98( 79.80%)d 0.01( 0.15%) -0.0001 -0.4472 0.0233 -0.0022 -0.0270 -0.0151 -0.8921 -0.0342 0.0000 0.0000 0.0152 0.0000 0.0000 0.0325 0.0142 4. (1.99218) BD ( 1) N 4 - H 5 ( 68.73%) 0.8291* N 4 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 -0.0043 0.0000 -0.4627 0.0052 -0.2267 -0.0217 0.7068 0.0164 0.0064 -0.0261 0.0025 0.0157 0.0027 ( 31.27%) 0.5592* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 0.0163 0.0085 -0.0252 5. (1.99218) BD ( 1) N 4 - H 6 ( 68.73%) 0.8291* N 4 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 0.4828 -0.0043 0.0000 -0.4640 0.0052 -0.2266 -0.0217 -0.7060 -0.0164 0.0064 0.0261 -0.0025 0.0158 0.0026 ( 31.27%) 0.5592* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 0.0163 0.0085 0.0252 6. (1.99977) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99977) CR ( 1) N 4 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99632) LP ( 1) N 1 s( 33.36%)p 2.00( 66.56%)d 0.00( 0.08%) 0.0001 0.5774 0.0135 -0.0010 -0.7527 0.0409 0.3118 -0.0132 -0.0007 0.0000 0.0160 0.0000 0.0000 -0.0174 0.0157 9. (1.99632) LP ( 1) N 4 s( 33.36%)p 2.00( 66.56%)d 0.00( 0.08%) 0.0001 0.5774 0.0135 -0.0010 0.7527 -0.0409 -0.3118 0.0132 -0.0007 0.0000 0.0160 0.0000 0.0000 -0.0174 0.0157 10. (0.00277) RY*( 1) N 1 s( 32.77%)p 1.39( 45.42%)d 0.67( 21.81%) 0.0000 -0.0014 0.5702 0.0503 0.0299 0.6660 -0.0175 0.0972 0.0000 0.0005 -0.4367 -0.0001 0.0000 -0.1606 -0.0394 11. (0.00070) RY*( 2) N 1 s( 0.00%)p 1.00( 26.37%)d 2.79( 73.63%) 0.0000 0.0000 0.0008 0.0001 0.0000 -0.0007 0.0000 0.0004 0.0081 -0.5135 -0.0004 0.1830 0.8383 -0.0002 -0.0004 12. (0.00015) RY*( 3) N 1 s( 4.50%)p 9.28( 41.72%)d11.96( 53.78%) 0.0000 0.0087 -0.0256 0.2103 -0.0233 -0.5403 0.0289 0.3521 -0.0001 0.0025 -0.5958 -0.0001 0.0005 -0.4100 -0.1214 13. (0.00007) RY*( 4) N 1 s( 1.97%)p41.04( 80.82%)d 8.74( 17.21%) 14. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00( 72.70%)d 0.38( 27.30%) 15. (0.00000) RY*( 6) N 1 s( 64.75%)p 0.46( 29.63%)d 0.09( 5.61%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 1.06%)d93.05( 98.94%) 17. (0.00000) RY*( 8) N 1 s( 95.36%)p 0.01( 1.24%)d 0.04( 3.40%) 18. (0.00000) RY*( 9) N 1 s( 0.56%)p 1.69( 0.95%)d99.99( 98.48%) 19. (0.00000) RY*(10) N 1 s( 0.05%)p11.87( 0.55%)d99.99( 99.41%) 20. (0.00174) RY*( 1) H 2 s( 99.41%)p 0.01( 0.59%) 0.0043 0.9971 0.0532 0.0544 -0.0083 21. (0.00063) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) -0.0064 0.0342 -0.9326 0.2456 -0.2621 22. (0.00026) RY*( 3) H 2 s( 0.20%)p99.99( 99.80%) 0.0055 0.0449 -0.0678 -0.8385 -0.5388 23. (0.00001) RY*( 4) H 2 s( 0.36%)p99.99( 99.64%) 24. (0.00174) RY*( 1) H 3 s( 99.42%)p 0.01( 0.58%) 0.0043 0.9971 0.0531 0.0543 0.0085 25. (0.00063) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) -0.0064 0.0341 -0.9330 0.2459 0.2603 26. (0.00026) RY*( 3) H 3 s( 0.20%)p99.99( 99.80%) 0.0055 0.0448 -0.0691 -0.8384 0.5387 27. (0.00001) RY*( 4) H 3 s( 0.36%)p99.99( 99.64%) 28. (0.00277) RY*( 1) N 4 s( 32.77%)p 1.39( 45.42%)d 0.67( 21.81%) 0.0000 -0.0014 0.5702 0.0503 -0.0299 -0.6660 0.0175 -0.0972 0.0000 0.0005 -0.4367 0.0001 0.0000 -0.1606 -0.0394 29. (0.00070) RY*( 2) N 4 s( 0.00%)p 1.00( 26.37%)d 2.79( 73.63%) 0.0000 0.0000 0.0008 0.0001 0.0000 0.0007 0.0000 -0.0004 0.0081 -0.5135 -0.0004 -0.1830 -0.8383 -0.0002 -0.0004 30. (0.00015) RY*( 3) N 4 s( 4.50%)p 9.28( 41.72%)d11.96( 53.78%) 0.0000 0.0087 -0.0256 0.2103 0.0233 0.5403 -0.0289 -0.3521 -0.0001 0.0025 -0.5958 0.0001 -0.0005 -0.4100 -0.1214 31. (0.00007) RY*( 4) N 4 s( 1.97%)p41.04( 80.82%)d 8.74( 17.21%) 32. (0.00000) RY*( 5) N 4 s( 0.00%)p 1.00( 72.70%)d 0.38( 27.30%) 33. (0.00000) RY*( 6) N 4 s( 64.75%)p 0.46( 29.63%)d 0.09( 5.61%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 1.06%)d93.05( 98.94%) 35. (0.00000) RY*( 8) N 4 s( 95.36%)p 0.01( 1.24%)d 0.04( 3.40%) 36. (0.00000) RY*( 9) N 4 s( 0.56%)p 1.69( 0.95%)d99.99( 98.48%) 37. (0.00000) RY*(10) N 4 s( 0.05%)p11.87( 0.55%)d99.99( 99.41%) 38. (0.00174) RY*( 1) H 5 s( 99.42%)p 0.01( 0.58%) 0.0043 0.9971 -0.0531 -0.0543 0.0085 39. (0.00063) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) -0.0064 0.0341 0.9330 -0.2459 0.2603 40. (0.00026) RY*( 3) H 5 s( 0.20%)p99.99( 99.80%) 0.0055 0.0448 0.0691 0.8384 0.5387 41. (0.00001) RY*( 4) H 5 s( 0.36%)p99.99( 99.64%) 42. (0.00174) RY*( 1) H 6 s( 99.41%)p 0.01( 0.59%) 0.0043 0.9971 -0.0532 -0.0544 -0.0083 43. (0.00063) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) -0.0064 0.0342 0.9326 -0.2456 -0.2621 44. (0.00026) RY*( 3) H 6 s( 0.20%)p99.99( 99.80%) 0.0055 0.0449 0.0678 0.8385 -0.5388 45. (0.00001) RY*( 4) H 6 s( 0.36%)p99.99( 99.64%) 46. (0.00583) BD*( 1) N 1 - H 2 ( 31.27%) 0.5592* N 1 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 0.0043 0.0000 -0.4640 0.0052 -0.2266 -0.0217 0.7060 0.0164 -0.0064 0.0261 -0.0025 -0.0158 -0.0026 ( 68.73%) -0.8291* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 0.0163 0.0085 -0.0252 47. (0.00582) BD*( 1) N 1 - H 3 ( 31.27%) 0.5592* N 1 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 0.0043 0.0000 -0.4627 0.0052 -0.2267 -0.0217 -0.7068 -0.0164 -0.0064 -0.0261 0.0025 -0.0157 -0.0027 ( 68.73%) -0.8291* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 0.0163 0.0085 0.0252 48. (0.00108) BD*( 1) N 1 - N 4 ( 50.00%) 0.7071* N 1 s( 20.05%)p 3.98( 79.80%)d 0.01( 0.15%) -0.0001 -0.4472 0.0233 -0.0022 0.0270 0.0151 0.8921 0.0342 0.0000 0.0000 0.0152 0.0000 0.0000 0.0325 0.0142 ( 50.00%) -0.7071* N 4 s( 20.05%)p 3.98( 79.80%)d 0.01( 0.15%) -0.0001 -0.4472 0.0233 -0.0022 -0.0270 -0.0151 -0.8921 -0.0342 0.0000 0.0000 0.0152 0.0000 0.0000 0.0325 0.0142 49. (0.00582) BD*( 1) N 4 - H 5 ( 31.27%) 0.5592* N 4 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 0.0043 0.0000 0.4627 -0.0052 0.2267 0.0217 -0.7068 -0.0164 -0.0064 0.0261 -0.0025 -0.0157 -0.0027 ( 68.73%) -0.8291* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0163 -0.0085 0.0252 50. (0.00583) BD*( 1) N 4 - H 6 ( 31.27%) 0.5592* N 4 s( 23.31%)p 3.29( 76.59%)d 0.00( 0.10%) 0.0000 -0.4828 0.0043 0.0000 0.4640 -0.0052 0.2266 0.0217 0.7060 0.0164 -0.0064 -0.0261 0.0025 -0.0158 -0.0026 ( 68.73%) -0.8291* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0163 -0.0085 -0.0252 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 2 141.0 21.3 144.2 28.4 5.4 -- -- -- 2. BD ( 1) N 1 - H 3 38.9 21.3 35.7 28.5 5.3 -- -- -- 3. BD ( 1) N 1 - N 4 90.0 270.0 90.0 267.4 2.6 90.0 87.4 2.6 4. BD ( 1) N 4 - H 5 38.9 201.3 35.7 208.5 5.3 -- -- -- 5. BD ( 1) N 4 - H 6 141.0 201.3 144.2 208.4 5.4 -- -- -- 8. LP ( 1) N 1 -- -- 90.0 157.2 -- -- -- -- 9. LP ( 1) N 4 -- -- 90.0 337.2 -- -- -- -- 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 1. BD ( 1) N 1 - H 2 / 28. RY*( 1) N 4 0.59 1.73 0.028 1. BD ( 1) N 1 - H 2 / 49. BD*( 1) N 4 - H 5 2.25 1.07 0.044 2. BD ( 1) N 1 - H 3 / 28. RY*( 1) N 4 0.58 1.73 0.028 2. BD ( 1) N 1 - H 3 / 50. BD*( 1) N 4 - H 6 2.25 1.07 0.044 4. BD ( 1) N 4 - H 5 / 10. RY*( 1) N 1 0.58 1.73 0.028 4. BD ( 1) N 4 - H 5 / 46. BD*( 1) N 1 - H 2 2.25 1.07 0.044 5. BD ( 1) N 4 - H 6 / 10. RY*( 1) N 1 0.59 1.73 0.028 5. BD ( 1) N 4 - H 6 / 47. BD*( 1) N 1 - H 3 2.25 1.07 0.044 6. CR ( 1) N 1 / 31. RY*( 4) N 4 0.62 15.22 0.087 7. CR ( 1) N 4 / 13. RY*( 4) N 1 0.62 15.22 0.087 8. LP ( 1) N 1 / 21. RY*( 2) H 2 0.87 2.73 0.043 8. LP ( 1) N 1 / 25. RY*( 2) H 3 0.87 2.73 0.043 8. LP ( 1) N 1 / 28. RY*( 1) N 4 1.06 1.49 0.036 9. LP ( 1) N 4 / 10. RY*( 1) N 1 1.06 1.49 0.036 9. LP ( 1) N 4 / 39. RY*( 2) H 5 0.87 2.73 0.043 9. LP ( 1) N 4 / 43. RY*( 2) H 6 0.87 2.73 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - H 2 1.99218 -0.60274 49(v),28(v) 2. BD ( 1) N 1 - H 3 1.99218 -0.60277 50(v),28(v) 3. BD ( 1) N 1 - N 4 1.99679 -0.68326 4. BD ( 1) N 4 - H 5 1.99218 -0.60277 46(v),10(v) 5. BD ( 1) N 4 - H 6 1.99218 -0.60274 47(v),10(v) 6. CR ( 1) N 1 1.99977 -14.20334 31(v) 7. CR ( 1) N 4 1.99977 -14.20334 13(v) 8. LP ( 1) N 1 1.99632 -0.35999 28(v),25(v),21(v) 9. LP ( 1) N 4 1.99632 -0.35999 10(v),39(v),43(v) 10. RY*( 1) N 1 0.00277 1.13201 11. RY*( 2) N 1 0.00070 1.83359 12. RY*( 3) N 1 0.00015 1.64367 13. RY*( 4) N 1 0.00007 1.02033 14. RY*( 5) N 1 0.00000 1.16808 15. RY*( 6) N 1 0.00000 1.29913 16. RY*( 7) N 1 0.00000 2.52034 17. RY*( 8) N 1 0.00000 3.72860 18. RY*( 9) N 1 0.00000 2.17866 19. RY*( 10) N 1 0.00000 2.15529 20. RY*( 1) H 2 0.00174 0.62942 21. RY*( 2) H 2 0.00063 2.37186 22. RY*( 3) H 2 0.00026 2.33817 23. RY*( 4) H 2 0.00001 2.92180 24. RY*( 1) H 3 0.00174 0.62941 25. RY*( 2) H 3 0.00063 2.37183 26. RY*( 3) H 3 0.00026 2.33806 27. RY*( 4) H 3 0.00001 2.92183 28. RY*( 1) N 4 0.00277 1.13201 29. RY*( 2) N 4 0.00070 1.83359 30. RY*( 3) N 4 0.00015 1.64367 31. RY*( 4) N 4 0.00007 1.02033 32. RY*( 5) N 4 0.00000 1.16808 33. RY*( 6) N 4 0.00000 1.29913 34. RY*( 7) N 4 0.00000 2.52034 35. RY*( 8) N 4 0.00000 3.72860 36. RY*( 9) N 4 0.00000 2.17866 37. RY*( 10) N 4 0.00000 2.15529 38. RY*( 1) H 5 0.00174 0.62941 39. RY*( 2) H 5 0.00063 2.37183 40. RY*( 3) H 5 0.00026 2.33806 41. RY*( 4) H 5 0.00001 2.92183 42. RY*( 1) H 6 0.00174 0.62942 43. RY*( 2) H 6 0.00063 2.37186 44. RY*( 3) H 6 0.00026 2.33817 45. RY*( 4) H 6 0.00001 2.92180 46. BD*( 1) N 1 - H 2 0.00583 0.47171 47. BD*( 1) N 1 - H 3 0.00582 0.47167 48. BD*( 1) N 1 - N 4 0.00108 0.24996 49. BD*( 1) N 4 - H 5 0.00582 0.47167 50. BD*( 1) N 4 - H 6 0.00583 0.47171 ------------------------------- Total Lewis 17.95770 ( 99.7650%) Valence non-Lewis 0.02436 ( 0.1354%) Rydberg non-Lewis 0.01794 ( 0.0997%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.4991 -7.9648 -0.0014 -0.0011 -0.0006 44.8096 Low frequencies --- 171.1067 940.7833 1072.7329 Diagonal vibrational polarizability: 1.5080066 3.0860696 118.6939068 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 171.1067 940.7833 1072.7329 Red. masses -- 1.0470 10.2280 1.1363 Frc consts -- 0.0181 5.3336 0.7704 IR Inten -- 129.1005 0.0000 178.8525 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.04 0.59 0.00 0.04 -0.06 0.00 2 1 0.42 -0.02 0.27 0.26 0.08 0.04 -0.29 0.39 -0.09 3 1 -0.42 0.02 0.27 0.26 0.08 -0.04 -0.29 0.39 0.09 4 7 0.00 0.00 -0.04 0.04 -0.59 0.00 0.04 -0.06 0.00 5 1 0.42 -0.02 0.27 -0.26 -0.08 -0.04 -0.29 0.39 -0.09 6 1 -0.42 0.02 0.27 -0.26 -0.08 0.04 -0.29 0.39 0.09 4 5 6 A A B Frequencies -- 1115.4689 1263.7975 1492.7885 Red. masses -- 1.0126 1.2574 1.1842 Frc consts -- 0.7423 1.1832 1.5548 IR Inten -- 1.0181 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.10 0.02 0.00 0.00 0.00 0.08 2 1 -0.04 0.49 0.09 -0.27 0.40 -0.13 0.02 -0.49 -0.03 3 1 0.04 -0.49 0.09 -0.27 0.39 0.13 -0.03 0.49 -0.03 4 7 0.00 0.00 -0.01 -0.10 -0.02 0.00 0.00 0.00 -0.08 5 1 -0.04 0.49 0.09 0.27 -0.39 0.13 -0.03 0.49 0.03 6 1 0.04 -0.49 0.09 0.27 -0.40 -0.13 0.02 -0.49 0.03 7 8 9 B A A Frequencies -- 1644.4171 1704.1865 3417.0104 Red. masses -- 1.0943 1.0318 1.0511 Frc consts -- 1.7435 1.7655 7.2310 IR Inten -- 40.2705 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.04 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.00 2 1 -0.29 -0.28 -0.30 0.27 0.31 0.28 0.27 0.11 -0.41 3 1 -0.29 -0.28 0.30 0.27 0.31 -0.28 0.26 0.11 0.41 4 7 0.04 0.04 0.00 0.02 0.03 0.00 0.04 0.02 0.00 5 1 -0.29 -0.28 -0.30 -0.27 -0.31 -0.28 -0.26 -0.11 0.41 6 1 -0.29 -0.28 0.30 -0.27 -0.31 0.28 -0.27 -0.11 -0.41 10 11 12 B B A Frequencies -- 3435.6230 3495.0134 3515.3936 Red. masses -- 1.0514 1.0926 1.0891 Frc consts -- 7.3116 7.8632 7.9302 IR Inten -- 4.7014 0.0000 2.6214 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 2 1 -0.26 -0.11 0.41 -0.29 -0.11 0.39 0.29 0.11 -0.39 3 1 -0.26 -0.11 -0.41 0.29 0.11 0.39 -0.29 -0.11 -0.39 4 7 0.04 0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.06 5 1 -0.26 -0.11 0.41 0.29 0.11 -0.39 0.29 0.11 -0.39 6 1 -0.26 -0.11 -0.41 -0.29 -0.11 -0.39 -0.29 -0.11 -0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.17423 74.35891 79.39790 X 0.12834 0.00000 0.99173 Y 0.99173 0.00000 -0.12834 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.57449 1.16481 1.09088 Rotational constants (GHZ): 136.99030 24.27068 22.73034 Zero-point vibrational energy 139175.5 (Joules/Mol) 33.26374 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 246.18 1353.58 1543.42 1604.91 1818.32 (Kelvin) 2147.79 2365.95 2451.94 4916.31 4943.09 5028.54 5057.86 Zero-point correction= 0.053009 (Hartree/Particle) Thermal correction to Energy= 0.056569 Thermal correction to Enthalpy= 0.057514 Thermal correction to Gibbs Free Energy= 0.030590 Sum of electronic and zero-point Energies= -111.812800 Sum of electronic and thermal Energies= -111.809240 Sum of electronic and thermal Enthalpies= -111.808296 Sum of electronic and thermal Free Energies= -111.835220 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.498 9.182 56.666 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 17.615 Vibrational 33.720 3.220 2.725 Vibration 1 0.626 1.878 2.423 Q Log10(Q) Ln(Q) Total Bot 0.850416D-14 -14.070368 -32.398221 Total V=0 0.205159D+11 10.312090 23.744465 Vib (Bot) 0.755857D-24 -24.121560 -55.541946 Vib (Bot) 1 0.117735D+01 0.070907 0.163269 Vib (V=0) 0.182347D+01 0.260898 0.600740 Vib (V=0) 1 0.177912D+01 0.250206 0.576122 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712758D+07 6.852942 15.779482 Rotational 0.157852D+04 3.198250 7.364243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000282368 -0.000099408 -0.000175305 2 1 -0.000109697 0.000073024 -0.000073294 3 1 -0.000106939 -0.000101797 0.000026868 4 7 -0.000282364 0.000102679 0.000173415 5 1 0.000106751 -0.000074290 0.000074871 6 1 0.000109881 0.000099793 -0.000026556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282368 RMS 0.000135648 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203711 RMS 0.000124142 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.42839 R2 -0.00250 0.42842 R3 0.00287 0.00284 0.29400 R4 -0.00215 0.00039 0.00284 0.42842 R5 0.00038 -0.00215 0.00287 -0.00250 0.42839 A1 0.01278 0.01278 -0.01895 -0.00163 -0.00164 A2 0.00571 0.00227 0.05269 0.00516 0.00054 A3 0.00228 0.00574 0.05266 0.00053 0.00515 A4 0.00515 0.00053 0.05266 0.00574 0.00228 A5 0.00054 0.00516 0.05269 0.00227 0.00571 A6 -0.00164 -0.00163 -0.01895 0.01278 0.01278 D1 0.00824 0.00795 0.00000 -0.00825 -0.00795 D2 0.00826 0.00797 0.01252 0.00797 0.00826 D3 -0.00797 -0.00827 -0.01251 -0.00827 -0.00797 D4 -0.00795 -0.00825 0.00000 0.00795 0.00824 A1 A2 A3 A4 A5 A1 0.05346 A2 -0.04284 0.20181 A3 -0.04284 -0.01643 0.20178 A4 -0.00551 0.03453 -0.00809 0.20178 A5 -0.00552 -0.00804 0.03453 -0.01643 0.20181 A6 0.00326 -0.00552 -0.00551 -0.04284 -0.04284 D1 0.01530 0.00387 0.00564 -0.00384 -0.00563 D2 0.01536 0.00620 0.00798 0.00798 0.00620 D3 -0.01536 -0.00797 -0.00617 -0.00617 -0.00797 D4 -0.01530 -0.00563 -0.00384 0.00564 0.00387 A6 D1 D2 D3 D4 A6 0.05346 D1 -0.01530 0.01962 D2 0.01536 0.00024 0.02116 D3 -0.01536 0.00023 -0.02067 0.02113 D4 0.01530 -0.01915 0.00024 0.00023 0.01962 ITU= 0 Eigenvalues --- 0.00088 0.06501 0.06791 0.15507 0.17570 Eigenvalues --- 0.18021 0.26043 0.37654 0.42876 0.42897 Eigenvalues --- 0.43031 0.43344 Angle between quadratic step and forces= 64.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091085 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 6.95D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93224 -0.00011 0.00000 -0.00034 -0.00034 1.93190 R2 1.93224 -0.00011 0.00000 -0.00033 -0.00033 1.93190 R3 2.81362 0.00020 0.00000 0.00005 0.00005 2.81368 R4 1.93224 -0.00011 0.00000 -0.00033 -0.00033 1.93190 R5 1.93224 -0.00011 0.00000 -0.00034 -0.00034 1.93190 A1 1.78247 -0.00005 0.00000 0.00031 0.00031 1.78278 A2 1.80132 0.00018 0.00000 0.00090 0.00090 1.80222 A3 1.80140 0.00018 0.00000 0.00082 0.00082 1.80223 A4 1.80140 0.00018 0.00000 0.00082 0.00082 1.80223 A5 1.80132 0.00018 0.00000 0.00090 0.00090 1.80222 A6 1.78247 -0.00005 0.00000 0.00031 0.00031 1.78278 D1 3.13983 0.00000 0.00000 0.00170 0.00170 3.14154 D2 -1.29212 0.00006 0.00000 0.00258 0.00258 -1.28954 D3 1.28860 -0.00006 0.00000 0.00083 0.00083 1.28943 D4 3.13983 0.00000 0.00000 0.00170 0.00170 3.14154 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-4.313746D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0225 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0225 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.4889 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0225 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0225 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 102.1279 -DE/DX = 0.0 ! ! A2 A(2,1,4) 103.2082 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 103.2127 -DE/DX = 0.0002 ! ! A4 A(1,4,5) 103.2127 -DE/DX = 0.0002 ! ! A5 A(1,4,6) 103.2082 -DE/DX = 0.0002 ! ! A6 A(5,4,6) 102.1279 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8992 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -74.033 -DE/DX = 0.0001 ! ! D3 D(3,1,4,5) 73.8314 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 179.8992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d,p)|H4N2|VN616|23-Fe b-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||HYD opt||0,1|N,-3.1339311203,0.4423059222,-0.0115151515|H, -2.6924005514,-0.4799257953,-0.018090573|H,-2.6922398246,0.8976663557, -0.8134217036|N,-2.4984658155,1.1154160428,1.1546515456|H,-2.938685382 6,2.0382778191,1.1602477994|H,-2.9414661962,0.6612206839,1.9565000718| |Version=EM64W-G09RevD.01|State=1-A|HF=-111.8658096|RMSD=3.271e-010|RM SF=1.356e-004|ZeroPoint=0.0530091|Thermal=0.0565694|Dipole=0.0000011,0 .0010251,-0.0005923|DipoleDeriv=-0.3222107,-0.0886656,-0.1538066,-0.02 96666,-0.1550434,-0.0119094,-0.0515546,-0.0120128,-0.16934,0.1611509,0 .1813383,-0.0021802,0.0886092,0.0344653,-0.0138396,-0.0168143,-0.02389 99,0.1277268,0.1610599,-0.0926423,0.1559695,-0.0589229,0.1206874,0.025 9108,0.0683576,0.035877,0.0415039,-0.3222106,-0.0886884,-0.1537936,-0. 0295691,-0.1552332,-0.012013,-0.0516112,-0.0121279,-0.1691504,0.161509 8,0.1812117,-0.0023539,0.0884594,0.0340885,-0.0137116,-0.016914,-0.023 5687,0.1276529,0.1607008,-0.0925537,0.1561648,-0.0589099,0.1210354,0.0 255628,0.0685365,0.0357323,0.0416068|Polar=10.7267737,-0.2457049,17.94 40723,-0.4372343,1.2739804,19.4118751|PG=C02 [X(H4N2)]|NImag=0||0.2687 9014,-0.04456897,0.58402026,-0.07734485,-0.08097539,0.49051679,-0.1043 1216,0.19085321,-0.00766286,0.09797821,0.12607562,-0.32786229,0.008584 43,-0.14548804,0.36492728,-0.00215037,0.01136384,-0.05439268,0.0078262 9,-0.00270202,0.06845296,-0.10433507,-0.10207534,0.16148474,0.00206926 ,0.01370154,-0.01527480,0.09800463,-0.06493448,-0.13137505,0.12477007, -0.02008415,-0.02043680,0.03457128,0.07954568,0.14489609,0.10813015,0. 12197335,-0.25086216,0.00422796,-0.00056543,-0.00080678,-0.12213777,-0 .12970568,0.28846141,-0.07146863,-0.02950113,-0.05100184,0.00567425,0. 00799716,0.01026710,0.00565144,0.00491787,0.01210782,0.26879099,-0.029 49679,-0.11633181,-0.02850031,-0.02374310,-0.01700130,-0.03776078,0.00 900885,0.00857470,0.01384499,-0.04416839,0.58405717,-0.05100421,-0.028 37323,-0.14924459,-0.00327117,-0.00093803,-0.00522554,-0.02218875,-0.0 2298536,-0.03081629,-0.07757625,-0.08095337,0.49047902,0.00561981,-0.0 2372390,-0.00326860,-0.00190919,-0.00289568,-0.00259803,0.00051444,0.0 0136216,0.00149994,-0.10381879,0.19051317,-0.00781258,0.09752458,0.007 99796,-0.01701047,-0.00090644,-0.00290569,0.00034814,-0.00440324,0.000 61836,0.00003646,0.00003020,0.12574248,-0.32832743,0.00885357,-0.14511 135,0.36536028,0.01025728,-0.03778786,-0.00519949,-0.00261304,-0.00440 846,-0.00745785,0.00192852,-0.00106763,-0.00055738,-0.00227861,0.01170 135,-0.05442606,0.00793604,-0.00302576,0.06847727,0.00570593,0.0090161 4,-0.02220658,0.00049963,0.00060940,0.00192981,-0.00190471,-0.00080708 ,-0.00382809,-0.10482926,-0.10211374,0.16185296,0.00206915,0.01365824, -0.01523018,0.09845926,0.00492666,0.00855936,-0.02297236,0.00136776,0. 00002497,-0.00106908,-0.00079908,-0.00169540,-0.00557743,-0.06498799,- 0.13097134,0.12439642,-0.02014439,-0.02040698,0.03458836,0.07963704,0. 14448939,0.01211201,0.01379928,-0.03081787,0.00149282,0.00002951,-0.00 057011,-0.00381193,-0.00558268,-0.00541879,0.10848178,0.12166812,-0.25 076654,0.00424324,-0.00054832,-0.00083649,-0.12251792,-0.12936591,0.28 840981||-0.00028237,0.00009941,0.00017531,0.00010970,-0.00007302,0.000 07329,0.00010694,0.00010180,-0.00002687,0.00028236,-0.00010268,-0.0001 7342,-0.00010675,0.00007429,-0.00007487,-0.00010988,-0.00009979,0.0000 2656|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 11:12:40 2017.