Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11804. 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 15-Mar-2019 ****************************************** %chk=H:\Molecular modelling 2\ns618_p4_optf.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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; ------------ Optimized P4 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.48952 -1.86471 -1.527 P 0.21049 -0.87477 -3.24164 P 0.21045 -3.84462 -1.527 P 0.21049 -0.87477 0.18765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1 estimate D2E/DX2 ! ! R2 R(1,3) 2.1 estimate D2E/DX2 ! ! R3 R(1,4) 2.1 estimate D2E/DX2 ! ! R4 R(2,3) 3.4293 estimate D2E/DX2 ! ! R5 R(2,4) 3.4293 estimate D2E/DX2 ! ! R6 R(3,4) 3.4293 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.489525 -1.864709 -1.526996 2 15 0 0.210488 -0.874768 -3.241639 3 15 0 0.210451 -3.844616 -1.526996 4 15 0 0.210488 -0.874768 0.187647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.100000 0.000000 3 P 2.100000 3.429285 0.000000 4 P 2.100000 3.429286 3.429285 0.000000 Stoichiometry P4 Framework group C3V[C3(P),3SGV(P)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.525000 2 15 0 0.000000 1.979899 -0.175000 3 15 0 -1.714643 -0.989950 -0.175000 4 15 0 1.714643 -0.989950 -0.175000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6116616 2.6116616 1.3874452 Standard basis: 6-31G(d,p) (6D, 7F) There are 47 symmetry adapted cartesian basis functions of A' symmetry. There are 29 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 274.2527207372 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 8.44D-03 NBF= 47 29 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) Virtual (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=6477947. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -1365.22648139 A.U. after 22 cycles NFock= 22 Conv=0.45D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) Virtual (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?D) (?D) (?D) (?D) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -77.15137 -77.14285 -77.12239 -77.12238 -6.62171 Alpha occ. eigenvalues -- -6.61045 -6.59115 -6.59113 -4.78369 -4.78241 Alpha occ. eigenvalues -- -4.78175 -4.77541 -4.77047 -4.76693 -4.75445 Alpha occ. eigenvalues -- -4.75444 -4.75221 -4.75220 -4.74811 -4.74810 Alpha occ. eigenvalues -- -0.74517 -0.60646 -0.59838 -0.46203 -0.34968 Alpha occ. eigenvalues -- -0.34425 -0.33668 -0.24193 -0.23828 -0.20620 Alpha virt. eigenvalues -- -0.18088 -0.15753 -0.13867 -0.01233 0.01749 Alpha virt. eigenvalues -- 0.02089 0.18538 0.21575 0.22135 0.25279 Alpha virt. eigenvalues -- 0.25865 0.27097 0.29735 0.31551 0.31675 Alpha virt. eigenvalues -- 0.32863 0.33493 0.34064 0.34967 0.41383 Alpha virt. eigenvalues -- 0.42158 0.42321 0.46507 0.46662 0.64412 Alpha virt. eigenvalues -- 0.64543 0.65444 0.65602 0.66573 0.66759 Alpha virt. eigenvalues -- 0.67974 0.68579 0.71501 0.71513 0.73784 Alpha virt. eigenvalues -- 0.74788 0.82597 0.88718 0.88950 0.99203 Alpha virt. eigenvalues -- 1.15765 1.16478 3.23889 3.39241 3.40327 Alpha virt. eigenvalues -- 3.46648 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O O O O (A1)--O Eigenvalues -- -77.15137 -77.14285 -77.12239 -77.12238 -6.62171 1 1 P 1S 0.99624 0.00089 0.00000 0.00038 -0.27405 2 2S 0.01410 -0.00002 0.00000 -0.00004 1.02374 3 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 4 2PY 0.00000 -0.00001 0.00000 0.00001 0.00086 5 2PZ -0.00005 0.00000 0.00000 0.00000 -0.00019 6 3S -0.02732 0.00011 0.00000 0.00019 0.08187 7 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 8 3PY 0.00000 0.00025 0.00000 -0.00018 0.00010 9 3PZ 0.00021 -0.00004 0.00000 -0.00005 -0.00130 10 4S 0.00657 0.00007 0.00000 0.00009 -0.03291 11 4PX 0.00000 0.00000 0.00070 0.00000 0.00000 12 4PY 0.00000 -0.00057 0.00000 0.00040 -0.00003 13 4PZ -0.00086 -0.00021 0.00000 -0.00030 0.00553 14 5XX 0.00927 -0.00004 0.00000 0.00002 -0.01891 15 5YY 0.00927 0.00003 0.00000 -0.00003 -0.01883 16 5ZZ 0.00926 -0.00007 0.00000 -0.00011 -0.01877 17 5XY 0.00000 0.00000 0.00005 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00004 0.00000 0.00000 19 5YZ 0.00000 -0.00004 0.00000 0.00003 -0.00005 20 2 P 1S -0.00088 0.99626 0.00000 0.00019 -0.00137 21 2S 0.00000 0.01415 0.00000 0.00003 0.00497 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00009 0.00000 -0.00001 -0.00011 24 2PZ 0.00000 0.00002 0.00000 0.00000 0.00005 25 3S 0.00036 -0.02676 0.00000 0.00023 -0.00031 26 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 27 3PY -0.00017 0.00023 0.00000 0.00002 0.00055 28 3PZ 0.00008 -0.00006 0.00000 -0.00002 -0.00030 29 4S -0.00114 0.00435 0.00000 -0.00075 0.00653 30 4PX 0.00000 0.00000 0.00012 0.00000 0.00000 31 4PY 0.00055 -0.00049 0.00000 0.00042 -0.00344 32 4PZ -0.00010 0.00019 0.00000 0.00000 0.00057 33 5XX -0.00005 0.00932 0.00000 0.00000 -0.00017 34 5YY 0.00000 0.00928 0.00000 -0.00006 -0.00056 35 5ZZ -0.00004 0.00932 0.00000 0.00004 -0.00024 36 5XY 0.00000 0.00000 -0.00004 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 38 5YZ -0.00005 0.00000 0.00000 -0.00001 0.00038 39 3 P 1S -0.00025 -0.00012 0.70446 0.70446 -0.00051 40 2S 0.00001 0.00002 0.00999 0.01002 0.00176 41 2PX 0.00000 0.00000 0.00005 0.00005 0.00007 42 2PY 0.00000 0.00000 0.00003 0.00003 0.00004 43 2PZ 0.00000 0.00000 0.00002 0.00002 0.00005 44 3S 0.00034 0.00017 -0.01905 -0.01881 -0.00059 45 3PX 0.00015 -0.00002 -0.00014 -0.00014 -0.00045 46 3PY 0.00009 0.00002 -0.00006 -0.00010 -0.00027 47 3PZ 0.00008 -0.00001 -0.00003 -0.00005 -0.00029 48 4S -0.00113 -0.00054 0.00345 0.00270 0.00660 49 4PX -0.00047 -0.00021 0.00051 0.00009 0.00299 50 4PY -0.00027 -0.00022 0.00023 0.00012 0.00174 51 4PZ -0.00010 0.00000 0.00013 0.00013 0.00057 52 5XX -0.00001 -0.00001 0.00661 0.00653 -0.00037 53 5YY -0.00003 -0.00004 0.00658 0.00659 -0.00019 54 5ZZ -0.00003 0.00002 0.00657 0.00661 -0.00018 55 5XY 0.00002 -0.00004 -0.00001 -0.00002 -0.00018 56 5XZ 0.00005 0.00000 -0.00001 0.00001 -0.00032 57 5YZ 0.00003 0.00001 0.00000 -0.00001 -0.00018 58 4 P 1S -0.00025 -0.00012 -0.70446 0.70446 -0.00051 59 2S 0.00001 0.00002 -0.00999 0.01002 0.00176 60 2PX 0.00000 0.00000 0.00005 -0.00005 -0.00007 61 2PY 0.00000 0.00000 -0.00003 0.00003 0.00004 62 2PZ 0.00000 0.00000 -0.00002 0.00002 0.00005 63 3S 0.00034 0.00017 0.01905 -0.01881 -0.00059 64 3PX -0.00015 0.00002 -0.00014 0.00014 0.00045 65 3PY 0.00009 0.00002 0.00006 -0.00010 -0.00027 66 3PZ 0.00008 -0.00001 0.00003 -0.00005 -0.00029 67 4S -0.00113 -0.00054 -0.00345 0.00270 0.00660 68 4PX 0.00047 0.00021 0.00051 -0.00009 -0.00299 69 4PY -0.00027 -0.00022 -0.00023 0.00012 0.00174 70 4PZ -0.00010 0.00000 -0.00013 0.00013 0.00057 71 5XX -0.00001 -0.00001 -0.00661 0.00653 -0.00037 72 5YY -0.00003 -0.00004 -0.00658 0.00659 -0.00019 73 5ZZ -0.00003 0.00002 -0.00657 0.00661 -0.00018 74 5XY -0.00002 0.00004 -0.00001 0.00002 0.00018 75 5XZ -0.00005 0.00000 -0.00001 -0.00001 0.00032 76 5YZ 0.00003 0.00001 0.00000 -0.00001 -0.00018 6 7 8 9 10 O O O O O Eigenvalues -- -6.61045 -6.59115 -6.59113 -4.78369 -4.78241 1 1 P 1S 0.00136 0.00000 0.00070 -0.00020 0.00022 2 2S -0.00501 0.00000 -0.00255 0.00052 -0.00088 3 2PX 0.00000 -0.00020 0.00000 0.00000 0.00000 4 2PY 0.00016 0.00000 -0.00012 -0.17137 0.97617 5 2PZ -0.00003 0.00000 -0.00004 0.97689 0.17178 6 3S -0.00022 0.00000 -0.00004 -0.00078 0.00024 7 3PX 0.00000 0.00136 0.00000 0.00000 0.00000 8 3PY -0.00112 0.00000 0.00079 -0.00530 0.02980 9 3PZ 0.00018 0.00000 0.00026 0.02821 0.00490 10 4S 0.00066 0.00000 0.00112 0.00417 0.00055 11 4PX 0.00000 -0.00405 0.00000 0.00000 0.00000 12 4PY 0.00334 0.00000 -0.00233 0.00239 -0.01363 13 4PZ 0.00069 0.00000 0.00088 -0.01089 -0.00184 14 5XX 0.00010 0.00000 -0.00070 -0.00050 -0.00091 15 5YY -0.00060 0.00000 -0.00020 -0.00075 0.00049 16 5ZZ 0.00016 0.00000 0.00016 -0.00029 -0.00017 17 5XY 0.00000 -0.00049 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00038 0.00000 0.00000 0.00000 19 5YZ 0.00033 0.00000 -0.00022 0.00021 -0.00046 20 2 P 1S -0.27417 0.00000 -0.00013 -0.00005 0.00008 21 2S 1.02352 0.00000 0.00027 0.00019 -0.00036 22 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 23 2PY -0.00566 0.00000 0.00000 0.01429 -0.02644 24 2PZ 0.00106 0.00000 0.00000 -0.00029 0.00310 25 3S 0.07750 0.00000 -0.00099 -0.00051 0.00045 26 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 27 3PY -0.00161 0.00000 0.00013 -0.00034 0.00070 28 3PZ 0.00042 0.00000 0.00005 -0.00011 -0.00081 29 4S -0.01877 0.00000 0.00359 -0.00243 0.00465 30 4PX 0.00000 -0.00060 0.00000 0.00000 0.00000 31 4PY 0.00320 0.00000 -0.00207 0.00122 -0.00117 32 4PZ -0.00115 0.00000 0.00007 0.00089 0.00185 33 5XX -0.01933 0.00000 -0.00011 0.00004 -0.00008 34 5YY -0.01856 0.00000 0.00010 0.00098 -0.00167 35 5ZZ -0.01886 0.00000 -0.00028 0.00002 -0.00030 36 5XY 0.00000 0.00017 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00010 0.00000 0.00000 0.00000 38 5YZ 0.00013 0.00000 0.00003 -0.00017 0.00071 39 3 P 1S 0.00007 -0.19385 -0.19387 -0.00002 -0.00003 40 2S -0.00041 0.72379 0.72364 0.00006 0.00014 41 2PX -0.00001 0.00275 0.00277 -0.00210 -0.00454 42 2PY 0.00002 0.00168 0.00166 -0.00139 -0.00214 43 2PZ -0.00001 0.00176 0.00175 -0.00045 -0.00195 44 3S -0.00075 0.05553 0.05449 -0.00033 -0.00033 45 3PX 0.00001 0.00109 0.00083 0.00018 0.00076 46 3PY -0.00020 0.00047 0.00061 0.00017 0.00009 47 3PZ 0.00004 0.00030 0.00037 -0.00034 0.00034 48 4S 0.00263 -0.01514 -0.01151 -0.00119 -0.00266 49 4PX 0.00110 -0.00304 -0.00091 -0.00067 -0.00157 50 4PY 0.00113 -0.00139 -0.00087 -0.00071 0.00093 51 4PZ 0.00006 -0.00086 -0.00079 0.00134 -0.00062 52 5XX -0.00004 -0.01349 -0.01331 0.00034 0.00088 53 5YY 0.00006 -0.01326 -0.01344 0.00015 0.00017 54 5ZZ -0.00019 -0.01343 -0.01370 -0.00006 0.00013 55 5XY 0.00014 0.00006 0.00008 0.00025 0.00042 56 5XZ 0.00002 0.00020 0.00014 -0.00002 0.00032 57 5YZ -0.00007 -0.00003 0.00004 -0.00001 0.00018 58 4 P 1S 0.00007 0.19385 -0.19387 -0.00002 -0.00003 59 2S -0.00041 -0.72379 0.72364 0.00006 0.00014 60 2PX 0.00001 0.00275 -0.00277 0.00210 0.00454 61 2PY 0.00002 -0.00168 0.00166 -0.00139 -0.00214 62 2PZ -0.00001 -0.00176 0.00175 -0.00045 -0.00195 63 3S -0.00075 -0.05553 0.05449 -0.00033 -0.00033 64 3PX -0.00001 0.00109 -0.00083 -0.00018 -0.00076 65 3PY -0.00020 -0.00047 0.00061 0.00017 0.00009 66 3PZ 0.00004 -0.00030 0.00037 -0.00034 0.00034 67 4S 0.00263 0.01514 -0.01151 -0.00119 -0.00266 68 4PX -0.00110 -0.00304 0.00091 0.00067 0.00157 69 4PY 0.00113 0.00139 -0.00087 -0.00071 0.00093 70 4PZ 0.00006 0.00086 -0.00079 0.00134 -0.00062 71 5XX -0.00004 0.01349 -0.01331 0.00034 0.00088 72 5YY 0.00006 0.01326 -0.01344 0.00015 0.00017 73 5ZZ -0.00019 0.01343 -0.01370 -0.00006 0.00013 74 5XY -0.00014 0.00006 -0.00008 -0.00025 -0.00042 75 5XZ -0.00002 0.00020 -0.00014 0.00002 -0.00032 76 5YZ -0.00007 0.00003 0.00004 -0.00001 0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -4.78175 -4.77541 -4.77047 -4.76693 -4.75445 1 1 P 1S 0.00000 -0.00004 0.00005 0.00000 0.00000 2 2S 0.00000 -0.00012 0.00004 0.00000 0.00000 3 2PX 0.99149 0.00000 0.00000 -0.00099 0.00128 4 2PY 0.00000 0.01859 -0.02162 0.00000 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0.00032 0.00247 74 5XY 0.00000 0.00000 0.00000 0.00360 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00295 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00112 Gross orbital populations: 1 1 1 P 1S 1.99857 2 2S 1.99045 3 2PX 1.98897 4 2PY 1.98880 5 2PZ 1.98880 6 3S 1.27027 7 3PX 0.83016 8 3PY 0.81486 9 3PZ 0.74984 10 4S 0.39847 11 4PX 0.24174 12 4PY 0.19171 13 4PZ 0.46553 14 5XX 0.02750 15 5YY 0.02973 16 5ZZ -0.02709 17 5XY 0.05951 18 5XZ 0.03407 19 5YZ 0.01386 20 2 P 1S 1.99864 21 2S 1.99115 22 2PX 1.99043 23 2PY 1.98756 24 2PZ 1.98772 25 3S 1.43455 26 3PX 0.87712 27 3PY 0.60357 28 3PZ 0.55549 29 4S 0.60032 30 4PX 0.55640 31 4PY 0.11051 32 4PZ 0.28882 33 5XX -0.03091 34 5YY 0.00201 35 5ZZ -0.01798 36 5XY 0.00608 37 5XZ 0.00075 38 5YZ 0.01249 39 3 P 1S 1.99864 40 2S 1.99109 41 2PX 1.98912 42 2PY 1.98737 43 2PZ 1.98932 44 3S 1.41958 45 3PX 0.77366 46 3PY 0.53434 47 3PZ 0.75027 48 4S 0.60933 49 4PX 0.26498 50 4PY 0.29274 51 4PZ 0.42034 52 5XX -0.01036 53 5YY -0.01534 54 5ZZ -0.02466 55 5XY 0.01172 56 5XZ 0.00917 57 5YZ 0.00343 58 4 P 1S 1.99864 59 2S 1.99109 60 2PX 1.98912 61 2PY 1.98737 62 2PZ 1.98932 63 3S 1.41958 64 3PX 0.77366 65 3PY 0.53434 66 3PZ 0.75027 67 4S 0.60933 68 4PX 0.26498 69 4PY 0.29274 70 4PZ 0.42034 71 5XX -0.01036 72 5YY -0.01534 73 5ZZ -0.02466 74 5XY 0.01172 75 5XZ 0.00917 76 5YZ 0.00343 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.432056 0.234453 0.194625 0.194625 2 P 0.234453 14.730035 -0.004879 -0.004879 3 P 0.194625 -0.004879 14.893795 -0.088786 4 P 0.194625 -0.004879 -0.088786 14.893795 Mulliken charges: 1 1 P -0.055759 2 P 0.045269 3 P 0.005245 4 P 0.005245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.055759 2 P 0.045269 3 P 0.005245 4 P 0.005245 Electronic spatial extent (au): = 769.0636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4611 Z= 0.4909 Tot= 0.6735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9967 YY= -50.9382 ZZ= -52.7189 XY= 0.0000 XZ= 0.0000 YZ= 0.5862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4454 YY= 2.6130 ZZ= 0.8324 XY= 0.0000 XZ= 0.0000 YZ= 0.5862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.7961 ZZZ= 1.6584 XYY= 0.0000 XXY= -0.2914 XXZ= -4.3799 XZZ= 0.0000 YZZ= 2.3566 YYZ= 3.0667 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.0041 YYYY= -516.0890 ZZZZ= -109.9744 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 6.0026 ZZZX= 0.0000 ZZZY= 0.1324 XXYY= -189.9237 XXZZ= -114.5289 YYZZ= -108.0584 XXYZ= 7.0229 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.742527207372D+02 E-N=-3.793611888315D+03 KE= 1.360378248227D+03 Symmetry A' KE= 9.569112050056D+02 Symmetry A" KE= 4.034670432218D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.151366 106.044694 2 O -77.142852 106.047111 3 O -77.122387 106.046582 4 O -77.122381 106.047332 5 (A1)--O -6.621706 15.678604 6 O -6.610446 15.689506 7 O -6.591146 15.687522 8 O -6.591131 15.689064 9 O -4.783693 14.713506 10 O -4.782411 14.704380 11 O -4.781748 14.704718 12 O -4.775409 14.714333 13 O -4.770472 14.713968 14 O -4.766932 14.724161 15 O -4.754448 14.716297 16 O -4.754442 14.717392 17 O -4.752210 14.710763 18 O -4.752202 14.711564 19 O -4.748107 14.721709 20 O -4.748102 14.722031 21 O -0.745169 1.818892 22 O -0.606460 1.982046 23 O -0.598382 1.971817 24 O -0.462033 2.175092 25 O -0.349683 1.668659 26 O -0.344252 1.662615 27 O -0.336678 1.307029 28 O -0.241930 1.341465 29 O -0.238284 1.311520 30 O -0.206197 1.444751 31 V -0.180875 1.449556 32 V -0.157533 1.540477 33 V -0.138672 1.588676 34 V -0.012331 1.614141 35 V 0.017485 1.502919 36 V 0.020886 1.497616 37 V 0.185381 1.689234 38 V 0.215750 1.224060 39 V 0.221347 1.227987 40 V 0.252788 1.816299 41 V 0.258652 1.803611 42 V 0.270971 1.786772 43 V 0.297345 2.071733 44 V 0.315513 2.011526 45 V 0.316745 2.078052 46 V 0.328633 1.940759 47 V 0.334930 1.918266 48 V 0.340643 1.896758 49 V 0.349666 1.806374 50 V 0.413828 1.837146 51 V 0.421577 2.053374 52 V 0.423215 2.036015 53 V 0.465065 1.858936 54 V 0.466615 1.879827 55 V 0.644117 2.035395 56 V 0.645435 2.056825 57 V 0.654442 1.979420 58 V 0.656017 1.947263 59 V 0.665735 1.937267 60 V 0.667590 1.952840 61 V 0.679738 2.272100 62 V 0.685785 1.992325 63 V 0.715006 2.216701 64 V 0.715128 2.189581 65 V 0.737843 1.994590 66 V 0.747878 1.993221 67 V 0.825967 2.068324 68 V 0.887181 2.261710 69 V 0.889500 2.260132 70 V 0.992028 2.466834 71 V 1.157653 2.920743 72 V 1.164778 2.923425 73 V 3.238891 10.938031 74 V 3.392412 10.972300 75 V 3.403273 10.976700 76 V 3.466485 11.006772 Total kinetic energy from orbitals= 1.360378248227D+03 ******************************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: Optimized P4 Storage needed: 17752 in NPA, 23367 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.57626 2 P 1 S Cor( 2S) 1.99890 -7.05544 3 P 1 S Val( 3S) 1.47596 -0.58810 4 P 1 S Ryd( 4S) 0.00027 0.74704 5 P 1 S Ryd( 5S) 0.00003 3.01277 6 P 1 px Cor( 2p) 1.99989 -4.77746 7 P 1 px Val( 3p) 1.12964 -0.24148 8 P 1 px Ryd( 4p) 0.01276 0.32154 9 P 1 py Cor( 2p) 1.99989 -4.77815 10 P 1 py Val( 3p) 1.11505 -0.24387 11 P 1 py Ryd( 4p) 0.00637 0.31776 12 P 1 pz Cor( 2p) 1.99987 -4.78039 13 P 1 pz Val( 3p) 1.25654 -0.24319 14 P 1 pz Ryd( 4p) 0.00335 0.32351 15 P 1 dxy Ryd( 3d) 0.02338 0.69943 16 P 1 dxz Ryd( 3d) 0.01426 0.67832 17 P 1 dyz Ryd( 3d) 0.00616 0.67730 18 P 1 dx2y2 Ryd( 3d) 0.02002 0.69886 19 P 1 dz2 Ryd( 3d) 0.00333 0.66730 20 P 2 S Cor( 1S) 2.00000 -76.36137 21 P 2 S Cor( 2S) 1.99962 -7.20145 22 P 2 S Val( 3S) 1.85204 -0.68219 23 P 2 S Ryd( 4S) 0.00674 0.34441 24 P 2 S Ryd( 5S) 0.00000 3.36741 25 P 2 px Cor( 2p) 1.99996 -4.76635 26 P 2 px Val( 3p) 1.44790 -0.20990 27 P 2 px Ryd( 4p) 0.00349 0.32246 28 P 2 py Cor( 2p) 1.99979 -4.77115 29 P 2 py Val( 3p) 0.79192 -0.18387 30 P 2 py Ryd( 4p) 0.00272 0.30178 31 P 2 pz Cor( 2p) 1.99989 -4.77201 32 P 2 pz Val( 3p) 0.82894 -0.19739 33 P 2 pz Ryd( 4p) 0.00177 0.30944 34 P 2 dxy Ryd( 3d) 0.00228 0.70287 35 P 2 dxz Ryd( 3d) 0.00027 0.66582 36 P 2 dyz Ryd( 3d) 0.00368 0.75086 37 P 2 dx2y2 Ryd( 3d) 0.00301 0.81878 38 P 2 dz2 Ryd( 3d) 0.00130 0.69289 39 P 3 S Cor( 1S) 2.00000 -76.34173 40 P 3 S Cor( 2S) 1.99963 -7.18192 41 P 3 S Val( 3S) 1.85435 -0.66770 42 P 3 S Ryd( 4S) 0.00700 0.34728 43 P 3 S Ryd( 5S) 0.00000 3.38491 44 P 3 px Cor( 2p) 1.99983 -4.74903 45 P 3 px Val( 3p) 1.10159 -0.17912 46 P 3 px Ryd( 4p) 0.00283 0.31902 47 P 3 py Cor( 2p) 1.99989 -4.75311 48 P 3 py Val( 3p) 0.84222 -0.18321 49 P 3 py Ryd( 4p) 0.00275 0.32325 50 P 3 pz Cor( 2p) 1.99993 -4.74935 51 P 3 pz Val( 3p) 1.17145 -0.18984 52 P 3 pz Ryd( 4p) 0.00270 0.32312 53 P 3 dxy Ryd( 3d) 0.00298 0.80001 54 P 3 dxz Ryd( 3d) 0.00257 0.75067 55 P 3 dyz Ryd( 3d) 0.00098 0.70053 56 P 3 dx2y2 Ryd( 3d) 0.00249 0.74235 57 P 3 dz2 Ryd( 3d) 0.00129 0.71254 58 P 4 S Cor( 1S) 2.00000 -76.34173 59 P 4 S Cor( 2S) 1.99963 -7.18192 60 P 4 S Val( 3S) 1.85435 -0.66770 61 P 4 S Ryd( 4S) 0.00700 0.34728 62 P 4 S Ryd( 5S) 0.00000 3.38491 63 P 4 px Cor( 2p) 1.99983 -4.74903 64 P 4 px Val( 3p) 1.10159 -0.17912 65 P 4 px Ryd( 4p) 0.00283 0.31902 66 P 4 py Cor( 2p) 1.99989 -4.75311 67 P 4 py Val( 3p) 0.84222 -0.18321 68 P 4 py Ryd( 4p) 0.00275 0.32325 69 P 4 pz Cor( 2p) 1.99993 -4.74935 70 P 4 pz Val( 3p) 1.17145 -0.18984 71 P 4 pz Ryd( 4p) 0.00270 0.32312 72 P 4 dxy Ryd( 3d) 0.00298 0.80001 73 P 4 dxz Ryd( 3d) 0.00257 0.75067 74 P 4 dyz Ryd( 3d) 0.00098 0.70053 75 P 4 dx2y2 Ryd( 3d) 0.00249 0.74235 76 P 4 dz2 Ryd( 3d) 0.00129 0.71254 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.06566 9.99855 4.97719 0.08993 15.06566 P 2 0.05466 9.99927 4.92080 0.02526 14.94534 P 3 0.00550 9.99928 4.96961 0.02560 14.99450 P 4 0.00550 9.99928 4.96961 0.02560 14.99450 ======================================================================= * Total * 0.00000 39.99638 19.83722 0.16640 60.00000 Natural Population -------------------------------------------------------- Core 39.99638 ( 99.9910% of 40) Valence 19.83722 ( 99.1861% of 20) Natural Minimal Basis 59.83360 ( 99.7227% of 60) Natural Rydberg Basis 0.16640 ( 0.2773% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.48)3p( 3.50)3d( 0.07)4p( 0.02) P 2 [core]3S( 1.85)3p( 3.07)4S( 0.01)3d( 0.01)4p( 0.01) P 3 [core]3S( 1.85)3p( 3.12)4S( 0.01)3d( 0.01)4p( 0.01) P 4 [core]3S( 1.85)3p( 3.12)4S( 0.01)3d( 0.01)4p( 0.01) 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 57.41910 2.58090 20 4 0 6 3 6 0.69 2(2) 1.90 57.41910 2.58090 20 4 0 6 3 6 0.69 3(1) 1.80 58.20735 1.79265 20 6 0 4 3 5 0.96 4(2) 1.80 58.45715 1.54285 20 6 0 4 3 6 0.29 5(3) 1.80 58.20735 1.79265 20 6 0 4 3 5 0.96 6(4) 1.80 58.45715 1.54285 20 6 0 4 3 6 0.29 7(1) 1.70 58.45715 1.54285 20 6 0 4 1 6 0.29 8(2) 1.70 58.20735 1.79265 20 6 0 4 1 5 0.96 9(3) 1.70 58.45715 1.54285 20 6 0 4 1 6 0.29 10(1) 1.60 57.36130 2.63870 20 6 0 4 2 7 0.69 11(2) 1.60 58.20115 1.79885 20 7 0 3 3 7 0.24 12(3) 1.60 56.88554 3.11446 20 5 0 5 3 7 0.96 13(4) 1.60 57.36130 2.63870 20 6 0 4 2 7 0.69 14(5) 1.60 58.20115 1.79885 20 7 0 3 3 7 0.24 15(1) 1.50 57.63747 2.36253 20 6 0 4 0 6 0.69 16(2) 1.50 57.46152 2.53848 20 6 0 4 1 6 0.29 17(3) 1.50 56.69017 3.30983 20 5 0 5 3 6 1.24 18(4) 1.50 57.03055 2.96945 20 5 0 5 3 6 0.69 19(5) 1.50 57.52319 2.47681 20 6 0 4 2 6 0.96 20(6) 1.50 57.63747 2.36253 20 6 0 4 0 6 0.69 21(7) 1.50 57.46152 2.53848 20 6 0 4 1 6 0.29 22(8) 1.50 56.69017 3.30983 20 5 0 5 3 6 1.24 23(9) 1.50 57.03055 2.96945 20 5 0 5 3 6 0.69 24(1) 1.80 58.45715 1.54285 20 6 0 4 3 6 0.29 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 6 has been relabelled BD* NBO 76 has been relabelled BD -------------------------------------------------------- Core 39.99637 ( 99.991% of 40) Valence Lewis 16.95401 ( 84.770% of 20) ================== ============================ Total Lewis 56.95038 ( 94.917% of 60) ----------------------------------------------------- Valence non-Lewis 2.94673 ( 4.911% of 60) Rydberg non-Lewis 0.10289 ( 0.171% of 60) ================== ============================ Total non-Lewis 3.04962 ( 5.083% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96305) BD ( 1) P 1 - P 2 ( 60.49%) 0.7777* P 1 s( 31.25%)p 2.18( 68.01%)d 0.02( 0.74%) 0.0000 0.0001 0.5590 -0.0021 -0.0006 0.0000 0.0000 0.0000 0.0000 0.8219 0.0378 0.0000 0.0555 -0.0027 0.0000 0.0000 -0.0403 -0.0729 -0.0216 ( 39.51%) 0.6286* P 2 s( 11.60%)p 7.57( 87.76%)d 0.06( 0.65%) 0.0000 -0.0001 0.3296 -0.0858 0.0002 0.0000 0.0000 0.0000 0.0000 -0.8358 -0.0444 -0.0001 0.4192 0.0364 0.0000 0.0000 -0.0552 -0.0553 -0.0187 2. (1.96726) BD ( 1) P 1 - P 3 ( 61.98%) 0.7873* P 1 s( 32.88%)p 2.02( 66.49%)d 0.02( 0.64%) 0.0000 0.0001 0.5734 0.0017 0.0000 0.0000 -0.7034 -0.0293 0.0000 -0.3937 -0.0174 0.0000 0.1178 -0.0062 0.0578 0.0320 0.0175 0.0350 -0.0211 ( 38.02%) 0.6166* P 3 s( 10.13%)p 8.81( 89.23%)d 0.06( 0.64%) 0.0000 0.0000 0.3082 -0.0793 0.0007 0.0000 0.6046 0.0427 0.0000 0.4926 0.0202 0.0000 0.5300 0.0322 0.0476 0.0505 0.0297 0.0222 -0.0127 3. (1.96726) BD ( 1) P 1 - P 4 ( 61.98%) 0.7873* P 1 s( 32.88%)p 2.02( 66.49%)d 0.02( 0.64%) 0.0000 0.0001 0.5734 0.0017 0.0000 0.0000 0.7034 0.0293 0.0000 -0.3937 -0.0174 0.0000 0.1178 -0.0062 -0.0578 -0.0320 0.0175 0.0350 -0.0211 ( 38.02%) 0.6166* P 4 s( 10.13%)p 8.81( 89.23%)d 0.06( 0.64%) 0.0000 0.0000 0.3082 -0.0793 0.0007 0.0000 -0.6046 -0.0427 0.0000 0.4926 0.0202 0.0000 0.5300 0.0322 -0.0476 -0.0505 0.0297 0.0222 -0.0127 4. (1.73127) BD ( 1) P 2 - P 3 ( 52.72%) 0.7261* P 2 s( 0.08%)p99.99( 99.82%)d 1.13( 0.09%) 0.0000 0.0011 -0.0017 0.0288 0.0013 -0.0002 0.7065 -0.0207 -0.0005 0.3118 -0.0072 0.0006 0.6323 -0.0396 -0.0198 0.0078 -0.0067 0.0053 0.0205 ( 47.28%) 0.6876* P 3 s( 0.89%)p99.99( 98.95%)d 0.19( 0.17%) 0.0000 0.0012 0.0931 0.0139 0.0014 0.0004 0.6578 -0.0114 0.0006 -0.7359 0.0262 0.0005 -0.1200 0.0015 -0.0087 0.0094 -0.0058 0.0383 -0.0010 5. (1.73127) BD ( 1) P 2 - P 4 ( 52.72%) 0.7261* P 2 s( 0.08%)p99.99( 99.82%)d 1.13( 0.09%) 0.0000 -0.0011 0.0017 -0.0288 -0.0013 -0.0002 0.7065 -0.0207 0.0005 -0.3118 0.0072 -0.0006 -0.6323 0.0396 -0.0198 0.0078 0.0067 -0.0053 -0.0205 ( 47.28%) 0.6876* P 4 s( 0.89%)p99.99( 98.95%)d 0.19( 0.17%) 0.0000 -0.0012 -0.0931 -0.0139 -0.0014 0.0004 0.6578 -0.0114 -0.0006 0.7359 -0.0262 -0.0005 0.1200 -0.0015 -0.0087 0.0094 0.0058 -0.0383 0.0010 6. (1.94643) BD*( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 1.17%)p84.58( 98.75%)d 0.07( 0.08%) 0.0000 -0.0003 -0.1080 -0.0009 -0.0008 -0.0001 -0.3194 0.0019 -0.0001 -0.4344 0.0117 0.0000 0.8338 -0.0376 -0.0210 0.0056 0.0044 0.0024 0.0184 ( 50.00%) -0.7071* P 4 s( 1.17%)p84.58( 98.75%)d 0.07( 0.08%) 0.0000 -0.0003 -0.1080 -0.0009 -0.0008 0.0001 0.3194 -0.0019 -0.0001 -0.4344 0.0117 0.0000 0.8338 -0.0376 0.0210 -0.0056 0.0044 0.0024 0.0184 7. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99890) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99989) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99989) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99987) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99961) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99996) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99979) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99988) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 1.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99963) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0008 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99989) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99993) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99963) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0008 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99989) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0000 1.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99993) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0003 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.21674) LP ( 1) P 1 s( 2.91%)p33.40( 97.04%)d 0.02( 0.06%) 0.0000 0.0000 0.1700 -0.0118 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0021 0.0000 -0.9827 0.0470 0.0000 0.0000 -0.0021 -0.0006 0.0234 28. (1.97870) LP ( 1) P 2 s( 89.05%)p 0.12( 10.93%)d 0.00( 0.02%) 0.0000 -0.0004 0.9436 0.0105 -0.0001 0.0000 0.0000 0.0000 0.0003 0.2972 0.0011 -0.0001 -0.1447 -0.0012 0.0000 0.0000 0.0105 0.0039 0.0058 29. (1.97940) LP ( 1) P 3 s( 88.40%)p 0.13( 11.58%)d 0.00( 0.02%) 0.0000 -0.0004 0.9402 0.0103 -0.0002 -0.0003 -0.3025 -0.0022 -0.0002 -0.1405 -0.0021 -0.0001 -0.0675 -0.0033 -0.0090 -0.0021 -0.0036 -0.0083 0.0019 30. (1.97940) LP ( 1) P 4 s( 88.40%)p 0.13( 11.58%)d 0.00( 0.02%) 0.0000 -0.0004 0.9402 0.0103 -0.0002 0.0003 0.3025 0.0022 -0.0002 -0.1405 -0.0021 -0.0001 -0.0675 -0.0033 0.0090 0.0021 -0.0036 -0.0083 0.0019 31. (0.02976) RY*( 1) P 1 s( 0.00%)p 1.00( 34.12%)d 1.93( 65.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0971 -0.5760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7927 0.1746 0.0000 0.0000 0.0000 32. (0.02321) RY*( 2) P 1 s( 0.23%)p71.01( 15.99%)d99.99( 83.78%) 0.0000 0.0000 0.0017 0.0455 0.0133 0.0000 0.0000 0.0000 0.0000 0.0793 -0.3917 0.0000 -0.0045 -0.0131 0.0000 0.0000 -0.3117 0.8596 0.0422 33. (0.01294) RY*( 3) P 1 s( 0.00%)p 1.00( 8.77%)d10.41( 91.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 -0.2955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4072 0.8640 0.0000 0.0000 0.0000 34. (0.00252) RY*( 4) P 1 s( 0.19%)p99.99( 83.31%)d85.50( 16.49%) 0.0000 0.0000 0.0017 0.0429 0.0094 0.0000 0.0000 0.0000 0.0000 0.0077 -0.9124 0.0000 -0.0008 0.0257 0.0000 0.0000 0.0427 -0.4037 0.0125 35. (0.00208) RY*( 5) P 1 s( 0.00%)p 1.00( 57.99%)d 0.72( 42.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0263 0.7610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4463 0.4701 0.0000 0.0000 0.0000 36. (0.00087) RY*( 6) P 1 s( 2.62%)p16.86( 44.14%)d20.33( 53.24%) 0.0000 0.0000 0.0228 0.0055 0.1601 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0177 0.0000 -0.0098 -0.6641 0.0000 0.0000 -0.0613 -0.0621 0.7244 37. (0.00013) RY*( 7) P 1 s( 9.49%)p 0.87( 8.28%)d 8.66( 82.23%) 0.0000 0.0000 0.0018 0.3033 0.0539 0.0000 0.0000 0.0000 0.0000 -0.0687 0.1049 0.0000 0.0177 0.2585 0.0000 0.0000 -0.8552 -0.2750 0.1237 38. (0.00009) RY*( 8) P 1 s( 29.78%)p 0.95( 28.22%)d 1.41( 42.00%) 39. (0.00000) RY*( 9) P 1 s( 95.46%)p 0.00( 0.01%)d 0.05( 4.53%) 40. (0.00001) RY*(10) P 1 s( 62.32%)p 0.34( 21.15%)d 0.27( 16.53%) 41. (0.00488) RY*( 1) P 2 s( 1.93%)p36.86( 71.17%)d13.93( 26.90%) 0.0000 0.0000 -0.0016 0.1387 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0231 0.3558 0.0000 0.0224 0.7643 0.0000 0.0000 -0.4477 0.2053 0.1626 42. (0.00318) RY*( 2) P 2 s( 0.00%)p 1.00( 75.07%)d 0.33( 24.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.8663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4860 0.1146 0.0000 0.0000 0.0000 43. (0.00095) RY*( 3) P 2 s( 48.41%)p 0.60( 28.92%)d 0.47( 22.67%) 0.0000 0.0000 0.0289 0.6947 -0.0256 0.0000 0.0000 0.0000 0.0000 -0.1250 0.4893 0.0000 0.0253 -0.1833 0.0000 0.0000 0.4100 0.2388 0.0392 44. (0.00027) RY*( 4) P 2 s( 0.00%)p 1.00( 13.78%)d 6.26( 86.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.3702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7795 0.5045 0.0000 0.0000 0.0000 45. (0.00022) RY*( 5) P 2 s( 28.52%)p 2.11( 60.10%)d 0.40( 11.38%) 0.0000 0.0000 -0.0056 0.5325 -0.0400 0.0000 0.0000 0.0000 0.0000 0.0002 -0.6548 0.0000 0.0007 0.4150 0.0000 0.0000 0.2153 -0.2518 -0.0638 46. (0.00001) RY*( 6) P 2 s( 4.21%)p 2.88( 12.10%)d19.90( 83.69%) 47. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 11.24%)d 7.89( 88.76%) 48. (0.00000) RY*( 8) P 2 s( 15.43%)p 1.83( 28.20%)d 3.65( 56.37%) 49. (0.00000) RY*( 9) P 2 s( 99.87%)p 0.00( 0.07%)d 0.00( 0.06%) 50. (0.00000) RY*(10) P 2 s( 0.81%)p 1.25( 1.01%)d99.99( 98.17%) 51. (0.00604) RY*( 1) P 3 s( 49.38%)p 0.69( 34.28%)d 0.33( 16.34%) 0.0000 0.0000 0.0068 0.7025 0.0157 0.0000 0.0248 -0.3397 0.0000 0.0281 -0.1908 0.0000 0.0390 0.4337 -0.0768 0.2641 0.1309 -0.0787 0.2538 52. (0.00274) RY*( 2) P 3 s( 0.37%)p99.99( 79.44%)d54.25( 20.18%) 0.0000 0.0000 0.0021 0.0609 0.0029 0.0000 0.0030 -0.4332 0.0000 0.0142 0.7741 0.0000 0.0021 -0.0859 0.2225 -0.1127 0.0995 -0.3602 -0.0002 53. (0.00159) RY*( 3) P 3 s( 34.27%)p 1.48( 50.85%)d 0.43( 14.87%) 0.0000 0.0000 0.0204 0.5849 0.0151 0.0000 0.0601 0.0712 0.0000 0.0571 -0.0900 0.0000 0.0291 -0.6983 0.0557 -0.2968 -0.2296 0.0534 0.0446 54. (0.00037) RY*( 4) P 3 s( 4.55%)p10.83( 49.24%)d10.16( 46.22%) 0.0000 0.0000 -0.0151 0.2024 0.0655 0.0000 -0.0496 0.6136 0.0000 -0.0252 0.3335 0.0000 -0.0362 0.0164 0.4427 0.4049 0.1703 0.2016 0.1806 55. (0.00012) RY*( 5) P 3 s( 8.89%)p 4.86( 43.23%)d 5.38( 47.88%) 0.0000 0.0000 0.0008 0.2758 -0.1135 0.0000 -0.0006 0.3386 0.0000 0.0006 0.2093 0.0000 0.0321 0.5223 -0.0386 -0.5244 -0.2613 0.0322 -0.3647 56. (0.00000) RY*( 6) P 3 s( 0.59%)p35.30( 20.98%)d99.99( 78.43%) 57. (0.00000) RY*( 7) P 3 s( 97.92%)p 0.00( 0.42%)d 0.02( 1.67%) 58. (0.00001) RY*( 8) P 3 s( 0.83%)p 3.40( 2.81%)d99.99( 96.37%) 59. (0.00000) RY*( 9) P 3 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.64%) 60. (0.00000) RY*(10) P 3 s( 2.61%)p 1.11( 2.89%)d36.21( 94.50%) 61. (0.00604) RY*( 1) P 4 s( 49.38%)p 0.69( 34.28%)d 0.33( 16.34%) 0.0000 0.0000 0.0068 0.7025 0.0157 0.0000 -0.0248 0.3397 0.0000 0.0281 -0.1908 0.0000 0.0390 0.4337 0.0768 -0.2641 0.1309 -0.0787 0.2538 62. (0.00274) RY*( 2) P 4 s( 0.37%)p99.99( 79.44%)d54.25( 20.18%) 0.0000 0.0000 0.0021 0.0609 0.0029 0.0000 -0.0030 0.4332 0.0000 0.0142 0.7741 0.0000 0.0021 -0.0859 -0.2225 0.1127 0.0995 -0.3602 -0.0002 63. (0.00159) RY*( 3) P 4 s( 34.27%)p 1.48( 50.85%)d 0.43( 14.87%) 0.0000 0.0000 0.0204 0.5849 0.0151 0.0000 -0.0601 -0.0712 0.0000 0.0571 -0.0900 0.0000 0.0291 -0.6983 -0.0557 0.2968 -0.2296 0.0534 0.0446 64. (0.00037) RY*( 4) P 4 s( 4.55%)p10.83( 49.24%)d10.16( 46.22%) 0.0000 0.0000 -0.0151 0.2024 0.0655 0.0000 0.0496 -0.6136 0.0000 -0.0252 0.3335 0.0000 -0.0362 0.0164 -0.4427 -0.4049 0.1703 0.2016 0.1806 65. (0.00012) RY*( 5) P 4 s( 8.89%)p 4.86( 43.23%)d 5.38( 47.88%) 0.0000 0.0000 0.0008 0.2758 -0.1135 0.0000 0.0006 -0.3386 0.0000 0.0006 0.2093 0.0000 0.0321 0.5223 0.0386 0.5244 -0.2613 0.0322 -0.3647 66. (0.00000) RY*( 6) P 4 s( 0.59%)p35.30( 20.98%)d99.99( 78.43%) 67. (0.00000) RY*( 7) P 4 s( 97.92%)p 0.00( 0.42%)d 0.02( 1.67%) 68. (0.00001) RY*( 8) P 4 s( 0.83%)p 3.40( 2.81%)d99.99( 96.37%) 69. (0.00000) RY*( 9) P 4 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.64%) 70. (0.00000) RY*(10) P 4 s( 2.61%)p 1.11( 2.89%)d36.21( 94.50%) 71. (0.11840) BD*( 1) P 1 - P 2 ( 39.51%) 0.6286* P 1 s( 31.25%)p 2.18( 68.01%)d 0.02( 0.74%) 0.0000 -0.0001 -0.5590 0.0021 0.0006 0.0000 0.0000 0.0000 0.0000 -0.8219 -0.0378 0.0000 -0.0555 0.0027 0.0000 0.0000 0.0403 0.0729 0.0216 ( 60.49%) -0.7777* P 2 s( 11.60%)p 7.57( 87.76%)d 0.06( 0.65%) 0.0000 0.0001 -0.3296 0.0858 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8358 0.0444 0.0001 -0.4192 -0.0364 0.0000 0.0000 0.0552 0.0553 0.0187 72. (0.13944) BD*( 1) P 1 - P 3 ( 38.02%) 0.6166* P 1 s( 32.88%)p 2.02( 66.49%)d 0.02( 0.64%) 0.0000 -0.0001 -0.5734 -0.0017 0.0000 0.0000 0.7034 0.0293 0.0000 0.3937 0.0174 0.0000 -0.1178 0.0062 -0.0578 -0.0320 -0.0175 -0.0350 0.0211 ( 61.98%) -0.7873* P 3 s( 10.13%)p 8.81( 89.23%)d 0.06( 0.64%) 0.0000 0.0000 -0.3082 0.0793 -0.0007 0.0000 -0.6046 -0.0427 0.0000 -0.4926 -0.0202 0.0000 -0.5300 -0.0322 -0.0476 -0.0505 -0.0297 -0.0222 0.0127 73. (0.13944) BD*( 1) P 1 - P 4 ( 38.02%) 0.6166* P 1 s( 32.88%)p 2.02( 66.49%)d 0.02( 0.64%) 0.0000 -0.0001 -0.5734 -0.0017 0.0000 0.0000 -0.7034 -0.0293 0.0000 0.3937 0.0174 0.0000 -0.1178 0.0062 0.0578 0.0320 -0.0175 -0.0350 0.0211 ( 61.98%) -0.7873* P 4 s( 10.13%)p 8.81( 89.23%)d 0.06( 0.64%) 0.0000 0.0000 -0.3082 0.0793 -0.0007 0.0000 0.6046 0.0427 0.0000 -0.4926 -0.0202 0.0000 -0.5300 -0.0322 0.0476 0.0505 -0.0297 -0.0222 0.0127 74. (0.30151) BD*( 1) P 2 - P 3 ( 47.28%) 0.6876* P 2 s( 0.08%)p99.99( 99.82%)d 1.13( 0.09%) 0.0000 -0.0011 0.0017 -0.0288 -0.0013 0.0002 -0.7065 0.0207 0.0005 -0.3118 0.0072 -0.0006 -0.6323 0.0396 0.0198 -0.0078 0.0067 -0.0053 -0.0205 ( 52.72%) -0.7261* P 3 s( 0.89%)p99.99( 98.95%)d 0.19( 0.17%) 0.0000 -0.0012 -0.0931 -0.0139 -0.0014 -0.0004 -0.6578 0.0114 -0.0006 0.7359 -0.0262 -0.0005 0.1200 -0.0015 0.0087 -0.0094 0.0058 -0.0383 0.0010 75. (0.30151) BD*( 1) P 2 - P 4 ( 47.28%) 0.6876* P 2 s( 0.08%)p99.99( 99.82%)d 1.13( 0.09%) 0.0000 0.0011 -0.0017 0.0288 0.0013 0.0002 -0.7065 0.0207 -0.0005 0.3118 -0.0072 0.0006 0.6323 -0.0396 0.0198 -0.0078 -0.0067 0.0053 0.0205 ( 52.72%) -0.7261* P 4 s( 0.89%)p99.99( 98.95%)d 0.19( 0.17%) 0.0000 0.0012 0.0931 0.0139 0.0014 -0.0004 -0.6578 0.0114 0.0006 -0.7359 0.0262 0.0005 -0.1200 0.0015 0.0087 -0.0094 -0.0058 0.0383 -0.0010 76. (0.43966) BD ( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 1.17%)p84.58( 98.75%)d 0.07( 0.08%) 0.0000 -0.0003 -0.1080 -0.0009 -0.0008 -0.0001 -0.3194 0.0019 -0.0001 -0.4344 0.0117 0.0000 0.8338 -0.0376 -0.0210 0.0056 0.0044 0.0024 0.0184 ( 50.00%) 0.7071* P 4 s( 1.17%)p84.58( 98.75%)d 0.07( 0.08%) 0.0000 -0.0003 -0.1080 -0.0009 -0.0008 0.0001 0.3194 -0.0019 -0.0001 -0.4344 0.0117 0.0000 0.8338 -0.0376 0.0210 -0.0056 0.0044 0.0024 0.0184 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) P 1 - P 2 109.5 90.0 86.5 90.0 23.0 62.6 270.0 7.9 2. BD ( 1) P 1 - P 3 109.5 210.0 82.4 209.3 27.0 55.8 38.4 16.5 3. BD ( 1) P 1 - P 4 109.5 330.0 82.4 330.7 27.0 55.8 141.6 16.5 4. BD ( 1) P 2 - P 3 90.0 240.0 51.7 23.9 129.3 97.0 312.4 107.5 5. BD ( 1) P 2 - P 4 90.0 300.0 51.7 156.1 129.3 97.0 227.6 107.5 6. BD*( 1) P 3 - P 4 90.0 0.0 146.4 53.1 70.6 146.4 126.9 70.6 27. LP ( 1) P 1 -- -- 177.1 270.0 -- -- -- -- 71. BD*( 1) P 1 - P 2 109.5 90.0 86.5 90.0 23.0 62.6 270.0 7.9 72. BD*( 1) P 1 - P 3 109.5 210.0 82.4 209.3 27.0 55.8 38.4 16.5 73. BD*( 1) P 1 - P 4 109.5 330.0 82.4 330.7 27.0 55.8 141.6 16.5 74. BD*( 1) P 2 - P 3 90.0 240.0 51.7 23.9 129.3 97.0 312.4 107.5 75. BD*( 1) P 2 - P 4 90.0 300.0 51.7 156.1 129.3 97.0 227.6 107.5 76. BD ( 1) P 3 - P 4 90.0 0.0 146.4 53.1 70.6 146.4 126.9 70.6 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) P 1 - P 2 / 27. LP ( 1) P 1 8.73 0.35 0.077 1. BD ( 1) P 1 - P 2 / 52. RY*( 2) P 3 0.62 0.97 0.022 1. BD ( 1) P 1 - P 2 / 62. RY*( 2) P 4 0.62 0.97 0.022 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 1.83 0.67 0.032 1. BD ( 1) P 1 - P 2 / 73. BD*( 1) P 1 - P 4 1.83 0.67 0.032 1. BD ( 1) P 1 - P 2 / 76. BD ( 1) P 3 - P 4 0.86 0.41 0.019 2. BD ( 1) P 1 - P 3 / 27. LP ( 1) P 1 8.67 0.33 0.075 2. BD ( 1) P 1 - P 3 / 42. RY*( 2) P 2 0.63 0.97 0.022 2. BD ( 1) P 1 - P 3 / 62. RY*( 2) P 4 0.53 0.96 0.020 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 2.38 0.65 0.036 2. BD ( 1) P 1 - P 3 / 73. BD*( 1) P 1 - P 4 2.25 0.65 0.035 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 5.83 0.41 0.047 2. BD ( 1) P 1 - P 3 / 76. BD ( 1) P 3 - P 4 1.77 0.40 0.027 3. BD ( 1) P 1 - P 4 / 27. LP ( 1) P 1 8.67 0.33 0.075 3. BD ( 1) P 1 - P 4 / 42. RY*( 2) P 2 0.63 0.97 0.022 3. BD ( 1) P 1 - P 4 / 52. RY*( 2) P 3 0.53 0.96 0.020 3. BD ( 1) P 1 - P 4 / 71. BD*( 1) P 1 - P 2 2.38 0.65 0.036 3. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 2.25 0.65 0.035 3. BD ( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 5.83 0.41 0.047 3. BD ( 1) P 1 - P 4 / 76. BD ( 1) P 3 - P 4 1.77 0.40 0.027 4. BD ( 1) P 2 - P 3 / 6. BD*( 1) P 3 - P 4 0.56 0.01 0.005 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 2.87 0.71 0.043 4. BD ( 1) P 2 - P 3 / 32. RY*( 2) P 1 1.90 0.78 0.037 4. BD ( 1) P 2 - P 3 / 33. RY*( 3) P 1 0.52 0.80 0.019 4. BD ( 1) P 2 - P 3 / 37. RY*( 7) P 1 0.81 0.86 0.025 4. BD ( 1) P 2 - P 3 / 43. RY*( 3) P 2 0.62 0.61 0.019 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 4.84 0.30 0.035 4. BD ( 1) P 2 - P 3 / 73. BD*( 1) P 1 - P 4 8.21 0.29 0.045 4. BD ( 1) P 2 - P 3 / 75. BD*( 1) P 2 - P 4 3.56 0.05 0.012 5. BD ( 1) P 2 - P 4 / 6. BD*( 1) P 3 - P 4 0.56 0.01 0.005 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 2.87 0.71 0.043 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 1.90 0.78 0.037 5. BD ( 1) P 2 - P 4 / 33. RY*( 3) P 1 0.52 0.80 0.019 5. BD ( 1) P 2 - P 4 / 37. RY*( 7) P 1 0.81 0.86 0.025 5. BD ( 1) P 2 - P 4 / 43. RY*( 3) P 2 0.62 0.61 0.019 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 4.84 0.30 0.035 5. BD ( 1) P 2 - P 4 / 72. BD*( 1) P 1 - P 3 8.21 0.29 0.045 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 2 - P 3 3.56 0.05 0.012 6. BD*( 1) P 3 - P 4 / 33. RY*( 3) P 1 5.75 0.79 0.061 6. BD*( 1) P 3 - P 4 / 35. RY*( 5) P 1 0.69 0.83 0.022 6. BD*( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 2.36 0.28 0.023 6. BD*( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 2.36 0.28 0.023 6. BD*( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 1.90 0.04 0.008 6. BD*( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 1.90 0.04 0.008 8. CR ( 2) P 1 / 27. LP ( 1) P 1 0.66 6.81 0.095 8. CR ( 2) P 1 / 43. RY*( 3) P 2 1.02 7.44 0.078 8. CR ( 2) P 1 / 71. BD*( 1) P 1 - P 2 0.62 7.13 0.061 8. CR ( 2) P 1 / 72. BD*( 1) P 1 - P 3 0.83 7.12 0.071 8. CR ( 2) P 1 / 73. BD*( 1) P 1 - P 4 0.83 7.12 0.071 8. CR ( 2) P 1 / 76. BD ( 1) P 3 - P 4 1.05 6.87 0.086 11. CR ( 5) P 1 / 27. LP ( 1) P 1 1.08 4.53 0.100 13. CR ( 2) P 2 / 27. LP ( 1) P 1 0.92 6.95 0.114 13. CR ( 2) P 2 / 32. RY*( 2) P 1 0.73 7.76 0.067 13. CR ( 2) P 2 / 34. RY*( 4) P 1 1.16 7.63 0.084 13. CR ( 2) P 2 / 72. BD*( 1) P 1 - P 3 0.77 7.27 0.069 13. CR ( 2) P 2 / 73. BD*( 1) P 1 - P 4 0.77 7.27 0.069 18. CR ( 2) P 3 / 27. LP ( 1) P 1 1.36 6.93 0.139 18. CR ( 2) P 3 / 31. RY*( 1) P 1 0.99 7.67 0.079 18. CR ( 2) P 3 / 71. BD*( 1) P 1 - P 2 0.82 7.26 0.071 18. CR ( 2) P 3 / 73. BD*( 1) P 1 - P 4 0.88 7.25 0.074 18. CR ( 2) P 3 / 74. BD*( 1) P 2 - P 3 0.72 7.01 0.069 18. CR ( 2) P 3 / 76. BD ( 1) P 3 - P 4 0.85 7.00 0.078 23. CR ( 2) P 4 / 27. LP ( 1) P 1 1.36 6.93 0.139 23. CR ( 2) P 4 / 31. RY*( 1) P 1 0.99 7.67 0.079 23. CR ( 2) P 4 / 71. BD*( 1) P 1 - P 2 0.82 7.26 0.071 23. CR ( 2) P 4 / 72. BD*( 1) P 1 - P 3 0.88 7.25 0.074 23. CR ( 2) P 4 / 75. BD*( 1) P 2 - P 4 0.72 7.01 0.069 23. CR ( 2) P 4 / 76. BD ( 1) P 3 - P 4 0.85 7.00 0.078 27. LP ( 1) P 1 / 36. RY*( 6) P 1 0.60 0.82 0.025 27. LP ( 1) P 1 / 41. RY*( 1) P 2 2.81 0.63 0.048 27. LP ( 1) P 1 / 43. RY*( 3) P 2 0.65 0.63 0.023 27. LP ( 1) P 1 / 51. RY*( 1) P 3 4.02 0.63 0.058 27. LP ( 1) P 1 / 61. RY*( 1) P 4 4.02 0.63 0.058 27. LP ( 1) P 1 / 71. BD*( 1) P 1 - P 2 8.48 0.32 0.057 27. LP ( 1) P 1 / 72. BD*( 1) P 1 - P 3 10.31 0.32 0.062 27. LP ( 1) P 1 / 73. BD*( 1) P 1 - P 4 10.31 0.32 0.062 27. LP ( 1) P 1 / 74. BD*( 1) P 2 - P 3 49.25 0.08 0.062 27. LP ( 1) P 1 / 75. BD*( 1) P 2 - P 4 49.25 0.08 0.062 27. LP ( 1) P 1 / 76. BD ( 1) P 3 - P 4 229.10 0.06 0.119 28. LP ( 1) P 2 / 27. LP ( 1) P 1 3.40 0.41 0.052 28. LP ( 1) P 2 / 34. RY*( 4) P 1 1.47 1.08 0.036 28. LP ( 1) P 2 / 72. BD*( 1) P 1 - P 3 1.53 0.72 0.031 28. LP ( 1) P 2 / 73. BD*( 1) P 1 - P 4 1.53 0.72 0.031 29. LP ( 1) P 3 / 27. LP ( 1) P 1 4.06 0.39 0.056 29. LP ( 1) P 3 / 35. RY*( 5) P 1 0.74 1.26 0.027 29. LP ( 1) P 3 / 71. BD*( 1) P 1 - P 2 1.56 0.71 0.030 29. LP ( 1) P 3 / 73. BD*( 1) P 1 - P 4 2.02 0.71 0.035 29. LP ( 1) P 3 / 74. BD*( 1) P 2 - P 3 1.50 0.47 0.025 29. LP ( 1) P 3 / 76. BD ( 1) P 3 - P 4 2.16 0.46 0.031 30. LP ( 1) P 4 / 27. LP ( 1) P 1 4.06 0.39 0.056 30. LP ( 1) P 4 / 35. RY*( 5) P 1 0.74 1.26 0.027 30. LP ( 1) P 4 / 71. BD*( 1) P 1 - P 2 1.56 0.71 0.030 30. LP ( 1) P 4 / 72. BD*( 1) P 1 - P 3 2.02 0.71 0.035 30. LP ( 1) P 4 / 75. BD*( 1) P 2 - P 4 1.50 0.47 0.025 30. LP ( 1) P 4 / 76. BD ( 1) P 3 - P 4 2.16 0.46 0.031 71. BD*( 1) P 1 - P 2 / 32. RY*( 2) P 1 1.83 0.49 0.100 71. BD*( 1) P 1 - P 2 / 37. RY*( 7) P 1 0.61 0.57 0.068 71. BD*( 1) P 1 - P 2 / 38. RY*( 8) P 1 1.30 0.42 0.086 71. BD*( 1) P 1 - P 2 / 43. RY*( 3) P 2 6.32 0.31 0.162 72. BD*( 1) P 1 - P 3 / 31. RY*( 1) P 1 3.05 0.42 0.110 72. BD*( 1) P 1 - P 3 / 32. RY*( 2) P 1 0.51 0.49 0.050 72. BD*( 1) P 1 - P 3 / 37. RY*( 7) P 1 0.64 0.57 0.064 72. BD*( 1) P 1 - P 3 / 51. RY*( 1) P 3 0.99 0.32 0.058 72. BD*( 1) P 1 - P 3 / 53. RY*( 3) P 3 2.94 0.29 0.098 72. BD*( 1) P 1 - P 3 / 54. RY*( 4) P 3 2.46 0.49 0.117 73. BD*( 1) P 1 - P 4 / 31. RY*( 1) P 1 3.05 0.42 0.110 73. BD*( 1) P 1 - P 4 / 32. RY*( 2) P 1 0.51 0.49 0.050 73. BD*( 1) P 1 - P 4 / 37. RY*( 7) P 1 0.64 0.57 0.064 73. BD*( 1) P 1 - P 4 / 61. RY*( 1) P 4 0.99 0.32 0.058 73. BD*( 1) P 1 - P 4 / 63. RY*( 3) P 4 2.94 0.29 0.098 73. BD*( 1) P 1 - P 4 / 64. RY*( 4) P 4 2.46 0.49 0.117 74. BD*( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 0.58 0.25 0.023 74. BD*( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 1.98 0.24 0.042 75. BD*( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 0.58 0.25 0.023 75. BD*( 1) P 2 - P 4 / 73. BD*( 1) P 1 - P 4 1.98 0.24 0.042 76. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 2.88 0.01 0.008 76. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 2.88 0.01 0.008 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.96305 -0.59883 27(g),72(g),73(g),76(v) 52(v),62(v) 2. BD ( 1) P 1 - P 3 1.96726 -0.58131 27(g),74(g),6(g),71(g),73(g) 76(g),42(v),62(v) 3. BD ( 1) P 1 - P 4 1.96726 -0.58131 27(g),75(g),6(g),71(g),72(g) 76(g),42(v),52(v) 4. BD ( 1) P 2 - P 3 1.73127 -0.22205 73(v),27(v),71(g),75(g),6(g) 31(v),32(v),37(v),43(g) 33(v) 5. BD ( 1) P 2 - P 4 1.73127 -0.22205 72(v),27(v),71(g),74(g),6(g) 31(v),32(v),37(v),43(g) 33(v) 6. BD*( 1) P 3 - P 4 1.94643 -0.21144 33(v),72(g),73(g),74(g) 75(g),35(v) 7. CR ( 1) P 1 2.00000 -76.57627 8. CR ( 2) P 1 1.99890 -7.05514 27(g),76(v),43(v),72(g) 73(g),71(g) 9. CR ( 3) P 1 1.99989 -4.77745 10. CR ( 4) P 1 1.99989 -4.77814 11. CR ( 5) P 1 1.99987 -4.78040 27(g) 12. CR ( 1) P 2 2.00000 -76.36140 13. CR ( 2) P 2 1.99961 -7.20219 27(v),34(v),72(v),73(v) 32(v) 14. CR ( 3) P 2 1.99996 -4.76637 15. CR ( 4) P 2 1.99979 -4.77116 16. CR ( 5) P 2 1.99988 -4.77195 17. CR ( 1) P 3 2.00000 -76.34175 27(v) 18. CR ( 2) P 3 1.99963 -7.18236 27(v),76(g),31(v),73(v),6(g) 71(v),74(g) 19. CR ( 3) P 3 1.99983 -4.74899 20. CR ( 4) P 3 1.99989 -4.75315 21. CR ( 5) P 3 1.99993 -4.74935 22. CR ( 1) P 4 2.00000 -76.34175 27(v) 23. CR ( 2) P 4 1.99963 -7.18236 27(v),76(g),31(v),72(v),6(g) 71(v),75(g) 24. CR ( 3) P 4 1.99983 -4.74899 25. CR ( 4) P 4 1.99989 -4.75315 26. CR ( 5) P 4 1.99993 -4.74935 27. LP ( 1) P 1 1.21674 -0.24856 76(v),74(v),75(v),72(g) 73(g),71(g),51(v),61(v) 41(v),43(v),36(g) 28. LP ( 1) P 2 1.97870 -0.65668 27(v),72(v),73(v),34(v) 29. LP ( 1) P 3 1.97940 -0.63913 27(v),76(g),6(g),73(v),74(g) 71(v),35(v) 30. LP ( 1) P 4 1.97940 -0.63913 27(v),76(g),6(g),72(v),75(g) 71(v),35(v) 31. RY*( 1) P 1 0.02976 0.48766 32. RY*( 2) P 1 0.02321 0.56233 33. RY*( 3) P 1 0.01294 0.58009 34. RY*( 4) P 1 0.00252 0.42786 35. RY*( 5) P 1 0.00208 0.61610 36. RY*( 6) P 1 0.00087 0.56892 37. RY*( 7) P 1 0.00013 0.63831 38. RY*( 8) P 1 0.00009 0.49576 39. RY*( 9) P 1 0.00000 2.90756 40. RY*( 10) P 1 0.00001 0.82844 41. RY*( 1) P 2 0.00488 0.38491 42. RY*( 2) P 2 0.00318 0.38417 43. RY*( 3) P 2 0.00095 0.38322 44. RY*( 4) P 2 0.00027 0.64389 45. RY*( 5) P 2 0.00022 0.36626 46. RY*( 6) P 2 0.00001 0.81462 47. RY*( 7) P 2 0.00000 0.66329 48. RY*( 8) P 2 0.00000 0.55759 49. RY*( 9) P 2 0.00000 3.35478 50. RY*( 10) P 2 0.00000 0.69770 51. RY*( 1) P 3 0.00604 0.38310 52. RY*( 2) P 3 0.00274 0.37369 53. RY*( 3) P 3 0.00159 0.35841 54. RY*( 4) P 3 0.00037 0.56023 55. RY*( 5) P 3 0.00012 0.57243 56. RY*( 6) P 3 0.00000 0.70279 57. RY*( 7) P 3 0.00000 3.32837 58. RY*( 8) P 3 0.00001 0.67417 59. RY*( 9) P 3 0.00000 0.68783 60. RY*( 10) P 3 0.00000 0.73817 61. RY*( 1) P 4 0.00604 0.38310 62. RY*( 2) P 4 0.00274 0.37369 63. RY*( 3) P 4 0.00159 0.35841 64. RY*( 4) P 4 0.00037 0.56023 65. RY*( 5) P 4 0.00012 0.57243 66. RY*( 6) P 4 0.00000 0.70279 67. RY*( 7) P 4 0.00000 3.32837 68. RY*( 8) P 4 0.00001 0.67417 69. RY*( 9) P 4 0.00000 0.68783 70. RY*( 10) P 4 0.00000 0.73817 71. BD*( 1) P 1 - P 2 0.11840 0.07317 72(g),73(g),43(g),32(g) 38(g),27(g),37(g) 72. BD*( 1) P 1 - P 3 0.13944 0.06783 73(g),71(g),53(g),31(g) 54(g),27(g),51(g),37(g) 74(g) 73. BD*( 1) P 1 - P 4 0.13944 0.06783 72(g),71(g),63(g),31(g) 64(g),27(g),61(g),37(g) 75(g) 74. BD*( 1) P 2 - P 3 0.30151 -0.17329 75(g),27(v),72(g),76(g) 75. BD*( 1) P 2 - P 4 0.30151 -0.17329 74(g),27(v),73(g),76(g) 76. BD ( 1) P 3 - P 4 0.43966 -0.18408 27(v),74(g),75(g) ------------------------------- Total Lewis 56.95038 ( 94.9173%) Valence non-Lewis 2.94673 ( 4.9112%) Rydberg non-Lewis 0.10289 ( 0.1715%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 Density matrix has only Abelian symmetry. Density matrix has only Abelian symmetry. 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 15 0.023467382 -0.006124610 0.010607640 2 15 -0.004934810 -0.006604953 0.011440215 3 15 -0.009266262 0.008395711 -0.009851369 4 15 -0.009266311 0.004333851 -0.012196486 ------------------------------------------------------------------- Cartesian Forces: Max 0.023467382 RMS 0.010825930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019733900 RMS 0.013758834 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25264 R2 0.00000 0.25264 R3 0.00000 0.00000 0.25264 R4 0.00000 0.00000 0.00000 0.02018 R5 0.00000 0.00000 0.00000 0.00000 0.02018 R6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.02018 D1 0.00000 0.01563 ITU= 0 Eigenvalues --- 0.01880 0.02018 0.02018 0.15295 0.25264 Eigenvalues --- 0.25264 RFO step: Lambda=-1.58421174D-02 EMin= 1.88030532D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.10013188 RMS(Int)= 0.03169912 Iteration 2 RMS(Cart)= 0.02882229 RMS(Int)= 0.00687202 Iteration 3 RMS(Cart)= 0.00017731 RMS(Int)= 0.00686634 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00686634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96843 -0.00271 0.00000 -0.02201 -0.01398 3.95444 R2 3.96843 -0.01973 0.00000 -0.05202 -0.04527 3.92315 R3 3.96843 -0.01570 0.00000 -0.04908 -0.04083 3.92760 R4 6.48041 -0.00451 0.00000 -0.02015 -0.02413 6.45629 R5 6.48041 -0.00944 0.00000 -0.04702 -0.05286 6.42755 R6 6.48041 0.01520 0.00000 0.28574 0.28168 6.76209 D1 2.09440 0.01848 0.00000 0.11510 0.12435 2.21874 Item Value Threshold Converged? Maximum Force 0.019734 0.000450 NO RMS Force 0.013759 0.000300 NO Maximum Displacement 0.183620 0.001800 NO RMS Displacement 0.126561 0.001200 NO Predicted change in Energy=-7.308705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.392357 -1.896651 -1.480282 2 15 0 0.190983 -0.882577 -3.215317 3 15 0 0.170763 -3.891449 -1.597021 4 15 0 0.172513 -0.788185 0.184636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.092600 0.000000 3 P 2.076042 3.416519 0.000000 4 P 2.078395 3.401313 3.578344 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C03V [C3(P1),3SGV(P1)] New FWG=C01 [X(P4)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.007052 -0.061732 0.427062 2 15 0 0.081888 1.953343 -0.130197 3 15 0 -1.825422 -0.881160 -0.149150 4 15 0 1.750586 -1.010451 -0.147715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7842598 2.4547432 1.3574018 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 274.6658734222 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.01D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.006564 0.000557 0.019275 Ang= -2.33 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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. EnCoef did 14 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1365.23489174 A.U. after 26 cycles NFock= 26 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 0.012849265 -0.008262709 0.008329002 2 15 -0.001848788 -0.006074822 0.014416664 3 15 -0.005997446 0.006944085 -0.010515777 4 15 -0.005003032 0.007393446 -0.012229888 ------------------------------------------------------------------- Cartesian Forces: Max 0.014416664 RMS 0.009013623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015525339 RMS 0.011448647 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.41D-03 DEPred=-7.31D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.5856D-01 Trust test= 1.15D+00 RLast= 3.20D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27512 R2 0.01195 0.23254 R3 0.01942 -0.00978 0.25413 R4 -0.01835 -0.01909 -0.02294 0.03188 R5 -0.02390 -0.02604 -0.03077 0.01480 0.03885 R6 0.00852 0.02397 0.02212 -0.00010 0.00075 D1 -0.03576 -0.02918 -0.03860 0.02560 0.03287 R6 D1 R6 0.00913 D1 -0.00607 0.06857 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.02018 0.05397 0.20254 0.24283 Eigenvalues --- 0.25294 RFO step: Lambda=-8.74716048D-03 EMin= 2.07660818D-03 Quartic linear search produced a step of 1.20953. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.17283039 RMS(Int)= 0.18416406 Iteration 2 RMS(Cart)= 0.10754861 RMS(Int)= 0.09678206 Iteration 3 RMS(Cart)= 0.06181246 RMS(Int)= 0.05199341 Iteration 4 RMS(Cart)= 0.01532949 RMS(Int)= 0.04908085 Iteration 5 RMS(Cart)= 0.00080045 RMS(Int)= 0.04907726 Iteration 6 RMS(Cart)= 0.00008369 RMS(Int)= 0.04907721 Iteration 7 RMS(Cart)= 0.00000903 RMS(Int)= 0.04907721 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.04907721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95444 0.00281 -0.01691 -0.01615 0.01285 3.96729 R2 3.92315 -0.01440 -0.05476 -0.10894 -0.09326 3.82989 R3 3.92760 -0.00911 -0.04938 -0.08769 -0.06705 3.86054 R4 6.45629 -0.00817 -0.02918 -0.19125 -0.24929 6.20699 R5 6.42755 -0.01410 -0.06394 -0.32419 -0.41743 6.01012 R6 6.76209 0.01553 0.34070 0.30506 0.59588 7.35797 D1 2.21874 0.01062 0.15040 0.01913 0.19613 2.41488 Item Value Threshold Converged? Maximum Force 0.015525 0.000450 NO RMS Force 0.011449 0.000300 NO Maximum Displacement 0.432368 0.001800 NO RMS Displacement 0.339705 0.001200 NO Predicted change in Energy=-1.941607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.203815 -2.014980 -1.314339 2 15 0 0.167381 -0.925995 -3.070415 3 15 0 0.084917 -3.958501 -1.811169 4 15 0 0.093419 -0.559386 0.087939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.099400 0.000000 3 P 2.026692 3.284600 0.000000 4 P 2.042912 3.180420 3.893670 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.042108 -0.268437 0.226343 2 15 0 0.160626 1.803612 -0.043824 3 15 0 -2.003482 -0.666780 -0.092739 4 15 0 1.884964 -0.868395 -0.089780 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5519811 2.1288458 1.3464137 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 278.0094564711 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.13D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.018943 0.001712 0.013798 Ang= -2.69 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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) = -1365.25070961 A.U. after 23 cycles NFock= 23 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.009480536 -0.000875276 0.000908820 2 15 0.001554169 -0.004160926 0.016015960 3 15 0.003908068 0.000956801 -0.005808211 4 15 0.004018299 0.004079401 -0.011116570 ------------------------------------------------------------------- Cartesian Forces: Max 0.016015960 RMS 0.006916180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011962642 RMS 0.006312383 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.58D-02 DEPred=-1.94D-02 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 8.02D-01 DXNew= 8.4853D-01 2.4062D+00 Trust test= 8.15D-01 RLast= 8.02D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.22515 R2 -0.00546 0.24551 R3 -0.01488 -0.00714 0.24176 R4 0.00346 -0.01037 -0.00711 0.02242 R5 0.00852 -0.01577 -0.00931 0.00059 0.01788 R6 0.01079 0.01217 0.01404 -0.00183 -0.00004 D1 -0.00883 -0.04531 -0.03967 0.01235 0.01678 R6 D1 R6 0.01735 D1 0.00957 0.08826 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01472 0.02165 0.05883 0.13251 0.24078 Eigenvalues --- 0.25275 RFO step: Lambda=-4.83219897D-03 EMin= 1.47192405D-02 Quartic linear search produced a step of 0.25853. Iteration 1 RMS(Cart)= 0.12146011 RMS(Int)= 0.08944446 Iteration 2 RMS(Cart)= 0.07521941 RMS(Int)= 0.02082412 Iteration 3 RMS(Cart)= 0.00412273 RMS(Int)= 0.01979006 Iteration 4 RMS(Cart)= 0.00001849 RMS(Int)= 0.01979005 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.01979005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96729 -0.00187 0.00332 -0.01233 0.00399 3.97128 R2 3.82989 0.00056 -0.02411 -0.03196 -0.02537 3.80452 R3 3.86054 0.00039 -0.01734 -0.02827 -0.01608 3.84447 R4 6.20699 -0.00515 -0.06445 -0.04927 -0.12266 6.08433 R5 6.01012 -0.01196 -0.10792 -0.31899 -0.43506 5.57507 R6 7.35797 0.00478 0.15405 0.04746 0.17735 7.53532 D1 2.41488 -0.00908 0.05071 -0.13548 -0.07946 2.33542 Item Value Threshold Converged? Maximum Force 0.011963 0.000450 NO RMS Force 0.006312 0.000300 NO Maximum Displacement 0.241520 0.001800 NO RMS Displacement 0.189905 0.001200 NO Predicted change in Energy=-4.743475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.146056 -2.094732 -1.222756 2 15 0 0.167466 -0.928471 -2.942608 3 15 0 0.052635 -3.976251 -1.910978 4 15 0 0.067857 -0.459407 -0.031641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.101511 0.000000 3 P 2.013266 3.219690 0.000000 4 P 2.034404 2.950199 3.987521 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.093452 -0.381428 0.155570 2 15 0 0.304350 1.674812 -0.017577 3 15 0 -2.091810 -0.475081 -0.070340 4 15 0 1.880912 -0.818302 -0.067653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2054226 2.0271549 1.3756701 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 281.5204768645 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.47D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999601 -0.008850 0.000819 0.026814 Ang= -3.24 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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. EnCoef did 9 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1365.25662061 A.U. after 20 cycles NFock= 20 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.016956341 -0.004792740 -0.003673587 2 15 0.001403344 0.003915917 0.016395207 3 15 0.007281810 -0.002978151 -0.000450806 4 15 0.008271187 0.003854974 -0.012270815 ------------------------------------------------------------------- Cartesian Forces: Max 0.016956341 RMS 0.008689233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011839568 RMS 0.008111167 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.91D-03 DEPred=-4.74D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.4270D+00 1.4789D+00 Trust test= 1.25D+00 RLast= 4.93D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.24578 R2 -0.00155 0.23470 R3 -0.02770 -0.01942 0.24134 R4 -0.02956 -0.01026 0.01885 0.07178 R5 0.00365 -0.00388 0.00465 0.00132 0.00479 R6 0.02718 0.01194 0.00100 -0.02623 -0.00020 D1 -0.00273 -0.02594 -0.02793 -0.00746 -0.00489 R6 D1 R6 0.02941 D1 0.01969 0.06132 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.05078 0.08259 0.09346 0.23834 Eigenvalues --- 0.28425 RFO step: Lambda=-9.26314452D-03 EMin= 3.69560766D-03 Quartic linear search produced a step of 0.55872. Iteration 1 RMS(Cart)= 0.08178925 RMS(Int)= 0.21879970 Iteration 2 RMS(Cart)= 0.07017188 RMS(Int)= 0.13899882 Iteration 3 RMS(Cart)= 0.08017724 RMS(Int)= 0.06118432 Iteration 4 RMS(Cart)= 0.06255527 RMS(Int)= 0.01549784 Iteration 5 RMS(Cart)= 0.00239857 RMS(Int)= 0.01322614 Iteration 6 RMS(Cart)= 0.00011420 RMS(Int)= 0.01322135 Iteration 7 RMS(Cart)= 0.00001488 RMS(Int)= 0.01322134 Iteration 8 RMS(Cart)= 0.00000124 RMS(Int)= 0.01322134 Iteration 9 RMS(Cart)= 0.00000010 RMS(Int)= 0.01322134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97128 -0.01041 0.00223 -0.03195 -0.02659 3.94469 R2 3.80452 -0.00092 -0.01418 -0.02203 -0.01527 3.78925 R3 3.84447 0.00582 -0.00898 0.01083 0.02195 3.86642 R4 6.08433 0.00844 -0.06853 0.18606 0.11508 6.19941 R5 5.57507 -0.01011 -0.24307 -0.53603 -0.78095 4.79412 R6 7.53532 -0.00197 0.09909 0.03428 0.11436 7.64968 D1 2.33542 -0.01184 -0.04439 -0.20811 -0.25212 2.08330 Item Value Threshold Converged? Maximum Force 0.011840 0.000450 NO RMS Force 0.008111 0.000300 NO Maximum Displacement 0.403541 0.001800 NO RMS Displacement 0.266450 0.001200 NO Predicted change in Energy=-9.489588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.051029 -2.201994 -1.158858 2 15 0 0.164949 -0.848769 -2.733515 3 15 0 -0.002652 -4.034968 -1.970425 4 15 0 0.030634 -0.373131 -0.245186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.087440 0.000000 3 P 2.005187 3.280588 0.000000 4 P 2.046022 2.536938 4.048037 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.219984 -0.454158 0.045966 2 15 0 0.632084 1.450885 -0.000931 3 15 0 -2.206886 -0.192900 -0.022873 4 15 0 1.794786 -0.803827 -0.022162 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4427717 1.9099877 1.4146071 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 287.2497562099 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 5.03D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998302 -0.005667 0.000695 0.057966 Ang= -6.68 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1365.27236333 A.U. after 19 cycles NFock= 19 Conv=0.93D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.019059429 -0.032064459 -0.018514996 2 15 -0.000127674 0.029109529 0.025578711 3 15 0.007647178 -0.011564463 0.012254672 4 15 0.011539926 0.014519392 -0.019318386 ------------------------------------------------------------------- Cartesian Forces: Max 0.032064459 RMS 0.018919619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048918276 RMS 0.026085078 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.57D-02 DEPred=-9.49D-03 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-01 DXNew= 2.4000D+00 2.5121D+00 Trust test= 1.66D+00 RLast= 8.37D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.14167 R2 -0.07614 0.14347 R3 0.06388 0.03543 0.15769 R4 0.14556 0.14102 -0.12785 -0.24041 R5 -0.01167 -0.01213 0.01889 0.02522 0.00234 R6 -0.01718 -0.01607 0.04111 0.04581 -0.00700 D1 0.00415 0.01197 -0.02458 -0.04155 -0.00624 R6 D1 R6 0.01013 D1 0.01932 0.03210 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.39835 0.00179 0.04091 0.08601 0.17024 Eigenvalues --- 0.23135 RFO step: Lambda=-4.08948308D-01 EMin=-3.98354247D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.20698838 RMS(Int)= 0.28780105 Iteration 2 RMS(Cart)= 0.16375762 RMS(Int)= 0.19977220 Iteration 3 RMS(Cart)= 0.07007408 RMS(Int)= 0.14005600 Iteration 4 RMS(Cart)= 0.05397495 RMS(Int)= 0.10644930 Iteration 5 RMS(Cart)= 0.04426314 RMS(Int)= 0.09474379 Iteration 6 RMS(Cart)= 0.00207489 RMS(Int)= 0.09471792 Iteration 7 RMS(Cart)= 0.00021005 RMS(Int)= 0.09471779 Iteration 8 RMS(Cart)= 0.00002225 RMS(Int)= 0.09471779 Iteration 9 RMS(Cart)= 0.00000242 RMS(Int)= 0.09471779 Iteration 10 RMS(Cart)= 0.00000027 RMS(Int)= 0.09471779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94469 -0.03205 0.00000 -0.32600 -0.22362 3.72107 R2 3.78925 -0.02238 0.00000 -0.28657 -0.13111 3.65814 R3 3.86642 0.02317 0.00000 0.28416 0.38613 4.25255 R4 6.19941 0.04892 0.00000 0.82938 0.74241 6.94182 R5 4.79412 -0.01286 0.00000 -0.10409 -0.14485 4.64926 R6 7.64968 -0.01060 0.00000 -0.16398 -0.24365 7.40603 D1 2.08330 -0.00522 0.00000 0.08468 0.13139 2.21469 Item Value Threshold Converged? Maximum Force 0.048918 0.000450 NO RMS Force 0.026085 0.000300 NO Maximum Displacement 0.820956 0.001800 NO RMS Displacement 0.471608 0.001200 NO Predicted change in Energy=-2.166843D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.217651 -2.223908 -1.593289 2 15 0 0.122561 -0.605222 -2.661692 3 15 0 0.079221 -4.136008 -1.648815 4 15 0 0.157772 -0.493723 -0.204188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 1.969105 0.000000 3 P 1.935806 3.673452 0.000000 4 P 2.250352 2.460284 3.919102 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.372294 0.026986 0.241156 2 15 0 1.119074 1.274422 -0.070449 3 15 0 -2.267306 -0.148554 -0.113042 4 15 0 1.520526 -1.152854 -0.057666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3404406 1.8286079 1.3804458 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.0702321154 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 8.10D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995895 0.030441 0.002345 0.085206 Ang= 10.39 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1365.29625770 A.U. after 23 cycles NFock= 23 Conv=0.16D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.010462256 -0.034760265 0.045195404 2 15 0.012273110 0.062367753 0.012640169 3 15 0.001154336 -0.021325481 -0.001491079 4 15 -0.002965191 -0.006282007 -0.056344494 ------------------------------------------------------------------- Cartesian Forces: Max 0.062367753 RMS 0.030607446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053946743 RMS 0.030206955 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.39D-02 DEPred=-2.17D-01 R= 1.10D-01 Trust test= 1.10D-01 RLast= 9.30D-01 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29661 R2 -0.01409 0.19440 R3 -0.02646 -0.00091 0.21037 R4 -0.00810 0.01743 -0.03789 0.05959 R5 -0.04217 -0.00605 0.03657 0.01193 0.02119 R6 0.04013 0.01146 0.00766 -0.02192 -0.01507 D1 -0.01231 -0.00480 -0.01493 -0.00103 -0.01014 R6 D1 R6 0.03213 D1 0.01145 0.03782 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.03570 0.06285 0.08815 0.21708 Eigenvalues --- 0.31223 RFO step: Lambda=-4.05605405D-02 EMin= 1.41402510D-03 Quartic linear search produced a step of -0.13112. Iteration 1 RMS(Cart)= 0.08959774 RMS(Int)= 0.21617900 Iteration 2 RMS(Cart)= 0.06048145 RMS(Int)= 0.13705411 Iteration 3 RMS(Cart)= 0.05807302 RMS(Int)= 0.05990326 Iteration 4 RMS(Cart)= 0.04489228 RMS(Int)= 0.00224953 Iteration 5 RMS(Cart)= 0.00032118 RMS(Int)= 0.00217551 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00217551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72107 0.05395 0.02932 0.04469 0.07168 3.79274 R2 3.65814 -0.01008 0.01719 -0.05994 -0.04649 3.61165 R3 4.25255 -0.02685 -0.05063 0.09461 0.04183 4.29438 R4 6.94182 0.01630 -0.09734 0.30488 0.20967 7.15148 R5 4.64926 -0.04534 0.01899 -0.79324 -0.77349 3.87577 R6 7.40603 0.01733 0.03195 0.05869 0.09243 7.49846 D1 2.21469 -0.00572 -0.01723 -0.12944 -0.14750 2.06719 Item Value Threshold Converged? Maximum Force 0.053947 0.000450 NO RMS Force 0.030207 0.000300 NO Maximum Displacement 0.402687 0.001800 NO RMS Displacement 0.237445 0.001200 NO Predicted change in Energy=-3.663468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.202861 -2.311404 -1.627177 2 15 0 0.122170 -0.509237 -2.448599 3 15 0 0.061855 -4.204179 -1.632835 4 15 0 0.160739 -0.434041 -0.399372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.007034 0.000000 3 P 1.911205 3.784403 0.000000 4 P 2.272488 2.050969 3.968015 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.462124 0.066305 0.220037 2 15 0 1.271682 1.035610 -0.067273 3 15 0 -2.337219 -0.102727 -0.108828 4 15 0 1.527661 -0.999188 -0.043936 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5800809 1.6831766 1.3930260 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 293.5373277267 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.20D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.004937 0.002575 0.014788 Ang= 1.81 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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) = -1365.32284909 A.U. after 19 cycles NFock= 19 Conv=0.96D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.004483300 -0.012355752 0.030127658 2 15 0.006739233 0.047630883 -0.044005966 3 15 0.000620227 -0.029484721 -0.001906061 4 15 -0.002876159 -0.005790411 0.015784369 ------------------------------------------------------------------- Cartesian Forces: Max 0.047630883 RMS 0.023265492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042018681 RMS 0.021711288 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.66D-02 DEPred=-3.66D-02 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-01 DXNew= 4.0363D+00 2.4768D+00 Trust test= 7.26D-01 RLast= 8.26D-01 DXMaxT set to 2.48D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.08083 R2 -0.01737 0.19866 R3 0.07352 -0.00015 0.16418 R4 -0.00098 0.01600 -0.04092 0.05990 R5 0.00057 0.01296 0.01353 0.00397 0.09091 R6 -0.00113 0.01052 0.02683 -0.02044 -0.00823 D1 -0.02033 -0.00339 -0.01148 -0.00131 -0.00202 R6 D1 R6 0.02426 D1 0.00980 0.03807 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01507 0.03525 0.06636 0.08025 0.11115 Eigenvalues --- 0.22242 RFO step: Lambda=-4.28915932D-02 EMin= 1.50716826D-02 Quartic linear search produced a step of -0.10519. Iteration 1 RMS(Cart)= 0.15389204 RMS(Int)= 0.20698529 Iteration 2 RMS(Cart)= 0.13542315 RMS(Int)= 0.13145036 New curvilinear step failed, DQL= 1.91D+00 SP=-3.53D-01. ITry= 1 IFail=1 DXMaxC= 5.79D-01 DCOld= 1.00D+10 DXMaxT= 2.48D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15176014 RMS(Int)= 0.17947464 Iteration 2 RMS(Cart)= 0.13702974 RMS(Int)= 0.10571331 Iteration 3 RMS(Cart)= 0.01635663 RMS(Int)= 0.09611855 Iteration 4 RMS(Cart)= 0.02831531 RMS(Int)= 0.08059351 Iteration 5 RMS(Cart)= 0.07850652 RMS(Int)= 0.05296340 Iteration 6 RMS(Cart)= 0.01127323 RMS(Int)= 0.04677108 Iteration 7 RMS(Cart)= 0.00394632 RMS(Int)= 0.04672549 Iteration 8 RMS(Cart)= 0.00119114 RMS(Int)= 0.04672378 Iteration 9 RMS(Cart)= 0.00039050 RMS(Int)= 0.04672361 Iteration 10 RMS(Cart)= 0.00012627 RMS(Int)= 0.04672359 Iteration 11 RMS(Cart)= 0.00004103 RMS(Int)= 0.04672359 Iteration 12 RMS(Cart)= 0.00001331 RMS(Int)= 0.04672359 Iteration 13 RMS(Cart)= 0.00000432 RMS(Int)= 0.04672359 Iteration 14 RMS(Cart)= 0.00000140 RMS(Int)= 0.04672359 Iteration 15 RMS(Cart)= 0.00000045 RMS(Int)= 0.04672359 ITry= 2 IFail=0 DXMaxC= 7.67D-01 DCOld= 1.00D+10 DXMaxT= 2.48D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79274 0.04202 -0.00754 0.60792 0.55062 4.34336 R2 3.61165 0.00561 0.00489 0.04742 0.12301 3.73466 R3 4.29438 -0.02412 -0.00440 -0.36806 -0.26627 4.02811 R4 7.15148 0.01103 -0.02206 0.03883 0.00355 7.15503 R5 3.87577 0.02461 0.08137 0.11231 0.17765 4.05342 R6 7.49846 0.01390 -0.00972 0.37343 0.25896 7.75743 D1 2.06719 -0.00051 0.01552 0.03680 0.04972 2.11690 Item Value Threshold Converged? Maximum Force 0.042019 0.000450 NO RMS Force 0.021711 0.000300 NO Maximum Displacement 0.767298 0.001800 NO RMS Displacement 0.382400 0.001200 NO Predicted change in Energy=-3.095929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.049111 -2.351844 -1.221141 2 15 0 0.167483 -0.515269 -2.585969 3 15 0 -0.020500 -4.224806 -1.851184 4 15 0 0.044030 -0.366942 -0.449690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.298408 0.000000 3 P 1.976299 3.786279 0.000000 4 P 2.131583 2.144978 4.105053 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.454762 -0.359704 0.042442 2 15 0 1.233853 1.198942 -0.000918 3 15 0 -2.381636 0.074791 -0.021831 4 15 0 1.602544 -0.914029 -0.019693 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7687069 1.6361835 1.3182347 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 283.8665984573 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 5.10D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999327 -0.035406 -0.000251 -0.009594 Ang= -4.20 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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. EnCoef did 7 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1365.32143977 A.U. after 20 cycles NFock= 20 Conv=0.98D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 0.002109352 -0.009967507 -0.031779429 2 15 -0.002444227 0.000761226 0.026596404 3 15 -0.001235880 0.001245562 0.014209325 4 15 0.001570755 0.007960720 -0.009026301 ------------------------------------------------------------------- Cartesian Forces: Max 0.031779429 RMS 0.013478233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032406270 RMS 0.019693081 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 1.41D-03 DEPred=-3.10D-02 R=-4.55D-02 Trust test=-4.55D-02 RLast= 7.00D-01 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.13013 R2 -0.01998 0.18049 R3 0.01831 -0.02305 0.18961 R4 -0.02938 -0.00025 -0.03413 0.05906 R5 0.02297 0.00966 -0.01455 -0.01100 0.10084 R6 0.02639 0.02067 0.01238 -0.02505 0.00562 D1 -0.01415 0.00257 -0.00954 0.00122 0.00152 R6 D1 R6 0.03227 D1 0.00927 0.03668 ITU= -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56112. Iteration 1 RMS(Cart)= 0.14053238 RMS(Int)= 0.08419487 Iteration 2 RMS(Cart)= 0.10998076 RMS(Int)= 0.03878301 Iteration 3 RMS(Cart)= 0.02126180 RMS(Int)= 0.01151915 Iteration 4 RMS(Cart)= 0.00057302 RMS(Int)= 0.01150495 Iteration 5 RMS(Cart)= 0.00001564 RMS(Int)= 0.01150495 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.01150495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34336 -0.03241 -0.30896 0.00000 -0.31917 4.02419 R2 3.73466 -0.01893 -0.06902 0.00000 -0.08880 3.64586 R3 4.02811 0.01909 0.14941 0.00000 0.13594 4.16405 R4 7.15503 0.02633 -0.00199 0.00000 0.00701 7.16204 R5 4.05342 -0.01251 -0.09968 0.00000 -0.09586 3.95756 R6 7.75743 -0.00960 -0.14531 0.00000 -0.13355 7.62388 D1 2.11690 -0.00008 -0.02790 0.00000 -0.03190 2.08500 Item Value Threshold Converged? Maximum Force 0.032406 0.000450 NO RMS Force 0.019693 0.000300 NO Maximum Displacement 0.429887 0.001800 NO RMS Displacement 0.235045 0.001200 NO Predicted change in Energy=-4.893683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.190475 -2.325449 -1.448627 2 15 0 0.150748 -0.512082 -2.511682 3 15 0 0.054484 -4.218752 -1.727246 4 15 0 0.127146 -0.402579 -0.420428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.129511 0.000000 3 P 1.929308 3.789987 0.000000 4 P 2.203522 2.094253 4.034381 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.458943 -0.128244 0.205901 2 15 0 1.256486 1.110165 -0.035891 3 15 0 -2.360265 -0.020573 -0.103307 4 15 0 1.562722 -0.961348 -0.066703 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3091143 1.6546108 1.3624366 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 289.4408525134 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.00D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Lowest energy guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 -0.025869 -0.000203 -0.004176 Ang= -3.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.016926 0.000045 0.005360 Ang= 2.03 deg. Keep R1 ints in memory in canonical form, NReq=5219533. 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) = -1365.33120673 A.U. after 18 cycles NFock= 18 Conv=0.87D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 0.001283995 0.010627127 0.000205653 2 15 -0.000274759 0.012061015 -0.008621792 3 15 -0.000210264 -0.020011822 0.002763140 4 15 -0.000798971 -0.002676321 0.005652999 ------------------------------------------------------------------- Cartesian Forces: Max 0.020011822 RMS 0.008074730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014325073 RMS 0.006761982 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.16824 R2 -0.04563 0.18571 R3 0.00822 -0.00350 0.18360 R4 -0.02404 0.00053 -0.04006 0.05822 R5 0.03135 -0.00238 -0.01163 -0.00754 0.09985 R6 0.04460 0.01222 0.00452 -0.02386 0.01131 D1 -0.01851 0.00312 -0.00644 0.00146 -0.00051 R6 D1 R6 0.03998 D1 0.00782 0.03678 ITU= 0 -1 1 0 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03481 0.04716 0.06936 0.09948 0.17043 Eigenvalues --- 0.23690 RFO step: Lambda=-4.87030149D-03 EMin= 3.48054073D-02 Quartic linear search produced a step of 0.02843. Iteration 1 RMS(Cart)= 0.09237333 RMS(Int)= 0.03208863 Iteration 2 RMS(Cart)= 0.03285905 RMS(Int)= 0.00307445 Iteration 3 RMS(Cart)= 0.00081170 RMS(Int)= 0.00276583 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00276582 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00276582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02419 -0.00186 0.00658 0.03313 0.04254 4.06673 R2 3.64586 0.00796 0.00097 0.05933 0.06506 3.71093 R3 4.16405 -0.00105 -0.00371 0.06799 0.06718 4.23123 R4 7.16204 0.01433 0.00030 0.27639 0.27419 7.43622 R5 3.95756 0.00642 0.00233 0.07438 0.07577 4.03333 R6 7.62388 -0.00208 0.00357 -0.01154 -0.01047 7.61340 D1 2.08500 0.00121 0.00051 0.05207 0.05361 2.13861 Item Value Threshold Converged? Maximum Force 0.014325 0.000450 NO RMS Force 0.006762 0.000300 NO Maximum Displacement 0.194979 0.001800 NO RMS Displacement 0.122012 0.001200 NO Predicted change in Energy=-2.643508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.198917 -2.321745 -1.551806 2 15 0 0.139152 -0.431023 -2.522414 3 15 0 0.058039 -4.266335 -1.645677 4 15 0 0.143627 -0.439759 -0.388088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.152022 0.000000 3 P 1.963738 3.935081 0.000000 4 P 2.239072 2.134349 4.028838 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.465721 -0.003989 0.217989 2 15 0 1.370904 1.083808 -0.055332 3 15 0 -2.402005 -0.032995 -0.107941 4 15 0 1.496822 -1.046823 -0.054715 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9823252 1.6041084 1.3181780 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 284.7302500397 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.91D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 0.014962 -0.000178 0.015891 Ang= 2.50 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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) = -1365.33323617 A.U. after 17 cycles NFock= 17 Conv=0.89D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 0.005106853 0.001071619 0.005970106 2 15 -0.000396292 0.004584944 0.005718238 3 15 -0.002380024 0.001349911 0.000403400 4 15 -0.002330538 -0.007006474 -0.012091744 ------------------------------------------------------------------- Cartesian Forces: Max 0.012091744 RMS 0.005205200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008729553 RMS 0.004872781 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 10 DE= -2.03D-03 DEPred=-2.64D-03 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.0827D+00 9.2203D-01 Trust test= 7.68D-01 RLast= 3.07D-01 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.14920 R2 -0.03203 0.19546 R3 0.00492 -0.00295 0.18622 R4 -0.04294 -0.01107 -0.02089 0.06312 R5 0.01847 0.01878 -0.00261 0.01068 0.14421 R6 0.03339 0.02271 0.00302 -0.02010 0.01241 D1 -0.01404 -0.00223 -0.00705 -0.00738 -0.00767 R6 D1 R6 0.03278 D1 0.01012 0.03682 ITU= 1 0 -1 1 0 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.02640 0.04880 0.06631 0.15160 0.17629 Eigenvalues --- 0.21382 RFO step: Lambda=-1.33173796D-03 EMin= 2.63962017D-02 Quartic linear search produced a step of -0.13647. Iteration 1 RMS(Cart)= 0.03899315 RMS(Int)= 0.00116334 Iteration 2 RMS(Cart)= 0.00067019 RMS(Int)= 0.00020129 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06673 0.00502 -0.00581 0.06593 0.06033 4.12706 R2 3.71093 -0.00123 -0.00888 0.00919 0.00066 3.71159 R3 4.23123 -0.00724 -0.00917 -0.02932 -0.03828 4.19296 R4 7.43622 0.00034 -0.03742 0.11215 0.07456 7.51078 R5 4.03333 -0.00873 -0.01034 -0.05628 -0.06669 3.96665 R6 7.61340 -0.00081 0.00143 0.00392 0.00517 7.61857 D1 2.13861 0.00317 -0.00732 0.08938 0.08213 2.22074 Item Value Threshold Converged? Maximum Force 0.008730 0.000450 NO RMS Force 0.004873 0.000300 NO Maximum Displacement 0.052895 0.001800 NO RMS Displacement 0.039163 0.001200 NO Predicted change in Energy=-7.445925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.173771 -2.331939 -1.536220 2 15 0 0.135959 -0.403032 -2.512440 3 15 0 0.044463 -4.280799 -1.645561 4 15 0 0.135251 -0.443091 -0.413763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.183946 0.000000 3 P 1.964086 3.974534 0.000000 4 P 2.218817 2.099059 4.031571 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.474234 -0.016593 0.192339 2 15 0 1.409107 1.062990 -0.046713 3 15 0 -2.417089 -0.011604 -0.095629 4 15 0 1.482215 -1.034793 -0.049997 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2453531 1.5840229 1.3104544 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 285.0136599032 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.54D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001888 0.000136 0.004562 Ang= -0.57 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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) = -1365.33399989 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 0.005147964 0.005483842 0.001398595 2 15 -0.001306266 -0.001404880 -0.003020664 3 15 -0.002052684 0.002192146 0.000819646 4 15 -0.001789014 -0.006271108 0.000802422 ------------------------------------------------------------------- Cartesian Forces: Max 0.006271108 RMS 0.003217098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003741112 RMS 0.002469732 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 10 11 DE= -7.64D-04 DEPred=-7.45D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.0827D+00 4.4378D-01 Trust test= 1.03D+00 RLast= 1.48D-01 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.15856 R2 -0.02349 0.20548 R3 0.01053 -0.01644 0.14028 R4 -0.03606 -0.00950 0.00007 0.06072 R5 -0.01002 0.01658 -0.01240 0.00072 0.17838 R6 0.03452 0.02323 0.00290 -0.01369 -0.00354 D1 -0.01629 0.00206 0.00481 -0.01630 0.00304 R6 D1 R6 0.03229 D1 0.01011 0.03371 ITU= 1 1 0 -1 1 0 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01703 0.06007 0.07224 0.14704 0.16848 Eigenvalues --- 0.22547 RFO step: Lambda=-6.99658977D-04 EMin= 1.70275220D-02 Quartic linear search produced a step of 0.05057. Iteration 1 RMS(Cart)= 0.03795811 RMS(Int)= 0.00090217 Iteration 2 RMS(Cart)= 0.00043863 RMS(Int)= 0.00057019 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00057019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12706 -0.00095 0.00305 0.01791 0.02155 4.14861 R2 3.71159 0.00095 0.00003 -0.00791 -0.00688 3.70471 R3 4.19296 -0.00374 -0.00194 -0.04440 -0.04575 4.14720 R4 7.51078 -0.00054 0.00377 0.04851 0.05176 7.56254 R5 3.96665 0.00300 -0.00337 0.01903 0.01549 3.98213 R6 7.61857 -0.00301 0.00026 -0.05916 -0.05942 7.55914 D1 2.22074 0.00293 0.00415 0.11968 0.12398 2.34472 Item Value Threshold Converged? Maximum Force 0.003741 0.000450 NO RMS Force 0.002470 0.000300 NO Maximum Displacement 0.053796 0.001800 NO RMS Displacement 0.038100 0.001200 NO Predicted change in Energy=-3.692993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.145303 -2.329169 -1.546896 2 15 0 0.128108 -0.380249 -2.519790 3 15 0 0.030607 -4.280068 -1.626876 4 15 0 0.128491 -0.469375 -0.414421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.195351 0.000000 3 P 1.960447 4.001924 0.000000 4 P 2.194606 2.107255 4.000127 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.471033 0.000789 0.164076 2 15 0 1.444676 1.053119 -0.041415 3 15 0 -2.416052 0.000227 -0.081391 4 15 0 1.442410 -1.054135 -0.041270 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2285048 1.5897034 1.3108591 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 285.2415085338 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 7.16D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001495 -0.000071 0.006361 Ang= 0.75 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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) = -1365.33450786 A.U. after 16 cycles NFock= 16 Conv=0.95D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 0.003968153 0.003791506 0.000159365 2 15 -0.001160260 -0.002713183 0.000324350 3 15 -0.001653100 0.001483657 0.000029620 4 15 -0.001154792 -0.002561980 -0.000513335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968153 RMS 0.002082778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163364 RMS 0.001379716 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.08D-04 DEPred=-3.69D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.0827D+00 4.6886D-01 Trust test= 1.38D+00 RLast= 1.56D-01 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.12479 R2 -0.02120 0.21873 R3 -0.00624 -0.04586 0.09983 R4 -0.01581 -0.00815 0.01106 0.05899 R5 -0.02019 0.03180 0.00070 -0.00173 0.17409 R6 0.01131 0.01930 0.00824 -0.01728 -0.01052 D1 -0.00461 0.01086 0.01804 -0.02111 0.00126 R6 D1 R6 0.03362 D1 0.01122 0.02827 ITU= 1 1 1 0 -1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01183 0.05517 0.07177 0.11950 0.15586 Eigenvalues --- 0.23142 RFO step: Lambda=-1.77156408D-04 EMin= 1.18341842D-02 Quartic linear search produced a step of 0.80238. Iteration 1 RMS(Cart)= 0.03477215 RMS(Int)= 0.00141909 Iteration 2 RMS(Cart)= 0.00053821 RMS(Int)= 0.00111539 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00111539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14861 -0.00169 0.01729 -0.02143 -0.00296 4.14565 R2 3.70471 0.00054 -0.00552 -0.00344 -0.00699 3.69771 R3 4.14720 -0.00168 -0.03671 -0.00904 -0.04464 4.10256 R4 7.56254 -0.00119 0.04153 -0.01855 0.02193 7.58446 R5 3.98213 0.00030 0.01243 -0.01341 -0.00130 3.98084 R6 7.55914 -0.00107 -0.04768 -0.00498 -0.05365 7.50549 D1 2.34472 0.00216 0.09948 0.04752 0.14721 2.49192 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.062665 0.001800 NO RMS Displacement 0.034938 0.001200 NO Predicted change in Energy=-2.117974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.112142 -2.324444 -1.555652 2 15 0 0.118959 -0.368094 -2.521037 3 15 0 0.014647 -4.276227 -1.613290 4 15 0 0.120438 -0.490096 -0.418006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.193783 0.000000 3 P 1.956746 4.013526 0.000000 4 P 2.170983 2.106567 3.971736 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.465367 0.014028 0.131146 2 15 0 1.465556 1.042086 -0.034122 3 15 0 -2.412261 0.007687 -0.064860 4 15 0 1.412073 -1.063801 -0.032165 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2792864 1.5994895 1.3163400 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.1307031558 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.74D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000970 -0.000086 0.004352 Ang= 0.51 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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) = -1365.33476258 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 0.002455887 -0.000277606 -0.000786682 2 15 -0.000750413 -0.001777714 -0.000215507 3 15 -0.001222601 0.000349954 -0.000586254 4 15 -0.000482872 0.001705367 0.001588443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455887 RMS 0.001228910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001395214 RMS 0.000939659 Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.55D-04 DEPred=-2.12D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.0827D+00 4.9369D-01 Trust test= 1.20D+00 RLast= 1.65D-01 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11774 R2 -0.02234 0.21972 R3 -0.01261 -0.04624 0.12029 R4 -0.01703 -0.00655 0.00201 0.05858 R5 -0.01255 0.03527 0.01253 -0.00249 0.16773 R6 0.01130 0.01630 0.02155 -0.02241 -0.01085 D1 -0.00246 0.00870 0.02363 -0.01722 0.00123 R6 D1 R6 0.04639 D1 0.01354 0.02026 ITU= 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00878 0.05194 0.08316 0.12373 0.16738 Eigenvalues --- 0.22431 RFO step: Lambda=-9.16125120D-05 EMin= 8.78372429D-03 Quartic linear search produced a step of 0.26002. Iteration 1 RMS(Cart)= 0.01482163 RMS(Int)= 0.00036482 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00034417 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14565 -0.00074 -0.00077 -0.00259 -0.00300 4.14264 R2 3.69771 -0.00027 -0.00182 -0.00277 -0.00398 3.69373 R3 4.10256 0.00097 -0.01161 0.00386 -0.00740 4.09516 R4 7.58446 -0.00115 0.00570 -0.00766 -0.00228 7.58218 R5 3.98084 0.00058 -0.00034 0.00381 0.00337 3.98421 R6 7.50549 0.00101 -0.01395 0.01188 -0.00238 7.50311 D1 2.49192 0.00140 0.03828 0.04388 0.08221 2.57413 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.033208 0.001800 NO RMS Displacement 0.014823 0.001200 NO Predicted change in Energy=-5.549356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.094569 -2.324115 -1.553923 2 15 0 0.114499 -0.368602 -2.522410 3 15 0 0.006037 -4.275237 -1.614042 4 15 0 0.115935 -0.490908 -0.417608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.192193 0.000000 3 P 1.954638 4.012317 0.000000 4 P 2.167066 2.108353 3.970476 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.464355 0.012271 0.113618 2 15 0 1.464922 1.043353 -0.029447 3 15 0 -2.411603 0.008688 -0.056156 4 15 0 1.411035 -1.064311 -0.028015 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2864180 1.6018124 1.3168931 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.3053737656 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.56D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 -0.000013 0.000037 Ang= -0.02 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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) = -1365.33485918 A.U. after 16 cycles NFock= 16 Conv=0.16D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 0.001936506 -0.000872506 -0.001141097 2 15 -0.000610143 -0.001343541 0.000294980 3 15 -0.001017095 -0.000320820 -0.000548432 4 15 -0.000309267 0.002536867 0.001394548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536867 RMS 0.001224476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603722 RMS 0.000963707 Search for a local minimum. Step number 14 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -9.66D-05 DEPred=-5.55D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 2.0827D+00 2.4848D-01 Trust test= 1.74D+00 RLast= 8.28D-02 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11344 R2 -0.02351 0.21975 R3 -0.00848 -0.04923 0.13924 R4 -0.02245 -0.00286 0.02464 0.04700 R5 -0.00715 0.03814 -0.00556 -0.00244 0.17047 R6 0.01772 0.01257 0.02835 -0.00968 -0.02664 D1 0.00245 0.00417 0.00392 -0.00330 -0.00010 R6 D1 R6 0.05172 D1 0.00293 0.00416 ITU= 1 1 1 1 1 0 -1 1 Eigenvalues --- 0.00347 0.04135 0.07981 0.13949 0.15868 Eigenvalues --- 0.23806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.49986575D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.52605 -2.52605 Iteration 1 RMS(Cart)= 0.03488932 RMS(Int)= 0.03001413 Iteration 2 RMS(Cart)= 0.01328143 RMS(Int)= 0.00217994 Iteration 3 RMS(Cart)= 0.00003918 RMS(Int)= 0.00217860 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00217860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14264 -0.00074 -0.00759 -0.00794 -0.01325 4.12939 R2 3.69373 -0.00028 -0.01006 0.00123 -0.00496 3.68877 R3 4.09516 0.00160 -0.01870 0.01679 0.00026 4.09542 R4 7.58218 -0.00068 -0.00577 0.00387 -0.00395 7.57823 R5 3.98421 0.00003 0.00852 -0.00476 0.00321 3.98742 R6 7.50311 0.00127 -0.00601 0.02185 0.01388 7.51699 D1 2.57413 0.00111 0.20766 0.07166 0.27948 2.85362 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.108059 0.001800 NO RMS Displacement 0.048086 0.001200 NO Predicted change in Energy=-1.668215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.037387 -2.325220 -1.553373 2 15 0 0.099628 -0.371500 -2.522504 3 15 0 -0.022226 -4.276151 -1.616544 4 15 0 0.101887 -0.485991 -0.415563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.185179 0.000000 3 P 1.952012 4.010225 0.000000 4 P 2.167203 2.110051 3.977822 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.463433 0.010574 0.056450 2 15 0 1.459302 1.046455 -0.014602 3 15 0 -2.413618 0.006157 -0.027875 4 15 0 1.417750 -1.063186 -0.013973 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3168967 1.6021133 1.3152536 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.4728108525 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.19D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000058 -0.000014 -0.001050 Ang= -0.12 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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) = -1365.33509794 A.U. after 18 cycles NFock= 18 Conv=0.93D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 0.000790378 -0.001963296 -0.000777409 2 15 -0.000228738 -0.000086581 0.000412094 3 15 -0.000487458 -0.000750235 -0.000485522 4 15 -0.000074182 0.002800112 0.000850837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800112 RMS 0.001115029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608063 RMS 0.000886868 Search for a local minimum. Step number 15 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -2.39D-04 DEPred=-1.67D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 2.0827D+00 8.4069D-01 Trust test= 1.43D+00 RLast= 2.80D-01 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11807 R2 -0.02328 0.21855 R3 -0.00335 -0.04948 0.12161 R4 -0.02132 -0.00116 0.02814 0.04578 R5 -0.00993 0.03727 -0.00320 -0.00368 0.17195 R6 0.02252 0.01186 0.02039 -0.00676 -0.02630 D1 0.00063 0.00241 -0.00174 -0.00169 0.00127 R6 D1 R6 0.04897 D1 -0.00172 0.00241 ITU= 1 1 1 1 1 1 0 -1 Eigenvalues --- 0.00224 0.03806 0.08020 0.13066 0.15815 Eigenvalues --- 0.23416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.20300181D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46889 -3.10746 1.63857 Iteration 1 RMS(Cart)= 0.03637731 RMS(Int)= 0.03469795 Iteration 2 RMS(Cart)= 0.01492389 RMS(Int)= 0.00212596 Iteration 3 RMS(Cart)= 0.00004627 RMS(Int)= 0.00212396 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00212396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12939 0.00017 -0.01454 0.00974 -0.00265 4.12674 R2 3.68877 -0.00045 -0.00076 -0.00127 0.00175 3.69052 R3 4.09542 0.00161 0.01251 0.00415 0.01882 4.11424 R4 7.57823 -0.00022 -0.00206 -0.00482 -0.00884 7.56939 R5 3.98742 -0.00047 -0.00082 0.00155 0.00020 3.98762 R6 7.51699 0.00148 0.02429 0.01931 0.04164 7.55864 D1 2.85362 0.00046 0.27582 0.01586 0.29168 -3.13789 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.107830 0.001800 NO RMS Displacement 0.050306 0.001200 NO Predicted change in Energy=-7.404834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.019675 -2.329971 -1.545034 2 15 0 0.085078 -0.378065 -2.522107 3 15 0 -0.050668 -4.279925 -1.626849 4 15 0 0.087818 -0.470899 -0.413994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.183778 0.000000 3 P 1.952937 4.005549 0.000000 4 P 2.177164 2.110158 3.999860 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.465873 -0.000722 -0.000721 2 15 0 1.446201 1.054199 0.000182 3 15 0 -2.418806 0.002467 0.000356 4 15 0 1.438478 -1.055945 0.000183 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3287045 1.5952047 1.3100520 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.0944137321 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.11D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000166 0.000005 -0.002877 Ang= -0.33 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 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 canonical form, NReq=5219533. 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) = -1365.33522129 A.U. after 19 cycles NFock= 19 Conv=0.23D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.000043925 -0.000854225 -0.000582445 2 15 0.000001023 -0.000101246 0.000504244 3 15 0.000009702 0.000099033 0.000018390 4 15 0.000033200 0.000856438 0.000059811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856438 RMS 0.000416712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887239 RMS 0.000405851 Search for a local minimum. Step number 16 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.23D-04 DEPred=-7.40D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 2.0827D+00 8.8618D-01 Trust test= 1.67D+00 RLast= 2.95D-01 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11755 R2 -0.02418 0.21748 R3 -0.00601 -0.05365 0.11076 R4 -0.02035 0.00055 0.03142 0.04522 R5 -0.00952 0.03775 -0.00082 -0.00482 0.17183 R6 0.02030 0.00765 0.01261 -0.00546 -0.02358 D1 -0.00049 0.00036 -0.00526 -0.00128 0.00268 R6 D1 R6 0.04618 D1 -0.00262 0.00228 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.03655 0.07344 0.12937 0.15861 Eigenvalues --- 0.23158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.94892243D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01544 0.41610 -1.41698 0.98544 Iteration 1 RMS(Cart)= 0.00766140 RMS(Int)= 0.00004110 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00003593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12674 -0.00024 -0.00280 -0.00002 -0.00278 4.12396 R2 3.69052 -0.00031 0.00181 -0.00208 -0.00021 3.69031 R3 4.11424 0.00089 0.00770 0.00112 0.00886 4.12310 R4 7.56939 0.00014 0.00041 -0.00182 -0.00144 7.56795 R5 3.98762 -0.00043 -0.00194 -0.00019 -0.00214 3.98549 R6 7.55864 0.00008 0.00898 -0.00094 0.00801 7.56665 D1 -3.13789 -0.00001 0.04410 -0.00093 0.04317 -3.09471 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.015761 0.001800 NO RMS Displacement 0.007662 0.001200 NO Predicted change in Energy=-3.294704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.028015 -2.331303 -1.546536 2 15 0 0.082925 -0.379231 -2.520628 3 15 0 -0.054843 -4.280695 -1.627365 4 15 0 0.085806 -0.467633 -0.413455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.182305 0.000000 3 P 1.952826 4.004787 0.000000 4 P 2.181851 2.109028 4.004098 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.466967 0.000172 -0.009107 2 15 0 1.443802 1.054349 0.002302 3 15 0 -2.419745 0.000158 0.004503 4 15 0 1.442911 -1.054679 0.002301 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3361181 1.5934108 1.3091019 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.0216016886 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.11D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000001 -0.000579 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=5219533. 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) = -1365.33522467 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.000158355 -0.000059037 -0.000024319 2 15 0.000038589 -0.000025979 -0.000009566 3 15 0.000078933 0.000044513 -0.000006063 4 15 0.000040833 0.000040504 0.000039947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158355 RMS 0.000060938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078661 RMS 0.000037465 Search for a local minimum. Step number 17 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -3.39D-06 DEPred=-3.29D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 2.0827D+00 1.3486D-01 Trust test= 1.03D+00 RLast= 4.50D-02 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11907 R2 -0.02511 0.20886 R3 -0.00953 -0.04348 0.11193 R4 -0.02067 0.00284 0.03038 0.04481 R5 -0.00753 0.03314 -0.00246 -0.00448 0.17317 R6 0.02315 0.01801 -0.00458 -0.00881 -0.01537 D1 -0.00140 0.00015 -0.00250 -0.00091 0.00121 R6 D1 R6 0.03557 D1 -0.00333 0.00275 ITU= 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00242 0.03192 0.06459 0.13937 0.15842 Eigenvalues --- 0.22203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.31028507D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89876 0.08661 -0.00010 -0.14760 0.16233 Iteration 1 RMS(Cart)= 0.00478861 RMS(Int)= 0.00044333 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00044323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12396 0.00000 0.00100 -0.00106 -0.00051 4.12345 R2 3.69031 -0.00003 0.00072 -0.00057 -0.00064 3.68967 R3 4.12310 0.00004 0.00003 0.00045 0.00003 4.12313 R4 7.56795 -0.00002 0.00070 -0.00239 -0.00127 7.56668 R5 3.98549 0.00001 -0.00038 0.00048 0.00021 3.98570 R6 7.56665 0.00001 -0.00124 0.00054 -0.00029 7.56635 D1 -3.09471 -0.00008 -0.02610 -0.00328 -0.02937 -3.12408 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.010776 0.001800 NO RMS Displacement 0.004789 0.001200 NO Predicted change in Energy=-1.181500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.022312 -2.331106 -1.546398 2 15 0 0.084353 -0.379641 -2.520676 3 15 0 -0.052013 -4.280491 -1.627537 4 15 0 0.087250 -0.467623 -0.413373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.182036 0.000000 3 P 1.952488 4.004113 0.000000 4 P 2.181865 2.109140 4.003942 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.466968 -0.000002 -0.003400 2 15 0 1.443322 1.054540 0.000859 3 15 0 -2.419449 0.000063 0.001682 4 15 0 1.443094 -1.054601 0.000859 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3356590 1.5937825 1.3093176 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.0416953370 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.11D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=5219533. 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) = -1365.33522624 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.000056512 0.000039585 -0.000011187 2 15 0.000015741 0.000028636 0.000008099 3 15 0.000024213 -0.000121325 -0.000005391 4 15 0.000016557 0.000053103 0.000008479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121325 RMS 0.000045203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042398 RMS 0.000030336 Search for a local minimum. Step number 18 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -1.57D-06 DEPred=-1.18D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 2.0827D+00 8.8238D-02 Trust test= 1.32D+00 RLast= 2.94D-02 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11762 R2 -0.02740 0.20233 R3 -0.01201 -0.03993 0.11392 R4 -0.02041 0.00753 0.02707 0.04614 R5 -0.00611 0.03003 -0.00271 -0.00424 0.17386 R6 0.02423 0.02469 -0.01798 -0.01047 -0.00871 D1 -0.00117 -0.00192 -0.00080 0.00049 0.00006 R6 D1 R6 0.03462 D1 0.00031 0.00172 ITU= 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00171 0.02985 0.05970 0.14530 0.16056 Eigenvalues --- 0.21947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.54425222D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02250 0.00674 -0.02039 -0.06071 0.05186 Iteration 1 RMS(Cart)= 0.00193840 RMS(Int)= 0.00022837 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00022836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12345 -0.00001 0.00057 -0.00036 -0.00002 4.12343 R2 3.68967 0.00004 0.00025 0.00031 0.00016 3.68982 R3 4.12313 0.00001 0.00041 0.00008 0.00026 4.12338 R4 7.56668 0.00004 0.00006 -0.00003 0.00023 7.56691 R5 3.98570 -0.00001 -0.00022 0.00009 -0.00008 3.98562 R6 7.56635 0.00004 -0.00012 0.00029 0.00038 7.56673 D1 -3.12408 -0.00003 -0.01131 -0.00059 -0.01190 -3.13599 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004368 0.001800 NO RMS Displacement 0.001939 0.001200 NO Predicted change in Energy=-2.498520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.020001 -2.331043 -1.546454 2 15 0 0.084938 -0.379635 -2.520629 3 15 0 -0.050874 -4.280641 -1.627534 4 15 0 0.087837 -0.467542 -0.413366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.182024 0.000000 3 P 1.952570 4.004237 0.000000 4 P 2.182000 2.109098 4.004144 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.466989 0.000052 -0.001088 2 15 0 1.443331 1.054520 0.000275 3 15 0 -2.419558 0.000006 0.000538 4 15 0 1.443216 -1.054578 0.000275 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3360015 1.5936408 1.3092299 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.0347752923 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.11D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5219533. 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) = -1365.33522650 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.000017708 0.000023603 0.000002735 2 15 0.000005552 0.000024708 -0.000007197 3 15 0.000006420 -0.000076819 -0.000005295 4 15 0.000005736 0.000028509 0.000009757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076819 RMS 0.000026587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030374 RMS 0.000017678 Search for a local minimum. Step number 19 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -2.58D-07 DEPred=-2.50D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.19D-02 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11809 R2 -0.02907 0.19747 R3 -0.01662 -0.04751 0.11077 R4 -0.02091 0.00796 0.02757 0.04763 R5 -0.00374 0.03274 -0.00195 -0.00558 0.17451 R6 0.02487 0.02363 -0.01963 -0.01092 -0.00768 D1 0.00070 0.00113 0.00045 -0.00021 -0.00005 R6 D1 R6 0.03643 D1 -0.00017 0.00168 ITU= 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00168 0.03065 0.05719 0.14913 0.16135 Eigenvalues --- 0.22139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.14360004D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.01002 -1.16146 0.12244 0.04027 -0.01126 Iteration 1 RMS(Cart)= 0.00092232 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12343 0.00000 0.00010 0.00009 0.00021 4.12363 R2 3.68982 0.00003 0.00028 -0.00002 0.00029 3.69011 R3 4.12338 0.00000 0.00021 0.00003 0.00025 4.12364 R4 7.56691 0.00002 0.00037 0.00008 0.00044 7.56735 R5 3.98562 0.00000 -0.00005 0.00004 -0.00001 3.98560 R6 7.56673 0.00003 0.00067 -0.00001 0.00064 7.56737 D1 -3.13599 -0.00001 -0.00554 -0.00002 -0.00556 -3.14155 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002041 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-4.153653D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.018921 -2.331039 -1.546403 2 15 0 0.085213 -0.379577 -2.520625 3 15 0 -0.050347 -4.280844 -1.627591 4 15 0 0.088115 -0.467401 -0.413365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.182133 0.000000 3 P 1.952723 4.004468 0.000000 4 P 2.182134 2.109091 4.004480 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.467021 -0.000008 -0.000009 2 15 0 1.443375 1.054549 0.000002 3 15 0 -2.419744 0.000000 0.000004 4 15 0 1.443390 -1.054541 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3360553 1.5933979 1.3090673 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.0198605029 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.11D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5219533. 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) = -1365.33522654 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 15 -0.000000221 -0.000002218 -0.000000578 2 15 0.000000007 -0.000000825 0.000000456 3 15 0.000000219 0.000004129 0.000000492 4 15 -0.000000005 -0.000001086 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004129 RMS 0.000001439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001878 RMS 0.000001043 Search for a local minimum. Step number 20 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -4.37D-08 DEPred=-4.15D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.63D-03 DXMaxT set to 1.24D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.11663 R2 -0.03716 0.17537 R3 -0.01825 -0.05245 0.11050 R4 -0.02279 0.00623 0.02624 0.04957 R5 -0.00365 0.03240 -0.00239 -0.00569 0.17511 R6 0.02158 0.01725 -0.02350 -0.00873 -0.00614 D1 0.00163 0.00283 0.00119 -0.00057 -0.00028 R6 D1 R6 0.04258 D1 -0.00097 0.00178 ITU= 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00176 0.03187 0.05168 0.15111 0.16081 Eigenvalues --- 0.21833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.34988477D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.93931 0.09066 -0.02938 -0.00075 0.00017 Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12363 0.00000 -0.00001 0.00001 -0.00001 4.12363 R2 3.69011 0.00000 -0.00001 0.00000 -0.00001 3.69010 R3 4.12364 0.00000 -0.00001 0.00000 -0.00001 4.12363 R4 7.56735 0.00000 -0.00002 0.00001 -0.00001 7.56734 R5 3.98560 0.00000 0.00000 0.00000 0.00000 3.98560 R6 7.56737 0.00000 -0.00003 0.00000 -0.00003 7.56734 D1 -3.14155 0.00000 -0.00004 0.00000 -0.00005 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-4.333417D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1821 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9527 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1821 -DE/DX = 0.0 ! ! R4 R(2,3) 4.0045 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1091 -DE/DX = 0.0 ! ! R6 R(3,4) 4.0045 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.018921 -2.331039 -1.546403 2 15 0 0.085213 -0.379577 -2.520625 3 15 0 -0.050347 -4.280844 -1.627591 4 15 0 0.088115 -0.467401 -0.413365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.182133 0.000000 3 P 1.952723 4.004468 0.000000 4 P 2.182134 2.109091 4.004480 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.467021 -0.000008 -0.000009 2 15 0 1.443375 1.054549 0.000002 3 15 0 -2.419744 0.000000 0.000004 4 15 0 1.443390 -1.054541 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3360553 1.5933979 1.3090673 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.13853 -77.13606 -77.13604 -77.08063 -6.60919 Alpha occ. eigenvalues -- -6.60812 -6.60803 -6.55175 -4.77072 -4.77042 Alpha occ. eigenvalues -- -4.77040 -4.77017 -4.76931 -4.76772 -4.76721 Alpha occ. eigenvalues -- -4.76716 -4.76705 -4.71519 -4.71410 -4.70704 Alpha occ. eigenvalues -- -0.77922 -0.65165 -0.53526 -0.48306 -0.34902 Alpha occ. eigenvalues -- -0.34786 -0.31798 -0.31391 -0.24958 -0.20048 Alpha virt. eigenvalues -- -0.14859 -0.08937 -0.08524 -0.02777 0.00670 Alpha virt. eigenvalues -- 0.07047 0.14948 0.20989 0.24245 0.26341 Alpha virt. eigenvalues -- 0.26908 0.28287 0.28857 0.31399 0.31585 Alpha virt. eigenvalues -- 0.35515 0.36563 0.37660 0.39879 0.41368 Alpha virt. eigenvalues -- 0.43274 0.43865 0.47694 0.52872 0.54223 Alpha virt. eigenvalues -- 0.56253 0.58581 0.62788 0.69040 0.69651 Alpha virt. eigenvalues -- 0.71799 0.73085 0.74763 0.76690 0.77256 Alpha virt. eigenvalues -- 0.82506 0.83355 0.92087 0.97261 1.08864 Alpha virt. eigenvalues -- 1.10885 1.28947 3.25019 3.37219 3.42382 Alpha virt. eigenvalues -- 3.49040 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.13853 -77.13606 -77.13604 -77.08063 -6.60919 1 1 P 1S 0.99624 0.00005 0.00457 0.00018 -0.27394 2 2S 0.01416 0.00000 0.00007 0.00005 1.02280 3 2PX 0.00005 0.00000 -0.00002 0.00001 0.00539 4 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02703 0.00000 0.00021 0.00059 0.07963 7 3PX -0.00005 0.00000 0.00029 -0.00032 0.00067 8 3PY 0.00000 -0.00021 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00543 -0.00001 -0.00128 -0.00141 -0.02409 11 4PX 0.00009 0.00000 -0.00031 0.00066 -0.00258 12 4PY 0.00000 0.00058 -0.00001 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00925 0.00000 0.00014 -0.00007 -0.01828 15 5YY 0.00936 0.00000 0.00008 -0.00004 -0.01958 16 5ZZ 0.00936 0.00000 0.00002 -0.00004 -0.01943 17 5XY 0.00000 -0.00010 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 46 47 48 49 50 46 3PY 0.67949 47 3PZ 0.00000 0.36852 48 4S 0.00000 0.00000 0.43259 49 4PX 0.00000 0.00000 0.00000 0.01727 50 4PY 0.27236 0.00000 0.00000 0.00000 0.26058 51 4PZ 0.00000 0.12436 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00000 -0.01674 0.00000 0.00000 53 5YY 0.00000 0.00000 -0.00266 0.00000 0.00000 54 5ZZ 0.00000 0.00000 0.00232 0.00000 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00002 0.00001 60 2PX 0.00000 0.00000 -0.00003 0.00002 0.00005 61 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00001 0.00000 0.00001 -0.00060 -0.00014 64 3PX -0.00015 0.00000 0.00201 -0.00205 -0.00304 65 3PY 0.00000 0.00000 0.00021 0.00051 0.00009 66 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 67 4S -0.00121 0.00000 -0.00158 -0.00092 -0.00473 68 4PX -0.00395 0.00000 0.00568 -0.00324 -0.01225 69 4PY 0.00036 0.00000 0.00004 0.00109 0.00245 70 4PZ 0.00000 -0.00101 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 -0.00007 -0.00012 72 5YY 0.00000 0.00000 0.00004 0.00006 0.00001 73 5ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00001 74 5XY 0.00000 0.00000 0.00005 -0.00005 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PZ 0.10197 52 5XX 0.00000 0.00744 53 5YY 0.00000 -0.00049 0.00266 54 5ZZ 0.00000 -0.00058 0.00078 0.00220 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00416 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ -0.00090 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00000 0.00000 -0.00006 68 4PX 0.00000 -0.00030 0.00005 0.00005 -0.00009 69 4PY 0.00000 0.00001 -0.00001 -0.00001 0.00001 70 4PZ -0.00438 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 73 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00003 0.00000 0.00000 0.00000 0.00000 76 5YZ -0.00001 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5XZ 0.00543 57 5YZ 0.00000 0.00000 58 4 P 1S 0.00000 0.00000 2.14674 59 2S 0.00000 0.00000 -0.15076 2.33753 60 2PX 0.00000 0.00000 0.00000 0.00000 2.04541 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00008 -0.10536 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.04424 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00278 -0.08785 0.00000 68 4PX 0.00000 0.00000 0.00000 0.00000 -0.00779 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 0.00007 -0.00536 0.00000 72 5YY 0.00000 0.00000 0.00007 -0.00529 0.00000 73 5ZZ 0.00000 0.00000 0.00007 -0.00538 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.04736 62 2PZ 0.00000 2.02257 63 3S 0.00000 0.00000 1.08669 64 3PX 0.00000 0.00000 0.00000 0.54794 65 3PY -0.04521 0.00000 0.00000 0.00000 0.55151 66 3PZ 0.00000 -0.02598 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.51804 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.16082 0.00000 69 4PY -0.00655 0.00000 0.00000 0.00000 0.12656 70 4PZ 0.00000 -0.00710 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.01284 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.01114 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.00981 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 0.37780 67 4S 0.00000 0.48352 68 4PX 0.00000 0.00000 0.14966 69 4PY 0.00000 0.00000 0.00000 0.09593 70 4PZ 0.13711 0.00000 0.00000 0.00000 0.12178 71 5XX 0.00000 -0.00201 0.00000 0.00000 0.00000 72 5YY 0.00000 -0.01399 0.00000 0.00000 0.00000 73 5ZZ 0.00000 0.00148 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.00841 72 5YY -0.00147 0.01123 73 5ZZ 0.00008 -0.00046 0.00255 74 5XY 0.00000 0.00000 0.00000 0.00558 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00143 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00554 Gross orbital populations: 1 1 1 P 1S 1.99858 2 2S 1.98966 3 2PX 1.98805 4 2PY 1.98919 5 2PZ 1.98935 6 3S 1.24655 7 3PX 0.82529 8 3PY 0.79594 9 3PZ 0.78960 10 4S 0.41431 11 4PX 0.05119 12 4PY 0.34074 13 4PZ 0.48619 14 5XX 0.05381 15 5YY -0.02146 16 5ZZ -0.03283 17 5XY 0.08958 18 5XZ 0.03425 19 5YZ 0.00000 20 2 P 1S 1.99862 21 2S 1.99102 22 2PX 1.98911 23 2PY 1.98919 24 2PZ 1.98763 25 3S 1.38144 26 3PX 0.79725 27 3PY 0.82634 28 3PZ 0.57033 29 4S 0.62576 30 4PX 0.22739 31 4PY 0.18740 32 4PZ 0.33279 33 5XX -0.00256 34 5YY 0.00827 35 5ZZ -0.01617 36 5XY 0.01911 37 5XZ 0.00417 38 5YZ 0.01305 39 3 P 1S 1.99864 40 2S 1.99088 41 2PX 1.98741 42 2PY 1.99111 43 2PZ 1.98773 44 3S 1.38071 45 3PX 0.61686 46 3PY 0.97044 47 3PZ 0.56942 48 4S 0.63631 49 4PX 0.10995 50 4PY 0.57337 51 4PZ 0.31229 52 5XX 0.01078 53 5YY -0.03168 54 5ZZ -0.01873 55 5XY 0.01099 56 5XZ 0.01524 57 5YZ 0.00000 58 4 P 1S 1.99862 59 2S 1.99102 60 2PX 1.98911 61 2PY 1.98919 62 2PZ 1.98763 63 3S 1.38144 64 3PX 0.79724 65 3PY 0.82634 66 3PZ 0.57033 67 4S 0.62576 68 4PX 0.22739 69 4PY 0.18740 70 4PZ 0.33279 71 5XX -0.00256 72 5YY 0.00827 73 5ZZ -0.01617 74 5XY 0.01911 75 5XZ 0.00417 76 5YZ 0.01305 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.493613 0.030199 0.473978 0.030200 2 P 0.030199 14.846360 -0.030157 0.083738 3 P 0.473978 -0.030157 14.698063 -0.030154 4 P 0.030200 0.083738 -0.030154 14.846355 Mulliken charges: 1 1 P -0.027990 2 P 0.069860 3 P -0.111731 4 P 0.069860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.027990 2 P 0.069860 3 P -0.111731 4 P 0.069860 Electronic spatial extent (au): = 785.5746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4276 Y= 0.0000 Z= 0.0000 Tot= 2.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5167 YY= -53.5212 ZZ= -50.5719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6467 YY= -0.6513 ZZ= 2.2980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9792 YYY= 0.0000 ZZZ= 0.0000 XYY= 4.0254 XXY= 0.0001 XXZ= 0.0001 XZZ= 2.0324 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.9176 YYYY= -254.8408 ZZZZ= -75.3413 XXXY= -0.0005 XXXZ= -0.0005 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -207.7594 XXZZ= -156.7363 YYZZ= -53.5527 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.860198605029D+02 E-N=-3.817814167464D+03 KE= 1.360697356079D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.138527 106.045088 2 O -77.136063 106.044542 3 O -77.136045 106.047282 4 O -77.080634 106.046971 5 O -6.609187 15.680219 6 O -6.608125 15.683448 7 O -6.608030 15.681118 8 O -6.551755 15.686367 9 O -4.770715 14.688980 10 O -4.770422 14.717685 11 O -4.770395 14.714111 12 O -4.770169 14.717819 13 O -4.769311 14.714890 14 O -4.767720 14.708071 15 O -4.767207 14.708042 16 O -4.767162 14.713197 17 O -4.767048 14.710999 18 O -4.715195 14.702518 19 O -4.714104 14.716924 20 O -4.707037 14.723429 21 O -0.779221 1.785603 22 O -0.651645 1.997219 23 O -0.535260 2.068773 24 O -0.483061 2.031482 25 O -0.349018 1.220817 26 O -0.347856 1.795995 27 O -0.317979 1.671912 28 O -0.313907 1.549188 29 O -0.249584 1.353367 30 O -0.200481 1.422621 31 V -0.148587 1.468792 32 V -0.089371 1.521324 33 V -0.085240 1.946866 34 V -0.027765 1.585668 35 V 0.006696 1.647394 36 V 0.070470 1.160431 37 V 0.149478 1.091109 38 V 0.209891 1.232135 39 V 0.242447 1.843068 40 V 0.263409 1.568222 41 V 0.269078 1.760912 42 V 0.282873 1.794376 43 V 0.288574 2.038939 44 V 0.313994 1.940806 45 V 0.315846 1.785771 46 V 0.355152 1.954256 47 V 0.365633 2.042473 48 V 0.376601 2.418716 49 V 0.398791 2.013753 50 V 0.413679 1.767672 51 V 0.432745 2.077069 52 V 0.438652 1.808481 53 V 0.476939 2.105590 54 V 0.528716 1.832437 55 V 0.542229 2.063801 56 V 0.562530 1.828204 57 V 0.585814 2.089717 58 V 0.627877 2.012707 59 V 0.690401 1.938603 60 V 0.696509 1.948353 61 V 0.717988 1.965051 62 V 0.730853 2.216508 63 V 0.747626 2.047802 64 V 0.766897 2.051891 65 V 0.772557 2.197757 66 V 0.825057 2.154924 67 V 0.833546 2.151655 68 V 0.920869 2.305488 69 V 0.972613 2.658793 70 V 1.088638 2.697620 71 V 1.108852 2.714417 72 V 1.289468 3.238927 73 V 3.250191 10.976467 74 V 3.372188 11.042890 75 V 3.423822 10.984407 76 V 3.490399 10.932091 Total kinetic energy from orbitals= 1.360697356079D+03 ******************************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: Optimized P4 Storage needed: 17752 in NPA, 23367 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.50486 2 P 1 S Cor( 2S) 1.99901 -7.11314 3 P 1 S Val( 3S) 1.38545 -0.54354 4 P 1 S Ryd( 4S) 0.01295 0.32847 5 P 1 S Ryd( 5S) 0.00000 3.34406 6 P 1 px Cor( 2p) 1.99959 -4.76472 7 P 1 px Val( 3p) 1.07884 -0.23522 8 P 1 px Ryd( 4p) 0.01179 0.41118 9 P 1 py Cor( 2p) 1.99993 -4.76583 10 P 1 py Val( 3p) 1.19093 -0.20775 11 P 1 py Ryd( 4p) 0.00311 0.35738 12 P 1 pz Cor( 2p) 1.99989 -4.76711 13 P 1 pz Val( 3p) 1.28978 -0.22342 14 P 1 pz Ryd( 4p) 0.00179 0.32787 15 P 1 dxy Ryd( 3d) 0.03179 0.75723 16 P 1 dxz Ryd( 3d) 0.01309 0.64274 17 P 1 dyz Ryd( 3d) 0.00000 0.65345 18 P 1 dx2y2 Ryd( 3d) 0.00927 0.76676 19 P 1 dz2 Ryd( 3d) 0.00245 0.73474 20 P 2 S Cor( 1S) 2.00000 -76.46897 21 P 2 S Cor( 2S) 1.99944 -7.08938 22 P 2 S Val( 3S) 1.79545 -0.66341 23 P 2 S Ryd( 4S) 0.00666 0.42423 24 P 2 S Ryd( 5S) 0.00002 3.35807 25 P 2 px Cor( 2p) 1.99988 -4.76516 26 P 2 px Val( 3p) 1.08075 -0.19294 27 P 2 px Ryd( 4p) 0.00316 0.30414 28 P 2 py Cor( 2p) 1.99986 -4.76511 29 P 2 py Val( 3p) 1.10475 -0.20726 30 P 2 py Ryd( 4p) 0.00273 0.29249 31 P 2 pz Cor( 2p) 1.99992 -4.76930 32 P 2 pz Val( 3p) 0.89638 -0.21228 33 P 2 pz Ryd( 4p) 0.00230 0.30260 34 P 2 dxy Ryd( 3d) 0.00666 0.73662 35 P 2 dxz Ryd( 3d) 0.00139 0.65583 36 P 2 dyz Ryd( 3d) 0.00619 0.65529 37 P 2 dx2y2 Ryd( 3d) 0.01090 0.79666 38 P 2 dz2 Ryd( 3d) 0.00444 0.73586 39 P 3 S Cor( 1S) 2.00000 -76.20267 40 P 3 S Cor( 2S) 1.99942 -7.21126 41 P 3 S Val( 3S) 1.77602 -0.61858 42 P 3 S Ryd( 4S) 0.00916 0.40518 43 P 3 S Ryd( 5S) 0.00000 3.43415 44 P 3 px Cor( 2p) 1.99964 -4.71184 45 P 3 px Val( 3p) 0.86822 -0.13636 46 P 3 px Ryd( 4p) 0.00305 0.32431 47 P 3 py Cor( 2p) 1.99998 -4.70590 48 P 3 py Val( 3p) 1.57810 -0.16588 49 P 3 py Ryd( 4p) 0.00375 0.35271 50 P 3 pz Cor( 2p) 1.99994 -4.71292 51 P 3 pz Val( 3p) 0.87685 -0.15618 52 P 3 pz Ryd( 4p) 0.00116 0.34344 53 P 3 dxy Ryd( 3d) 0.00388 0.78918 54 P 3 dxz Ryd( 3d) 0.00515 0.76037 55 P 3 dyz Ryd( 3d) 0.00000 0.70220 56 P 3 dx2y2 Ryd( 3d) 0.00315 0.97954 57 P 3 dz2 Ryd( 3d) 0.00111 0.78898 58 P 4 S Cor( 1S) 2.00000 -76.46897 59 P 4 S Cor( 2S) 1.99944 -7.08938 60 P 4 S Val( 3S) 1.79545 -0.66341 61 P 4 S Ryd( 4S) 0.00666 0.42423 62 P 4 S Ryd( 5S) 0.00002 3.35807 63 P 4 px Cor( 2p) 1.99988 -4.76516 64 P 4 px Val( 3p) 1.08075 -0.19294 65 P 4 px Ryd( 4p) 0.00316 0.30414 66 P 4 py Cor( 2p) 1.99986 -4.76511 67 P 4 py Val( 3p) 1.10475 -0.20726 68 P 4 py Ryd( 4p) 0.00273 0.29250 69 P 4 pz Cor( 2p) 1.99992 -4.76930 70 P 4 pz Val( 3p) 0.89638 -0.21228 71 P 4 pz Ryd( 4p) 0.00230 0.30260 72 P 4 dxy Ryd( 3d) 0.00666 0.73662 73 P 4 dxz Ryd( 3d) 0.00139 0.65583 74 P 4 dyz Ryd( 3d) 0.00619 0.65529 75 P 4 dx2y2 Ryd( 3d) 0.01090 0.79666 76 P 4 dz2 Ryd( 3d) 0.00444 0.73586 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.02965 9.99842 4.94500 0.08623 15.02965 P 2 0.07911 9.99911 4.87733 0.04445 14.92089 P 3 -0.12857 9.99898 5.09919 0.03040 15.12857 P 4 0.07911 9.99911 4.87733 0.04445 14.92089 ======================================================================= * Total * 0.00000 39.99561 19.79885 0.20554 60.00000 Natural Population -------------------------------------------------------- Core 39.99561 ( 99.9890% of 40) Valence 19.79885 ( 98.9942% of 20) Natural Minimal Basis 59.79446 ( 99.6574% of 60) Natural Rydberg Basis 0.20554 ( 0.3426% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.39)3p( 3.56)4S( 0.01)3d( 0.06)4p( 0.02) P 2 [core]3S( 1.80)3p( 3.08)4S( 0.01)3d( 0.03)4p( 0.01) P 3 [core]3S( 1.78)3p( 3.32)4S( 0.01)3d( 0.01)4p( 0.01) P 4 [core]3S( 1.80)3p( 3.08)4S( 0.01)3d( 0.03)4p( 0.01) 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 58.12854 1.87146 20 6 0 4 4 5 0.82 2(2) 1.90 58.31602 1.68398 20 5 0 5 2 4 0.82 3(3) 1.90 58.12854 1.87146 20 6 0 4 4 5 0.82 4(4) 1.90 58.31602 1.68398 20 5 0 5 2 4 0.82 5(1) 1.80 59.21956 0.78044 20 6 0 4 1 3 0.32 6(2) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 7(3) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 8(4) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 9(5) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 10(6) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 11(7) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 12(8) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 13(9) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 14(1) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 15(2) 1.70 59.21956 0.78044 20 6 0 4 1 3 0.32 16(3) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 17(4) 1.70 59.03209 0.96791 20 7 0 3 0 4 0.32 18(5) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 19(6) 1.70 59.03209 0.96791 20 7 0 3 0 4 0.32 20(7) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 21(8) 1.70 59.03209 0.96791 20 7 0 3 0 4 0.32 22(9) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 23(1) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 24(2) 1.60 59.21956 0.78044 20 6 0 4 1 3 0.32 25(3) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 26(4) 1.60 59.03209 0.96791 20 7 0 3 0 4 0.32 27(5) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 28(6) 1.60 59.03209 0.96791 20 7 0 3 0 4 0.32 29(7) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 30(8) 1.60 59.03209 0.96791 20 7 0 3 0 4 0.32 31(9) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 32(1) 1.50 59.21956 0.78044 20 6 0 4 0 3 0.32 33(2) 1.50 59.21956 0.78044 20 6 0 4 0 3 0.32 34(1) 1.80 59.21956 0.78044 20 6 0 4 1 3 0.32 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 39.99559 ( 99.989% of 40) Valence Lewis 19.22397 ( 96.120% of 20) ================== ============================ Total Lewis 59.21956 ( 98.699% of 60) ----------------------------------------------------- Valence non-Lewis 0.66123 ( 1.102% of 60) Rydberg non-Lewis 0.11921 ( 0.199% of 60) ================== ============================ Total non-Lewis 0.78044 ( 1.301% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98543) BD ( 1) P 1 - P 2 ( 54.40%) 0.7376* P 1 s( 22.65%)p 3.39( 76.75%)d 0.03( 0.60%) 0.0000 0.0002 0.4759 0.0069 -0.0001 0.0002 0.5222 0.0035 0.0000 0.7031 0.0191 0.0000 0.0000 0.0000 0.0724 0.0000 0.0000 0.0121 -0.0246 ( 45.60%) 0.6753* P 2 s( 8.92%)p10.11( 90.22%)d 0.10( 0.85%) 0.0000 0.0002 0.2967 -0.0344 0.0021 -0.0001 -0.9380 -0.0177 -0.0001 -0.1481 0.0131 0.0000 0.0000 0.0000 0.0606 0.0000 0.0000 0.0553 -0.0426 2. (1.98263) BD ( 1) P 1 - P 3 ( 64.70%) 0.8044* P 1 s( 54.22%)p 0.84( 45.51%)d 0.01( 0.27%) 0.0000 0.0000 0.7362 -0.0120 0.0001 0.0000 -0.6725 -0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0491 -0.0184 ( 35.30%) 0.5941* P 3 s( 13.96%)p 6.12( 85.49%)d 0.04( 0.55%) 0.0000 0.0000 0.3610 -0.0965 0.0004 0.0000 0.9230 0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0651 -0.0362 3. (1.99488) BD ( 2) P 1 - P 3 ( 61.28%) 0.7828* P 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9979 -0.0369 0.0000 -0.0525 0.0000 0.0000 0.0000 ( 38.72%) 0.6223* P 3 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 0.0240 0.0000 0.0801 0.0000 0.0000 0.0000 4. (1.98543) BD ( 1) P 1 - P 4 ( 54.40%) 0.7376* P 1 s( 22.66%)p 3.39( 76.75%)d 0.03( 0.60%) 0.0000 0.0002 0.4759 0.0069 -0.0001 0.0002 0.5222 0.0035 0.0000 -0.7031 -0.0191 0.0000 0.0000 0.0000 -0.0724 0.0000 0.0000 0.0121 -0.0246 ( 45.60%) 0.6753* P 4 s( 8.92%)p10.11( 90.22%)d 0.10( 0.85%) 0.0000 0.0002 0.2967 -0.0344 0.0021 -0.0001 -0.9380 -0.0177 0.0001 0.1481 -0.0131 0.0000 0.0000 0.0000 -0.0606 0.0000 0.0000 0.0553 -0.0426 5. (1.96331) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 10.47%)p 8.46( 88.57%)d 0.09( 0.96%) 0.0000 0.0000 -0.3207 0.0430 -0.0018 -0.0002 -0.2432 -0.0230 0.0001 0.9083 0.0315 0.0000 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0846 0.0491 ( 50.00%) 0.7071* P 4 s( 10.47%)p 8.46( 88.57%)d 0.09( 0.96%) 0.0000 0.0000 -0.3207 0.0430 -0.0018 -0.0002 -0.2431 -0.0230 -0.0001 -0.9083 -0.0315 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 0.0846 0.0491 6. (1.80723) BD ( 2) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9960 -0.0291 0.0000 -0.0226 -0.0820 0.0000 0.0000 ( 50.00%) 0.7071* P 4 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9960 -0.0291 0.0000 -0.0226 0.0820 0.0000 0.0000 7. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99901) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99960) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99993) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99988) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99944) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99988) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99986) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99992) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99941) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99963) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0009 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99998) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99944) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99988) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99986) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99992) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99261) LP ( 1) P 2 s( 80.85%)p 0.24( 19.11%)d 0.00( 0.04%) 0.0000 -0.0003 0.8991 0.0101 -0.0007 0.0002 0.2237 -0.0068 0.0001 0.3755 -0.0064 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 0.0061 0.0149 28. (1.93753) LP ( 1) P 3 s( 86.83%)p 0.15( 13.16%)d 0.00( 0.01%) 0.0000 -0.0008 0.9317 0.0150 0.0000 -0.0010 -0.3627 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0090 29. (1.58231) LP ( 2) P 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0259 0.0000 0.0000 0.0000 0.0446 0.0000 0.0000 0.0000 0.0000 30. (1.99261) LP ( 1) P 4 s( 80.85%)p 0.24( 19.11%)d 0.00( 0.04%) 0.0000 -0.0003 0.8991 0.0101 -0.0007 0.0002 0.2237 -0.0068 -0.0001 -0.3755 0.0064 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 0.0061 0.0149 31. (0.03935) RY*( 1) P 1 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 0.2816 0.0000 0.0000 0.0000 0.9537 0.0000 0.0000 0.0000 0.0000 32. (0.02209) RY*( 2) P 1 s( 53.25%)p 0.37( 19.63%)d 0.51( 27.12%) 0.0000 0.0000 0.0141 0.7296 0.0006 0.0000 -0.0027 -0.4431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5098 0.1061 33. (0.01306) RY*( 3) P 1 s( 0.00%)p 1.00( 3.39%)d28.50( 96.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0582 0.1747 0.0000 0.9829 0.0000 0.0000 0.0000 34. (0.00555) RY*( 4) P 1 s( 20.49%)p 3.70( 75.76%)d 0.18( 3.75%) 0.0000 0.0000 0.0337 0.4514 -0.0041 0.0000 -0.0459 0.8692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1368 -0.1370 35. (0.00048) RY*( 5) P 1 s( 0.00%)p 1.00( 92.00%)d 0.09( 8.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.9592 0.0000 0.0000 0.0000 -0.2829 0.0000 0.0000 0.0000 0.0000 36. (0.00027) RY*( 6) P 1 s( 2.13%)p 1.74( 3.69%)d44.26( 94.18%) 0.0000 0.0000 -0.0492 0.1260 -0.0547 0.0000 -0.0040 -0.1922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1462 -0.9594 37. (0.00010) RY*( 7) P 1 s( 25.08%)p 0.03( 0.86%)d 2.95( 74.06%) 0.0000 0.0000 -0.0343 0.4977 0.0434 0.0000 0.0159 -0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8345 0.2101 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 96.89%)d 0.03( 3.11%) 39. (0.00000) RY*( 9) P 1 s( 99.53%)p 0.00( 0.00%)d 0.00( 0.47%) 40. (0.00000) RY*(10) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.01021) RY*( 1) P 2 s( 43.41%)p 0.63( 27.14%)d 0.68( 29.45%) 0.0000 0.0000 0.0207 0.6583 0.0188 0.0000 -0.0492 0.4648 0.0000 -0.0459 0.2256 0.0000 0.0000 0.0000 -0.5348 0.0000 0.0000 0.0680 0.0616 42. (0.00257) RY*( 2) P 2 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.7727 0.0000 -0.5999 -0.2073 0.0000 0.0000 43. (0.00246) RY*( 3) P 2 s( 5.80%)p10.11( 58.57%)d 6.15( 35.63%) 0.0000 0.0000 -0.0063 0.2405 0.0085 0.0000 -0.0354 0.4871 0.0000 0.0448 -0.5875 0.0000 0.0000 0.0000 0.4301 0.0000 0.0000 -0.4038 0.0910 44. (0.00043) RY*( 4) P 2 s( 21.27%)p 0.93( 19.72%)d 2.77( 59.01%) 0.0000 0.0000 0.0006 0.4590 0.0445 0.0000 0.0579 -0.2604 0.0000 -0.0559 -0.3506 0.0000 0.0000 0.0000 0.2634 0.0000 0.0000 0.7044 -0.1569 45. (0.00023) RY*( 5) P 2 s( 0.47%)p79.69( 37.12%)d99.99( 62.41%) 0.0000 0.0000 -0.0109 0.0379 0.0557 0.0000 -0.0434 -0.3237 0.0000 0.0437 -0.5125 0.0000 0.0000 0.0000 -0.5436 0.0000 0.0000 -0.3012 -0.4877 46. (0.00006) RY*( 6) P 2 s( 28.51%)p 1.41( 40.27%)d 1.10( 31.23%) 47. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 37.66%)d 1.66( 62.34%) 48. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 3.35%)d28.82( 96.65%) 49. (0.00001) RY*( 9) P 2 s( 0.80%)p23.94( 19.17%)d99.90( 80.03%) 50. (0.00000) RY*(10) P 2 s( 99.51%)p 0.00( 0.10%)d 0.00( 0.39%) 51. (0.00340) RY*( 1) P 3 s( 0.00%)p 1.00( 78.83%)d 0.27( 21.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.8878 0.0000 0.0000 0.0000 0.4601 0.0000 0.0000 0.0000 0.0000 52. (0.00137) RY*( 2) P 3 s( 0.00%)p 1.00( 87.88%)d 0.14( 12.12%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0505 -0.9361 0.0000 -0.3482 0.0000 0.0000 0.0000 53. (0.00128) RY*( 3) P 3 s( 64.25%)p 0.54( 34.48%)d 0.02( 1.27%) 0.0000 0.0000 0.0357 0.8006 0.0160 0.0000 0.1125 -0.5763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 -0.1081 0.0320 54. (0.00025) RY*( 4) P 3 s( 33.47%)p 1.60( 53.64%)d 0.38( 12.88%) 0.0000 0.0000 -0.0155 0.5779 0.0234 0.0000 -0.0056 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3186 -0.1654 55. (0.00004) RY*( 5) P 3 s( 1.50%)p 8.70( 13.09%)d56.78( 85.41%) 56. (0.00001) RY*( 6) P 3 s( 0.00%)p 1.00( 21.37%)d 3.68( 78.63%) 57. (0.00000) RY*( 7) P 3 s( 0.00%)p 1.00( 12.76%)d 6.83( 87.24%) 58. (0.00000) RY*( 8) P 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00000) RY*( 9) P 3 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 60. (0.00000) RY*(10) P 3 s( 0.01%)p 1.00( 0.14%)d99.99( 99.85%) 61. (0.01021) RY*( 1) P 4 s( 43.41%)p 0.63( 27.14%)d 0.68( 29.45%) 0.0000 0.0000 0.0207 0.6583 0.0188 0.0000 -0.0492 0.4648 0.0000 0.0459 -0.2256 0.0000 0.0000 0.0000 0.5348 0.0000 0.0000 0.0680 0.0616 62. (0.00257) RY*( 2) P 4 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.7727 0.0000 -0.5999 0.2073 0.0000 0.0000 63. (0.00246) RY*( 3) P 4 s( 5.80%)p10.11( 58.57%)d 6.15( 35.63%) 0.0000 0.0000 -0.0063 0.2405 0.0085 0.0000 -0.0354 0.4871 0.0000 -0.0448 0.5876 0.0000 0.0000 0.0000 -0.4301 0.0000 0.0000 -0.4037 0.0910 64. (0.00043) RY*( 4) P 4 s( 21.27%)p 0.93( 19.72%)d 2.77( 59.01%) 0.0000 0.0000 0.0006 0.4590 0.0445 0.0000 0.0579 -0.2604 0.0000 0.0559 0.3506 0.0000 0.0000 0.0000 -0.2634 0.0000 0.0000 0.7044 -0.1569 65. (0.00023) RY*( 5) P 4 s( 0.47%)p79.70( 37.12%)d99.99( 62.41%) 0.0000 0.0000 -0.0109 0.0379 0.0557 0.0000 -0.0434 -0.3237 0.0000 -0.0437 0.5125 0.0000 0.0000 0.0000 0.5436 0.0000 0.0000 -0.3013 -0.4877 66. (0.00006) RY*( 6) P 4 s( 28.51%)p 1.41( 40.27%)d 1.10( 31.23%) 67. (0.00000) RY*( 7) P 4 s( 0.00%)p 1.00( 37.66%)d 1.66( 62.34%) 68. (0.00000) RY*( 8) P 4 s( 0.00%)p 1.00( 3.35%)d28.82( 96.65%) 69. (0.00001) RY*( 9) P 4 s( 0.80%)p23.93( 19.17%)d99.89( 80.03%) 70. (0.00000) RY*(10) P 4 s( 99.51%)p 0.00( 0.10%)d 0.00( 0.39%) 71. (0.22365) BD*( 1) P 1 - P 2 ( 45.60%) 0.6753* P 1 s( 22.65%)p 3.39( 76.75%)d 0.03( 0.60%) 0.0000 -0.0002 -0.4759 -0.0069 0.0001 -0.0002 -0.5222 -0.0035 0.0000 -0.7031 -0.0191 0.0000 0.0000 0.0000 -0.0724 0.0000 0.0000 -0.0121 0.0246 ( 54.40%) -0.7376* P 2 s( 8.92%)p10.11( 90.22%)d 0.10( 0.85%) 0.0000 -0.0002 -0.2967 0.0344 -0.0021 0.0001 0.9380 0.0177 0.0001 0.1481 -0.0131 0.0000 0.0000 0.0000 -0.0606 0.0000 0.0000 -0.0553 0.0426 72. (0.03365) BD*( 1) P 1 - P 3 ( 35.30%) 0.5941* P 1 s( 54.22%)p 0.84( 45.51%)d 0.01( 0.27%) 0.0000 0.0000 -0.7362 0.0120 -0.0001 0.0000 0.6725 0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0491 0.0184 ( 64.70%) -0.8044* P 3 s( 13.96%)p 6.12( 85.49%)d 0.04( 0.55%) 0.0000 0.0000 -0.3610 0.0965 -0.0004 0.0000 -0.9230 -0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0651 0.0362 73. (0.17849) BD*( 2) P 1 - P 3 ( 38.72%) 0.6223* P 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.9979 0.0369 0.0000 0.0525 0.0000 0.0000 0.0000 ( 61.28%) -0.7828* P 3 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9965 -0.0240 0.0000 -0.0801 0.0000 0.0000 0.0000 74. (0.22365) BD*( 1) P 1 - P 4 ( 45.60%) 0.6753* P 1 s( 22.66%)p 3.39( 76.75%)d 0.03( 0.60%) 0.0000 -0.0002 -0.4759 -0.0069 0.0001 -0.0002 -0.5222 -0.0035 0.0000 0.7031 0.0191 0.0000 0.0000 0.0000 0.0724 0.0000 0.0000 -0.0121 0.0246 ( 54.40%) -0.7376* P 4 s( 8.92%)p10.11( 90.22%)d 0.10( 0.85%) 0.0000 -0.0002 -0.2967 0.0344 -0.0021 0.0001 0.9380 0.0177 -0.0001 -0.1481 0.0131 0.0000 0.0000 0.0000 0.0606 0.0000 0.0000 -0.0553 0.0426 75. (0.00166) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 10.47%)p 8.46( 88.57%)d 0.09( 0.96%) 0.0000 0.0000 -0.3207 0.0430 -0.0018 -0.0002 -0.2432 -0.0230 0.0001 0.9083 0.0315 0.0000 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0846 0.0491 ( 50.00%) -0.7071* P 4 s( 10.47%)p 8.46( 88.57%)d 0.09( 0.96%) 0.0000 0.0000 -0.3207 0.0430 -0.0018 -0.0002 -0.2431 -0.0230 -0.0001 -0.9083 -0.0315 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 0.0846 0.0491 76. (0.00013) BD*( 2) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9960 -0.0291 0.0000 -0.0226 -0.0820 0.0000 0.0000 ( 50.00%) -0.7071* P 4 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9960 -0.0291 0.0000 -0.0226 0.0820 0.0000 0.0000 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) P 1 - P 2 90.0 28.9 90.0 53.9 25.0 90.0 188.0 20.9 3. BD ( 2) P 1 - P 3 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) P 1 - P 4 90.0 331.1 90.0 306.1 25.0 90.0 172.0 20.9 5. BD ( 1) P 2 - P 4 90.0 270.0 90.0 285.8 15.8 90.0 74.2 15.8 6. BD ( 2) P 2 - P 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 29. LP ( 2) P 3 -- -- 90.0 90.0 -- -- -- -- 71. BD*( 1) P 1 - P 2 90.0 28.9 90.0 53.9 25.0 90.0 188.0 20.9 73. BD*( 2) P 1 - P 3 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 74. BD*( 1) P 1 - P 4 90.0 331.1 90.0 306.1 25.0 90.0 172.0 20.9 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) P 1 - P 2 / 51. RY*( 1) P 3 0.68 0.94 0.023 1. BD ( 1) P 1 - P 2 / 53. RY*( 3) P 3 0.53 0.89 0.020 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 1.43 0.90 0.032 1. BD ( 1) P 1 - P 2 / 71. BD*( 1) P 1 - P 2 0.82 0.56 0.020 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.83 0.72 0.022 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 0.73 0.72 0.022 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 1 - P 4 0.73 0.72 0.022 3. BD ( 2) P 1 - P 3 / 42. RY*( 2) P 2 1.02 0.70 0.024 3. BD ( 2) P 1 - P 3 / 62. RY*( 2) P 4 1.02 0.70 0.024 3. BD ( 2) P 1 - P 3 / 73. BD*( 2) P 1 - P 3 1.02 0.21 0.014 4. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 1.43 0.90 0.032 4. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.68 0.94 0.023 4. BD ( 1) P 1 - P 4 / 53. RY*( 3) P 3 0.53 0.89 0.020 4. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.83 0.72 0.022 4. BD ( 1) P 1 - P 4 / 74. BD*( 1) P 1 - P 4 0.82 0.56 0.020 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 4.50 0.92 0.058 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 1.16 0.54 0.024 5. BD ( 1) P 2 - P 4 / 72. BD*( 1) P 1 - P 3 7.76 0.70 0.066 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 1 - P 4 1.16 0.54 0.024 6. BD ( 2) P 2 - P 4 / 33. RY*( 3) P 1 3.93 0.92 0.056 6. BD ( 2) P 2 - P 4 / 73. BD*( 2) P 1 - P 3 24.60 0.21 0.064 8. CR ( 2) P 1 / 53. RY*( 3) P 3 1.47 7.47 0.094 8. CR ( 2) P 1 / 71. BD*( 1) P 1 - P 2 0.63 7.14 0.064 8. CR ( 2) P 1 / 74. BD*( 1) P 1 - P 4 0.63 7.14 0.064 9. CR ( 3) P 1 / 72. BD*( 1) P 1 - P 3 0.64 4.96 0.051 13. CR ( 2) P 2 / 34. RY*( 4) P 1 0.59 7.45 0.059 13. CR ( 2) P 2 / 72. BD*( 1) P 1 - P 3 1.58 7.28 0.096 18. CR ( 2) P 3 / 34. RY*( 4) P 1 3.03 7.57 0.135 18. CR ( 2) P 3 / 71. BD*( 1) P 1 - P 2 2.88 7.24 0.137 18. CR ( 2) P 3 / 74. BD*( 1) P 1 - P 4 2.88 7.24 0.137 23. CR ( 2) P 4 / 34. RY*( 4) P 1 0.59 7.45 0.059 23. CR ( 2) P 4 / 72. BD*( 1) P 1 - P 3 1.58 7.28 0.096 27. LP ( 1) P 2 / 32. RY*( 2) P 1 0.64 1.03 0.023 27. LP ( 1) P 2 / 34. RY*( 4) P 1 0.62 0.97 0.022 27. LP ( 1) P 2 / 72. BD*( 1) P 1 - P 3 3.02 0.81 0.044 28. LP ( 1) P 3 / 32. RY*( 2) P 1 1.18 1.02 0.031 28. LP ( 1) P 3 / 34. RY*( 4) P 1 3.32 0.96 0.051 28. LP ( 1) P 3 / 71. BD*( 1) P 1 - P 2 9.00 0.63 0.070 28. LP ( 1) P 3 / 72. BD*( 1) P 1 - P 3 0.73 0.80 0.022 28. LP ( 1) P 3 / 74. BD*( 1) P 1 - P 4 9.00 0.63 0.070 29. LP ( 2) P 3 / 31. RY*( 1) P 1 5.41 0.85 0.067 29. LP ( 2) P 3 / 35. RY*( 5) P 1 1.41 0.58 0.029 29. LP ( 2) P 3 / 51. RY*( 1) P 3 1.86 0.58 0.033 29. LP ( 2) P 3 / 56. RY*( 6) P 3 0.89 0.90 0.028 29. LP ( 2) P 3 / 71. BD*( 1) P 1 - P 2 19.04 0.20 0.057 29. LP ( 2) P 3 / 74. BD*( 1) P 1 - P 4 19.04 0.20 0.057 30. LP ( 1) P 4 / 32. RY*( 2) P 1 0.64 1.03 0.023 30. LP ( 1) P 4 / 34. RY*( 4) P 1 0.62 0.97 0.022 30. LP ( 1) P 4 / 72. BD*( 1) P 1 - P 3 3.02 0.81 0.044 71. BD*( 1) P 1 - P 2 / 31. RY*( 1) P 1 3.16 0.65 0.112 71. BD*( 1) P 1 - P 2 / 32. RY*( 2) P 1 1.00 0.38 0.050 71. BD*( 1) P 1 - P 2 / 41. RY*( 1) P 2 4.14 0.34 0.098 71. BD*( 1) P 1 - P 2 / 43. RY*( 3) P 2 0.74 0.41 0.046 71. BD*( 1) P 1 - P 2 / 44. RY*( 4) P 2 1.99 0.60 0.092 71. BD*( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 8.01 0.16 0.090 71. BD*( 1) P 1 - P 2 / 75. BD*( 1) P 2 - P 4 0.92 0.05 0.017 73. BD*( 2) P 1 - P 3 / 33. RY*( 3) P 1 1.12 0.71 0.081 73. BD*( 2) P 1 - P 3 / 52. RY*( 2) P 3 1.65 0.45 0.081 73. BD*( 2) P 1 - P 3 / 57. RY*( 7) P 3 0.57 0.81 0.064 74. BD*( 1) P 1 - P 4 / 31. RY*( 1) P 1 3.16 0.65 0.112 74. BD*( 1) P 1 - P 4 / 32. RY*( 2) P 1 1.00 0.38 0.050 74. BD*( 1) P 1 - P 4 / 61. RY*( 1) P 4 4.14 0.34 0.098 74. BD*( 1) P 1 - P 4 / 63. RY*( 3) P 4 0.74 0.41 0.046 74. BD*( 1) P 1 - P 4 / 64. RY*( 4) P 4 1.99 0.60 0.092 74. BD*( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 8.01 0.16 0.090 74. BD*( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 0.92 0.05 0.017 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98543 -0.52984 61(v),71(g),72(g),51(v) 53(v) 2. BD ( 1) P 1 - P 3 1.98263 -0.68637 71(g),74(g) 3. BD ( 2) P 1 - P 3 1.99488 -0.28877 73(g),42(v),62(v) 4. BD ( 1) P 1 - P 4 1.98543 -0.52984 41(v),74(g),72(g),51(v) 53(v) 5. BD ( 1) P 2 - P 4 1.96331 -0.51129 72(v),32(v),71(g),74(g) 6. BD ( 2) P 2 - P 4 1.80723 -0.28898 73(v),33(v) 7. CR ( 1) P 1 2.00000 -76.50487 8. CR ( 2) P 1 1.99901 -7.11287 53(v),71(g),74(g) 9. CR ( 3) P 1 1.99960 -4.76468 72(g) 10. CR ( 4) P 1 1.99993 -4.76582 11. CR ( 5) P 1 1.99988 -4.76709 12. CR ( 1) P 2 2.00000 -76.46900 13. CR ( 2) P 2 1.99944 -7.08991 72(v),34(v) 14. CR ( 3) P 2 1.99988 -4.76514 15. CR ( 4) P 2 1.99986 -4.76509 16. CR ( 5) P 2 1.99992 -4.76928 17. CR ( 1) P 3 2.00000 -76.20271 18. CR ( 2) P 3 1.99941 -7.21289 74(v),71(v),34(v) 19. CR ( 3) P 3 1.99963 -4.71177 20. CR ( 4) P 3 1.99998 -4.70590 21. CR ( 5) P 3 1.99994 -4.71292 22. CR ( 1) P 4 2.00000 -76.46901 23. CR ( 2) P 4 1.99944 -7.08991 72(v),34(v) 24. CR ( 3) P 4 1.99988 -4.76514 25. CR ( 4) P 4 1.99986 -4.76509 26. CR ( 5) P 4 1.99992 -4.76928 27. LP ( 1) P 2 1.99261 -0.61336 72(v),32(v),34(v) 28. LP ( 1) P 3 1.93753 -0.60263 74(v),71(v),34(v),32(v) 72(g) 29. LP ( 2) P 3 1.58231 -0.16547 74(v),71(v),31(v),51(g) 35(v),56(g) 30. LP ( 1) P 4 1.99261 -0.61336 72(v),32(v),34(v) 31. RY*( 1) P 1 0.03935 0.68557 32. RY*( 2) P 1 0.02209 0.41332 33. RY*( 3) P 1 0.01306 0.62842 34. RY*( 4) P 1 0.00555 0.35737 35. RY*( 5) P 1 0.00048 0.41556 36. RY*( 6) P 1 0.00027 0.79803 37. RY*( 7) P 1 0.00010 0.67403 38. RY*( 8) P 1 0.00002 0.34082 39. RY*( 9) P 1 0.00000 3.33271 40. RY*( 10) P 1 0.00000 0.65345 41. RY*( 1) P 2 0.01021 0.37063 42. RY*( 2) P 2 0.00257 0.40997 43. RY*( 3) P 2 0.00246 0.43725 44. RY*( 4) P 2 0.00043 0.62745 45. RY*( 5) P 2 0.00023 0.56467 46. RY*( 6) P 2 0.00006 0.51199 47. RY*( 7) P 2 0.00000 0.54799 48. RY*( 8) P 2 0.00000 0.65419 49. RY*( 9) P 2 0.00001 0.76289 50. RY*( 10) P 2 0.00000 3.34485 51. RY*( 1) P 3 0.00340 0.41105 52. RY*( 2) P 3 0.00137 0.36573 53. RY*( 3) P 3 0.00128 0.36166 54. RY*( 4) P 3 0.00025 0.46681 55. RY*( 5) P 3 0.00004 0.93612 56. RY*( 6) P 3 0.00001 0.73042 57. RY*( 7) P 3 0.00000 0.73093 58. RY*( 8) P 3 0.00000 0.70220 59. RY*( 9) P 3 0.00000 3.43322 60. RY*( 10) P 3 0.00000 0.70255 61. RY*( 1) P 4 0.01021 0.37063 62. RY*( 2) P 4 0.00257 0.40997 63. RY*( 3) P 4 0.00246 0.43724 64. RY*( 4) P 4 0.00043 0.62744 65. RY*( 5) P 4 0.00023 0.56468 66. RY*( 6) P 4 0.00006 0.51199 67. RY*( 7) P 4 0.00000 0.54800 68. RY*( 8) P 4 0.00000 0.65419 69. RY*( 9) P 4 0.00001 0.76289 70. RY*( 10) P 4 0.00000 3.34485 71. BD*( 1) P 1 - P 2 0.22365 0.03082 74(g),72(g),41(g),31(g) 44(g),75(g),32(g),43(g) 72. BD*( 1) P 1 - P 3 0.03365 0.19253 73. BD*( 2) P 1 - P 3 0.17849 -0.08231 52(g),33(g),57(g) 74. BD*( 1) P 1 - P 4 0.22365 0.03082 71(g),72(g),61(g),31(g) 64(g),75(g),32(g),63(g) 75. BD*( 1) P 2 - P 4 0.00166 0.07792 76. BD*( 2) P 2 - P 4 0.00013 -0.13248 ------------------------------- Total Lewis 59.21956 ( 98.6993%) Valence non-Lewis 0.66123 ( 1.1020%) Rydberg non-Lewis 0.11921 ( 0.1987%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|6-31G(d,p)|P4|NS618|15- Mar-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty integral=grid=ultrafine||Optimized P4||0,1|P,0.0189209052,-2.331039 0871,-1.5464031081|P,0.0852131929,-0.3795774206,-2.5206250067|P,-0.050 3472989,-4.2808439725,-1.6275905744|P,0.08811532,-0.4674010398,-0.4133 653508||Version=EM64W-G09RevD.01|State=1-A|HF=-1365.3352265|RMSD=4.588 e-009|RMSF=1.439e-006|Dipole=0.0338722,0.9536801,0.0397032|Quadrupole= 1.7048322,-1.2193634,-0.4854688,-0.1037,-0.0073356,-0.0304664|PG=C01 [ X(P4)]||@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 5 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:03:26 2019. 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: "H:\Molecular modelling 2\ns618_p4_optf.chk" ------------ Optimized P4 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.0189209052,-2.3310390871,-1.5464031081 P,0,0.0852131929,-0.3795774206,-2.5206250067 P,0,-0.0503472989,-4.2808439725,-1.6275905744 P,0,0.08811532,-0.4674010398,-0.4133653508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1821 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.9527 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1821 calculate D2E/DX2 analytically ! ! R4 R(2,3) 4.0045 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.1091 calculate D2E/DX2 analytically ! ! R6 R(3,4) 4.0045 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.9974 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 15 0 0.018921 -2.331039 -1.546403 2 15 0 0.085213 -0.379577 -2.520625 3 15 0 -0.050347 -4.280844 -1.627591 4 15 0 0.088115 -0.467401 -0.413365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.182133 0.000000 3 P 1.952723 4.004468 0.000000 4 P 2.182134 2.109091 4.004480 0.000000 Stoichiometry P4 Framework group C1[X(P4)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.467021 -0.000008 -0.000009 2 15 0 1.443375 1.054549 0.000002 3 15 0 -2.419744 0.000000 0.000004 4 15 0 1.443390 -1.054541 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3360553 1.5933979 1.3090673 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 286.0198605029 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 6.11D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\Molecular modelling 2\ns618_p4_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5219533. 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) = -1365.33522654 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 76 NOA= 30 NOB= 30 NVA= 46 NVB= 46 **** Warning!!: The smallest alpha delta epsilon is 0.51894788D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5181089. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 9.20D-15 6.67D-09 XBig12= 5.18D+02 1.51D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 9.20D-15 6.67D-09 XBig12= 1.93D+02 5.35D+00. 12 vectors produced by pass 2 Test12= 9.20D-15 6.67D-09 XBig12= 4.83D+00 6.09D-01. 12 vectors produced by pass 3 Test12= 9.20D-15 6.67D-09 XBig12= 6.51D-02 8.68D-02. 12 vectors produced by pass 4 Test12= 9.20D-15 6.67D-09 XBig12= 5.33D-04 8.14D-03. 12 vectors produced by pass 5 Test12= 9.20D-15 6.67D-09 XBig12= 1.94D-06 4.31D-04. 10 vectors produced by pass 6 Test12= 9.20D-15 6.67D-09 XBig12= 5.39D-09 1.87D-05. 5 vectors produced by pass 7 Test12= 9.20D-15 6.67D-09 XBig12= 2.20D-11 1.12D-06. 2 vectors produced by pass 8 Test12= 9.20D-15 6.67D-09 XBig12= 5.48D-14 5.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 89 with 12 vectors. Isotropic polarizability for W= 0.000000 95.33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.13853 -77.13606 -77.13604 -77.08063 -6.60919 Alpha occ. eigenvalues -- -6.60812 -6.60803 -6.55175 -4.77072 -4.77042 Alpha occ. eigenvalues -- -4.77040 -4.77017 -4.76931 -4.76772 -4.76721 Alpha occ. eigenvalues -- -4.76716 -4.76705 -4.71519 -4.71410 -4.70704 Alpha occ. eigenvalues -- -0.77922 -0.65165 -0.53526 -0.48306 -0.34902 Alpha occ. eigenvalues -- -0.34786 -0.31798 -0.31391 -0.24958 -0.20048 Alpha virt. eigenvalues -- -0.14859 -0.08937 -0.08524 -0.02777 0.00670 Alpha virt. eigenvalues -- 0.07047 0.14948 0.20989 0.24245 0.26341 Alpha virt. eigenvalues -- 0.26908 0.28287 0.28857 0.31399 0.31585 Alpha virt. eigenvalues -- 0.35515 0.36563 0.37660 0.39879 0.41368 Alpha virt. eigenvalues -- 0.43274 0.43865 0.47694 0.52872 0.54223 Alpha virt. eigenvalues -- 0.56253 0.58581 0.62788 0.69040 0.69651 Alpha virt. eigenvalues -- 0.71799 0.73085 0.74763 0.76690 0.77256 Alpha virt. eigenvalues -- 0.82506 0.83355 0.92087 0.97261 1.08864 Alpha virt. eigenvalues -- 1.10885 1.28947 3.25019 3.37219 3.42382 Alpha virt. eigenvalues -- 3.49040 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.13853 -77.13606 -77.13604 -77.08063 -6.60919 1 1 P 1S 0.99624 0.00005 0.00457 0.00018 -0.27394 2 2S 0.01416 0.00000 0.00007 0.00005 1.02280 3 2PX 0.00005 0.00000 -0.00002 0.00001 0.00539 4 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02703 0.00000 0.00021 0.00059 0.07963 7 3PX -0.00005 0.00000 0.00029 -0.00032 0.00067 8 3PY 0.00000 -0.00021 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00543 -0.00001 -0.00128 -0.00141 -0.02409 11 4PX 0.00009 0.00000 -0.00031 0.00066 -0.00258 12 4PY 0.00000 0.00058 -0.00001 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00925 0.00000 0.00014 -0.00007 -0.01828 15 5YY 0.00936 0.00000 0.00008 -0.00004 -0.01958 16 5ZZ 0.00936 0.00000 0.00002 -0.00004 -0.01943 17 5XY 0.00000 -0.00010 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 39 3 P 1S -0.00016 0.00000 -0.00003 0.99626 -0.00068 40 2S 0.00004 0.00000 -0.00001 0.01415 0.00227 41 2PX 0.00000 0.00000 -0.00001 0.00008 0.00019 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00057 0.00000 0.00001 -0.02675 -0.00148 45 3PX 0.00028 0.00000 0.00007 -0.00018 -0.00150 46 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S -0.00106 0.00000 0.00015 0.00478 0.00387 49 4PX -0.00049 0.00000 0.00008 0.00073 0.00206 50 4PY 0.00000 -0.00009 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX -0.00007 0.00000 0.00003 0.00930 -0.00059 53 5YY -0.00004 0.00000 -0.00001 0.00931 0.00003 54 5ZZ -0.00005 0.00000 0.00000 0.00932 0.00005 55 5XY 0.00000 -0.00003 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 P 1S -0.00322 0.71175 0.69708 0.00002 -0.00645 59 2S 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4 2PY 1.98919 5 2PZ 1.98935 6 3S 1.24655 7 3PX 0.82529 8 3PY 0.79594 9 3PZ 0.78960 10 4S 0.41431 11 4PX 0.05119 12 4PY 0.34074 13 4PZ 0.48619 14 5XX 0.05381 15 5YY -0.02146 16 5ZZ -0.03283 17 5XY 0.08958 18 5XZ 0.03425 19 5YZ 0.00000 20 2 P 1S 1.99862 21 2S 1.99102 22 2PX 1.98911 23 2PY 1.98919 24 2PZ 1.98763 25 3S 1.38144 26 3PX 0.79725 27 3PY 0.82634 28 3PZ 0.57033 29 4S 0.62576 30 4PX 0.22739 31 4PY 0.18740 32 4PZ 0.33279 33 5XX -0.00256 34 5YY 0.00827 35 5ZZ -0.01617 36 5XY 0.01911 37 5XZ 0.00417 38 5YZ 0.01305 39 3 P 1S 1.99864 40 2S 1.99088 41 2PX 1.98741 42 2PY 1.99111 43 2PZ 1.98773 44 3S 1.38071 45 3PX 0.61686 46 3PY 0.97044 47 3PZ 0.56942 48 4S 0.63631 49 4PX 0.10995 50 4PY 0.57337 51 4PZ 0.31229 52 5XX 0.01078 53 5YY -0.03168 54 5ZZ -0.01873 55 5XY 0.01099 56 5XZ 0.01524 57 5YZ 0.00000 58 4 P 1S 1.99862 59 2S 1.99102 60 2PX 1.98911 61 2PY 1.98919 62 2PZ 1.98763 63 3S 1.38144 64 3PX 0.79724 65 3PY 0.82634 66 3PZ 0.57033 67 4S 0.62576 68 4PX 0.22739 69 4PY 0.18740 70 4PZ 0.33279 71 5XX -0.00256 72 5YY 0.00827 73 5ZZ -0.01617 74 5XY 0.01911 75 5XZ 0.00417 76 5YZ 0.01305 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.493613 0.030198 0.473978 0.030200 2 P 0.030198 14.846360 -0.030157 0.083738 3 P 0.473978 -0.030157 14.698063 -0.030154 4 P 0.030200 0.083738 -0.030154 14.846356 Mulliken charges: 1 1 P -0.027990 2 P 0.069860 3 P -0.111731 4 P 0.069860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.027990 2 P 0.069860 3 P -0.111731 4 P 0.069860 APT charges: 1 1 P 0.425153 2 P -0.106903 3 P -0.211347 4 P -0.106904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.425153 2 P -0.106903 3 P -0.211347 4 P -0.106904 Electronic spatial extent (au): = 785.5746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4276 Y= 0.0000 Z= 0.0000 Tot= 2.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5166 YY= -53.5212 ZZ= -50.5719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6467 YY= -0.6513 ZZ= 2.2980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9792 YYY= 0.0000 ZZZ= 0.0000 XYY= 4.0254 XXY= 0.0001 XXZ= 0.0001 XZZ= 2.0324 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.9176 YYYY= -254.8408 ZZZZ= -75.3413 XXXY= -0.0005 XXXZ= -0.0005 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -207.7594 XXZZ= -156.7363 YYZZ= -53.5527 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.860198605029D+02 E-N=-3.817814167181D+03 KE= 1.360697355969D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.138527 106.045088 2 O -77.136063 106.044542 3 O -77.136045 106.047282 4 O -77.080634 106.046971 5 O -6.609187 15.680219 6 O -6.608125 15.683448 7 O -6.608030 15.681118 8 O -6.551755 15.686367 9 O -4.770715 14.688980 10 O -4.770422 14.717685 11 O -4.770395 14.714111 12 O -4.770169 14.717819 13 O -4.769311 14.714890 14 O -4.767720 14.708071 15 O -4.767207 14.708042 16 O -4.767162 14.713197 17 O -4.767048 14.710999 18 O -4.715195 14.702518 19 O -4.714104 14.716924 20 O -4.707037 14.723429 21 O -0.779221 1.785603 22 O -0.651645 1.997219 23 O -0.535260 2.068773 24 O -0.483061 2.031482 25 O -0.349018 1.220817 26 O -0.347856 1.795995 27 O -0.317979 1.671913 28 O -0.313907 1.549188 29 O -0.249584 1.353367 30 O -0.200481 1.422621 31 V -0.148587 1.468792 32 V -0.089371 1.521324 33 V -0.085240 1.946866 34 V -0.027765 1.585668 35 V 0.006696 1.647394 36 V 0.070470 1.160431 37 V 0.149478 1.091109 38 V 0.209891 1.232135 39 V 0.242447 1.843068 40 V 0.263409 1.568222 41 V 0.269078 1.760912 42 V 0.282873 1.794376 43 V 0.288574 2.038939 44 V 0.313994 1.940806 45 V 0.315846 1.785771 46 V 0.355152 1.954256 47 V 0.365633 2.042473 48 V 0.376601 2.418716 49 V 0.398791 2.013753 50 V 0.413679 1.767672 51 V 0.432745 2.077069 52 V 0.438652 1.808481 53 V 0.476939 2.105590 54 V 0.528716 1.832437 55 V 0.542229 2.063801 56 V 0.562530 1.828204 57 V 0.585814 2.089717 58 V 0.627877 2.012707 59 V 0.690401 1.938603 60 V 0.696509 1.948354 61 V 0.717988 1.965051 62 V 0.730853 2.216508 63 V 0.747626 2.047802 64 V 0.766897 2.051891 65 V 0.772557 2.197757 66 V 0.825057 2.154924 67 V 0.833546 2.151655 68 V 0.920869 2.305488 69 V 0.972613 2.658793 70 V 1.088638 2.697620 71 V 1.108852 2.714417 72 V 1.289468 3.238927 73 V 3.250191 10.976467 74 V 3.372188 11.042890 75 V 3.423822 10.984407 76 V 3.490399 10.932091 Total kinetic energy from orbitals= 1.360697355969D+03 Exact polarizability: 158.023 0.000 85.664 0.000 0.000 42.314 Approx polarizability: 408.851 -0.002 226.489 -0.001 0.000 71.155 ******************************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: Optimized P4 Storage needed: 17752 in NPA, 23367 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.50486 2 P 1 S Cor( 2S) 1.99901 -7.11314 3 P 1 S Val( 3S) 1.38545 -0.54354 4 P 1 S Ryd( 4S) 0.01295 0.32847 5 P 1 S Ryd( 5S) 0.00000 3.34406 6 P 1 px Cor( 2p) 1.99959 -4.76472 7 P 1 px Val( 3p) 1.07884 -0.23522 8 P 1 px Ryd( 4p) 0.01179 0.41118 9 P 1 py Cor( 2p) 1.99993 -4.76583 10 P 1 py Val( 3p) 1.19093 -0.20775 11 P 1 py Ryd( 4p) 0.00311 0.35738 12 P 1 pz Cor( 2p) 1.99989 -4.76711 13 P 1 pz Val( 3p) 1.28978 -0.22342 14 P 1 pz Ryd( 4p) 0.00179 0.32787 15 P 1 dxy Ryd( 3d) 0.03179 0.75723 16 P 1 dxz Ryd( 3d) 0.01309 0.64274 17 P 1 dyz Ryd( 3d) 0.00000 0.65345 18 P 1 dx2y2 Ryd( 3d) 0.00927 0.76676 19 P 1 dz2 Ryd( 3d) 0.00245 0.73474 20 P 2 S Cor( 1S) 2.00000 -76.46897 21 P 2 S Cor( 2S) 1.99944 -7.08938 22 P 2 S Val( 3S) 1.79545 -0.66341 23 P 2 S Ryd( 4S) 0.00666 0.42423 24 P 2 S Ryd( 5S) 0.00002 3.35807 25 P 2 px Cor( 2p) 1.99988 -4.76516 26 P 2 px Val( 3p) 1.08075 -0.19294 27 P 2 px Ryd( 4p) 0.00316 0.30414 28 P 2 py Cor( 2p) 1.99986 -4.76511 29 P 2 py Val( 3p) 1.10475 -0.20726 30 P 2 py Ryd( 4p) 0.00273 0.29249 31 P 2 pz Cor( 2p) 1.99992 -4.76930 32 P 2 pz Val( 3p) 0.89638 -0.21228 33 P 2 pz Ryd( 4p) 0.00230 0.30260 34 P 2 dxy Ryd( 3d) 0.00666 0.73662 35 P 2 dxz Ryd( 3d) 0.00139 0.65583 36 P 2 dyz Ryd( 3d) 0.00619 0.65529 37 P 2 dx2y2 Ryd( 3d) 0.01090 0.79666 38 P 2 dz2 Ryd( 3d) 0.00444 0.73586 39 P 3 S Cor( 1S) 2.00000 -76.20267 40 P 3 S Cor( 2S) 1.99942 -7.21126 41 P 3 S Val( 3S) 1.77602 -0.61858 42 P 3 S Ryd( 4S) 0.00916 0.40518 43 P 3 S Ryd( 5S) 0.00000 3.43415 44 P 3 px Cor( 2p) 1.99964 -4.71184 45 P 3 px Val( 3p) 0.86822 -0.13636 46 P 3 px Ryd( 4p) 0.00305 0.32431 47 P 3 py Cor( 2p) 1.99998 -4.70590 48 P 3 py Val( 3p) 1.57810 -0.16588 49 P 3 py Ryd( 4p) 0.00375 0.35271 50 P 3 pz Cor( 2p) 1.99994 -4.71292 51 P 3 pz Val( 3p) 0.87685 -0.15618 52 P 3 pz Ryd( 4p) 0.00116 0.34344 53 P 3 dxy Ryd( 3d) 0.00388 0.78918 54 P 3 dxz Ryd( 3d) 0.00515 0.76037 55 P 3 dyz Ryd( 3d) 0.00000 0.70220 56 P 3 dx2y2 Ryd( 3d) 0.00315 0.97954 57 P 3 dz2 Ryd( 3d) 0.00111 0.78898 58 P 4 S Cor( 1S) 2.00000 -76.46897 59 P 4 S Cor( 2S) 1.99944 -7.08938 60 P 4 S Val( 3S) 1.79545 -0.66341 61 P 4 S Ryd( 4S) 0.00666 0.42423 62 P 4 S Ryd( 5S) 0.00002 3.35807 63 P 4 px Cor( 2p) 1.99988 -4.76516 64 P 4 px Val( 3p) 1.08075 -0.19294 65 P 4 px Ryd( 4p) 0.00316 0.30414 66 P 4 py Cor( 2p) 1.99986 -4.76511 67 P 4 py Val( 3p) 1.10475 -0.20726 68 P 4 py Ryd( 4p) 0.00273 0.29250 69 P 4 pz Cor( 2p) 1.99992 -4.76930 70 P 4 pz Val( 3p) 0.89638 -0.21228 71 P 4 pz Ryd( 4p) 0.00230 0.30260 72 P 4 dxy Ryd( 3d) 0.00666 0.73662 73 P 4 dxz Ryd( 3d) 0.00139 0.65583 74 P 4 dyz Ryd( 3d) 0.00619 0.65529 75 P 4 dx2y2 Ryd( 3d) 0.01090 0.79666 76 P 4 dz2 Ryd( 3d) 0.00444 0.73586 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.02965 9.99842 4.94500 0.08623 15.02965 P 2 0.07911 9.99911 4.87733 0.04445 14.92089 P 3 -0.12857 9.99898 5.09919 0.03040 15.12857 P 4 0.07911 9.99911 4.87733 0.04445 14.92089 ======================================================================= * Total * 0.00000 39.99561 19.79885 0.20554 60.00000 Natural Population -------------------------------------------------------- Core 39.99561 ( 99.9890% of 40) Valence 19.79885 ( 98.9942% of 20) Natural Minimal Basis 59.79446 ( 99.6574% of 60) Natural Rydberg Basis 0.20554 ( 0.3426% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.39)3p( 3.56)4S( 0.01)3d( 0.06)4p( 0.02) P 2 [core]3S( 1.80)3p( 3.08)4S( 0.01)3d( 0.03)4p( 0.01) P 3 [core]3S( 1.78)3p( 3.32)4S( 0.01)3d( 0.01)4p( 0.01) P 4 [core]3S( 1.80)3p( 3.08)4S( 0.01)3d( 0.03)4p( 0.01) 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 58.12854 1.87146 20 6 0 4 4 5 0.82 2(2) 1.90 58.31602 1.68398 20 5 0 5 2 4 0.82 3(3) 1.90 58.12854 1.87146 20 6 0 4 4 5 0.82 4(4) 1.90 58.31602 1.68398 20 5 0 5 2 4 0.82 5(1) 1.80 59.21956 0.78044 20 6 0 4 1 3 0.32 6(2) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 7(3) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 8(4) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 9(5) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 10(6) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 11(7) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 12(8) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 13(9) 1.80 59.03209 0.96791 20 7 0 3 2 4 0.32 14(1) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 15(2) 1.70 59.21956 0.78044 20 6 0 4 1 3 0.32 16(3) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 17(4) 1.70 59.03209 0.96791 20 7 0 3 0 4 0.32 18(5) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 19(6) 1.70 59.03209 0.96791 20 7 0 3 0 4 0.32 20(7) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 21(8) 1.70 59.03209 0.96791 20 7 0 3 0 4 0.32 22(9) 1.70 58.60934 1.39066 20 6 0 4 1 3 0.89 23(1) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 24(2) 1.60 59.21956 0.78044 20 6 0 4 1 3 0.32 25(3) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 26(4) 1.60 59.03209 0.96791 20 7 0 3 0 4 0.32 27(5) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 28(6) 1.60 59.03209 0.96791 20 7 0 3 0 4 0.32 29(7) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 30(8) 1.60 59.03209 0.96791 20 7 0 3 0 4 0.32 31(9) 1.60 58.60934 1.39066 20 6 0 4 1 3 0.89 32(1) 1.50 59.21956 0.78044 20 6 0 4 0 3 0.32 33(2) 1.50 59.21956 0.78044 20 6 0 4 0 3 0.32 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 39.99559 ( 99.989% of 40) Valence Lewis 19.22397 ( 96.120% of 20) ================== ============================ Total Lewis 59.21956 ( 98.699% of 60) ----------------------------------------------------- Valence non-Lewis 0.66123 ( 1.102% of 60) Rydberg non-Lewis 0.11921 ( 0.199% of 60) ================== ============================ Total non-Lewis 0.78044 ( 1.301% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98543) BD ( 1) P 1 - P 2 ( 54.40%) 0.7376* P 1 s( 22.65%)p 3.39( 76.75%)d 0.03( 0.60%) 0.0000 0.0002 0.4759 0.0069 -0.0001 0.0002 0.5222 0.0035 0.0000 0.7031 0.0191 0.0000 0.0000 0.0000 0.0724 0.0000 0.0000 0.0121 -0.0246 ( 45.60%) 0.6753* P 2 s( 8.92%)p10.11( 90.22%)d 0.10( 0.85%) 0.0000 0.0002 0.2967 -0.0344 0.0021 -0.0001 -0.9380 -0.0177 -0.0001 -0.1481 0.0131 0.0000 0.0000 0.0000 0.0606 0.0000 0.0000 0.0553 -0.0426 2. (1.98263) BD ( 1) P 1 - P 3 ( 64.70%) 0.8044* P 1 s( 54.22%)p 0.84( 45.51%)d 0.01( 0.27%) 0.0000 0.0000 0.7362 -0.0120 0.0001 0.0000 -0.6725 -0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0491 -0.0184 ( 35.30%) 0.5941* P 3 s( 13.96%)p 6.12( 85.49%)d 0.04( 0.55%) 0.0000 0.0000 0.3610 -0.0965 0.0004 0.0000 0.9230 0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0651 -0.0362 3. (1.99488) BD ( 2) P 1 - P 3 ( 61.28%) 0.7828* P 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9979 -0.0369 0.0000 -0.0525 0.0000 0.0000 0.0000 ( 38.72%) 0.6223* P 3 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 0.0240 0.0000 0.0801 0.0000 0.0000 0.0000 4. (1.98543) BD ( 1) P 1 - P 4 ( 54.40%) 0.7376* P 1 s( 22.66%)p 3.39( 76.75%)d 0.03( 0.60%) 0.0000 0.0002 0.4759 0.0069 -0.0001 0.0002 0.5222 0.0035 0.0000 -0.7031 -0.0191 0.0000 0.0000 0.0000 -0.0724 0.0000 0.0000 0.0121 -0.0246 ( 45.60%) 0.6753* P 4 s( 8.92%)p10.11( 90.22%)d 0.10( 0.85%) 0.0000 0.0002 0.2967 -0.0344 0.0021 -0.0001 -0.9380 -0.0177 0.0001 0.1481 -0.0131 0.0000 0.0000 0.0000 -0.0606 0.0000 0.0000 0.0553 -0.0426 5. (1.96331) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 10.47%)p 8.46( 88.57%)d 0.09( 0.96%) 0.0000 0.0000 -0.3207 0.0430 -0.0018 -0.0002 -0.2432 -0.0230 0.0001 0.9083 0.0315 0.0000 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0846 0.0491 ( 50.00%) 0.7071* P 4 s( 10.47%)p 8.46( 88.57%)d 0.09( 0.96%) 0.0000 0.0000 -0.3207 0.0430 -0.0018 -0.0002 -0.2431 -0.0230 -0.0001 -0.9083 -0.0315 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 0.0846 0.0491 6. (1.80723) BD ( 2) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9960 -0.0291 0.0000 -0.0226 -0.0820 0.0000 0.0000 ( 50.00%) 0.7071* P 4 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9960 -0.0291 0.0000 -0.0226 0.0820 0.0000 0.0000 7. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99901) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99960) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99993) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99988) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) P 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99944) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99988) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99986) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99992) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 1) P 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99941) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99963) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0009 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99998) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 5) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99944) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99988) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99986) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99992) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99261) LP ( 1) P 2 s( 80.85%)p 0.24( 19.11%)d 0.00( 0.04%) 0.0000 -0.0003 0.8991 0.0101 -0.0007 0.0002 0.2237 -0.0068 0.0001 0.3755 -0.0064 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 0.0061 0.0149 28. (1.93753) LP ( 1) P 3 s( 86.83%)p 0.15( 13.16%)d 0.00( 0.01%) 0.0000 -0.0008 0.9317 0.0150 0.0000 -0.0010 -0.3627 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0090 29. (1.58231) LP ( 2) P 3 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0259 0.0000 0.0000 0.0000 0.0446 0.0000 0.0000 0.0000 0.0000 30. (1.99261) LP ( 1) P 4 s( 80.85%)p 0.24( 19.11%)d 0.00( 0.04%) 0.0000 -0.0003 0.8991 0.0101 -0.0007 0.0002 0.2237 -0.0068 -0.0001 -0.3755 0.0064 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 0.0061 0.0149 31. (0.03935) RY*( 1) P 1 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 0.2816 0.0000 0.0000 0.0000 0.9537 0.0000 0.0000 0.0000 0.0000 32. (0.02209) RY*( 2) P 1 s( 53.25%)p 0.37( 19.63%)d 0.51( 27.12%) 0.0000 0.0000 0.0141 0.7296 0.0006 0.0000 -0.0027 -0.4431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5098 0.1061 33. (0.01306) RY*( 3) P 1 s( 0.00%)p 1.00( 3.39%)d28.50( 96.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0582 0.1747 0.0000 0.9829 0.0000 0.0000 0.0000 34. (0.00555) RY*( 4) P 1 s( 20.49%)p 3.70( 75.76%)d 0.18( 3.75%) 0.0000 0.0000 0.0337 0.4514 -0.0041 0.0000 -0.0459 0.8692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1368 -0.1370 35. (0.00048) RY*( 5) P 1 s( 0.00%)p 1.00( 92.00%)d 0.09( 8.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 0.9592 0.0000 0.0000 0.0000 -0.2829 0.0000 0.0000 0.0000 0.0000 36. (0.00027) RY*( 6) P 1 s( 2.13%)p 1.74( 3.69%)d44.26( 94.18%) 0.0000 0.0000 -0.0492 0.1260 -0.0547 0.0000 -0.0040 -0.1922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1462 -0.9594 37. (0.00010) RY*( 7) P 1 s( 25.08%)p 0.03( 0.86%)d 2.95( 74.06%) 0.0000 0.0000 -0.0343 0.4977 0.0434 0.0000 0.0159 -0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8345 0.2101 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 96.89%)d 0.03( 3.11%) 39. (0.00000) RY*( 9) P 1 s( 99.53%)p 0.00( 0.00%)d 0.00( 0.47%) 40. (0.00000) RY*(10) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.01021) RY*( 1) P 2 s( 43.41%)p 0.63( 27.14%)d 0.68( 29.45%) 0.0000 0.0000 0.0207 0.6583 0.0188 0.0000 -0.0492 0.4648 0.0000 -0.0459 0.2256 0.0000 0.0000 0.0000 -0.5348 0.0000 0.0000 0.0680 0.0616 42. (0.00257) RY*( 2) P 2 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.7727 0.0000 -0.5999 -0.2073 0.0000 0.0000 43. (0.00246) RY*( 3) P 2 s( 5.80%)p10.11( 58.57%)d 6.15( 35.63%) 0.0000 0.0000 -0.0063 0.2405 0.0085 0.0000 -0.0354 0.4871 0.0000 0.0448 -0.5875 0.0000 0.0000 0.0000 0.4301 0.0000 0.0000 -0.4038 0.0910 44. (0.00043) RY*( 4) P 2 s( 21.27%)p 0.93( 19.72%)d 2.77( 59.01%) 0.0000 0.0000 0.0006 0.4590 0.0445 0.0000 0.0579 -0.2604 0.0000 -0.0559 -0.3506 0.0000 0.0000 0.0000 0.2634 0.0000 0.0000 0.7044 -0.1569 45. (0.00023) RY*( 5) P 2 s( 0.47%)p79.69( 37.12%)d99.99( 62.41%) 0.0000 0.0000 -0.0109 0.0379 0.0557 0.0000 -0.0434 -0.3237 0.0000 0.0437 -0.5125 0.0000 0.0000 0.0000 -0.5436 0.0000 0.0000 -0.3012 -0.4877 46. (0.00006) RY*( 6) P 2 s( 28.51%)p 1.41( 40.27%)d 1.10( 31.23%) 47. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 37.66%)d 1.66( 62.34%) 48. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 3.35%)d28.82( 96.65%) 49. (0.00001) RY*( 9) P 2 s( 0.80%)p23.94( 19.17%)d99.90( 80.03%) 50. (0.00000) RY*(10) P 2 s( 99.51%)p 0.00( 0.10%)d 0.00( 0.39%) 51. (0.00340) RY*( 1) P 3 s( 0.00%)p 1.00( 78.83%)d 0.27( 21.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.8878 0.0000 0.0000 0.0000 0.4601 0.0000 0.0000 0.0000 0.0000 52. (0.00137) RY*( 2) P 3 s( 0.00%)p 1.00( 87.88%)d 0.14( 12.12%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0505 -0.9361 0.0000 -0.3482 0.0000 0.0000 0.0000 53. (0.00128) RY*( 3) P 3 s( 64.25%)p 0.54( 34.48%)d 0.02( 1.27%) 0.0000 0.0000 0.0357 0.8006 0.0160 0.0000 0.1125 -0.5763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 -0.1081 0.0320 54. (0.00025) RY*( 4) P 3 s( 33.47%)p 1.60( 53.64%)d 0.38( 12.88%) 0.0000 0.0000 -0.0155 0.5779 0.0234 0.0000 -0.0056 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3186 -0.1654 55. (0.00004) RY*( 5) P 3 s( 1.50%)p 8.70( 13.09%)d56.78( 85.41%) 56. (0.00001) RY*( 6) P 3 s( 0.00%)p 1.00( 21.37%)d 3.68( 78.63%) 57. (0.00000) RY*( 7) P 3 s( 0.00%)p 1.00( 12.76%)d 6.83( 87.24%) 58. (0.00000) RY*( 8) P 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00000) RY*( 9) P 3 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 60. (0.00000) RY*(10) P 3 s( 0.01%)p 1.00( 0.14%)d99.99( 99.85%) 61. (0.01021) RY*( 1) P 4 s( 43.41%)p 0.63( 27.14%)d 0.68( 29.45%) 0.0000 0.0000 0.0207 0.6583 0.0188 0.0000 -0.0492 0.4648 0.0000 0.0459 -0.2256 0.0000 0.0000 0.0000 0.5348 0.0000 0.0000 0.0680 0.0616 62. (0.00257) RY*( 2) P 4 s( 0.00%)p 1.00( 59.71%)d 0.67( 40.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.7727 0.0000 -0.5999 0.2073 0.0000 0.0000 63. (0.00246) RY*( 3) P 4 s( 5.80%)p10.11( 58.57%)d 6.15( 35.63%) 0.0000 0.0000 -0.0063 0.2405 0.0085 0.0000 -0.0354 0.4871 0.0000 -0.0448 0.5876 0.0000 0.0000 0.0000 -0.4301 0.0000 0.0000 -0.4037 0.0910 64. (0.00043) RY*( 4) P 4 s( 21.27%)p 0.93( 19.72%)d 2.77( 59.01%) 0.0000 0.0000 0.0006 0.4590 0.0445 0.0000 0.0579 -0.2604 0.0000 0.0559 0.3506 0.0000 0.0000 0.0000 -0.2634 0.0000 0.0000 0.7044 -0.1569 65. (0.00023) RY*( 5) P 4 s( 0.47%)p79.70( 37.12%)d99.99( 62.41%) 0.0000 0.0000 -0.0109 0.0379 0.0557 0.0000 -0.0434 -0.3237 0.0000 -0.0437 0.5125 0.0000 0.0000 0.0000 0.5436 0.0000 0.0000 -0.3013 -0.4877 66. (0.00006) RY*( 6) P 4 s( 28.51%)p 1.41( 40.27%)d 1.10( 31.23%) 67. (0.00000) RY*( 7) P 4 s( 0.00%)p 1.00( 37.66%)d 1.66( 62.34%) 68. (0.00000) RY*( 8) P 4 s( 0.00%)p 1.00( 3.35%)d28.82( 96.65%) 69. (0.00001) RY*( 9) P 4 s( 0.80%)p23.93( 19.17%)d99.89( 80.03%) 70. (0.00000) RY*(10) P 4 s( 99.51%)p 0.00( 0.10%)d 0.00( 0.39%) 71. (0.22365) BD*( 1) P 1 - P 2 ( 45.60%) 0.6753* P 1 s( 22.65%)p 3.39( 76.75%)d 0.03( 0.60%) 0.0000 -0.0002 -0.4759 -0.0069 0.0001 -0.0002 -0.5222 -0.0035 0.0000 -0.7031 -0.0191 0.0000 0.0000 0.0000 -0.0724 0.0000 0.0000 -0.0121 0.0246 ( 54.40%) -0.7376* P 2 s( 8.92%)p10.11( 90.22%)d 0.10( 0.85%) 0.0000 -0.0002 -0.2967 0.0344 -0.0021 0.0001 0.9380 0.0177 0.0001 0.1481 -0.0131 0.0000 0.0000 0.0000 -0.0606 0.0000 0.0000 -0.0553 0.0426 72. (0.03365) BD*( 1) P 1 - P 3 ( 35.30%) 0.5941* P 1 s( 54.22%)p 0.84( 45.51%)d 0.01( 0.27%) 0.0000 0.0000 -0.7362 0.0120 -0.0001 0.0000 0.6725 0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0491 0.0184 ( 64.70%) -0.8044* P 3 s( 13.96%)p 6.12( 85.49%)d 0.04( 0.55%) 0.0000 0.0000 -0.3610 0.0965 -0.0004 0.0000 -0.9230 -0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0651 0.0362 73. (0.17849) BD*( 2) P 1 - P 3 ( 38.72%) 0.6223* P 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.9979 0.0369 0.0000 0.0525 0.0000 0.0000 0.0000 ( 61.28%) -0.7828* P 3 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9965 -0.0240 0.0000 -0.0801 0.0000 0.0000 0.0000 74. (0.22365) BD*( 1) P 1 - P 4 ( 45.60%) 0.6753* P 1 s( 22.66%)p 3.39( 76.75%)d 0.03( 0.60%) 0.0000 -0.0002 -0.4759 -0.0069 0.0001 -0.0002 -0.5222 -0.0035 0.0000 0.7031 0.0191 0.0000 0.0000 0.0000 0.0724 0.0000 0.0000 -0.0121 0.0246 ( 54.40%) -0.7376* P 4 s( 8.92%)p10.11( 90.22%)d 0.10( 0.85%) 0.0000 -0.0002 -0.2967 0.0344 -0.0021 0.0001 0.9380 0.0177 -0.0001 -0.1481 0.0131 0.0000 0.0000 0.0000 0.0606 0.0000 0.0000 -0.0553 0.0426 75. (0.00166) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 10.47%)p 8.46( 88.57%)d 0.09( 0.96%) 0.0000 0.0000 -0.3207 0.0430 -0.0018 -0.0002 -0.2432 -0.0230 0.0001 0.9083 0.0315 0.0000 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0846 0.0491 ( 50.00%) -0.7071* P 4 s( 10.47%)p 8.46( 88.57%)d 0.09( 0.96%) 0.0000 0.0000 -0.3207 0.0430 -0.0018 -0.0002 -0.2431 -0.0230 -0.0001 -0.9083 -0.0315 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 0.0846 0.0491 76. (0.00013) BD*( 2) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9960 -0.0291 0.0000 -0.0226 -0.0820 0.0000 0.0000 ( 50.00%) -0.7071* P 4 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.9960 -0.0291 0.0000 -0.0226 0.0820 0.0000 0.0000 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) P 1 - P 2 90.0 28.9 90.0 53.9 25.0 90.0 188.0 20.9 3. BD ( 2) P 1 - P 3 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) P 1 - P 4 90.0 331.1 90.0 306.1 25.0 90.0 172.0 20.9 5. BD ( 1) P 2 - P 4 90.0 270.0 90.0 285.8 15.8 90.0 74.2 15.8 6. BD ( 2) P 2 - P 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 29. LP ( 2) P 3 -- -- 90.0 90.0 -- -- -- -- 71. BD*( 1) P 1 - P 2 90.0 28.9 90.0 53.9 25.0 90.0 188.0 20.9 73. BD*( 2) P 1 - P 3 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0 74. BD*( 1) P 1 - P 4 90.0 331.1 90.0 306.1 25.0 90.0 172.0 20.9 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) P 1 - P 2 / 51. RY*( 1) P 3 0.68 0.94 0.023 1. BD ( 1) P 1 - P 2 / 53. RY*( 3) P 3 0.53 0.89 0.020 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 1.43 0.90 0.032 1. BD ( 1) P 1 - P 2 / 71. BD*( 1) P 1 - P 2 0.82 0.56 0.020 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.83 0.72 0.022 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 0.73 0.72 0.022 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 1 - P 4 0.73 0.72 0.022 3. BD ( 2) P 1 - P 3 / 42. RY*( 2) P 2 1.02 0.70 0.024 3. BD ( 2) P 1 - P 3 / 62. RY*( 2) P 4 1.02 0.70 0.024 3. BD ( 2) P 1 - P 3 / 73. BD*( 2) P 1 - P 3 1.02 0.21 0.014 4. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 1.43 0.90 0.032 4. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.68 0.94 0.023 4. BD ( 1) P 1 - P 4 / 53. RY*( 3) P 3 0.53 0.89 0.020 4. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.83 0.72 0.022 4. BD ( 1) P 1 - P 4 / 74. BD*( 1) P 1 - P 4 0.82 0.56 0.020 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 4.50 0.92 0.058 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 1.16 0.54 0.024 5. BD ( 1) P 2 - P 4 / 72. BD*( 1) P 1 - P 3 7.76 0.70 0.066 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 1 - P 4 1.16 0.54 0.024 6. BD ( 2) P 2 - P 4 / 33. RY*( 3) P 1 3.93 0.92 0.056 6. BD ( 2) P 2 - P 4 / 73. BD*( 2) P 1 - P 3 24.60 0.21 0.064 8. CR ( 2) P 1 / 53. RY*( 3) P 3 1.47 7.47 0.094 8. CR ( 2) P 1 / 71. BD*( 1) P 1 - P 2 0.63 7.14 0.064 8. CR ( 2) P 1 / 74. BD*( 1) P 1 - P 4 0.63 7.14 0.064 9. CR ( 3) P 1 / 72. BD*( 1) P 1 - P 3 0.64 4.96 0.051 13. CR ( 2) P 2 / 34. RY*( 4) P 1 0.59 7.45 0.059 13. CR ( 2) P 2 / 72. BD*( 1) P 1 - P 3 1.58 7.28 0.096 18. CR ( 2) P 3 / 34. RY*( 4) P 1 3.03 7.57 0.135 18. CR ( 2) P 3 / 71. BD*( 1) P 1 - P 2 2.88 7.24 0.137 18. CR ( 2) P 3 / 74. BD*( 1) P 1 - P 4 2.88 7.24 0.137 23. CR ( 2) P 4 / 34. RY*( 4) P 1 0.59 7.45 0.059 23. CR ( 2) P 4 / 72. BD*( 1) P 1 - P 3 1.58 7.28 0.096 27. LP ( 1) P 2 / 32. RY*( 2) P 1 0.64 1.03 0.023 27. LP ( 1) P 2 / 34. RY*( 4) P 1 0.62 0.97 0.022 27. LP ( 1) P 2 / 72. BD*( 1) P 1 - P 3 3.02 0.81 0.044 28. LP ( 1) P 3 / 32. RY*( 2) P 1 1.18 1.02 0.031 28. LP ( 1) P 3 / 34. RY*( 4) P 1 3.32 0.96 0.051 28. LP ( 1) P 3 / 71. BD*( 1) P 1 - P 2 9.00 0.63 0.070 28. LP ( 1) P 3 / 72. BD*( 1) P 1 - P 3 0.73 0.80 0.022 28. LP ( 1) P 3 / 74. BD*( 1) P 1 - P 4 9.00 0.63 0.070 29. LP ( 2) P 3 / 31. RY*( 1) P 1 5.41 0.85 0.067 29. LP ( 2) P 3 / 35. RY*( 5) P 1 1.41 0.58 0.029 29. LP ( 2) P 3 / 51. RY*( 1) P 3 1.86 0.58 0.033 29. LP ( 2) P 3 / 56. RY*( 6) P 3 0.89 0.90 0.028 29. LP ( 2) P 3 / 71. BD*( 1) P 1 - P 2 19.04 0.20 0.057 29. LP ( 2) P 3 / 74. BD*( 1) P 1 - P 4 19.04 0.20 0.057 30. LP ( 1) P 4 / 32. RY*( 2) P 1 0.64 1.03 0.023 30. LP ( 1) P 4 / 34. RY*( 4) P 1 0.62 0.97 0.022 30. LP ( 1) P 4 / 72. BD*( 1) P 1 - P 3 3.02 0.81 0.044 71. BD*( 1) P 1 - P 2 / 31. RY*( 1) P 1 3.16 0.65 0.112 71. BD*( 1) P 1 - P 2 / 32. RY*( 2) P 1 1.00 0.38 0.050 71. BD*( 1) P 1 - P 2 / 41. RY*( 1) P 2 4.14 0.34 0.098 71. BD*( 1) P 1 - P 2 / 43. RY*( 3) P 2 0.74 0.41 0.046 71. BD*( 1) P 1 - P 2 / 44. RY*( 4) P 2 1.99 0.60 0.092 71. BD*( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 8.01 0.16 0.090 71. BD*( 1) P 1 - P 2 / 75. BD*( 1) P 2 - P 4 0.92 0.05 0.017 73. BD*( 2) P 1 - P 3 / 33. RY*( 3) P 1 1.12 0.71 0.081 73. BD*( 2) P 1 - P 3 / 52. RY*( 2) P 3 1.65 0.45 0.081 73. BD*( 2) P 1 - P 3 / 57. RY*( 7) P 3 0.57 0.81 0.064 74. BD*( 1) P 1 - P 4 / 31. RY*( 1) P 1 3.16 0.65 0.112 74. BD*( 1) P 1 - P 4 / 32. RY*( 2) P 1 1.00 0.38 0.050 74. BD*( 1) P 1 - P 4 / 61. RY*( 1) P 4 4.14 0.34 0.098 74. BD*( 1) P 1 - P 4 / 63. RY*( 3) P 4 0.74 0.41 0.046 74. BD*( 1) P 1 - P 4 / 64. RY*( 4) P 4 1.99 0.60 0.092 74. BD*( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 8.01 0.16 0.090 74. BD*( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 0.92 0.05 0.017 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98543 -0.52984 61(v),71(g),72(g),51(v) 53(v) 2. BD ( 1) P 1 - P 3 1.98263 -0.68637 71(g),74(g) 3. BD ( 2) P 1 - P 3 1.99488 -0.28877 73(g),42(v),62(v) 4. BD ( 1) P 1 - P 4 1.98543 -0.52984 41(v),74(g),72(g),51(v) 53(v) 5. BD ( 1) P 2 - P 4 1.96331 -0.51129 72(v),32(v),71(g),74(g) 6. BD ( 2) P 2 - P 4 1.80723 -0.28898 73(v),33(v) 7. CR ( 1) P 1 2.00000 -76.50487 8. CR ( 2) P 1 1.99901 -7.11287 53(v),71(g),74(g) 9. CR ( 3) P 1 1.99960 -4.76468 72(g) 10. CR ( 4) P 1 1.99993 -4.76582 11. CR ( 5) P 1 1.99988 -4.76709 12. CR ( 1) P 2 2.00000 -76.46900 13. CR ( 2) P 2 1.99944 -7.08991 72(v),34(v) 14. CR ( 3) P 2 1.99988 -4.76514 15. CR ( 4) P 2 1.99986 -4.76509 16. CR ( 5) P 2 1.99992 -4.76928 17. CR ( 1) P 3 2.00000 -76.20271 18. CR ( 2) P 3 1.99941 -7.21289 74(v),71(v),34(v) 19. CR ( 3) P 3 1.99963 -4.71177 20. CR ( 4) P 3 1.99998 -4.70590 21. CR ( 5) P 3 1.99994 -4.71292 22. CR ( 1) P 4 2.00000 -76.46901 23. CR ( 2) P 4 1.99944 -7.08991 72(v),34(v) 24. CR ( 3) P 4 1.99988 -4.76514 25. CR ( 4) P 4 1.99986 -4.76509 26. CR ( 5) P 4 1.99992 -4.76928 27. LP ( 1) P 2 1.99261 -0.61336 72(v),32(v),34(v) 28. LP ( 1) P 3 1.93753 -0.60263 74(v),71(v),34(v),32(v) 72(g) 29. LP ( 2) P 3 1.58231 -0.16547 71(v),74(v),31(v),51(g) 35(v),56(g) 30. LP ( 1) P 4 1.99261 -0.61336 72(v),32(v),34(v) 31. RY*( 1) P 1 0.03935 0.68557 32. RY*( 2) P 1 0.02209 0.41332 33. RY*( 3) P 1 0.01306 0.62842 34. RY*( 4) P 1 0.00555 0.35737 35. RY*( 5) P 1 0.00048 0.41556 36. RY*( 6) P 1 0.00027 0.79803 37. RY*( 7) P 1 0.00010 0.67403 38. RY*( 8) P 1 0.00002 0.34082 39. RY*( 9) P 1 0.00000 3.33271 40. RY*( 10) P 1 0.00000 0.65345 41. RY*( 1) P 2 0.01021 0.37063 42. RY*( 2) P 2 0.00257 0.40997 43. RY*( 3) P 2 0.00246 0.43725 44. RY*( 4) P 2 0.00043 0.62745 45. RY*( 5) P 2 0.00023 0.56467 46. RY*( 6) P 2 0.00006 0.51199 47. RY*( 7) P 2 0.00000 0.54799 48. RY*( 8) P 2 0.00000 0.65419 49. RY*( 9) P 2 0.00001 0.76289 50. RY*( 10) P 2 0.00000 3.34485 51. RY*( 1) P 3 0.00340 0.41105 52. RY*( 2) P 3 0.00137 0.36573 53. RY*( 3) P 3 0.00128 0.36166 54. RY*( 4) P 3 0.00025 0.46681 55. RY*( 5) P 3 0.00004 0.93612 56. RY*( 6) P 3 0.00001 0.73042 57. RY*( 7) P 3 0.00000 0.73093 58. RY*( 8) P 3 0.00000 0.70220 59. RY*( 9) P 3 0.00000 3.43322 60. RY*( 10) P 3 0.00000 0.70255 61. RY*( 1) P 4 0.01021 0.37063 62. RY*( 2) P 4 0.00257 0.40997 63. RY*( 3) P 4 0.00246 0.43724 64. RY*( 4) P 4 0.00043 0.62744 65. RY*( 5) P 4 0.00023 0.56468 66. RY*( 6) P 4 0.00006 0.51199 67. RY*( 7) P 4 0.00000 0.54800 68. RY*( 8) P 4 0.00000 0.65419 69. RY*( 9) P 4 0.00001 0.76289 70. RY*( 10) P 4 0.00000 3.34485 71. BD*( 1) P 1 - P 2 0.22365 0.03082 74(g),72(g),41(g),31(g) 44(g),75(g),32(g),43(g) 72. BD*( 1) P 1 - P 3 0.03365 0.19253 73. BD*( 2) P 1 - P 3 0.17849 -0.08231 52(g),33(g),57(g) 74. BD*( 1) P 1 - P 4 0.22365 0.03082 71(g),72(g),61(g),31(g) 64(g),75(g),32(g),63(g) 75. BD*( 1) P 2 - P 4 0.00166 0.07792 76. BD*( 2) P 2 - P 4 0.00013 -0.13248 ------------------------------- Total Lewis 59.21956 ( 98.6993%) Valence non-Lewis 0.66123 ( 1.1020%) Rydberg non-Lewis 0.11921 ( 0.1987%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4927 -2.3399 -2.2190 -0.0026 -0.0011 0.0020 Low frequencies --- 87.9479 152.7457 337.3398 Diagonal vibrational polarizability: 3.5810201 1.0835922 0.6862927 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 A Frequencies -- 87.9479 152.7457 337.3398 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 0.1412 0.4258 2.0767 IR Inten -- 0.1973 0.1116 4.0377 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.85 0.00 0.57 0.00 0.00 0.64 0.00 2 15 0.00 0.00 -0.22 0.45 -0.02 0.00 -0.46 -0.29 0.00 3 15 0.00 0.00 -0.42 0.00 -0.52 0.00 0.00 -0.07 0.00 4 15 0.00 0.00 -0.22 -0.45 -0.02 0.00 0.46 -0.29 0.00 4 5 6 A A A Frequencies -- 365.7807 571.1963 756.4477 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 2.4417 5.9541 10.4424 IR Inten -- 5.0115 0.2841 54.2120 Atom AN X Y Z X Y Z X Y Z 1 15 0.29 0.00 0.00 0.03 0.00 0.00 0.82 0.00 0.00 2 15 -0.47 0.13 0.00 0.07 0.69 0.00 -0.14 -0.07 0.00 3 15 0.66 0.00 0.00 -0.18 0.00 0.00 -0.54 0.00 0.00 4 15 -0.47 -0.13 0.00 0.07 -0.69 0.00 -0.14 0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 15 and mass 30.97376 Atom 3 has atomic number 15 and mass 30.97376 Atom 4 has atomic number 15 and mass 30.97376 Molecular mass: 123.89505 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 246.009761132.636881378.64664 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35207 0.07647 0.06283 Rotational constants (GHZ): 7.33606 1.59340 1.30907 Zero-point vibrational energy 13586.3 (Joules/Mol) 3.24721 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 126.54 219.77 485.36 526.28 821.82 (Kelvin) 1088.36 Zero-point correction= 0.005175 (Hartree/Particle) Thermal correction to Energy= 0.010392 Thermal correction to Enthalpy= 0.011336 Thermal correction to Gibbs Free Energy= -0.025350 Sum of electronic and zero-point Energies= -1365.330052 Sum of electronic and thermal Energies= -1365.324835 Sum of electronic and thermal Enthalpies= -1365.323890 Sum of electronic and thermal Free Energies= -1365.360577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.521 14.781 77.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.357 Rotational 0.889 2.981 27.443 Vibrational 4.744 8.820 9.413 Vibration 1 0.601 1.958 3.705 Vibration 2 0.619 1.900 2.638 Vibration 3 0.718 1.601 1.225 Vibration 4 0.739 1.543 1.097 Vibration 5 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.457267D+12 11.660170 26.848534 Total V=0 0.109746D+15 14.040390 32.329194 Vib (Bot) 0.380224D-01 -1.419960 -3.269580 Vib (Bot) 1 0.233863D+01 0.368962 0.849566 Vib (Bot) 2 0.132643D+01 0.122685 0.282494 Vib (Bot) 3 0.551362D+00 -0.258563 -0.595363 Vib (Bot) 4 0.499155D+00 -0.301764 -0.694838 Vib (Bot) 5 0.269125D+00 -0.570045 -1.312577 Vib (V=0) 0.912557D+01 0.960260 2.211080 Vib (V=0) 1 0.289148D+01 0.461121 1.061770 Vib (V=0) 2 0.191754D+01 0.282745 0.651044 Vib (V=0) 3 0.124431D+01 0.094929 0.218583 Vib (V=0) 4 0.120651D+01 0.081531 0.187732 Vib (V=0) 5 0.106783D+01 0.028501 0.065627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.542046D+08 7.734036 17.808276 Rotational 0.221868D+06 5.346094 12.309837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000226 -0.000002228 -0.000000580 2 15 0.000000009 -0.000000823 0.000000461 3 15 0.000000221 0.000004132 0.000000493 4 15 -0.000000003 -0.000001081 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004132 RMS 0.000001441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001878 RMS 0.000001045 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 0.11713 R2 -0.06020 0.09870 R3 -0.01942 -0.06020 0.11712 R4 -0.03098 0.02504 0.02383 0.04995 R5 -0.00492 0.02855 -0.00492 -0.00252 0.18304 R6 0.02383 0.02504 -0.03098 -0.00884 -0.00252 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.04995 D1 0.00000 0.00168 ITU= 0 Eigenvalues --- 0.00168 0.03047 0.04636 0.16283 0.16486 Eigenvalues --- 0.21138 Angle between quadratic step and forces= 54.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12363 0.00000 0.00000 -0.00001 -0.00001 4.12363 R2 3.69011 0.00000 0.00000 -0.00002 -0.00002 3.69010 R3 4.12364 0.00000 0.00000 -0.00001 -0.00001 4.12363 R4 7.56735 0.00000 0.00000 -0.00001 -0.00001 7.56734 R5 3.98560 0.00000 0.00000 0.00000 0.00000 3.98560 R6 7.56737 0.00000 0.00000 -0.00003 -0.00003 7.56734 D1 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-4.759887D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1821 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9527 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1821 -DE/DX = 0.0 ! ! R4 R(2,3) 4.0045 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1091 -DE/DX = 0.0 ! ! R6 R(3,4) 4.0045 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -179.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|P4|NS618|15- Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Optimized P4||0,1|P,0.0189209052,-2.3310390871,-1.546403 1081|P,0.0852131929,-0.3795774206,-2.5206250067|P,-0.0503472989,-4.280 8439725,-1.6275905744|P,0.08811532,-0.4674010398,-0.4133653508||Versio n=EM64W-G09RevD.01|State=1-A|HF=-1365.3352265|RMSD=2.209e-009|RMSF=1.4 41e-006|ZeroPoint=0.0051748|Thermal=0.010392|Dipole=0.0338724,0.953679 7,0.0397029|DipoleDeriv=-0.0890213,0.045283,0.0022542,0.0452883,1.1853 203,0.0419433,0.0022546,0.0419503,0.1791608,0.0877636,-0.0164548,0.007 4125,-0.0157244,-0.3734845,0.2193617,-0.001719,-0.0385866,-0.0349877,- 0.0864853,-0.0131305,-0.0005538,-0.0131251,-0.4556842,-0.0151699,-0.00 05538,-0.0151767,-0.0918705,0.0877431,-0.0156976,-0.0091129,-0.0164388 ,-0.3561516,-0.2461351,0.0000181,0.011813,-0.0523026|Polar=42.4594102, 4.0952321,157.7531389,0.2302032,2.9995186,85.7888201|PG=C01 [X(P4)]|NI mag=0||0.00717752,0.01602795,0.45804900,0.00074605,0.01641274,0.064461 50,-0.00178940,-0.00340085,0.00096960,0.00052055,-0.00338047,-0.099525 70,0.02908907,0.00294890,0.08684452,0.00071535,0.02190507,-0.02266359, -0.00080635,-0.03861376,0.19686953,-0.00359332,-0.00925260,-0.00039997 ,0.00082330,-0.00016857,0.00029045,0.00194788,-0.00925237,-0.26375721, -0.01040096,-0.00015158,-0.00409433,0.00800174,0.00957151,0.27106392,- 0.00039996,-0.01040121,-0.01438076,0.00007828,0.00200822,0.00332993,0. 00040753,0.01094691,0.00860163,-0.00179480,-0.00337451,-0.00131568,0.0 0044554,0.00060014,-0.00019945,0.00082214,-0.00016756,-0.00008585,0.00 052712,-0.00339511,-0.09476609,-0.03510084,0.00060353,0.01677550,0.008 70695,-0.00015035,-0.00321238,-0.00255392,0.00294193,0.08120296,-0.001 06143,-0.02791659,-0.02741715,-0.00024154,0.00751647,-0.17753588,-0.00 029802,-0.00854769,0.00244920,0.00160099,0.02894781,0.20250383||0.0000 0023,0.00000223,0.00000058,0.,0.00000082,-0.00000046,-0.00000022,-0.00 000413,-0.00000049,0.,0.00000108,0.00000037|||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 12:04:03 2019.