Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6980. 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 18-Mar-2016 ****************************************** %chk=H:\1styearlab\Jiahao_P4_optif_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- p4 optimization --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.28066 0.32192 -0.02227 P 2.05772 0.76424 -0.82597 P 1.75682 1.08388 1.08841 P 1.94074 -0.74305 0.2995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9999 estimate D2E/DX2 ! ! R2 R(1,3) 1.9983 estimate D2E/DX2 ! ! R3 R(1,4) 1.9984 estimate D2E/DX2 ! ! R4 R(2,3) 1.9641 estimate D2E/DX2 ! ! R5 R(2,4) 1.8847 estimate D2E/DX2 ! ! R6 R(3,4) 1.9985 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -66.382 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 0.280655 0.321925 -0.022267 2 15 0 2.057718 0.764239 -0.825968 3 15 0 1.756822 1.083881 1.088413 4 15 0 1.940736 -0.743052 0.299496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 1.999883 0.000000 3 P 1.998313 1.964068 0.000000 4 P 1.998393 1.884750 1.998474 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 0.964174 -0.772051 0.094944 2 15 0 -0.652661 0.001483 0.982087 3 15 0 0.426688 1.128170 -0.210869 4 15 0 -0.738202 -0.357602 -0.866162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3337826 4.2371208 3.9997791 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 362.0711852173 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= 5.65D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.33625269 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0020 ********************************************************************** 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 -- -77.08833 -77.08659 -77.08231 -77.08065 -6.57016 Alpha occ. eigenvalues -- -6.56922 -6.56733 -6.56629 -4.73206 -4.73068 Alpha occ. eigenvalues -- -4.72919 -4.72861 -4.72847 -4.72802 -4.72769 Alpha occ. eigenvalues -- -4.72683 -4.72591 -4.72576 -4.72483 -4.72456 Alpha occ. eigenvalues -- -0.92934 -0.58453 -0.57474 -0.55745 -0.37608 Alpha occ. eigenvalues -- -0.31060 -0.29944 -0.29656 -0.29443 -0.27709 Alpha virt. eigenvalues -- -0.00878 -0.00681 -0.00158 -0.00052 0.00513 Alpha virt. eigenvalues -- 0.02162 0.11789 0.22739 0.23380 0.24209 Alpha virt. eigenvalues -- 0.24543 0.24671 0.25232 0.34203 0.35581 Alpha virt. eigenvalues -- 0.36734 0.40100 0.40666 0.41225 0.41367 Alpha virt. eigenvalues -- 0.41640 0.42691 0.52976 0.54476 0.55442 Alpha virt. eigenvalues -- 0.57936 0.59260 0.76769 0.77603 0.78737 Alpha virt. eigenvalues -- 0.79491 0.80464 0.81508 0.82659 0.88441 Alpha virt. eigenvalues -- 0.91869 1.15644 1.16874 1.19548 1.21366 Alpha virt. eigenvalues -- 1.22951 1.30147 3.25443 3.46947 3.47406 Alpha virt. eigenvalues -- 3.48899 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.08833 -77.08659 -77.08231 -77.08065 -6.57016 1 1 P 1S 0.99623 0.00303 0.00088 0.00070 -0.27084 2 2S 0.01413 0.00007 0.00004 0.00004 1.01145 3 2PX -0.00010 -0.00001 -0.00001 -0.00001 -0.00746 4 2PY 0.00008 0.00001 0.00001 0.00001 0.00614 5 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00082 6 3S -0.02723 0.00032 0.00039 0.00039 0.08210 7 3PX 0.00023 -0.00004 -0.00016 -0.00015 -0.00250 8 3PY -0.00019 0.00019 0.00003 0.00007 0.00198 9 3PZ 0.00002 -0.00003 -0.00010 0.00009 -0.00025 10 4S 0.00641 -0.00108 -0.00117 -0.00121 -0.02909 11 4PX -0.00107 0.00000 0.00047 0.00045 0.00640 12 4PY 0.00087 -0.00055 -0.00001 -0.00016 -0.00495 13 4PZ -0.00011 0.00009 0.00034 -0.00035 0.00061 14 5XX 0.00930 -0.00002 -0.00002 -0.00002 -0.01896 15 5YY 0.00930 0.00001 -0.00003 -0.00002 -0.01925 16 5ZZ 0.00931 0.00000 -0.00002 -0.00003 -0.01959 17 5XY 0.00001 0.00000 0.00001 0.00001 -0.00050 18 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00006 19 5YZ 0.00000 0.00000 -0.00001 0.00001 -0.00004 20 2 P 1S -0.00068 -0.00075 -0.00118 0.99623 -0.01085 21 2S 0.00002 0.00003 0.00004 0.01413 0.04030 22 2PX 0.00001 0.00001 0.00001 0.00007 0.00031 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 24 2PZ -0.00001 -0.00001 -0.00002 -0.00010 -0.00040 25 3S 0.00044 0.00046 0.00048 -0.02735 0.00240 26 3PX 0.00016 0.00010 -0.00003 -0.00015 -0.00079 27 3PY -0.00009 0.00013 -0.00004 0.00000 0.00033 28 3PZ -0.00006 -0.00010 -0.00016 0.00023 0.00036 29 4S -0.00112 -0.00117 -0.00132 0.00690 0.00577 30 4PX -0.00046 -0.00030 0.00019 0.00079 0.00249 31 4PY 0.00027 -0.00042 0.00016 0.00000 -0.00121 32 4PZ 0.00013 0.00024 0.00058 -0.00133 -0.00064 33 5XX -0.00003 -0.00004 -0.00003 0.00931 -0.00135 34 5YY -0.00003 -0.00004 -0.00002 0.00931 -0.00096 35 5ZZ -0.00006 -0.00006 -0.00011 0.00933 -0.00094 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00023 37 5XZ 0.00000 0.00002 0.00001 0.00000 0.00034 38 5YZ 0.00001 0.00000 -0.00002 0.00000 -0.00014 39 3 P 1S -0.00301 0.99623 0.00124 0.00077 -0.03739 40 2S -0.00001 0.01413 0.00005 0.00005 0.13947 41 2PX 0.00000 -0.00004 -0.00001 -0.00001 -0.00042 42 2PY -0.00001 -0.00012 -0.00001 -0.00001 -0.00137 43 2PZ 0.00000 0.00002 0.00000 0.00001 0.00026 44 3S 0.00049 -0.02726 0.00038 0.00041 0.01061 45 3PX 0.00007 0.00010 -0.00011 -0.00011 -0.00044 46 3PY -0.00019 0.00027 -0.00013 -0.00009 0.00056 47 3PZ 0.00003 -0.00005 -0.00007 0.00012 -0.00006 48 4S -0.00110 0.00652 -0.00119 -0.00124 0.00210 49 4PX -0.00028 -0.00050 0.00037 0.00036 0.00186 50 4PY 0.00047 -0.00130 0.00036 0.00023 -0.00162 51 4PZ -0.00006 0.00026 0.00028 -0.00043 0.00014 52 5XX -0.00007 0.00931 -0.00001 -0.00002 -0.00273 53 5YY -0.00006 0.00930 -0.00002 -0.00004 -0.00336 54 5ZZ -0.00006 0.00931 -0.00002 -0.00003 -0.00276 55 5XY -0.00001 0.00000 0.00000 -0.00001 0.00026 56 5XZ 0.00000 0.00000 0.00000 0.00001 -0.00005 57 5YZ 0.00000 0.00000 0.00001 0.00000 0.00010 58 4 P 1S -0.00087 -0.00123 0.99623 0.00119 -0.01370 59 2S 0.00002 0.00001 0.01413 0.00007 0.05096 60 2PX 0.00001 0.00001 0.00008 0.00001 0.00041 61 2PY 0.00000 0.00001 0.00004 0.00001 0.00013 62 2PZ 0.00001 0.00001 0.00009 0.00002 0.00044 63 3S 0.00044 0.00045 -0.02732 0.00041 0.00331 64 3PX 0.00017 0.00011 -0.00017 -0.00001 -0.00082 65 3PY -0.00006 0.00015 -0.00008 0.00003 0.00019 66 3PZ 0.00008 0.00004 -0.00020 0.00016 -0.00036 67 4S -0.00111 -0.00116 0.00679 -0.00133 0.00533 68 4PX -0.00048 -0.00030 0.00087 0.00013 0.00255 69 4PY 0.00021 -0.00047 0.00044 -0.00008 -0.00097 70 4PZ -0.00017 -0.00008 0.00115 -0.00062 0.00070 71 5XX -0.00003 -0.00004 0.00931 -0.00001 -0.00162 72 5YY -0.00004 -0.00003 0.00931 0.00000 -0.00108 73 5ZZ -0.00005 -0.00006 0.00933 -0.00009 -0.00117 74 5XY -0.00001 0.00000 0.00000 -0.00001 0.00010 75 5XZ 0.00000 -0.00001 -0.00001 -0.00001 -0.00037 76 5YZ -0.00001 0.00000 0.00000 -0.00002 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -6.56922 -6.56733 -6.56629 -4.73206 -4.73068 1 1 P 1S 0.03870 0.01311 0.00571 -0.00281 0.00111 2 2S -0.14472 -0.04916 -0.02143 0.01096 -0.00439 3 2PX 0.00103 0.00024 0.00009 0.71663 -0.40639 4 2PY -0.00076 -0.00028 -0.00010 -0.51971 0.12283 5 2PZ 0.00010 0.00000 0.00009 0.04812 0.00199 6 3S -0.01254 -0.00481 -0.00224 -0.00174 -0.00116 7 3PX 0.00069 0.00112 0.00061 0.02284 -0.01389 8 3PY -0.00131 -0.00029 -0.00032 -0.01622 0.00635 9 3PZ 0.00021 0.00038 -0.00058 0.00145 -0.00035 10 4S 0.01106 0.00894 0.00531 -0.00432 0.00286 11 4PX -0.00125 -0.00357 -0.00197 -0.00482 0.00305 12 4PY 0.00392 0.00025 0.00082 0.00349 0.00022 13 4PZ -0.00061 -0.00135 0.00239 -0.00028 -0.00020 14 5XX 0.00258 0.00015 -0.00002 -0.00113 0.00156 15 5YY 0.00199 0.00088 0.00027 0.00022 0.00179 16 5ZZ 0.00272 0.00072 0.00031 0.00126 -0.00023 17 5XY 0.00037 0.00024 0.00024 0.00197 -0.00187 18 5XZ -0.00006 -0.00028 0.00042 -0.00019 0.00025 19 5YZ 0.00013 0.00008 -0.00022 0.00010 -0.00033 20 2 P 1S -0.01421 -0.06647 -0.26513 -0.00069 -0.00047 21 2S 0.05292 0.24805 0.99032 0.00256 0.00186 22 2PX 0.00033 0.00128 0.00525 -0.10290 -0.05157 23 2PY 0.00008 -0.00004 -0.00001 0.01165 -0.06306 24 2PZ -0.00053 -0.00230 -0.00858 0.11899 0.10448 25 3S 0.00357 0.01958 0.08216 -0.00220 -0.00061 26 3PX -0.00034 0.00068 0.00183 -0.00118 -0.00151 27 3PY -0.00070 0.00027 -0.00006 -0.00014 0.00003 28 3PZ 0.00041 0.00023 -0.00362 0.00249 0.00233 29 4S 0.00389 -0.00236 -0.03489 0.00150 -0.00016 30 4PX 0.00089 -0.00268 -0.00466 0.00160 0.00053 31 4PY 0.00258 -0.00105 0.00020 -0.00005 0.00060 32 4PZ -0.00091 -0.00090 0.00906 -0.00178 -0.00086 33 5XX -0.00118 -0.00465 -0.01901 0.00153 -0.00005 34 5YY -0.00123 -0.00480 -0.01927 0.00072 0.00058 35 5ZZ -0.00125 -0.00516 -0.01822 0.00058 0.00044 36 5XY -0.00031 0.00003 0.00003 -0.00045 0.00102 37 5XZ 0.00020 -0.00019 -0.00051 -0.00074 -0.00005 38 5YZ 0.00035 -0.00015 0.00006 0.00014 -0.00089 39 3 P 1S -0.27035 0.02119 0.01071 -0.00128 -0.00272 40 2S 1.00968 -0.07935 -0.04012 0.00494 0.01063 41 2PX -0.00333 0.00017 0.00008 0.10441 0.41601 42 2PY -0.00905 0.00062 0.00032 0.34862 0.75578 43 2PZ 0.00179 -0.00017 0.00002 -0.05902 -0.12888 44 3S 0.08241 -0.00736 -0.00387 -0.00198 -0.00064 45 3PX -0.00109 0.00082 0.00048 0.00387 0.01293 46 3PY -0.00325 0.00104 0.00048 0.00924 0.02547 47 3PZ 0.00068 0.00014 -0.00076 -0.00166 -0.00446 48 4S -0.03118 0.01019 0.00608 -0.00115 -0.00439 49 4PX 0.00259 -0.00287 -0.00165 -0.00028 -0.00362 50 4PY 0.00831 -0.00275 -0.00100 -0.00290 -0.00482 51 4PZ -0.00166 -0.00081 0.00281 0.00041 0.00080 52 5XX -0.01939 0.00114 0.00059 0.00054 0.00048 53 5YY -0.01861 0.00096 0.00062 0.00100 -0.00303 54 5ZZ -0.01953 0.00139 0.00053 0.00063 0.00095 55 5XY 0.00033 -0.00051 -0.00021 -0.00088 -0.00144 56 5XZ -0.00009 -0.00007 0.00032 0.00020 0.00035 57 5YZ -0.00023 -0.00015 0.00041 0.00002 0.00095 58 4 P 1S -0.01617 -0.26456 0.06777 -0.00076 -0.00050 59 2S 0.06023 0.98808 -0.25333 0.00284 0.00194 60 2PX 0.00041 0.00585 -0.00152 -0.13249 -0.06575 61 2PY 0.00027 0.00290 -0.00072 -0.03880 -0.10753 62 2PZ 0.00048 0.00751 -0.00177 -0.12422 -0.08321 63 3S 0.00426 0.08125 -0.02184 -0.00224 -0.00094 64 3PX -0.00031 0.00212 -0.00046 -0.00205 -0.00195 65 3PY -0.00074 0.00105 -0.00045 -0.00125 -0.00120 66 3PZ -0.00008 0.00263 -0.00186 -0.00286 -0.00255 67 4S 0.00369 -0.03112 0.01472 0.00099 0.00018 68 4PX 0.00086 -0.00582 0.00036 0.00187 0.00064 69 4PY 0.00263 -0.00275 0.00103 0.00047 0.00096 70 4PZ -0.00001 -0.00629 0.00516 0.00147 0.00091 71 5XX -0.00138 -0.01882 0.00493 0.00164 -0.00003 72 5YY -0.00162 -0.01911 0.00492 0.00068 0.00116 73 5ZZ -0.00120 -0.01862 0.00415 0.00048 -0.00006 74 5XY -0.00040 0.00022 -0.00003 -0.00015 0.00106 75 5XZ -0.00008 0.00051 -0.00017 0.00068 -0.00032 76 5YZ -0.00026 0.00028 -0.00022 -0.00017 0.00051 11 12 13 14 15 O O O O O Eigenvalues -- -4.72919 -4.72861 -4.72847 -4.72802 -4.72769 1 1 P 1S 0.00039 -0.00002 -0.00017 -0.00029 -0.00006 2 2S -0.00149 0.00003 0.00066 0.00141 0.00026 3 2PX 0.43936 -0.18886 0.25508 -0.03517 0.02683 4 2PY 0.75345 -0.11006 0.25684 -0.22236 -0.03544 5 2PZ 0.02377 0.81557 0.47927 0.16540 -0.17006 6 3S -0.00026 -0.00067 0.00085 0.00162 0.00051 7 3PX 0.01205 -0.00670 0.00972 -0.00027 0.00136 8 3PY 0.02276 -0.00338 0.00801 -0.00880 -0.00154 9 3PZ 0.00052 0.02385 0.01452 0.00551 -0.00583 10 4S -0.00013 0.00123 -0.00056 -0.00662 -0.00116 11 4PX -0.00361 0.00102 -0.00228 0.00497 0.00047 12 4PY -0.00679 0.00117 -0.00237 0.00111 0.00040 13 4PZ -0.00028 -0.00733 -0.00422 -0.00167 0.00328 14 5XX -0.00033 0.00136 -0.00238 -0.00025 -0.00050 15 5YY 0.00154 -0.00051 0.00109 -0.00180 -0.00041 16 5ZZ -0.00006 0.00012 -0.00053 0.00023 0.00012 17 5XY -0.00088 -0.00032 0.00041 0.00077 0.00036 18 5XZ 0.00003 -0.00084 -0.00110 -0.00047 0.00068 19 5YZ -0.00019 0.00076 0.00032 0.00062 -0.00073 20 2 P 1S -0.00064 -0.00007 0.00143 0.00018 0.00123 21 2S 0.00245 0.00060 -0.00557 -0.00081 -0.00466 22 2PX -0.06138 0.07357 0.15505 0.00781 0.22059 23 2PY 0.01756 0.01187 -0.05191 -0.05819 0.06272 24 2PZ 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0.00000 0.00000 76 5YZ 0.00003 0.00002 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.04519 62 2PZ 0.00000 2.05323 63 3S 0.00000 0.00000 0.98220 64 3PX 0.00000 0.00000 0.00000 0.52724 65 3PY -0.04274 0.00000 0.00000 0.00000 0.52867 66 3PZ 0.00000 -0.04729 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.50431 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.11392 0.00000 69 4PY -0.00660 0.00000 0.00000 0.00000 0.12384 70 4PZ 0.00000 -0.00589 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.00576 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.00920 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.00402 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 0.56438 67 4S 0.00000 0.49390 68 4PX 0.00000 0.00000 0.07673 69 4PY 0.00000 0.00000 0.00000 0.08355 70 4PZ 0.11324 0.00000 0.00000 0.00000 0.07518 71 5XX 0.00000 -0.00088 0.00000 0.00000 0.00000 72 5YY 0.00000 0.00488 0.00000 0.00000 0.00000 73 5ZZ 0.00000 -0.01079 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 0.01268 72 5YY -0.00071 0.00980 73 5ZZ -0.00220 -0.00162 0.01458 74 5XY 0.00000 0.00000 0.00000 0.00946 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.01175 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.01059 Gross orbital populations: 1 1 1 P 1S 1.99860 2 2S 1.99057 3 2PX 1.98819 4 2PY 1.98858 5 2PZ 1.98908 6 3S 1.30844 7 3PX 0.79368 8 3PY 0.80825 9 3PZ 0.81127 10 4S 0.65115 11 4PX 0.16126 12 4PY 0.17931 13 4PZ 0.21182 14 5XX 0.01884 15 5YY 0.01585 16 5ZZ -0.00431 17 5XY 0.03161 18 5XZ 0.03541 19 5YZ 0.02424 20 2 P 1S 1.99859 21 2S 1.99050 22 2PX 1.98844 23 2PY 1.98878 24 2PZ 1.98859 25 3S 1.29046 26 3PX 0.79951 27 3PY 0.79651 28 3PZ 0.86596 29 4S 0.64289 30 4PX 0.16932 31 4PY 0.18055 32 4PZ 0.14996 33 5XX 0.01176 34 5YY 0.00110 35 5ZZ 0.02455 36 5XY 0.02918 37 5XZ 0.04085 38 5YZ 0.03975 39 3 P 1S 1.99859 40 2S 1.99055 41 2PX 1.98861 42 2PY 1.98817 43 2PZ 1.98905 44 3S 1.30422 45 3PX 0.78167 46 3PY 0.82799 47 3PZ 0.81480 48 4S 0.65025 49 4PX 0.17511 50 4PY 0.16475 51 4PZ 0.20042 52 5XX 0.00305 53 5YY 0.02356 54 5ZZ -0.00184 55 5XY 0.04112 56 5XZ 0.02478 57 5YZ 0.03677 58 4 P 1S 1.99859 59 2S 1.99051 60 2PX 1.98839 61 2PY 1.98868 62 2PZ 1.98875 63 3S 1.29434 64 3PX 0.80094 65 3PY 0.79600 66 3PZ 0.85454 67 4S 0.64588 68 4PX 0.17153 69 4PY 0.19116 70 4PZ 0.14867 71 5XX 0.01371 72 5YY 0.00409 73 5ZZ 0.02188 74 5XY 0.03027 75 5XZ 0.03780 76 5YZ 0.03355 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.626186 0.132553 0.116267 0.126839 2 P 0.132553 14.676526 0.115386 0.072777 3 P 0.116267 0.115386 14.636680 0.133299 4 P 0.126839 0.072777 0.133299 14.666368 Mulliken charges: 1 1 P -0.001845 2 P 0.002758 3 P -0.001631 4 P 0.000718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.001845 2 P 0.002758 3 P -0.001631 4 P 0.000718 Electronic spatial extent (au): = 425.9453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= 0.0016 Z= 0.0041 Tot= 0.0057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8925 YY= -50.3905 ZZ= -51.3251 XY= 0.0543 XZ= -0.0269 YZ= 0.0333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6435 YY= 0.1456 ZZ= -0.7891 XY= 0.0543 XZ= -0.0269 YZ= 0.0333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9871 YYY= -2.4956 ZZZ= -1.0509 XYY= -2.7325 XXY= 1.7137 XXZ= 0.0364 XZZ= 3.7711 YZZ= 0.7950 YYZ= 1.0368 XYZ= 1.1879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.0965 YYYY= -225.2475 ZZZZ= -211.8375 XXXY= 0.7242 XXXZ= -0.3870 YYYX= -0.0585 YYYZ= 0.4638 ZZZX= 0.3664 ZZZY= 0.0926 XXYY= -75.6354 XXZZ= -74.6654 YYZZ= -72.4607 XXYZ= -0.2743 YYXZ= -0.2246 ZZXY= -0.2119 N-N= 3.620711852173D+02 E-N=-3.972237053054D+03 KE= 1.362637204338D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.088334 106.043853 2 O -77.086590 106.043718 3 O -77.082314 106.043314 4 O -77.080650 106.043180 5 O -6.570164 15.667264 6 O -6.569215 15.666600 7 O -6.567330 15.662244 8 O -6.566295 15.664362 9 O -4.732061 14.677302 10 O -4.730675 14.684082 11 O -4.729189 14.698218 12 O -4.728614 14.698504 13 O -4.728470 14.686697 14 O -4.728022 14.702114 15 O -4.727694 14.699774 16 O -4.726825 14.692585 17 O -4.725915 14.699849 18 O -4.725761 14.700970 19 O -4.724829 14.701039 20 O -4.724564 14.702762 21 O -0.929343 1.968575 22 O -0.584531 2.024149 23 O -0.574736 1.975316 24 O -0.557449 1.948549 25 O -0.376079 1.588679 26 O -0.310600 1.791208 27 O -0.299437 1.788257 28 O -0.296564 1.663331 29 O -0.294429 1.766384 30 O -0.277089 1.625722 31 V -0.008785 1.245380 32 V -0.006812 1.258568 33 V -0.001584 1.357020 34 V -0.000520 1.505546 35 V 0.005129 1.445774 36 V 0.021622 1.299899 37 V 0.117893 0.771577 38 V 0.227385 1.299496 39 V 0.233802 1.259632 40 V 0.242090 1.343078 41 V 0.245430 1.645304 42 V 0.246707 1.613310 43 V 0.252325 1.372271 44 V 0.342026 2.518702 45 V 0.355811 2.714996 46 V 0.367340 2.655000 47 V 0.401000 1.923181 48 V 0.406655 1.769911 49 V 0.412248 2.212894 50 V 0.413668 1.989670 51 V 0.416402 2.097877 52 V 0.426906 2.239318 53 V 0.529759 1.816069 54 V 0.544757 1.880565 55 V 0.554416 1.925378 56 V 0.579362 2.096848 57 V 0.592596 2.095297 58 V 0.767695 2.198013 59 V 0.776026 2.229398 60 V 0.787367 2.221639 61 V 0.794913 2.335800 62 V 0.804644 2.185300 63 V 0.815085 2.358427 64 V 0.826586 2.435742 65 V 0.884407 2.218475 66 V 0.918689 2.264851 67 V 1.156445 3.281574 68 V 1.168736 3.279477 69 V 1.195476 3.238502 70 V 1.213660 2.917108 71 V 1.229509 3.049977 72 V 1.301474 3.391712 73 V 3.254425 11.161363 74 V 3.469474 10.892051 75 V 3.474056 10.951228 76 V 3.488985 10.999391 Total kinetic energy from orbitals= 1.362637204338D+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: p4 optimization Storage needed: 17752 in NPA, 23367 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.48662 2 P 1 S Cor( 2S) 1.99928 -6.96071 3 P 1 S Val( 3S) 1.71489 -0.63109 4 P 1 S Ryd( 4S) 0.00936 0.57885 5 P 1 S Ryd( 5S) 0.00000 3.35700 6 P 1 px Cor( 2p) 1.99984 -4.72665 7 P 1 px Val( 3p) 1.06324 -0.18917 8 P 1 px Ryd( 4p) 0.00449 0.31366 9 P 1 py Cor( 2p) 1.99987 -4.72601 10 P 1 py Val( 3p) 1.07470 -0.18406 11 P 1 py Ryd( 4p) 0.00372 0.31749 12 P 1 pz Cor( 2p) 1.99994 -4.72521 13 P 1 pz Val( 3p) 1.06336 -0.17036 14 P 1 pz Ryd( 4p) 0.00265 0.32818 15 P 1 dxy Ryd( 3d) 0.01833 0.77319 16 P 1 dxz Ryd( 3d) 0.01277 0.86013 17 P 1 dyz Ryd( 3d) 0.00897 0.71603 18 P 1 dx2y2 Ryd( 3d) 0.01630 0.86879 19 P 1 dz2 Ryd( 3d) 0.01005 0.73180 20 P 2 S Cor( 1S) 2.00000 -76.44026 21 P 2 S Cor( 2S) 1.99916 -6.96957 22 P 2 S Val( 3S) 1.67259 -0.63570 23 P 2 S Ryd( 4S) 0.00878 0.64920 24 P 2 S Ryd( 5S) 0.00001 3.30155 25 P 2 px Cor( 2p) 1.99987 -4.72144 26 P 2 px Val( 3p) 1.03896 -0.17885 27 P 2 px Ryd( 4p) 0.00452 0.32036 28 P 2 py Cor( 2p) 1.99991 -4.72087 29 P 2 py Val( 3p) 1.01434 -0.16749 30 P 2 py Ryd( 4p) 0.00334 0.32593 31 P 2 pz Cor( 2p) 1.99976 -4.72101 32 P 2 pz Val( 3p) 1.17242 -0.19838 33 P 2 pz Ryd( 4p) 0.00556 0.31755 34 P 2 dxy Ryd( 3d) 0.01049 0.79297 35 P 2 dxz Ryd( 3d) 0.02360 0.80109 36 P 2 dyz Ryd( 3d) 0.01577 0.79080 37 P 2 dx2y2 Ryd( 3d) 0.00989 0.71264 38 P 2 dz2 Ryd( 3d) 0.02079 0.89153 39 P 3 S Cor( 1S) 2.00000 -76.47640 40 P 3 S Cor( 2S) 1.99925 -6.96264 41 P 3 S Val( 3S) 1.70541 -0.63196 42 P 3 S Ryd( 4S) 0.00921 0.59223 43 P 3 S Ryd( 5S) 0.00000 3.34908 44 P 3 px Cor( 2p) 1.99991 -4.72486 45 P 3 px Val( 3p) 1.00901 -0.17176 46 P 3 px Ryd( 4p) 0.00306 0.32429 47 P 3 py Cor( 2p) 1.99979 -4.72550 48 P 3 py Val( 3p) 1.13640 -0.20169 49 P 3 py Ryd( 4p) 0.00557 0.30757 50 P 3 pz Cor( 2p) 1.99993 -4.72407 51 P 3 pz Val( 3p) 1.06063 -0.16993 52 P 3 pz Ryd( 4p) 0.00274 0.32810 53 P 3 dxy Ryd( 3d) 0.01797 0.86750 54 P 3 dxz Ryd( 3d) 0.00864 0.78158 55 P 3 dyz Ryd( 3d) 0.01451 0.79825 56 P 3 dx2y2 Ryd( 3d) 0.01746 0.76966 57 P 3 dz2 Ryd( 3d) 0.01087 0.74274 58 P 4 S Cor( 1S) 2.00000 -76.44692 59 P 4 S Cor( 2S) 1.99918 -6.97029 60 P 4 S Val( 3S) 1.68147 -0.63521 61 P 4 S Ryd( 4S) 0.00891 0.62891 62 P 4 S Ryd( 5S) 0.00001 3.32230 63 P 4 px Cor( 2p) 1.99987 -4.72265 64 P 4 px Val( 3p) 1.05085 -0.18238 65 P 4 px Ryd( 4p) 0.00461 0.31814 66 P 4 py Cor( 2p) 1.99990 -4.72220 67 P 4 py Val( 3p) 1.03252 -0.17285 68 P 4 py Ryd( 4p) 0.00378 0.32368 69 P 4 pz Cor( 2p) 1.99980 -4.72184 70 P 4 pz Val( 3p) 1.13555 -0.18916 71 P 4 pz Ryd( 4p) 0.00447 0.32064 72 P 4 dxy Ryd( 3d) 0.01221 0.79716 73 P 4 dxz Ryd( 3d) 0.02162 0.78070 74 P 4 dyz Ryd( 3d) 0.01495 0.74308 75 P 4 dx2y2 Ryd( 3d) 0.01124 0.74393 76 P 4 dz2 Ryd( 3d) 0.01721 0.91903 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.00176 9.99892 4.91618 0.08666 15.00176 P 2 0.00025 9.99871 4.89831 0.10274 14.99975 P 3 -0.00036 9.99887 4.91145 0.09004 15.00036 P 4 0.00187 9.99874 4.90038 0.09900 14.99813 ======================================================================= * Total * 0.00000 39.99524 19.62632 0.37844 60.00000 Natural Population -------------------------------------------------------- Core 39.99524 ( 99.9881% of 40) Valence 19.62632 ( 98.1316% of 20) Natural Minimal Basis 59.62156 ( 99.3693% of 60) Natural Rydberg Basis 0.37844 ( 0.6307% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.71)3p( 3.20)4S( 0.01)3d( 0.07)4p( 0.01) P 2 [core]3S( 1.67)3p( 3.23)4S( 0.01)3d( 0.08)4p( 0.01) P 3 [core]3S( 1.71)3p( 3.21)4S( 0.01)3d( 0.07)4p( 0.01) P 4 [core]3S( 1.68)3p( 3.22)4S( 0.01)3d( 0.08)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 59.80813 0.19187 20 6 0 4 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99524 ( 99.988% of 40) Valence Lewis 19.81289 ( 99.064% of 20) ================== ============================ Total Lewis 59.80813 ( 99.680% of 60) ----------------------------------------------------- Valence non-Lewis 0.03141 ( 0.052% of 60) Rydberg non-Lewis 0.16045 ( 0.267% of 60) ================== ============================ Total non-Lewis 0.19187 ( 0.320% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97668) BD ( 1) P 1 - P 2 ( 50.13%) 0.7080* P 1 s( 7.95%)p11.41( 90.69%)d 0.17( 1.36%) 0.0000 -0.0005 -0.2792 0.0393 -0.0004 0.0003 0.6120 0.0001 -0.0002 -0.1319 -0.0078 -0.0001 -0.7175 0.0048 0.0619 0.0680 -0.0397 -0.0501 0.0325 ( 49.87%) 0.7062* P 2 s( 8.22%)p10.97( 90.24%)d 0.19( 1.53%) 0.0000 -0.0004 -0.2849 0.0330 -0.0014 -0.0003 -0.7774 -0.0003 0.0001 0.5424 -0.0030 0.0002 0.0599 0.0154 0.0557 0.0824 -0.0453 -0.0533 0.0230 2. (1.98033) BD ( 1) P 1 - P 3 ( 50.02%) 0.7073* P 1 s( 8.87%)p10.12( 89.74%)d 0.16( 1.40%) 0.0000 0.0005 0.2952 -0.0388 0.0009 -0.0002 0.1314 -0.0149 0.0003 0.9218 -0.0049 0.0000 -0.1733 -0.0003 -0.0604 0.0106 -0.0271 -0.0848 -0.0480 ( 49.98%) 0.7069* P 3 s( 8.93%)p10.04( 89.63%)d 0.16( 1.44%) 0.0000 0.0005 0.2965 -0.0373 0.0012 0.0000 0.5969 -0.0162 -0.0003 -0.7281 -0.0047 0.0001 0.0985 0.0029 -0.0479 0.0087 -0.0296 -0.0941 -0.0479 3. (1.97754) BD ( 1) P 1 - P 4 ( 50.09%) 0.7078* P 1 s( 8.26%)p10.95( 90.37%)d 0.17( 1.37%) 0.0000 -0.0005 -0.2846 0.0394 -0.0005 0.0003 0.6706 -0.0012 -0.0001 0.1205 -0.0117 0.0001 0.6629 -0.0022 0.0370 -0.0778 0.0291 -0.0705 0.0213 ( 49.91%) 0.7065* P 4 s( 8.48%)p10.62( 90.02%)d 0.18( 1.50%) 0.0000 -0.0004 -0.2891 0.0343 -0.0014 -0.0003 -0.7937 0.0007 0.0000 0.4854 -0.0088 -0.0002 -0.1854 -0.0140 0.0262 -0.0890 0.0272 -0.0745 0.0124 4. (1.97926) BD ( 1) P 2 - P 3 ( 49.94%) 0.7067* P 2 s( 9.41%)p 9.46( 89.06%)d 0.16( 1.53%) 0.0000 0.0004 0.3046 -0.0368 0.0010 0.0002 0.4168 0.0011 0.0002 0.7911 -0.0114 -0.0002 -0.3012 -0.0146 0.0624 -0.0704 -0.0786 0.0079 0.0134 ( 50.06%) 0.7075* P 3 s( 9.19%)p 9.73( 89.42%)d 0.15( 1.39%) 0.0000 0.0005 0.3002 -0.0416 0.0001 -0.0002 -0.5212 0.0072 -0.0002 -0.2015 -0.0112 0.0001 0.7627 -0.0049 0.0659 -0.0609 -0.0766 -0.0021 0.0006 5. (1.98491) BD ( 1) P 2 - P 4 ( 50.01%) 0.7072* P 2 s( 12.24%)p 7.04( 86.24%)d 0.12( 1.52%) 0.0000 -0.0005 -0.3469 0.0454 0.0003 -0.0001 0.3654 -0.0239 0.0000 0.2514 -0.0080 0.0003 0.8155 -0.0003 0.0027 -0.0020 -0.0365 0.0087 -0.1172 ( 49.99%) 0.7070* P 4 s( 12.18%)p 7.09( 86.35%)d 0.12( 1.47%) 0.0000 -0.0005 -0.3458 0.0466 0.0005 -0.0001 0.2868 -0.0230 -0.0001 -0.0732 -0.0036 -0.0003 -0.8805 0.0054 -0.0005 -0.0177 -0.0403 0.0083 -0.1129 6. (1.97694) BD ( 1) P 3 - P 4 ( 50.07%) 0.7076* P 3 s( 8.01%)p11.31( 90.59%)d 0.18( 1.40%) 0.0000 -0.0005 -0.2805 0.0379 -0.0005 0.0002 0.5731 -0.0045 0.0003 0.4390 0.0084 0.0001 0.6201 -0.0050 -0.0873 -0.0304 -0.0519 0.0225 0.0477 ( 49.93%) 0.7066* P 4 s( 8.17%)p11.06( 90.33%)d 0.18( 1.50%) 0.0000 -0.0005 -0.2838 0.0343 -0.0012 -0.0002 -0.4254 -0.0036 -0.0002 -0.8487 0.0023 -0.0001 0.0439 -0.0134 -0.0869 -0.0406 -0.0626 0.0145 0.0406 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. (1.99927) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 9. (1.99984) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99987) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) 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. (1.99916) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 14. (1.99987) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99991) CR ( 4) 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 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99977) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0005 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. (1.99925) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 19. (1.99991) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 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. (1.99918) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 24. (1.99987) CR ( 3) P 4 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 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99990) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99980) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.98577) LP ( 1) P 1 s( 75.30%)p 0.33( 24.60%)d 0.00( 0.10%) 0.0000 -0.0002 0.8675 0.0182 -0.0002 0.0002 0.3761 0.0141 -0.0002 -0.3196 -0.0124 0.0000 0.0459 0.0020 0.0266 -0.0039 0.0033 -0.0041 0.0151 28. (1.98286) LP ( 1) P 2 s( 70.50%)p 0.42( 29.35%)d 0.00( 0.15%) 0.0000 -0.0002 0.8393 0.0217 -0.0003 -0.0002 -0.2662 -0.0124 0.0000 0.0010 0.0000 0.0003 0.4712 0.0218 0.0002 0.0295 0.0001 -0.0084 -0.0242 29. (1.98518) LP ( 1) P 3 s( 74.24%)p 0.35( 25.65%)d 0.00( 0.11%) 0.0000 -0.0002 0.8614 0.0190 -0.0002 0.0001 0.1647 0.0063 0.0003 0.4682 0.0188 -0.0001 -0.0988 -0.0041 -0.0169 0.0034 0.0101 0.0217 0.0146 30. (1.98343) LP ( 1) P 4 s( 71.55%)p 0.40( 28.31%)d 0.00( 0.14%) 0.0000 -0.0002 0.8456 0.0209 -0.0003 -0.0002 -0.2993 -0.0135 -0.0001 -0.1502 -0.0065 -0.0003 -0.4128 -0.0184 -0.0105 -0.0286 -0.0140 -0.0079 -0.0141 31. (0.01836) RY*( 1) P 1 s( 20.05%)p 1.41( 28.24%)d 2.58( 51.71%) 0.0000 0.0000 0.0345 0.4464 0.0040 0.0000 -0.0805 -0.4079 0.0000 0.0627 0.3226 0.0000 -0.0072 -0.0382 0.6003 -0.0798 0.0635 -0.1226 0.3624 32. (0.00786) RY*( 2) P 1 s( 0.06%)p99.99( 24.41%)d99.99( 75.53%) 0.0000 0.0000 0.0009 0.0250 0.0003 0.0000 -0.0030 -0.0351 0.0000 0.0014 0.0136 0.0000 0.0240 0.4921 -0.1715 -0.1572 -0.7431 0.0835 0.3768 33. (0.00692) RY*( 3) P 1 s( 0.23%)p98.82( 22.52%)d99.99( 77.26%) 0.0000 0.0000 0.0017 0.0477 0.0007 0.0000 -0.0212 -0.2935 0.0000 -0.0219 -0.3715 0.0000 -0.0007 -0.0101 -0.4556 0.1895 0.3269 -0.2965 0.5782 34. (0.00152) RY*( 4) P 1 s( 0.02%)p99.99( 44.47%)d99.99( 55.51%) 0.0000 0.0000 0.0005 0.0136 0.0039 0.0000 0.0039 0.0340 0.0000 -0.0043 -0.0404 0.0000 -0.0673 -0.6613 -0.1781 -0.6774 -0.1543 0.0765 0.1867 35. (0.00112) RY*( 5) P 1 s( 0.13%)p99.99( 48.46%)d99.99( 51.41%) 0.0000 0.0000 0.0009 0.0353 0.0093 0.0000 0.0492 0.4334 0.0000 0.0595 0.5392 0.0000 -0.0010 -0.0088 -0.2000 0.1596 0.2653 0.4377 0.4319 36. (0.00059) RY*( 6) P 1 s( 77.33%)p 0.03( 2.08%)d 0.27( 20.58%) 0.0000 0.0000 0.0013 0.8770 0.0644 0.0000 -0.0068 0.0913 0.0000 0.0104 -0.1090 0.0000 -0.0032 0.0210 -0.3270 0.0342 -0.0290 0.1134 -0.2899 37. (0.00002) RY*( 7) P 1 s( 1.65%)p43.02( 71.10%)d16.48( 27.24%) 38. (0.00000) RY*( 8) P 1 s( 99.82%)p 0.00( 0.17%)d 0.00( 0.01%) 39. (0.00000) RY*( 9) P 1 s( 0.28%)p99.99( 30.65%)d99.99( 69.07%) 40. (0.00000) RY*(10) P 1 s( 0.06%)p99.99( 32.49%)d99.99( 67.45%) 41. (0.02145) RY*( 1) P 2 s( 13.01%)p 2.13( 27.73%)d 4.55( 59.25%) 0.0000 0.0000 0.0323 0.3593 0.0066 0.0000 0.0559 0.3117 0.0000 0.0003 0.0000 0.0000 -0.0786 -0.4133 0.0221 0.6182 0.0126 -0.1852 -0.4189 42. (0.01091) RY*( 2) P 2 s( 0.05%)p99.99( 24.36%)d99.99( 75.60%) 0.0000 0.0000 0.0002 0.0212 0.0000 0.0000 0.0128 0.1909 0.0000 -0.0291 -0.4370 0.0000 0.0074 0.1231 -0.3906 0.2268 -0.6705 0.2128 0.2389 43. (0.00850) RY*( 3) P 2 s( 0.21%)p70.81( 14.61%)d99.99( 85.19%) 0.0000 0.0000 0.0010 0.0454 0.0006 0.0000 0.0193 0.2852 0.0000 0.0116 0.1775 0.0000 0.0096 0.1807 -0.4064 -0.2337 -0.0735 -0.7897 0.0543 44. (0.00145) RY*( 4) P 2 s( 0.03%)p99.99( 47.93%)d99.99( 52.05%) 0.0000 0.0000 0.0031 0.0151 0.0067 0.0000 -0.0235 -0.2457 0.0000 0.0627 0.6188 0.0000 -0.0198 -0.1765 -0.6406 0.0769 -0.0288 0.3167 -0.0560 45. (0.00127) RY*( 5) P 2 s( 0.04%)p99.99( 59.87%)d99.99( 40.09%) 0.0000 0.0000 0.0065 0.0144 0.0129 0.0000 -0.0602 -0.5645 0.0000 -0.0379 -0.3403 0.0000 -0.0474 -0.3962 -0.1053 -0.3203 -0.2731 -0.2259 -0.4019 46. (0.00035) RY*( 6) P 2 s( 76.54%)p 0.01( 0.88%)d 0.30( 22.58%) 0.0000 0.0000 0.0037 0.8718 0.0737 0.0000 -0.0097 0.0490 0.0000 -0.0002 -0.0064 0.0000 -0.0086 -0.0785 0.0299 -0.3770 0.0215 0.1587 0.2390 47. (0.00001) RY*( 7) P 2 s( 0.00%)p 1.00( 28.97%)d 2.45( 71.03%) 48. (0.00001) RY*( 8) P 2 s( 7.99%)p 7.64( 61.04%)d 3.88( 30.98%) 49. (0.00000) RY*( 9) P 2 s( 99.91%)p 0.00( 0.05%)d 0.00( 0.04%) 50. (0.00001) RY*(10) P 2 s( 1.85%)p21.45( 39.67%)d31.62( 58.48%) 51. (0.01899) RY*( 1) P 3 s( 18.32%)p 1.53( 28.09%)d 2.93( 53.60%) 0.0000 0.0000 0.0341 0.4266 0.0045 0.0000 -0.0365 -0.1789 0.0000 -0.0928 -0.4825 0.0000 0.0164 0.0767 -0.3921 0.0670 0.2055 0.4648 0.3457 52. (0.00835) RY*( 2) P 3 s( 0.10%)p99.99( 23.70%)d99.99( 76.20%) 0.0000 0.0000 0.0009 0.0315 0.0001 0.0000 -0.0138 -0.2014 0.0000 -0.0007 -0.0050 0.0000 -0.0219 -0.4424 0.0770 0.5825 -0.5173 -0.1056 0.3715 53. (0.00740) RY*( 3) P 3 s( 0.21%)p99.99( 21.42%)d99.99( 78.37%) 0.0000 0.0000 0.0023 0.0456 0.0008 0.0000 -0.0286 -0.3975 0.0000 0.0082 0.1802 0.0000 0.0080 0.1511 -0.0176 -0.1941 0.3227 -0.5768 0.5558 54. (0.00156) RY*( 4) P 3 s( 0.03%)p99.99( 47.03%)d99.99( 52.94%) 0.0000 0.0000 0.0021 0.0175 0.0041 0.0000 0.0027 0.0373 0.0000 0.0095 0.1013 0.0000 0.0688 0.6736 0.1510 0.6894 0.1674 -0.0124 -0.0562 55. (0.00112) RY*( 5) P 3 s( 0.13%)p99.99( 49.30%)d99.99( 50.57%) 0.0000 0.0000 0.0000 0.0339 0.0101 0.0000 0.0732 0.6518 0.0000 -0.0254 -0.2479 0.0000 -0.0038 -0.0256 0.5070 -0.0729 0.1098 -0.0007 0.4810 56. (0.00053) RY*( 6) P 3 s( 78.06%)p 0.01( 1.07%)d 0.27( 20.87%) 0.0000 0.0000 0.0019 0.8813 0.0628 0.0000 -0.0001 0.0021 0.0000 -0.0109 0.0996 0.0000 0.0057 -0.0247 0.2586 -0.0682 -0.1169 -0.2208 -0.2734 57. (0.00000) RY*( 7) P 3 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 58. (0.00001) RY*( 8) P 3 s( 0.27%)p99.99( 39.97%)d99.99( 59.75%) 59. (0.00001) RY*( 9) P 3 s( 0.41%)p99.99( 45.27%)d99.99( 54.33%) 60. (0.00001) RY*(10) P 3 s( 2.19%)p22.34( 48.86%)d22.38( 48.95%) 61. (0.02067) RY*( 1) P 4 s( 14.44%)p 1.93( 27.86%)d 4.00( 57.70%) 0.0000 0.0000 0.0328 0.3785 0.0056 0.0000 0.0629 0.3480 0.0000 0.0301 0.1595 0.0000 0.0685 0.3500 -0.2295 -0.6085 -0.2821 -0.1712 -0.2125 62. (0.01038) RY*( 2) P 4 s( 0.04%)p99.99( 25.93%)d99.99( 74.03%) 0.0000 0.0000 0.0009 0.0196 0.0000 0.0000 -0.0074 -0.1117 0.0000 0.0318 0.4846 0.0000 -0.0047 -0.1045 0.3015 0.1899 -0.7425 -0.0892 0.2326 63. (0.00794) RY*( 3) P 4 s( 0.20%)p75.72( 14.84%)d99.99( 84.96%) 0.0000 0.0000 0.0004 0.0443 0.0003 0.0000 0.0188 0.2963 0.0000 -0.0009 0.0033 0.0000 -0.0132 -0.2452 -0.3879 0.4089 0.0193 -0.7286 -0.0268 64. (0.00144) RY*( 4) P 4 s( 0.04%)p99.99( 47.37%)d99.99( 52.59%) 0.0000 0.0000 0.0034 0.0171 0.0084 0.0000 -0.0054 -0.0463 0.0000 -0.0610 -0.6095 0.0000 0.0336 0.3085 0.5521 0.0541 -0.2029 -0.3880 -0.1627 65. (0.00127) RY*( 5) P 4 s( 0.03%)p99.99( 57.11%)d99.99( 42.86%) 0.0000 0.0000 0.0070 0.0126 0.0104 0.0000 -0.0604 -0.5752 0.0000 0.0217 0.1975 0.0000 0.0527 0.4407 -0.2966 0.3004 -0.0397 -0.0393 -0.4972 66. (0.00040) RY*( 6) P 4 s( 77.85%)p 0.00( 0.16%)d 0.28( 21.99%) 0.0000 0.0000 0.0033 0.8798 0.0669 0.0000 -0.0062 0.0142 0.0000 -0.0019 0.0212 0.0000 0.0130 0.0279 0.1640 0.3375 0.2032 0.1527 0.1204 67. (0.00001) RY*( 7) P 4 s( 2.66%)p15.45( 41.09%)d21.16( 56.25%) 68. (0.00000) RY*( 8) P 4 s( 99.89%)p 0.00( 0.01%)d 0.00( 0.09%) 69. (0.00001) RY*( 9) P 4 s( 0.16%)p99.99( 29.40%)d99.99( 70.43%) 70. (0.00001) RY*(10) P 4 s( 4.32%)p14.16( 61.20%)d 7.97( 34.47%) 71. (0.00677) BD*( 1) P 1 - P 2 ( 49.87%) 0.7062* P 1 s( 7.95%)p11.41( 90.69%)d 0.17( 1.36%) 0.0000 0.0005 0.2792 -0.0393 0.0004 -0.0003 -0.6120 -0.0001 0.0002 0.1319 0.0078 0.0001 0.7175 -0.0048 -0.0619 -0.0680 0.0397 0.0501 -0.0325 ( 50.13%) -0.7080* P 2 s( 8.22%)p10.97( 90.24%)d 0.19( 1.53%) 0.0000 0.0004 0.2849 -0.0330 0.0014 0.0003 0.7774 0.0003 -0.0001 -0.5424 0.0030 -0.0002 -0.0599 -0.0154 -0.0557 -0.0824 0.0453 0.0533 -0.0230 72. (0.00407) BD*( 1) P 1 - P 3 ( 49.98%) 0.7069* P 1 s( 8.87%)p10.12( 89.74%)d 0.16( 1.40%) 0.0000 -0.0005 -0.2952 0.0388 -0.0009 0.0002 -0.1314 0.0149 -0.0003 -0.9218 0.0049 0.0000 0.1733 0.0003 0.0604 -0.0106 0.0271 0.0848 0.0480 ( 50.02%) -0.7073* P 3 s( 8.93%)p10.04( 89.63%)d 0.16( 1.44%) 0.0000 -0.0005 -0.2965 0.0373 -0.0012 0.0000 -0.5969 0.0162 0.0003 0.7281 0.0047 -0.0001 -0.0985 -0.0029 0.0479 -0.0087 0.0296 0.0941 0.0479 73. (0.00627) BD*( 1) P 1 - P 4 ( 49.91%) 0.7065* P 1 s( 8.26%)p10.95( 90.37%)d 0.17( 1.37%) 0.0000 0.0005 0.2846 -0.0394 0.0005 -0.0003 -0.6706 0.0012 0.0001 -0.1205 0.0117 -0.0001 -0.6629 0.0022 -0.0370 0.0778 -0.0291 0.0705 -0.0213 ( 50.09%) -0.7078* P 4 s( 8.48%)p10.62( 90.02%)d 0.18( 1.50%) 0.0000 0.0004 0.2891 -0.0343 0.0014 0.0003 0.7937 -0.0007 0.0000 -0.4854 0.0088 0.0002 0.1854 0.0140 -0.0262 0.0890 -0.0272 0.0745 -0.0124 74. (0.00549) BD*( 1) P 2 - P 3 ( 50.06%) 0.7075* P 2 s( 9.41%)p 9.46( 89.06%)d 0.16( 1.53%) 0.0000 0.0004 0.3046 -0.0368 0.0010 0.0002 0.4168 0.0011 0.0002 0.7911 -0.0114 -0.0002 -0.3012 -0.0146 0.0624 -0.0704 -0.0786 0.0079 0.0134 ( 49.94%) -0.7067* P 3 s( 9.19%)p 9.73( 89.42%)d 0.15( 1.39%) 0.0000 0.0005 0.3002 -0.0416 0.0001 -0.0002 -0.5212 0.0072 -0.0002 -0.2015 -0.0112 0.0001 0.7627 -0.0049 0.0659 -0.0609 -0.0766 -0.0021 0.0006 75. (0.00249) BD*( 1) P 2 - P 4 ( 49.99%) 0.7070* P 2 s( 12.24%)p 7.04( 86.24%)d 0.12( 1.52%) 0.0000 0.0005 0.3469 -0.0454 -0.0003 0.0001 -0.3654 0.0239 0.0000 -0.2514 0.0080 -0.0003 -0.8155 0.0003 -0.0027 0.0020 0.0365 -0.0087 0.1172 ( 50.01%) -0.7072* P 4 s( 12.18%)p 7.09( 86.35%)d 0.12( 1.47%) 0.0000 0.0005 0.3458 -0.0466 -0.0005 0.0001 -0.2868 0.0230 0.0001 0.0732 0.0036 0.0003 0.8805 -0.0054 0.0005 0.0177 0.0403 -0.0083 0.1129 76. (0.00631) BD*( 1) P 3 - P 4 ( 49.93%) 0.7066* P 3 s( 8.01%)p11.31( 90.59%)d 0.18( 1.40%) 0.0000 0.0005 0.2805 -0.0379 0.0005 -0.0002 -0.5731 0.0045 -0.0003 -0.4390 -0.0084 -0.0001 -0.6201 0.0050 0.0873 0.0304 0.0519 -0.0225 -0.0477 ( 50.07%) -0.7076* P 4 s( 8.17%)p11.06( 90.33%)d 0.18( 1.50%) 0.0000 0.0005 0.2838 -0.0343 0.0012 0.0002 0.4254 0.0036 0.0002 0.8487 -0.0023 0.0001 -0.0439 0.0134 0.0869 0.0406 0.0626 -0.0145 -0.0406 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 63.7 154.4 41.4 167.1 24.4 94.6 325.3 23.5 2. BD ( 1) P 1 - P 3 98.8 105.8 100.6 82.8 22.8 83.8 308.4 22.5 3. BD ( 1) P 1 - P 4 118.7 166.3 134.2 189.2 23.9 77.8 329.0 23.1 4. BD ( 1) P 2 - P 3 127.4 46.2 109.7 61.8 22.3 36.3 202.5 23.1 5. BD ( 1) P 2 - P 4 168.7 256.6 152.8 215.5 20.0 17.4 163.7 20.2 6. BD ( 1) P 3 - P 4 109.1 231.9 130.4 218.2 24.3 91.8 63.1 23.7 28. LP ( 1) P 2 -- -- 29.5 179.8 -- -- -- -- 29. LP ( 1) P 3 -- -- 101.3 70.7 -- -- -- -- 30. LP ( 1) P 4 -- -- 140.9 206.6 -- -- -- -- 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 / 51. RY*( 1) P 3 0.83 0.92 0.025 1. BD ( 1) P 1 - P 2 / 52. RY*( 2) P 3 2.70 1.08 0.048 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 1.16 0.94 0.029 1. BD ( 1) P 1 - P 2 / 62. RY*( 2) P 4 2.79 1.07 0.049 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.94 0.62 0.022 1. BD ( 1) P 1 - P 2 / 73. BD*( 1) P 1 - P 4 1.76 0.62 0.030 1. BD ( 1) P 1 - P 2 / 74. BD*( 1) P 2 - P 3 0.65 0.64 0.018 2. BD ( 1) P 1 - P 3 / 41. RY*( 1) P 2 0.84 0.96 0.025 2. BD ( 1) P 1 - P 3 / 43. RY*( 3) P 2 2.53 1.13 0.048 2. BD ( 1) P 1 - P 3 / 61. RY*( 1) P 4 0.73 0.95 0.024 2. BD ( 1) P 1 - P 3 / 63. RY*( 3) P 4 2.47 1.13 0.047 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 1.00 0.63 0.022 2. BD ( 1) P 1 - P 3 / 73. BD*( 1) P 1 - P 4 0.72 0.63 0.019 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 0.65 0.65 0.018 2. BD ( 1) P 1 - P 3 / 76. BD*( 1) P 3 - P 4 0.74 0.63 0.019 3. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 1.16 0.95 0.030 3. BD ( 1) P 1 - P 4 / 42. RY*( 2) P 2 2.10 1.08 0.043 3. BD ( 1) P 1 - P 4 / 43. RY*( 3) P 2 1.05 1.12 0.031 3. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.73 0.93 0.023 3. BD ( 1) P 1 - P 4 / 52. RY*( 2) P 3 0.91 1.08 0.028 3. BD ( 1) P 1 - P 4 / 53. RY*( 3) P 3 1.65 1.09 0.038 3. BD ( 1) P 1 - P 4 / 71. BD*( 1) P 1 - P 2 1.78 0.62 0.030 3. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.68 0.63 0.019 3. BD ( 1) P 1 - P 4 / 76. BD*( 1) P 3 - P 4 0.72 0.62 0.019 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 0.66 0.94 0.022 4. BD ( 1) P 2 - P 3 / 32. RY*( 2) P 1 1.29 1.10 0.034 4. BD ( 1) P 2 - P 3 / 33. RY*( 3) P 1 1.02 1.11 0.030 4. BD ( 1) P 2 - P 3 / 61. RY*( 1) P 4 1.05 0.97 0.028 4. BD ( 1) P 2 - P 3 / 62. RY*( 2) P 4 2.15 1.09 0.043 4. BD ( 1) P 2 - P 3 / 63. RY*( 3) P 4 0.70 1.14 0.025 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 0.61 0.64 0.018 4. BD ( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 0.56 0.65 0.017 4. BD ( 1) P 2 - P 3 / 76. BD*( 1) P 3 - P 4 1.56 0.64 0.028 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 0.52 1.00 0.020 5. BD ( 1) P 2 - P 4 / 33. RY*( 3) P 1 1.68 1.17 0.040 5. BD ( 1) P 2 - P 4 / 51. RY*( 1) P 3 0.59 1.00 0.022 5. BD ( 1) P 2 - P 4 / 53. RY*( 3) P 3 1.53 1.17 0.038 5. BD ( 1) P 2 - P 4 / 76. BD*( 1) P 3 - P 4 0.56 0.70 0.018 6. BD ( 1) P 3 - P 4 / 31. RY*( 1) P 1 0.72 0.91 0.023 6. BD ( 1) P 3 - P 4 / 32. RY*( 2) P 1 2.33 1.08 0.045 6. BD ( 1) P 3 - P 4 / 41. RY*( 1) P 2 1.34 0.95 0.032 6. BD ( 1) P 3 - P 4 / 42. RY*( 2) P 2 3.06 1.07 0.051 6. BD ( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 0.69 0.62 0.019 6. BD ( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 0.71 0.62 0.019 6. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 1.64 0.64 0.029 6. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 0.70 0.69 0.020 13. CR ( 2) P 2 / 31. RY*( 1) P 1 0.50 7.39 0.055 13. CR ( 2) P 2 / 51. RY*( 1) P 3 0.52 7.39 0.055 13. CR ( 2) P 2 / 61. RY*( 1) P 4 0.53 7.41 0.056 23. CR ( 2) P 4 / 41. RY*( 1) P 2 0.51 7.42 0.055 23. CR ( 2) P 4 / 45. RY*( 5) P 2 0.53 7.45 0.056 27. LP ( 1) P 1 / 41. RY*( 1) P 2 1.07 1.02 0.030 27. LP ( 1) P 1 / 51. RY*( 1) P 3 1.05 0.99 0.029 27. LP ( 1) P 1 / 61. RY*( 1) P 4 1.07 1.01 0.029 28. LP ( 1) P 2 / 31. RY*( 1) P 1 1.30 0.97 0.032 28. LP ( 1) P 2 / 51. RY*( 1) P 3 1.42 0.98 0.033 28. LP ( 1) P 2 / 61. RY*( 1) P 4 1.71 1.00 0.037 29. LP ( 1) P 3 / 31. RY*( 1) P 1 1.09 0.98 0.029 29. LP ( 1) P 3 / 41. RY*( 1) P 2 1.23 1.02 0.032 29. LP ( 1) P 3 / 61. RY*( 1) P 4 1.12 1.01 0.030 30. LP ( 1) P 4 / 31. RY*( 1) P 1 1.24 0.98 0.031 30. LP ( 1) P 4 / 41. RY*( 1) P 2 1.64 1.01 0.036 30. LP ( 1) P 4 / 51. RY*( 1) P 3 1.25 0.98 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.97668 -0.49789 62(v),52(v),73(g),61(v) 72(g),51(v),74(g) 2. BD ( 1) P 1 - P 3 1.98033 -0.50795 43(v),63(v),71(g),41(v) 76(g),61(v),73(g),74(g) 3. BD ( 1) P 1 - P 4 1.97754 -0.50167 42(v),71(g),53(v),41(v) 43(v),52(v),51(v),76(g) 72(g) 4. BD ( 1) P 2 - P 3 1.97926 -0.52236 62(v),76(g),32(v),61(v) 33(v),63(v),31(v),71(g) 72(g) 5. BD ( 1) P 2 - P 4 1.98491 -0.58094 33(v),53(v),51(v),76(g) 31(v) 6. BD ( 1) P 3 - P 4 1.97694 -0.49826 42(v),32(v),74(g),41(v) 73(g),31(v),75(g),72(g) 7. CR ( 1) P 1 2.00000 -76.48663 8. CR ( 2) P 1 1.99927 -6.96036 9. CR ( 3) P 1 1.99984 -4.72658 10. CR ( 4) P 1 1.99987 -4.72596 11. CR ( 5) P 1 1.99994 -4.72519 12. CR ( 1) P 2 2.00000 -76.44026 13. CR ( 2) P 2 1.99916 -6.96923 61(v),51(v),31(v) 14. CR ( 3) P 2 1.99987 -4.72138 15. CR ( 4) P 2 1.99991 -4.72083 16. CR ( 5) P 2 1.99977 -4.72092 17. CR ( 1) P 3 2.00000 -76.47640 18. CR ( 2) P 3 1.99925 -6.96229 19. CR ( 3) P 3 1.99991 -4.72482 20. CR ( 4) P 3 1.99979 -4.72541 21. CR ( 5) P 3 1.99993 -4.72404 22. CR ( 1) P 4 2.00000 -76.44692 23. CR ( 2) P 4 1.99918 -6.96995 45(v),41(v),31(v) 24. CR ( 3) P 4 1.99987 -4.72259 25. CR ( 4) P 4 1.99990 -4.72216 26. CR ( 5) P 4 1.99980 -4.72177 27. LP ( 1) P 1 1.98577 -0.56902 41(v),61(v),51(v) 28. LP ( 1) P 2 1.98286 -0.55694 61(v),51(v),31(v) 29. LP ( 1) P 3 1.98518 -0.56634 41(v),61(v),31(v) 30. LP ( 1) P 4 1.98343 -0.56030 41(v),51(v),31(v) 31. RY*( 1) P 1 0.01836 0.41591 32. RY*( 2) P 1 0.00786 0.57736 33. RY*( 3) P 1 0.00692 0.58507 34. RY*( 4) P 1 0.00152 0.54017 35. RY*( 5) P 1 0.00112 0.51547 36. RY*( 6) P 1 0.00059 0.74395 37. RY*( 7) P 1 0.00002 0.51687 38. RY*( 8) P 1 0.00000 3.36936 39. RY*( 9) P 1 0.00000 0.77626 40. RY*( 10) P 1 0.00000 0.76295 41. RY*( 1) P 2 0.02145 0.45015 42. RY*( 2) P 2 0.01091 0.57597 43. RY*( 3) P 2 0.00850 0.61859 44. RY*( 4) P 2 0.00145 0.51451 45. RY*( 5) P 2 0.00127 0.47642 46. RY*( 6) P 2 0.00035 0.82888 47. RY*( 7) P 2 0.00001 0.79722 48. RY*( 8) P 2 0.00001 0.52884 49. RY*( 9) P 2 0.00000 3.34952 50. RY*( 10) P 2 0.00001 0.71794 51. RY*( 1) P 3 0.01899 0.42385 52. RY*( 2) P 3 0.00835 0.58004 53. RY*( 3) P 3 0.00740 0.58938 54. RY*( 4) P 3 0.00156 0.53068 55. RY*( 5) P 3 0.00112 0.51078 56. RY*( 6) P 3 0.00053 0.76311 57. RY*( 7) P 3 0.00000 3.37627 58. RY*( 8) P 3 0.00001 0.71822 59. RY*( 9) P 3 0.00001 0.68531 60. RY*( 10) P 3 0.00001 0.64072 61. RY*( 1) P 4 0.02067 0.44293 62. RY*( 2) P 4 0.01038 0.56973 63. RY*( 3) P 4 0.00794 0.61793 64. RY*( 4) P 4 0.00144 0.51909 65. RY*( 5) P 4 0.00127 0.48818 66. RY*( 6) P 4 0.00040 0.81164 67. RY*( 7) P 4 0.00001 0.69651 68. RY*( 8) P 4 0.00000 3.36363 69. RY*( 9) P 4 0.00001 0.79947 70. RY*( 10) P 4 0.00001 0.54360 71. BD*( 1) P 1 - P 2 0.00677 0.11979 72. BD*( 1) P 1 - P 3 0.00407 0.12585 73. BD*( 1) P 1 - P 4 0.00627 0.12220 74. BD*( 1) P 2 - P 3 0.00549 0.14196 75. BD*( 1) P 2 - P 4 0.00249 0.19426 76. BD*( 1) P 3 - P 4 0.00631 0.12034 ------------------------------- Total Lewis 59.80813 ( 99.6802%) Valence non-Lewis 0.03141 ( 0.0524%) Rydberg non-Lewis 0.16045 ( 0.2674%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.171331404 -0.005729058 -0.025749430 2 15 0.082255928 0.123605414 -0.207092045 3 15 0.034678223 0.103831278 0.155569565 4 15 0.054397254 -0.221707634 0.077271909 ------------------------------------------------------------------- Cartesian Forces: Max 0.221707634 RMS 0.125582458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145018765 RMS 0.084865149 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 0.34604 R2 0.00000 0.34784 R3 0.00000 0.00000 0.34775 R4 0.00000 0.00000 0.00000 0.39057 R5 0.00000 0.00000 0.00000 0.00000 0.52035 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 0.34766 D1 0.00000 0.02908 ITU= 0 Eigenvalues --- 0.32506 0.34649 0.34770 0.34780 0.38671 Eigenvalues --- 0.47288 RFO step: Lambda=-9.82025714D-02 EMin= 3.25057700D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.05886424 RMS(Int)= 0.00029596 Iteration 2 RMS(Cart)= 0.00017532 RMS(Int)= 0.00021854 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77923 0.06929 0.00000 0.10256 0.10250 3.88173 R2 3.77626 0.07093 0.00000 0.11250 0.11256 3.88882 R3 3.77642 0.07256 0.00000 0.10745 0.10739 3.88380 R4 3.71155 0.09335 0.00000 0.12706 0.12700 3.83855 R5 3.56166 0.14502 0.00000 0.16894 0.16913 3.73079 R6 3.77657 0.06989 0.00000 0.10291 0.10284 3.87941 D1 -1.15858 -0.02623 0.00000 -0.02421 -0.02368 -1.18226 Item Value Threshold Converged? Maximum Force 0.145019 0.000450 NO RMS Force 0.084865 0.000300 NO Maximum Displacement 0.076457 0.001800 NO RMS Displacement 0.058890 0.001200 NO Predicted change in Energy=-4.860433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.250860 0.319625 -0.032507 2 15 0 2.068033 0.790670 -0.866427 3 15 0 1.767883 1.099569 1.118659 4 15 0 1.949155 -0.782872 0.319950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.054124 0.000000 3 P 2.057876 2.031274 0.000000 4 P 2.055220 1.974249 2.052895 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 1.026078 -0.744893 0.067690 2 15 0 -0.656123 -0.069084 1.033562 3 15 0 0.370808 1.189266 -0.186292 4 15 0 -0.740763 -0.375289 -0.914959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0192833 3.9658184 3.8083232 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 350.6781729532 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= 6.79D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_P4_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999503 -0.016709 -0.003757 -0.026480 Ang= -3.61 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=5219381. 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) = -1365.39030214 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0024 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 -0.112048465 -0.003632456 -0.015833318 2 15 0.053690338 0.074473238 -0.128901223 3 15 0.022171112 0.068051361 0.099641574 4 15 0.036187015 -0.138892144 0.045092967 ------------------------------------------------------------------- Cartesian Forces: Max 0.138892144 RMS 0.079345280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086573660 RMS 0.053118090 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.40D-02 DEPred=-4.86D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0289D-01 Trust test= 1.11D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33281 R2 -0.01423 0.33254 R3 -0.01259 -0.01349 0.33598 R4 -0.01581 -0.01690 -0.01461 0.37255 R5 -0.03106 -0.03335 -0.02928 -0.03656 0.44776 R6 -0.01338 -0.01440 -0.01274 -0.01601 -0.03143 D1 -0.01110 -0.01246 -0.01244 -0.01703 -0.02852 R6 D1 R6 0.33413 D1 -0.01116 0.03570 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09288984 RMS(Int)= 0.05527540 Iteration 2 RMS(Cart)= 0.03708442 RMS(Int)= 0.00127273 Iteration 3 RMS(Cart)= 0.00030520 RMS(Int)= 0.00121074 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00121074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88173 0.04651 0.20500 0.00000 0.20467 4.08640 R2 3.88882 0.04538 0.22512 0.00000 0.22546 4.11428 R3 3.88380 0.04712 0.21477 0.00000 0.21443 4.09824 R4 3.83855 0.05855 0.25400 0.00000 0.25366 4.09221 R5 3.73079 0.08657 0.33826 0.00000 0.33928 4.07006 R6 3.87941 0.04697 0.20568 0.00000 0.20535 4.08476 D1 -1.18226 -0.01338 -0.04735 0.00000 -0.04441 -1.22667 Item Value Threshold Converged? Maximum Force 0.086574 0.000450 NO RMS Force 0.053118 0.000300 NO Maximum Displacement 0.152177 0.001800 NO RMS Displacement 0.117590 0.001200 NO Predicted change in Energy=-3.450947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.191725 0.314577 -0.053274 2 15 0 2.088315 0.844087 -0.946956 3 15 0 1.790489 1.130832 1.178719 4 15 0 1.965403 -0.862504 0.361185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.162430 0.000000 3 P 2.177183 2.165506 0.000000 4 P 2.168693 2.153785 2.161561 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 1.140907 0.637893 -0.252562 2 15 0 0.142371 -0.732756 1.089209 3 15 0 -0.978825 0.881667 0.180377 4 15 0 -0.304452 -0.786804 -1.017025 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5034128 3.4791413 3.4620162 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 329.9969172858 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= 9.18D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_P4_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.832516 -0.118486 -0.116335 -0.528530 Ang= -67.28 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=5219381. 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) = -1365.43826964 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0031 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 -0.026408680 -0.000500842 -0.001478948 2 15 0.013872766 0.013799674 -0.026187529 3 15 0.003528457 0.016927749 0.021284849 4 15 0.009007457 -0.030226581 0.006381629 ------------------------------------------------------------------- Cartesian Forces: Max 0.030226581 RMS 0.017214521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015159587 RMS 0.011364140 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32894 R2 -0.01895 0.32683 R3 -0.01747 -0.01938 0.32993 R4 -0.02392 -0.02653 -0.02444 0.35710 R5 -0.04861 -0.05389 -0.05008 -0.06807 0.38629 R6 -0.01726 -0.01914 -0.01764 -0.02415 -0.04907 D1 -0.00586 -0.00641 -0.00637 -0.00818 -0.01209 R6 D1 R6 0.33022 D1 -0.00589 0.03157 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18142 0.32955 0.34659 0.34772 0.37729 Eigenvalues --- 0.41719 RFO step: Lambda=-2.53200737D-04 EMin= 1.81423138D-01 Quartic linear search produced a step of 0.41725. Iteration 1 RMS(Cart)= 0.04862406 RMS(Int)= 0.00038651 Iteration 2 RMS(Cart)= 0.00004138 RMS(Int)= 0.00038376 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08640 0.01305 0.08540 0.01460 0.09990 4.18630 R2 4.11428 0.00839 0.09407 -0.00363 0.09055 4.20483 R3 4.09824 0.01084 0.08947 0.00561 0.09498 4.19321 R4 4.09221 0.01178 0.10584 -0.00110 0.10464 4.19685 R5 4.07006 0.01516 0.14156 -0.01256 0.12932 4.19939 R6 4.08476 0.01330 0.08568 0.01508 0.10066 4.18542 D1 -1.22667 -0.00058 -0.01853 0.00867 -0.00892 -1.23560 Item Value Threshold Converged? Maximum Force 0.015160 0.000450 NO RMS Force 0.011364 0.000300 NO Maximum Displacement 0.065474 0.001800 NO RMS Displacement 0.048627 0.001200 NO Predicted change in Energy=-1.711838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.163843 0.312829 -0.057070 2 15 0 2.101929 0.863009 -0.978292 3 15 0 1.796487 1.148305 1.202902 4 15 0 1.973673 -0.897151 0.372134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.215293 0.000000 3 P 2.225101 2.220877 0.000000 4 P 2.218953 2.222220 2.214828 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 0.849367 -0.705421 -0.793188 2 15 0 0.708427 0.924165 0.700837 3 15 0 -0.932225 0.627351 -0.766288 4 15 0 -0.625569 -0.846095 0.858638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3258508 3.3106471 3.2996885 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 321.8637194027 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= 1.00D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_P4_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.691590 0.685012 -0.201983 0.107999 Ang= 92.49 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=5219381. 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) = -1365.44180372 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000860137 0.000362845 0.001518822 2 15 0.000608589 -0.000691817 0.001108247 3 15 -0.001404421 0.000105783 -0.001428846 4 15 -0.000064304 0.000223189 -0.001198223 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518822 RMS 0.000947382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866843 RMS 0.001020023 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= -3.53D-03 DEPred=-1.71D-03 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 8.4853D-01 7.6536D-01 Trust test= 2.06D+00 RLast= 2.55D-01 DXMaxT set to 7.65D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31739 R2 -0.02592 0.32303 R3 -0.02756 -0.02539 0.32114 R4 -0.03508 -0.03315 -0.03417 0.34636 R5 -0.06121 -0.06109 -0.06101 -0.08012 0.37295 R6 -0.02904 -0.02625 -0.02793 -0.03553 -0.06193 D1 0.00039 -0.00190 -0.00078 -0.00195 -0.00453 R6 D1 R6 0.31822 D1 0.00045 0.02959 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12102 0.33009 0.34658 0.34762 0.37728 Eigenvalues --- 0.41809 RFO step: Lambda=-1.91095140D-05 EMin= 1.21018912D-01 Quartic linear search produced a step of -0.03579. Iteration 1 RMS(Cart)= 0.00326390 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18630 0.00082 -0.00358 0.00352 -0.00005 4.18624 R2 4.20483 -0.00187 -0.00324 -0.00477 -0.00801 4.19682 R3 4.19321 -0.00034 -0.00340 0.00007 -0.00333 4.18989 R4 4.19685 -0.00079 -0.00375 -0.00104 -0.00478 4.19207 R5 4.19939 -0.00105 -0.00463 -0.00167 -0.00630 4.19309 R6 4.18542 0.00093 -0.00360 0.00384 0.00024 4.18566 D1 -1.23560 0.00064 0.00032 0.00182 0.00214 -1.23346 Item Value Threshold Converged? Maximum Force 0.001867 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.004050 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-1.345293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.164804 0.313164 -0.054926 2 15 0 2.102978 0.861829 -0.976797 3 15 0 1.794614 1.148671 1.201204 4 15 0 1.973536 -0.896672 0.370193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.215265 0.000000 3 P 2.220860 2.218345 0.000000 4 P 2.217192 2.218888 2.214954 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 0.865879 -0.685622 -0.790528 2 15 0 0.679362 0.953187 0.688295 3 15 0 -0.953048 0.588447 -0.768845 4 15 0 -0.592194 -0.856012 0.871077 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3256267 3.3171042 3.3109876 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 322.1478164916 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= 1.00D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_P4_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.005252 -0.002353 -0.016174 Ang= 1.97 deg. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44182320 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000032566 0.000216029 0.000790884 2 15 0.000573198 -0.000150996 0.000150714 3 15 -0.000704278 0.000362849 -0.000397403 4 15 0.000163645 -0.000427882 -0.000544195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790884 RMS 0.000441485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867824 RMS 0.000540379 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.95D-05 DEPred=-1.35D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 1.2872D+00 3.5810D-02 Trust test= 1.45D+00 RLast= 1.19D-02 DXMaxT set to 7.65D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29302 R2 0.02253 0.24741 R3 -0.02262 -0.02425 0.32593 R4 -0.01820 -0.05279 -0.03023 0.34401 R5 -0.03075 -0.10612 -0.05894 -0.09078 0.34651 R6 -0.05642 0.02766 -0.02265 -0.01692 -0.02809 D1 0.00004 -0.01075 -0.00574 -0.00812 -0.01131 R6 D1 R6 0.28748 D1 0.00030 0.03390 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11711 0.19934 0.34519 0.34680 0.37531 Eigenvalues --- 0.41816 RFO step: Lambda=-4.97897330D-06 EMin= 1.17105887D-01 Quartic linear search produced a step of 0.60228. Iteration 1 RMS(Cart)= 0.00288722 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18624 0.00067 -0.00003 0.00306 0.00303 4.18927 R2 4.19682 -0.00087 -0.00483 -0.00081 -0.00564 4.19117 R3 4.18989 0.00005 -0.00200 0.00166 -0.00035 4.18954 R4 4.19207 -0.00022 -0.00288 0.00109 -0.00179 4.19028 R5 4.19309 -0.00032 -0.00379 0.00110 -0.00269 4.19040 R6 4.18566 0.00075 0.00014 0.00326 0.00340 4.18906 D1 -1.23346 0.00035 0.00129 0.00074 0.00203 -1.23143 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.004034 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-5.815479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.164919 0.313512 -0.052792 2 15 0 2.104497 0.861138 -0.976181 3 15 0 1.792807 1.149593 1.200170 4 15 0 1.973708 -0.897251 0.368477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.216868 0.000000 3 P 2.217874 2.217399 0.000000 4 P 2.217009 2.217462 2.216756 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 0.860603 -0.675923 -0.803805 2 15 0 0.658810 1.015767 0.614633 3 15 0 -1.015706 0.505232 -0.746326 4 15 0 -0.503707 -0.845077 0.935498 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3203117 3.3189757 3.3176034 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 322.1992524755 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= 1.00D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_P4_optif_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999148 0.021598 -0.024059 -0.025650 Ang= 4.73 deg. Keep R1 ints in memory in canonical form, NReq=5219381. 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) = -1365.44182944 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 -0.000203101 0.000063419 0.000111094 2 15 0.000172918 0.000040131 -0.000118090 3 15 -0.000097846 0.000168759 0.000065485 4 15 0.000128029 -0.000272309 -0.000058489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272309 RMS 0.000141237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210775 RMS 0.000124753 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.25D-06 DEPred=-5.82D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-03 DXNew= 1.2872D+00 2.4611D-02 Trust test= 1.07D+00 RLast= 8.20D-03 DXMaxT set to 7.65D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26987 R2 0.03535 0.24259 R3 -0.03577 -0.01330 0.32247 R4 -0.02371 -0.04809 -0.03048 0.34403 R5 -0.02809 -0.10685 -0.05611 -0.08993 0.34705 R6 -0.08188 0.04229 -0.03681 -0.02259 -0.02487 D1 0.00952 -0.01746 -0.00474 -0.00786 -0.01043 R6 D1 R6 0.25946 D1 0.01016 0.03744 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.11958 0.14614 0.34607 0.34680 0.37511 Eigenvalues --- 0.41835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.89904497D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18421 -0.18421 Iteration 1 RMS(Cart)= 0.00069043 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18927 0.00018 0.00056 0.00083 0.00138 4.19066 R2 4.19117 -0.00009 -0.00104 0.00047 -0.00057 4.19061 R3 4.18954 0.00013 -0.00006 0.00087 0.00080 4.19034 R4 4.19028 0.00003 -0.00033 0.00071 0.00038 4.19066 R5 4.19040 0.00002 -0.00050 0.00082 0.00032 4.19072 R6 4.18906 0.00021 0.00063 0.00089 0.00151 4.19057 D1 -1.23143 0.00007 0.00037 0.00004 0.00042 -1.23102 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-3.874678D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2169 -DE/DX = 0.0002 ! ! R2 R(1,3) 2.2179 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.217 -DE/DX = 0.0001 ! ! R4 R(2,3) 2.2174 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2175 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2168 -DE/DX = 0.0002 ! ! D1 D(2,1,3,4) -70.5559 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.164919 0.313512 -0.052792 2 15 0 2.104497 0.861138 -0.976181 3 15 0 1.792807 1.149593 1.200170 4 15 0 1.973708 -0.897251 0.368477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.216868 0.000000 3 P 2.217874 2.217399 0.000000 4 P 2.217009 2.217462 2.216756 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 0.860603 -0.675923 -0.803805 2 15 0 0.658810 1.015767 0.614633 3 15 0 -1.015706 0.505232 -0.746326 4 15 0 -0.503707 -0.845077 0.935498 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3203117 3.3189757 3.3176034 ********************************************************************** 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 -- -77.10796 -77.10795 -77.10794 -77.10792 -6.58087 Alpha occ. eigenvalues -- -6.58078 -6.58078 -6.58077 -4.74228 -4.74186 Alpha occ. eigenvalues -- -4.74185 -4.74184 -4.74055 -4.74055 -4.74052 Alpha occ. eigenvalues -- -4.74051 -4.74051 -4.74042 -4.74042 -4.74041 Alpha occ. eigenvalues -- -0.81559 -0.54756 -0.54744 -0.54730 -0.35092 Alpha occ. eigenvalues -- -0.30070 -0.30068 -0.30063 -0.27223 -0.27201 Alpha virt. eigenvalues -- -0.03760 -0.03756 -0.03753 -0.02562 -0.02553 Alpha virt. eigenvalues -- -0.02545 0.19697 0.23541 0.26357 0.26363 Alpha virt. eigenvalues -- 0.26369 0.26485 0.26507 0.30728 0.30733 Alpha virt. eigenvalues -- 0.30738 0.38551 0.38554 0.38556 0.43963 Alpha virt. eigenvalues -- 0.43968 0.43979 0.52762 0.52766 0.52771 Alpha virt. eigenvalues -- 0.54644 0.54651 0.71589 0.71597 0.71603 Alpha virt. eigenvalues -- 0.73738 0.73754 0.73768 0.77448 0.81518 Alpha virt. eigenvalues -- 0.81546 1.05664 1.05686 1.05705 1.08521 Alpha virt. eigenvalues -- 1.08537 1.08553 3.25693 3.42190 3.42207 Alpha virt. eigenvalues -- 3.42225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.10796 -77.10795 -77.10794 -77.10792 -6.58087 1 1 P 1S -0.27676 0.72033 -0.51879 0.35762 -0.13832 2 2S -0.00393 0.01022 -0.00736 0.00508 0.51648 3 2PX 0.00003 -0.00005 0.00004 -0.00002 -0.00265 4 2PY -0.00002 0.00005 -0.00002 0.00002 0.00208 5 2PZ -0.00001 0.00006 -0.00004 0.00001 0.00247 6 3S 0.00761 -0.01969 0.01410 -0.00956 0.04090 7 3PX -0.00019 0.00013 -0.00011 -0.00007 -0.00037 8 3PY 0.00010 -0.00020 -0.00005 0.00001 0.00028 9 3PZ -0.00001 -0.00020 0.00011 0.00010 0.00037 10 4S -0.00200 0.00453 -0.00270 0.00088 -0.00688 11 4PX 0.00052 -0.00042 0.00043 0.00002 0.00081 12 4PY -0.00026 0.00061 0.00006 0.00012 -0.00056 13 4PZ 0.00002 0.00063 -0.00040 -0.00011 -0.00088 14 5XX -0.00250 0.00674 -0.00484 0.00342 -0.01025 15 5YY -0.00257 0.00668 -0.00491 0.00339 -0.01016 16 5ZZ -0.00261 0.00669 -0.00483 0.00344 -0.01020 17 5XY -0.00006 0.00001 0.00003 -0.00002 0.00024 18 5XZ 0.00000 0.00001 -0.00004 -0.00007 0.00025 19 5YZ -0.00001 -0.00006 -0.00005 0.00002 -0.00021 20 2 P 1S -0.24917 -0.68739 -0.56861 0.36687 -0.13758 21 2S -0.00353 -0.00975 -0.00807 0.00521 0.51373 22 2PX 0.00003 0.00004 0.00004 -0.00001 -0.00202 23 2PY 0.00002 0.00007 0.00005 -0.00002 -0.00311 24 2PZ 0.00002 0.00004 0.00002 -0.00002 -0.00189 25 3S 0.00685 0.01880 0.01546 -0.00982 0.04068 26 3PX -0.00017 -0.00007 -0.00011 -0.00006 -0.00028 27 3PY -0.00003 -0.00024 -0.00013 -0.00011 -0.00045 28 3PZ -0.00011 -0.00018 0.00005 0.00001 -0.00024 29 4S -0.00182 -0.00439 -0.00301 0.00094 -0.00680 30 4PX 0.00047 0.00025 0.00040 0.00002 0.00061 31 4PY 0.00007 0.00075 0.00050 0.00008 0.00105 32 4PZ 0.00030 0.00054 -0.00005 -0.00015 0.00047 33 5XX -0.00226 -0.00643 -0.00531 0.00349 -0.01010 34 5YY -0.00235 -0.00637 -0.00530 0.00354 -0.01027 35 5ZZ -0.00230 -0.00638 -0.00536 0.00347 -0.01009 36 5XY 0.00003 0.00000 0.00004 0.00006 -0.00025 37 5XZ 0.00007 0.00000 -0.00002 0.00001 -0.00017 38 5YZ 0.00000 0.00006 -0.00005 0.00002 -0.00025 39 3 P 1S 0.92057 0.02906 -0.25989 0.27690 -0.14666 40 2S 0.01306 0.00041 -0.00369 0.00393 0.54764 41 2PX 0.00009 0.00000 -0.00001 0.00002 0.00331 42 2PY -0.00004 0.00001 0.00002 0.00000 -0.00164 43 2PZ 0.00006 0.00001 -0.00002 0.00001 0.00243 44 3S -0.02514 -0.00079 0.00702 -0.00736 0.04337 45 3PX -0.00027 0.00001 -0.00009 0.00007 0.00049 46 3PY 0.00012 -0.00011 -0.00008 -0.00008 -0.00026 47 3PZ -0.00018 -0.00010 0.00007 0.00011 0.00038 48 4S 0.00559 0.00015 -0.00106 0.00037 -0.00783 49 4PX 0.00089 -0.00003 0.00015 0.00001 -0.00112 50 4PY -0.00040 0.00030 0.00026 0.00012 0.00064 51 4PZ 0.00059 0.00028 -0.00027 -0.00015 -0.00092 52 5XX 0.00855 0.00029 -0.00253 0.00266 -0.01093 53 5YY 0.00859 0.00030 -0.00242 0.00265 -0.01066 54 5ZZ 0.00859 0.00023 -0.00241 0.00268 -0.01075 55 5XY 0.00002 -0.00007 0.00001 -0.00003 0.00019 56 5XZ -0.00003 -0.00005 -0.00002 0.00005 -0.00028 57 5YZ 0.00000 -0.00001 -0.00005 -0.00005 0.00013 58 4 P 1S -0.07981 -0.01666 0.57662 0.80831 -0.12471 59 2S -0.00113 -0.00024 0.00818 0.01147 0.46565 60 2PX 0.00001 0.00000 0.00003 0.00003 0.00140 61 2PY -0.00001 0.00001 0.00005 0.00005 0.00235 62 2PZ 0.00001 0.00001 -0.00005 -0.00006 -0.00261 63 3S 0.00222 0.00046 -0.01586 -0.02189 0.03687 64 3PX -0.00010 0.00002 -0.00016 -0.00002 0.00018 65 3PY 0.00008 -0.00010 -0.00022 -0.00005 0.00028 66 3PZ -0.00010 -0.00011 0.00023 0.00006 -0.00031 67 4S -0.00075 -0.00014 0.00425 0.00374 -0.00534 68 4PX 0.00030 -0.00005 0.00045 0.00019 -0.00039 69 4PY -0.00019 0.00029 0.00060 0.00037 -0.00054 70 4PZ 0.00026 0.00029 -0.00063 -0.00041 0.00059 71 5XX -0.00077 -0.00014 0.00534 0.00760 -0.00914 72 5YY -0.00072 -0.00022 0.00532 0.00761 -0.00930 73 5ZZ -0.00069 -0.00009 0.00532 0.00761 -0.00936 74 5XY -0.00004 -0.00004 -0.00004 0.00002 -0.00016 75 5XZ 0.00005 -0.00004 0.00004 -0.00002 0.00018 76 5YZ -0.00006 0.00001 0.00004 -0.00003 0.00032 6 7 8 9 10 O O O O O Eigenvalues -- -6.58078 -6.58078 -6.58077 -4.74228 -4.74186 1 1 P 1S 0.11776 0.18820 0.08179 0.00129 -0.00095 2 2S -0.43981 -0.70290 -0.30548 -0.00465 0.00375 3 2PX 0.00212 0.00350 0.00148 -0.31613 0.21532 4 2PY -0.00170 -0.00269 -0.00125 0.24805 -0.19313 5 2PZ -0.00208 -0.00322 -0.00137 0.29341 -0.27120 6 3S -0.03491 -0.05580 -0.02425 0.00364 -0.00009 7 3PX 0.00097 0.00098 0.00063 -0.00874 0.00736 8 3PY -0.00058 -0.00108 -0.00008 0.00685 -0.00600 9 3PZ -0.00039 -0.00119 -0.00069 0.00813 -0.00752 10 4S 0.01310 0.02140 0.00972 0.00035 -0.00053 11 4PX -0.00374 -0.00266 -0.00228 0.00292 -0.00161 12 4PY 0.00189 0.00383 -0.00058 -0.00229 0.00148 13 4PZ 0.00055 0.00401 0.00267 -0.00272 0.00214 14 5XX 0.00782 0.01313 0.00552 -0.00105 -0.00098 15 5YY 0.00819 0.01286 0.00588 -0.00100 0.00015 16 5ZZ 0.00838 0.01289 0.00540 -0.00102 0.00051 17 5XY 0.00030 0.00012 -0.00008 0.00014 0.00114 18 5XZ 0.00004 0.00013 0.00035 0.00014 0.00034 19 5YZ 0.00007 -0.00034 0.00010 -0.00013 -0.00002 20 2 P 1S 0.09790 -0.19885 0.08399 0.00128 -0.00084 21 2S -0.36564 0.74267 -0.31369 -0.00465 0.00332 22 2PX 0.00132 -0.00284 0.00116 -0.24168 0.12924 23 2PY 0.00218 -0.00431 0.00179 -0.37138 0.29418 24 2PZ 0.00128 -0.00259 0.00117 -0.22485 0.14444 25 3S -0.02902 0.05895 -0.02491 0.00364 -0.00008 26 3PX 0.00076 -0.00076 0.00054 -0.00668 0.00483 27 3PY 0.00046 -0.00152 0.00079 -0.01028 0.00835 28 3PZ 0.00051 -0.00101 0.00004 -0.00621 0.00472 29 4S 0.01085 -0.02255 0.00996 0.00035 -0.00046 30 4PX -0.00317 0.00193 -0.00203 0.00224 -0.00093 31 4PY -0.00085 0.00500 -0.00289 0.00344 -0.00231 32 4PZ -0.00183 0.00355 0.00075 0.00208 -0.00110 33 5XX 0.00653 -0.01388 0.00573 -0.00099 -0.00063 34 5YY 0.00702 -0.01353 0.00551 -0.00109 0.00040 35 5ZZ 0.00674 -0.01368 0.00601 -0.00099 -0.00005 36 5XY -0.00017 0.00007 -0.00033 -0.00014 -0.00066 37 5XZ -0.00032 0.00006 0.00007 -0.00010 -0.00112 38 5YZ 0.00001 0.00035 0.00016 -0.00015 -0.00023 39 3 P 1S -0.22568 0.01159 0.05031 0.00130 0.00201 40 2S 0.84290 -0.04327 -0.18790 -0.00472 -0.00791 41 2PX 0.00489 -0.00026 -0.00114 0.37877 0.61277 42 2PY -0.00245 0.00019 0.00050 -0.18763 -0.31373 43 2PZ 0.00362 -0.00013 -0.00076 0.27659 0.46206 44 3S 0.06691 -0.00344 -0.01492 0.00364 0.00010 45 3PX 0.00175 -0.00005 -0.00013 0.01049 0.01908 46 3PY -0.00080 -0.00028 0.00042 -0.00521 -0.00956 47 3PZ 0.00117 -0.00034 -0.00052 0.00767 0.01408 48 4S -0.02589 0.00135 0.00614 0.00036 0.00110 49 4PX -0.00581 0.00007 -0.00026 -0.00349 -0.00469 50 4PY 0.00247 0.00174 -0.00192 0.00173 0.00242 51 4PZ -0.00358 0.00177 0.00223 -0.00255 -0.00355 52 5XX -0.01530 0.00085 0.00374 -0.00111 0.00114 53 5YY -0.01566 0.00095 0.00334 -0.00095 -0.00038 54 5ZZ -0.01561 0.00058 0.00322 -0.00100 0.00002 55 5XY -0.00020 -0.00032 0.00008 0.00011 -0.00099 56 5XZ 0.00027 -0.00027 -0.00006 -0.00016 0.00141 57 5YZ -0.00007 -0.00007 0.00035 0.00007 -0.00050 58 4 P 1S 0.02680 -0.00299 -0.24255 0.00125 -0.00025 59 2S -0.10009 0.01117 0.90587 -0.00452 0.00099 60 2PX -0.00037 0.00003 0.00261 0.17981 -0.09269 61 2PY -0.00047 0.00012 0.00439 0.30140 -0.05306 62 2PZ 0.00051 -0.00001 -0.00487 -0.33293 0.05288 63 3S -0.00794 0.00089 0.07190 0.00364 -0.00005 64 3PX 0.00031 0.00003 0.00091 0.00496 -0.00171 65 3PY -0.00024 -0.00031 0.00146 0.00831 -0.00187 66 3PZ 0.00030 -0.00030 -0.00161 -0.00918 0.00202 67 4S 0.00277 -0.00031 -0.02712 0.00033 -0.00013 68 4PX -0.00199 -0.00014 -0.00301 -0.00167 0.00080 69 4PY 0.00099 0.00180 -0.00466 -0.00280 0.00040 70 4PZ -0.00127 0.00167 0.00510 0.00310 -0.00039 71 5XX 0.00207 -0.00018 -0.01683 -0.00095 0.00047 72 5YY 0.00181 -0.00056 -0.01671 -0.00105 -0.00010 73 5ZZ 0.00172 0.00011 -0.01668 -0.00109 -0.00044 74 5XY 0.00023 -0.00020 0.00017 -0.00010 0.00055 75 5XZ -0.00028 -0.00019 -0.00019 0.00012 -0.00070 76 5YZ 0.00024 0.00003 -0.00025 0.00021 0.00082 11 12 13 14 15 O O O O O Eigenvalues -- -4.74185 -4.74184 -4.74055 -4.74055 -4.74052 1 1 P 1S 0.00167 0.00076 -0.00001 0.00002 -0.00006 2 2S -0.00658 -0.00298 0.00004 -0.00012 0.00043 3 2PX -0.46488 -0.18451 0.32297 0.24623 0.31970 4 2PY 0.32305 0.20296 0.36350 -0.16976 0.44847 5 2PZ 0.39633 0.15999 0.03471 0.42215 -0.09178 6 3S 0.00011 0.00000 0.00012 -0.00025 0.00107 7 3PX -0.01378 -0.00600 0.00897 0.00675 0.00944 8 3PY 0.01039 0.00528 0.01002 -0.00462 0.01255 9 3PZ 0.01245 0.00546 0.00094 0.01176 -0.00289 10 4S 0.00091 0.00042 -0.00025 0.00057 -0.00234 11 4PX 0.00362 0.00139 -0.00259 -0.00222 -0.00084 12 4PY -0.00245 -0.00163 -0.00327 0.00172 -0.00349 13 4PZ -0.00303 -0.00119 -0.00030 -0.00323 -0.00051 14 5XX -0.00012 0.00032 -0.00024 0.00003 -0.00050 15 5YY 0.00037 -0.00064 0.00009 -0.00015 0.00017 16 5ZZ 0.00037 0.00064 0.00007 0.00027 -0.00033 17 5XY -0.00074 0.00002 -0.00011 -0.00013 0.00015 18 5XZ -0.00089 -0.00120 -0.00001 0.00007 0.00053 19 5YZ 0.00136 -0.00018 -0.00016 0.00011 0.00015 20 2 P 1S -0.00171 0.00081 0.00000 -0.00002 -0.00009 21 2S 0.00672 -0.00319 -0.00003 0.00011 0.00064 22 2PX 0.37062 -0.14605 0.45572 0.00084 0.30329 23 2PY 0.51929 -0.23191 -0.24256 0.25278 0.07985 24 2PZ 0.30047 -0.19928 -0.09220 -0.39926 -0.34680 25 3S -0.00012 0.00000 -0.00004 0.00029 0.00159 26 3PX 0.01084 -0.00486 0.01260 0.00008 0.00901 27 3PY 0.01617 -0.00755 -0.00673 0.00709 0.00281 28 3PZ 0.00963 -0.00514 -0.00255 -0.01096 -0.00956 29 4S -0.00092 0.00046 0.00010 -0.00062 -0.00348 30 4PX -0.00290 0.00109 -0.00379 0.00012 -0.00059 31 4PY -0.00398 0.00175 0.00188 -0.00178 0.00152 32 4PZ -0.00228 0.00159 0.00082 0.00370 0.00307 33 5XX 0.00038 0.00005 -0.00020 -0.00017 -0.00037 34 5YY -0.00093 0.00086 0.00017 -0.00021 -0.00059 35 5ZZ -0.00008 -0.00057 0.00005 0.00020 -0.00003 36 5XY -0.00067 0.00116 -0.00006 0.00007 -0.00066 37 5XZ -0.00042 -0.00006 0.00015 -0.00009 -0.00021 38 5YZ -0.00147 -0.00026 -0.00009 -0.00011 -0.00002 39 3 P 1S 0.00007 0.00044 0.00001 0.00001 0.00002 40 2S -0.00028 -0.00173 -0.00008 -0.00004 -0.00014 41 2PX 0.02754 0.17424 -0.30760 -0.15362 0.40402 42 2PY -0.05576 -0.03585 -0.40074 0.33237 0.37303 43 2PZ -0.02210 0.06862 0.15924 0.43945 -0.27763 44 3S 0.00000 -0.00001 -0.00017 -0.00006 -0.00038 45 3PX 0.00073 0.00459 -0.00847 -0.00424 0.01169 46 3PY -0.00078 -0.00177 -0.01116 0.00923 0.01062 47 3PZ 0.00012 0.00277 0.00446 0.01223 -0.00785 48 4S 0.00003 0.00023 0.00039 0.00014 0.00083 49 4PX -0.00022 -0.00140 0.00286 0.00137 -0.00202 50 4PY 0.00049 0.00022 0.00326 -0.00271 -0.00251 51 4PZ 0.00022 -0.00048 -0.00124 -0.00355 0.00205 52 5XX -0.00016 -0.00065 -0.00015 -0.00004 0.00059 53 5YY -0.00032 0.00025 0.00020 -0.00020 -0.00015 54 5ZZ 0.00051 0.00061 0.00005 0.00028 -0.00020 55 5XY 0.00091 -0.00024 -0.00015 -0.00005 0.00001 56 5XZ 0.00078 0.00024 0.00014 0.00001 0.00019 57 5YZ 0.00016 -0.00107 0.00008 0.00008 0.00044 58 4 P 1S -0.00004 -0.00207 -0.00001 0.00000 0.00013 59 2S 0.00016 0.00816 0.00004 0.00001 -0.00094 60 2PX -0.00252 -0.31229 -0.39933 -0.08933 0.25259 61 2PY -0.05491 -0.53329 0.16742 -0.27054 0.05878 62 2PZ -0.02652 0.59076 -0.05915 -0.29135 0.08303 63 3S -0.00001 -0.00018 0.00011 0.00004 -0.00227 64 3PX -0.00016 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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 0.00522 72 5YY -0.00040 0.00854 73 5ZZ -0.00036 -0.00089 0.00906 74 5XY 0.00000 0.00000 0.00000 0.00646 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00726 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00707 Gross orbital populations: 1 1 1 P 1S 1.99861 2 2S 1.99113 3 2PX 1.98861 4 2PY 1.98869 5 2PZ 1.98864 6 3S 1.35220 7 3PX 0.75650 8 3PY 0.75207 9 3PZ 0.75543 10 4S 0.66249 11 4PX 0.23239 12 4PY 0.24080 13 4PZ 0.23526 14 5XX 0.00158 15 5YY -0.00381 16 5ZZ -0.00071 17 5XY 0.01934 18 5XZ 0.02053 19 5YZ 0.02026 20 2 P 1S 1.99861 21 2S 1.99113 22 2PX 1.98869 23 2PY 1.98853 24 2PZ 1.98871 25 3S 1.35219 26 3PX 0.75147 27 3PY 0.76160 28 3PZ 0.75095 29 4S 0.66249 30 4PX 0.24144 31 4PY 0.22363 32 4PZ 0.24336 33 5XX -0.00426 34 5YY 0.00577 35 5ZZ -0.00615 36 5XY 0.02069 37 5XZ 0.01891 38 5YZ 0.02223 39 3 P 1S 1.99861 40 2S 1.99113 41 2PX 1.98853 42 2PY 1.98874 43 2PZ 1.98866 44 3S 1.35222 45 3PX 0.76130 46 3PY 0.74869 47 3PZ 0.75394 48 4S 0.66249 49 4PX 0.22371 50 4PY 0.24690 51 4PZ 0.23794 52 5XX 0.00579 53 5YY -0.00839 54 5ZZ -0.00240 55 5XY 0.02149 56 5XZ 0.02131 57 5YZ 0.01934 58 4 P 1S 1.99861 59 2S 1.99113 60 2PX 1.98874 61 2PY 1.98862 62 2PZ 1.98858 63 3S 1.35214 64 3PX 0.74852 65 3PY 0.75634 66 3PZ 0.75930 67 4S 0.66251 68 4PX 0.24672 69 4PY 0.23318 70 4PZ 0.22835 71 5XX -0.00836 72 5YY 0.00110 73 5ZZ 0.00306 74 5XY 0.01920 75 5XZ 0.02161 76 5YZ 0.02065 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.692200 0.102458 0.102829 0.102517 2 P 0.102458 14.692205 0.102652 0.102687 3 P 0.102829 0.102652 14.692118 0.102419 4 P 0.102517 0.102687 0.102419 14.692353 Mulliken charges: 1 1 P -0.000004 2 P -0.000002 3 P -0.000018 4 P 0.000024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.000004 2 P -0.000002 3 P -0.000018 4 P 0.000024 Electronic spatial extent (au): = 510.2282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6520 YY= -51.6601 ZZ= -51.6690 XY= 0.0004 XZ= -0.0005 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0084 YY= 0.0002 ZZ= -0.0086 XY= 0.0004 XZ= -0.0005 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3176 YYY= -0.3367 ZZZ= -0.1448 XYY= -0.5731 XXY= -0.3121 XXZ= 1.0881 XZZ= 0.2555 YZZ= 0.6480 YYZ= -0.9424 XYZ= -2.0996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.4556 YYYY= -266.3575 ZZZZ= -266.3207 XXXY= -0.1573 XXXZ= 0.0920 YYYX= 0.1739 YYYZ= 0.0687 ZZZX= -0.0852 ZZZY= -0.0941 XXYY= -88.6279 XXZZ= -88.5448 YYZZ= -88.5222 XXYZ= 0.0229 YYXZ= -0.0105 ZZXY= -0.0134 N-N= 3.221992524755D+02 E-N=-3.891131689626D+03 KE= 1.360982301486D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.107957 106.044330 2 O -77.107950 106.044251 3 O -77.107942 106.044720 4 O -77.107922 106.046843 5 O -6.580872 15.681075 6 O -6.580781 15.678288 7 O -6.580777 15.678286 8 O -6.580770 15.678285 9 O -4.742277 14.707934 10 O -4.741859 14.702789 11 O -4.741854 14.702817 12 O -4.741845 14.702806 13 O -4.740552 14.716594 14 O -4.740549 14.716587 15 O -4.740517 14.714468 16 O -4.740513 14.714494 17 O -4.740510 14.714483 18 O -4.740421 14.709000 19 O -4.740417 14.709013 20 O -4.740414 14.709015 21 O -0.815586 1.668125 22 O -0.547562 1.972632 23 O -0.547438 1.972526 24 O -0.547302 1.972399 25 O -0.350924 1.582411 26 O -0.300698 1.635185 27 O -0.300682 1.635265 28 O -0.300634 1.635316 29 O -0.272228 1.500752 30 O -0.272006 1.500461 31 V -0.037604 1.602795 32 V -0.037556 1.602715 33 V -0.037530 1.602657 34 V -0.025616 1.431162 35 V -0.025531 1.430909 36 V -0.025453 1.430688 37 V 0.196969 1.007716 38 V 0.235414 1.791720 39 V 0.263570 1.505865 40 V 0.263630 1.506142 41 V 0.263685 1.506354 42 V 0.264845 1.468672 43 V 0.265072 1.469878 44 V 0.307282 2.478811 45 V 0.307334 2.479141 46 V 0.307376 2.479408 47 V 0.385509 2.089261 48 V 0.385541 2.089452 49 V 0.385557 2.089587 50 V 0.439630 1.658153 51 V 0.439680 1.657989 52 V 0.439793 1.658155 53 V 0.527616 2.025863 54 V 0.527662 2.026506 55 V 0.527707 2.027365 56 V 0.546442 2.001333 57 V 0.546508 2.001790 58 V 0.715888 2.140695 59 V 0.715968 2.140350 60 V 0.716033 2.140101 61 V 0.737377 2.032705 62 V 0.737537 2.032911 63 V 0.737680 2.033086 64 V 0.774484 2.508547 65 V 0.815184 2.112174 66 V 0.815459 2.112491 67 V 1.056637 2.506540 68 V 1.056864 2.507025 69 V 1.057051 2.507412 70 V 1.085209 2.575348 71 V 1.085372 2.575960 72 V 1.085533 2.576493 73 V 3.256926 10.945556 74 V 3.421896 11.010251 75 V 3.422073 11.010335 76 V 3.422254 11.010436 Total kinetic energy from orbitals= 1.360982301486D+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: p4 optimization Storage needed: 17752 in NPA, 23367 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.62661 2 P 1 S Cor( 2S) 1.99949 -6.88293 3 P 1 S Val( 3S) 1.78737 -0.64035 4 P 1 S Ryd( 4S) 0.00692 0.57875 5 P 1 S Ryd( 5S) 0.00002 3.37541 6 P 1 px Cor( 2p) 1.99993 -4.73884 7 P 1 px Val( 3p) 1.05576 -0.19234 8 P 1 px Ryd( 4p) 0.00170 0.32025 9 P 1 py Cor( 2p) 1.99994 -4.73872 10 P 1 py Val( 3p) 1.04930 -0.18829 11 P 1 py Ryd( 4p) 0.00146 0.32465 12 P 1 pz Cor( 2p) 1.99993 -4.73879 13 P 1 pz Val( 3p) 1.05423 -0.19101 14 P 1 pz Ryd( 4p) 0.00162 0.32171 15 P 1 dxy Ryd( 3d) 0.00888 0.72748 16 P 1 dxz Ryd( 3d) 0.01003 0.73288 17 P 1 dyz Ryd( 3d) 0.00905 0.73855 18 P 1 dx2y2 Ryd( 3d) 0.00727 0.71806 19 P 1 dz2 Ryd( 3d) 0.00710 0.71292 20 P 2 S Cor( 1S) 2.00000 -76.62661 21 P 2 S Cor( 2S) 1.99949 -6.88293 22 P 2 S Val( 3S) 1.78736 -0.64035 23 P 2 S Ryd( 4S) 0.00692 0.57875 24 P 2 S Ryd( 5S) 0.00002 3.37541 25 P 2 px Cor( 2p) 1.99994 -4.73871 26 P 2 px Val( 3p) 1.04843 -0.18796 27 P 2 px Ryd( 4p) 0.00144 0.32500 28 P 2 py Cor( 2p) 1.99992 -4.73895 29 P 2 py Val( 3p) 1.06303 -0.19651 30 P 2 py Ryd( 4p) 0.00194 0.31574 31 P 2 pz Cor( 2p) 1.99994 -4.73868 32 P 2 pz Val( 3p) 1.04783 -0.18718 33 P 2 pz Ryd( 4p) 0.00139 0.32587 34 P 2 dxy Ryd( 3d) 0.00996 0.73028 35 P 2 dxz Ryd( 3d) 0.00787 0.73625 36 P 2 dyz Ryd( 3d) 0.01033 0.74506 37 P 2 dx2y2 Ryd( 3d) 0.00842 0.72531 38 P 2 dz2 Ryd( 3d) 0.00576 0.69300 39 P 3 S Cor( 1S) 2.00000 -76.62667 40 P 3 S Cor( 2S) 1.99949 -6.88292 41 P 3 S Val( 3S) 1.78742 -0.64034 42 P 3 S Ryd( 4S) 0.00692 0.57873 43 P 3 S Ryd( 5S) 0.00002 3.37540 44 P 3 px Cor( 2p) 1.99992 -4.73897 45 P 3 px Val( 3p) 1.06265 -0.19649 46 P 3 px Ryd( 4p) 0.00194 0.31575 47 P 3 py Cor( 2p) 1.99995 -4.73864 48 P 3 py Val( 3p) 1.04452 -0.18542 49 P 3 py Ryd( 4p) 0.00129 0.32777 50 P 3 pz Cor( 2p) 1.99993 -4.73876 51 P 3 pz Val( 3p) 1.05209 -0.18974 52 P 3 pz Ryd( 4p) 0.00154 0.32309 53 P 3 dxy Ryd( 3d) 0.00943 0.74118 54 P 3 dxz Ryd( 3d) 0.01081 0.73318 55 P 3 dyz Ryd( 3d) 0.00795 0.73966 56 P 3 dx2y2 Ryd( 3d) 0.00746 0.70812 57 P 3 dz2 Ryd( 3d) 0.00667 0.70769 58 P 4 S Cor( 1S) 2.00000 -76.62651 59 P 4 S Cor( 2S) 1.99949 -6.88296 60 P 4 S Val( 3S) 1.78726 -0.64035 61 P 4 S Ryd( 4S) 0.00692 0.57879 62 P 4 S Ryd( 5S) 0.00002 3.37542 63 P 4 px Cor( 2p) 1.99995 -4.73863 64 P 4 px Val( 3p) 1.04409 -0.18538 65 P 4 px Ryd( 4p) 0.00129 0.32779 66 P 4 py Cor( 2p) 1.99993 -4.73881 67 P 4 py Val( 3p) 1.05549 -0.19198 68 P 4 py Ryd( 4p) 0.00168 0.32066 69 P 4 pz Cor( 2p) 1.99992 -4.73887 70 P 4 pz Val( 3p) 1.05974 -0.19429 71 P 4 pz Ryd( 4p) 0.00181 0.31815 72 P 4 dxy Ryd( 3d) 0.00809 0.73263 73 P 4 dxz Ryd( 3d) 0.00928 0.74773 74 P 4 dyz Ryd( 3d) 0.01078 0.72825 75 P 4 dx2y2 Ryd( 3d) 0.00614 0.70121 76 P 4 dz2 Ryd( 3d) 0.00810 0.72016 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.00001 9.99929 4.94665 0.05406 15.00001 P 2 0.00000 9.99929 4.94665 0.05407 15.00000 P 3 -0.00003 9.99929 4.94669 0.05405 15.00003 P 4 0.00004 9.99929 4.94658 0.05409 14.99996 ======================================================================= * Total * 0.00000 39.99715 19.78658 0.21627 60.00000 Natural Population -------------------------------------------------------- Core 39.99715 ( 99.9929% of 40) Valence 19.78658 ( 98.9329% of 20) Natural Minimal Basis 59.78373 ( 99.6395% of 60) Natural Rydberg Basis 0.21627 ( 0.3605% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 2 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 3 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 4 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) 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 59.88381 0.11619 20 6 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99715 ( 99.993% of 40) Valence Lewis 19.88666 ( 99.433% of 20) ================== ============================ Total Lewis 59.88381 ( 99.806% of 60) ----------------------------------------------------- Valence non-Lewis 0.03642 ( 0.061% of 60) Rydberg non-Lewis 0.07977 ( 0.133% of 60) ================== ============================ Total non-Lewis 0.11619 ( 0.194% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98484) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.35%)p14.61( 92.73%)d 0.15( 0.92%) 0.0000 0.0003 0.2503 -0.0293 0.0018 -0.0001 0.2720 0.0160 0.0001 0.7591 -0.0002 0.0001 0.5261 -0.0050 -0.0153 -0.0114 0.0797 -0.0483 0.0128 ( 50.00%) 0.7071* P 2 s( 6.35%)p14.61( 92.73%)d 0.15( 0.92%) 0.0000 0.0003 0.2503 -0.0293 0.0018 0.0000 0.4342 0.0151 -0.0001 -0.6009 0.0072 -0.0001 -0.6143 0.0012 -0.0096 -0.0064 0.0801 -0.0503 0.0117 2. (1.98478) BD ( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.32%)p14.67( 92.76%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2497 0.0292 -0.0018 0.0001 0.7899 -0.0026 -0.0001 -0.4349 0.0044 -0.0001 0.3381 0.0159 0.0738 0.0074 -0.0038 -0.0347 0.0499 ( 50.00%) 0.7071* P 3 s( 6.32%)p14.67( 92.76%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2497 0.0292 -0.0018 -0.0001 -0.7177 0.0057 0.0001 0.5143 -0.0009 -0.0001 0.3843 0.0156 0.0734 0.0008 0.0004 -0.0358 0.0502 3. (1.98483) BD ( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 -0.0001 -0.4653 0.0066 0.0000 -0.4218 -0.0152 0.0001 0.7298 -0.0025 0.0066 -0.0795 -0.0063 0.0337 0.0410 ( 50.00%) 0.7071* P 4 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 0.0001 0.6312 0.0007 0.0001 -0.2859 -0.0159 -0.0001 -0.6685 0.0052 0.0112 -0.0785 -0.0124 0.0320 0.0419 4. (1.98482) BD ( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.34%)p14.64( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 0.0001 0.7558 0.0000 0.0001 -0.1488 -0.0166 0.0001 0.5777 -0.0017 -0.0323 -0.0748 -0.0258 -0.0431 -0.0073 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0293 -0.0018 -0.0001 -0.5899 0.0073 0.0000 -0.5591 -0.0144 -0.0001 -0.5163 0.0044 -0.0269 -0.0764 -0.0212 -0.0462 -0.0080 5. (1.98480) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.4310 0.0041 -0.0001 -0.7080 0.0059 0.0000 0.4900 0.0151 0.0723 -0.0109 -0.0172 -0.0352 -0.0482 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.5031 -0.0010 0.0001 0.7875 -0.0024 -0.0001 0.2321 0.0165 0.0712 -0.0149 -0.0237 -0.0349 -0.0462 6. (1.98485) BD ( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.35%)p14.60( 92.73%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2503 0.0293 -0.0018 -0.0001 0.1473 0.0167 0.0001 0.6218 0.0006 -0.0001 -0.7202 0.0017 0.0263 -0.0321 0.0744 0.0269 -0.0351 ( 50.00%) 0.7071* P 4 s( 6.35%)p14.60( 92.73%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2503 0.0293 -0.0018 0.0000 0.5589 0.0144 -0.0001 -0.4637 0.0064 0.0001 0.6321 -0.0056 0.0220 -0.0264 0.0763 0.0298 -0.0364 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. (1.99949) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99993) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99994) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 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. (1.99949) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99994) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99992) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99994) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 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. (1.99949) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99992) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99995) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 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. (1.99949) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99995) CR ( 3) P 4 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 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 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 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99444) LP ( 1) P 1 s( 81.20%)p 0.23( 18.76%)d 0.00( 0.04%) 0.0000 -0.0001 0.9010 0.0124 -0.0006 0.0001 0.2741 -0.0089 -0.0001 -0.2155 0.0070 -0.0001 -0.2565 0.0083 0.0103 0.0123 -0.0097 -0.0025 -0.0005 28. (1.99444) LP ( 1) P 2 s( 81.20%)p 0.23( 18.76%)d 0.00( 0.04%) 0.0000 -0.0001 0.9010 0.0124 -0.0006 0.0001 0.2099 -0.0068 0.0001 0.3239 -0.0105 0.0001 0.1962 -0.0063 -0.0119 -0.0072 -0.0111 0.0053 0.0036 29. (1.99444) LP ( 1) P 3 s( 81.21%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.3235 0.0105 0.0000 0.1611 -0.0052 -0.0001 -0.2382 0.0077 0.0091 -0.0135 0.0067 -0.0069 0.0009 30. (1.99443) LP ( 1) P 4 s( 81.19%)p 0.23( 18.77%)d 0.00( 0.04%) 0.0000 -0.0001 0.9010 0.0124 -0.0006 0.0000 -0.1605 0.0052 -0.0001 -0.2695 0.0087 0.0001 0.2986 -0.0097 -0.0076 0.0084 0.0141 0.0041 -0.0040 31. (0.01018) RY*( 1) P 1 s( 31.43%)p 0.46( 14.38%)d 1.72( 54.18%) 0.0000 0.0000 0.0225 0.5601 0.0131 0.0000 -0.0526 0.2348 0.0000 0.0413 -0.1842 0.0000 0.0492 -0.2188 0.4023 0.4783 -0.3758 -0.0981 -0.0192 32. (0.00381) RY*( 2) P 1 s( 0.00%)p 1.00( 20.40%)d 3.90( 79.60%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0111 0.2247 0.0000 0.0072 -0.1455 0.0000 -0.0180 0.3631 -0.2204 0.3582 0.1155 0.2615 0.7330 33. (0.00380) RY*( 3) P 1 s( 0.00%)p 1.00( 20.31%)d 3.92( 79.69%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0132 0.2664 0.0000 -0.0180 0.3623 0.0000 0.0010 -0.0194 -0.4306 -0.0539 -0.3658 -0.6621 0.1906 34. (0.00097) RY*( 4) P 1 s( 50.87%)p 0.88( 44.92%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7038 0.1155 0.0000 -0.0226 -0.4239 0.0000 0.0179 0.3330 0.0000 0.0212 0.3968 -0.1116 -0.1339 0.1045 0.0275 0.0044 35. (0.00055) RY*( 5) P 1 s( 0.00%)p 1.00( 17.40%)d 4.75( 82.60%) 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 0.0078 -0.0361 0.0000 -0.0632 0.2911 0.0000 0.0616 -0.2831 -0.4553 0.6327 0.2990 0.1387 -0.3313 36. (0.00055) RY*( 6) P 1 s( 0.00%)p 1.00( 17.42%)d 4.74( 82.58%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0681 -0.3133 0.0000 0.0438 -0.2015 0.0000 0.0362 -0.1663 -0.4293 -0.0809 -0.6737 0.4255 0.0047 37. (0.00004) RY*( 7) P 1 s( 18.06%)p 2.28( 41.14%)d 2.26( 40.79%) 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 39. (0.00002) RY*( 9) P 1 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 40. (0.00000) RY*(10) P 1 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 41. (0.01018) RY*( 1) P 2 s( 31.43%)p 0.46( 14.38%)d 1.72( 54.18%) 0.0000 0.0000 0.0225 0.5601 0.0131 0.0000 -0.0403 0.1798 0.0000 -0.0622 0.2768 0.0000 -0.0376 0.1673 -0.4627 -0.2801 -0.4318 0.2068 0.1417 42. (0.00380) RY*( 2) P 2 s( 0.00%)p 1.00( 20.34%)d 3.92( 79.66%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0192 0.3866 0.0000 0.0113 -0.2281 0.0000 0.0019 -0.0376 -0.3062 0.4483 -0.2661 -0.6558 0.0307 43. (0.00381) RY*( 3) P 2 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0037 0.0747 0.0000 -0.0096 0.1936 0.0000 0.0198 -0.4002 0.2998 -0.0312 -0.0720 -0.0935 0.8316 44. (0.00097) RY*( 4) P 2 s( 50.87%)p 0.88( 44.92%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7038 0.1155 0.0000 -0.0173 -0.3245 0.0000 -0.0268 -0.5009 0.0000 -0.0163 -0.3029 0.1293 0.0776 0.1202 -0.0573 -0.0403 45. (0.00055) RY*( 5) P 2 s( 0.00%)p 1.00( 17.40%)d 4.75( 82.60%) 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0456 -0.2099 0.0000 -0.0588 0.2700 0.0000 0.0482 -0.2218 -0.2578 0.7567 -0.0018 0.4320 0.0174 46. (0.00055) RY*( 6) P 2 s( 0.00%)p 1.00( 17.43%)d 4.74( 82.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0627 0.2884 0.0000 0.0028 -0.0131 0.0000 0.0626 -0.2882 -0.5200 -0.1887 0.7160 0.0203 0.0814 47. (0.00004) RY*( 7) P 2 s( 18.07%)p 2.28( 41.14%)d 2.26( 40.79%) 48. (0.00002) RY*( 8) P 2 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 49. (0.00002) RY*( 9) P 2 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 50. (0.00000) RY*(10) P 2 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 51. (0.01018) RY*( 1) P 3 s( 31.45%)p 0.46( 14.38%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5602 0.0131 0.0000 0.0621 -0.2770 0.0000 -0.0309 0.1376 0.0000 0.0457 -0.2031 0.3549 -0.5241 0.2606 -0.2683 0.0343 52. (0.00381) RY*( 2) P 3 s( 0.00%)p 1.00( 20.41%)d 3.90( 79.59%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0055 -0.1109 0.0000 -0.0137 0.2769 0.0000 -0.0168 0.3386 -0.2011 -0.1292 0.2252 0.3052 0.7713 53. (0.00379) RY*( 3) P 3 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0138 -0.2774 0.0000 0.0156 -0.3135 0.0000 -0.0082 0.1655 -0.3544 0.2899 0.3667 -0.6635 0.1117 54. (0.00097) RY*( 4) P 3 s( 50.86%)p 0.88( 44.93%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7037 0.1154 0.0000 0.0267 0.5002 0.0000 -0.0133 -0.2492 0.0000 0.0197 0.3684 -0.0985 0.1459 -0.0733 0.0752 -0.0104 55. (0.00055) RY*( 5) P 3 s( 0.00%)p 1.00( 17.39%)d 4.75( 82.61%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0131 0.0603 0.0000 -0.0798 0.3670 0.0000 -0.0362 0.1666 0.5909 0.5887 0.3580 -0.0260 -0.0399 56. (0.00055) RY*( 6) P 3 s( 0.00%)p 1.00( 17.41%)d 4.74( 82.59%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0573 0.2639 0.0000 -0.0201 0.0922 0.0000 0.0646 -0.2968 -0.3759 -0.0651 0.7148 0.2874 -0.2947 57. (0.00004) RY*( 7) P 3 s( 18.06%)p 2.28( 41.14%)d 2.26( 40.80%) 58. (0.00002) RY*( 8) P 3 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 59. (0.00002) RY*( 9) P 3 s( 0.00%)p 1.00( 63.24%)d 0.58( 36.76%) 60. (0.00000) RY*(10) P 3 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 61. (0.01019) RY*( 1) P 4 s( 31.41%)p 0.46( 14.38%)d 1.73( 54.21%) 0.0000 0.0000 0.0225 0.5599 0.0131 0.0000 0.0308 -0.1375 0.0000 0.0517 -0.2304 0.0000 -0.0572 0.2548 -0.2945 0.3260 0.5470 0.1594 -0.1565 62. (0.00380) RY*( 2) P 4 s( 0.00%)p 1.00( 20.31%)d 3.92( 79.69%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0192 -0.3870 0.0000 -0.0114 0.2299 0.0000 0.0000 -0.0008 -0.3440 -0.2248 0.1841 -0.7697 0.0403 63. (0.00381) RY*( 3) P 4 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0078 -0.1579 0.0000 0.0133 -0.2674 0.0000 0.0162 -0.3267 0.3586 0.2436 0.2878 -0.1252 0.7141 64. (0.00096) RY*( 4) P 4 s( 50.88%)p 0.88( 44.92%)d 0.08( 4.20%) 0.0000 0.0000 0.0015 0.7039 0.1155 0.0000 0.0132 0.2482 0.0000 0.0223 0.4165 0.0000 -0.0248 -0.4614 0.0821 -0.0911 -0.1525 -0.0439 0.0427 65. (0.00055) RY*( 5) P 4 s( 0.00%)p 1.00( 17.42%)d 4.74( 82.58%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0111 -0.0508 0.0000 -0.0681 0.3134 0.0000 -0.0556 0.2559 0.5683 0.5592 -0.0202 -0.3175 -0.2981 66. (0.00055) RY*( 6) P 4 s( 0.00%)p 1.00( 17.45%)d 4.73( 82.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0817 0.3756 0.0000 0.0131 -0.0604 0.0000 -0.0321 0.1481 0.4271 -0.5526 0.5526 -0.1139 -0.1391 67. (0.00003) RY*( 7) P 4 s( 4.93%)p11.59( 57.19%)d 7.68( 37.88%) 68. (0.00003) RY*( 8) P 4 s( 13.14%)p 3.59( 47.19%)d 3.02( 39.67%) 69. (0.00002) RY*( 9) P 4 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 70. (0.00000) RY*(10) P 4 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 71. (0.00605) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.35%)p14.61( 92.73%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2503 0.0293 -0.0018 0.0001 -0.2720 -0.0160 -0.0001 -0.7591 0.0002 -0.0001 -0.5261 0.0050 0.0153 0.0114 -0.0797 0.0483 -0.0128 ( 50.00%) -0.7071* P 2 s( 6.35%)p14.61( 92.73%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2503 0.0293 -0.0018 0.0000 -0.4342 -0.0151 0.0001 0.6009 -0.0072 0.0001 0.6143 -0.0012 0.0096 0.0064 -0.0801 0.0503 -0.0117 72. (0.00610) BD*( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.32%)p14.67( 92.76%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2497 0.0292 -0.0018 0.0001 0.7899 -0.0026 -0.0001 -0.4349 0.0044 -0.0001 0.3381 0.0159 0.0738 0.0074 -0.0038 -0.0347 0.0499 ( 50.00%) -0.7071* P 3 s( 6.32%)p14.67( 92.76%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2497 0.0292 -0.0018 -0.0001 -0.7177 0.0057 0.0001 0.5143 -0.0009 -0.0001 0.3843 0.0156 0.0734 0.0008 0.0004 -0.0358 0.0502 73. (0.00606) BD*( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 0.0001 0.4653 -0.0066 0.0000 0.4218 0.0152 -0.0001 -0.7298 0.0025 -0.0066 0.0795 0.0063 -0.0337 -0.0410 ( 50.00%) -0.7071* P 4 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 -0.6312 -0.0007 -0.0001 0.2859 0.0159 0.0001 0.6685 -0.0052 -0.0112 0.0785 0.0124 -0.0320 -0.0419 74. (0.00607) BD*( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.34%)p14.64( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 0.0001 0.7558 0.0000 0.0001 -0.1488 -0.0166 0.0001 0.5777 -0.0017 -0.0323 -0.0748 -0.0258 -0.0431 -0.0073 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.64( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0293 -0.0018 -0.0001 -0.5899 0.0073 0.0000 -0.5591 -0.0144 -0.0001 -0.5163 0.0044 -0.0269 -0.0764 -0.0212 -0.0462 -0.0080 75. (0.00609) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 0.4310 -0.0041 0.0001 0.7080 -0.0059 0.0000 -0.4900 -0.0151 -0.0723 0.0109 0.0172 0.0352 0.0482 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 -0.5031 0.0010 -0.0001 -0.7875 0.0024 0.0001 -0.2321 -0.0165 -0.0712 0.0149 0.0237 0.0349 0.0462 76. (0.00605) BD*( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.35%)p14.60( 92.73%)d 0.15( 0.92%) 0.0000 0.0003 0.2503 -0.0293 0.0018 0.0001 -0.1473 -0.0167 -0.0001 -0.6218 -0.0006 0.0001 0.7202 -0.0017 -0.0263 0.0321 -0.0744 -0.0269 0.0351 ( 50.00%) -0.7071* P 4 s( 6.35%)p14.60( 92.73%)d 0.15( 0.92%) 0.0000 0.0003 0.2503 -0.0293 0.0018 0.0000 -0.5589 -0.0144 0.0001 0.4637 -0.0064 -0.0001 -0.6321 0.0056 -0.0220 0.0264 -0.0763 -0.0298 0.0364 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 50.2 96.8 57.3 69.2 23.2 129.5 307.1 23.2 2. BD ( 1) P 1 - P 3 88.5 147.8 111.5 151.3 23.3 114.5 324.2 23.3 3. BD ( 1) P 1 - P 4 38.3 187.1 41.1 223.6 23.2 133.5 334.5 23.2 4. BD ( 1) P 2 - P 3 127.9 197.0 126.7 167.7 23.2 57.9 44.5 23.2 5. BD ( 1) P 2 - P 4 81.7 238.0 58.4 238.7 23.3 75.1 57.4 23.3 6. BD ( 1) P 3 - P 4 40.7 290.8 41.9 255.3 23.2 130.5 141.4 23.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - P 2 / 51. RY*( 1) P 3 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 53. RY*( 3) P 3 1.17 1.02 0.031 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 62. RY*( 2) P 4 0.97 1.02 0.028 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 73. BD*( 1) P 1 - P 4 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 74. BD*( 1) P 2 - P 3 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 75. BD*( 1) P 2 - P 4 0.61 0.47 0.015 2. BD ( 1) P 1 - P 3 / 41. RY*( 1) P 2 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 43. RY*( 3) P 2 1.24 1.02 0.032 2. BD ( 1) P 1 - P 3 / 61. RY*( 1) P 4 0.86 0.83 0.024 2. BD ( 1) P 1 - P 3 / 63. RY*( 3) P 4 1.24 1.02 0.032 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.47 0.015 2. BD ( 1) P 1 - P 3 / 73. BD*( 1) P 1 - P 4 0.61 0.46 0.015 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 0.61 0.46 0.015 2. BD ( 1) P 1 - P 3 / 76. BD*( 1) P 3 - P 4 0.61 0.47 0.015 3. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 42. RY*( 2) P 2 0.86 1.02 0.026 3. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 52. RY*( 2) P 3 0.64 1.02 0.023 3. BD ( 1) P 1 - P 4 / 53. RY*( 3) P 3 0.59 1.02 0.022 3. BD ( 1) P 1 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.47 0.015 3. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.61 0.47 0.015 3. BD ( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 0.61 0.47 0.015 3. BD ( 1) P 1 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 33. RY*( 3) P 1 0.78 1.02 0.025 4. BD ( 1) P 2 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 62. RY*( 2) P 4 0.89 1.02 0.027 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.47 0.015 4. BD ( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 0.61 0.46 0.015 4. BD ( 1) P 2 - P 3 / 75. BD*( 1) P 2 - P 4 0.61 0.47 0.015 4. BD ( 1) P 2 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 0.86 0.83 0.024 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 1.22 1.02 0.032 5. BD ( 1) P 2 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 52. RY*( 2) P 3 1.15 1.02 0.031 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 0.61 0.47 0.015 5. BD ( 1) P 2 - P 4 / 73. BD*( 1) P 1 - P 4 0.61 0.47 0.015 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 2 - P 3 0.61 0.47 0.015 5. BD ( 1) P 2 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 33. RY*( 3) P 1 1.05 1.02 0.029 6. BD ( 1) P 3 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 42. RY*( 2) P 2 0.99 1.02 0.029 6. BD ( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 0.61 0.47 0.015 6. BD ( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 0.60 0.47 0.015 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98484 -0.43306 53(v),62(v),61(v),51(v) 75(g),72(g),73(g),74(g) 2. BD ( 1) P 1 - P 3 1.98478 -0.43253 63(v),43(v),61(v),41(v) 74(g),73(g),76(g),71(g) 3. BD ( 1) P 1 - P 4 1.98483 -0.43296 42(v),41(v),51(v),52(v) 72(g),75(g),71(g),76(g) 53(v) 4. BD ( 1) P 2 - P 3 1.98482 -0.43279 62(v),61(v),31(v),33(v) 72(g),75(g),76(g),71(g) 5. BD ( 1) P 2 - P 4 1.98480 -0.43271 32(v),52(v),31(v),51(v) 74(g),73(g),71(g),76(g) 6. BD ( 1) P 3 - P 4 1.98485 -0.43311 33(v),42(v),31(v),41(v) 72(g),75(g),74(g),73(g) 7. CR ( 1) P 1 2.00000 -76.62662 8. CR ( 2) P 1 1.99949 -6.88277 9. CR ( 3) P 1 1.99993 -4.73882 10. CR ( 4) P 1 1.99994 -4.73870 11. CR ( 5) P 1 1.99993 -4.73878 12. CR ( 1) P 2 2.00000 -76.62662 13. CR ( 2) P 2 1.99949 -6.88277 14. CR ( 3) P 2 1.99994 -4.73870 15. CR ( 4) P 2 1.99992 -4.73893 16. CR ( 5) P 2 1.99994 -4.73867 17. CR ( 1) P 3 2.00000 -76.62667 18. CR ( 2) P 3 1.99949 -6.88275 19. CR ( 3) P 3 1.99992 -4.73894 20. CR ( 4) P 3 1.99995 -4.73863 21. CR ( 5) P 3 1.99993 -4.73875 22. CR ( 1) P 4 2.00000 -76.62652 23. CR ( 2) P 4 1.99949 -6.88279 24. CR ( 3) P 4 1.99995 -4.73862 25. CR ( 4) P 4 1.99993 -4.73879 26. CR ( 5) P 4 1.99992 -4.73885 27. LP ( 1) P 1 1.99444 -0.58796 28. LP ( 1) P 2 1.99444 -0.58796 29. LP ( 1) P 3 1.99444 -0.58798 30. LP ( 1) P 4 1.99443 -0.58793 31. RY*( 1) P 1 0.01018 0.39484 32. RY*( 2) P 1 0.00381 0.58764 33. RY*( 3) P 1 0.00380 0.58805 34. RY*( 4) P 1 0.00097 0.52745 35. RY*( 5) P 1 0.00055 0.63834 36. RY*( 6) P 1 0.00055 0.63828 37. RY*( 7) P 1 0.00004 0.69949 38. RY*( 8) P 1 0.00002 0.54910 39. RY*( 9) P 1 0.00002 0.54902 40. RY*( 10) P 1 0.00000 3.35497 41. RY*( 1) P 2 0.01018 0.39484 42. RY*( 2) P 2 0.00380 0.58792 43. RY*( 3) P 2 0.00381 0.58778 44. RY*( 4) P 2 0.00097 0.52745 45. RY*( 5) P 2 0.00055 0.63832 46. RY*( 6) P 2 0.00055 0.63829 47. RY*( 7) P 2 0.00004 0.69949 48. RY*( 8) P 2 0.00002 0.54904 49. RY*( 9) P 2 0.00002 0.54908 50. RY*( 10) P 2 0.00000 3.35497 51. RY*( 1) P 3 0.01018 0.39480 52. RY*( 2) P 3 0.00381 0.58761 53. RY*( 3) P 3 0.00379 0.58803 54. RY*( 4) P 3 0.00097 0.52743 55. RY*( 5) P 3 0.00055 0.63838 56. RY*( 6) P 3 0.00055 0.63834 57. RY*( 7) P 3 0.00004 0.69951 58. RY*( 8) P 3 0.00002 0.54902 59. RY*( 9) P 3 0.00002 0.54900 60. RY*( 10) P 3 0.00000 3.35498 61. RY*( 1) P 4 0.01019 0.39490 62. RY*( 2) P 4 0.00380 0.58802 63. RY*( 3) P 4 0.00381 0.58778 64. RY*( 4) P 4 0.00096 0.52750 65. RY*( 5) P 4 0.00055 0.63825 66. RY*( 6) P 4 0.00055 0.63816 67. RY*( 7) P 4 0.00003 0.59026 68. RY*( 8) P 4 0.00003 0.65833 69. RY*( 9) P 4 0.00002 0.54914 70. RY*( 10) P 4 0.00000 3.35495 71. BD*( 1) P 1 - P 2 0.00605 0.03253 72. BD*( 1) P 1 - P 3 0.00610 0.03207 73. BD*( 1) P 1 - P 4 0.00606 0.03245 74. BD*( 1) P 2 - P 3 0.00607 0.03229 75. BD*( 1) P 2 - P 4 0.00609 0.03224 76. BD*( 1) P 3 - P 4 0.00605 0.03257 ------------------------------- Total Lewis 59.88381 ( 99.8063%) Valence non-Lewis 0.03642 ( 0.0607%) Rydberg non-Lewis 0.07977 ( 0.1330%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RB3LYP|6-31G(d,p)|P4|JX3515|18-Mar -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||p4 optimization||0,1|P,0.1649189755,0.3135118 123,-0.0527918166|P,2.1044972504,0.8611375756,-0.9761805957|P,1.792807 3841,1.1495931363,1.2001699467|P,1.97370772,-0.8972505143,0.3684772156 ||Version=EM64W-G09RevD.01|State=1-A|HF=-1365.4418294|RMSD=4.562e-009| RMSF=1.412e-004|Dipole=0.0000268,-0.000122,-0.0000285|Quadrupole=-0.00 12833,-0.00176,0.0030433,0.0021557,0.0048464,-0.0022939|PG=C01 [X(P4)] ||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 14:41:17 2016. 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:\1styearlab\Jiahao_P4_optif_pop.chk" --------------- p4 optimization --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.1649189755,0.3135118123,-0.0527918166 P,0,2.1044972504,0.8611375756,-0.9761805957 P,0,1.7928073841,1.1495931363,1.2001699467 P,0,1.97370772,-0.8972505143,0.3684772156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2169 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2179 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.217 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2174 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.2175 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2168 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -70.5559 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 0.164919 0.313512 -0.052792 2 15 0 2.104497 0.861138 -0.976181 3 15 0 1.792807 1.149593 1.200170 4 15 0 1.973708 -0.897251 0.368477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 P 2.216868 0.000000 3 P 2.217874 2.217399 0.000000 4 P 2.217009 2.217462 2.216756 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 0.860603 -0.675923 -0.803805 2 15 0 0.658810 1.015767 0.614633 3 15 0 -1.015706 0.505232 -0.746326 4 15 0 -0.503707 -0.845077 0.935498 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3203117 3.3189757 3.3176034 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 322.1992524755 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= 1.00D-02 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "H:\1styearlab\Jiahao_P4_optif_pop.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=5219381. 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) = -1365.44182944 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0033 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 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=5181068. 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= 1.60D+02 6.05D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 9.20D-15 6.67D-09 XBig12= 5.48D+01 2.15D+00. 12 vectors produced by pass 2 Test12= 9.20D-15 6.67D-09 XBig12= 1.97D+00 4.01D-01. 12 vectors produced by pass 3 Test12= 9.20D-15 6.67D-09 XBig12= 2.07D-02 5.78D-02. 12 vectors produced by pass 4 Test12= 9.20D-15 6.67D-09 XBig12= 9.12D-05 3.19D-03. 12 vectors produced by pass 5 Test12= 9.20D-15 6.67D-09 XBig12= 5.51D-07 2.04D-04. 11 vectors produced by pass 6 Test12= 9.20D-15 6.67D-09 XBig12= 1.48D-09 8.01D-06. 3 vectors produced by pass 7 Test12= 9.20D-15 6.67D-09 XBig12= 1.84D-12 4.04D-07. 3 vectors produced by pass 8 Test12= 9.20D-15 6.67D-09 XBig12= 1.91D-15 1.15D-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 81.08 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 -- -77.10796 -77.10795 -77.10794 -77.10792 -6.58087 Alpha occ. eigenvalues -- -6.58078 -6.58078 -6.58077 -4.74228 -4.74186 Alpha occ. eigenvalues -- -4.74185 -4.74184 -4.74055 -4.74055 -4.74052 Alpha occ. eigenvalues -- -4.74051 -4.74051 -4.74042 -4.74042 -4.74041 Alpha occ. eigenvalues -- -0.81559 -0.54756 -0.54744 -0.54730 -0.35092 Alpha occ. eigenvalues -- -0.30070 -0.30068 -0.30063 -0.27223 -0.27201 Alpha virt. eigenvalues -- -0.03760 -0.03756 -0.03753 -0.02562 -0.02553 Alpha virt. eigenvalues -- -0.02545 0.19697 0.23541 0.26357 0.26363 Alpha virt. eigenvalues -- 0.26369 0.26485 0.26507 0.30728 0.30733 Alpha virt. eigenvalues -- 0.30738 0.38551 0.38554 0.38556 0.43963 Alpha virt. eigenvalues -- 0.43968 0.43979 0.52762 0.52766 0.52771 Alpha virt. eigenvalues -- 0.54644 0.54651 0.71589 0.71597 0.71603 Alpha virt. eigenvalues -- 0.73738 0.73754 0.73768 0.77448 0.81518 Alpha virt. eigenvalues -- 0.81546 1.05664 1.05686 1.05705 1.08521 Alpha virt. eigenvalues -- 1.08537 1.08553 3.25693 3.42190 3.42207 Alpha virt. eigenvalues -- 3.42225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.10796 -77.10795 -77.10794 -77.10792 -6.58087 1 1 P 1S -0.26987 0.71494 -0.52832 0.35974 -0.13810 2 2S -0.00383 0.01014 -0.00750 0.00511 0.51565 3 2PX 0.00003 -0.00005 0.00004 -0.00002 -0.00264 4 2PY -0.00002 0.00005 -0.00002 0.00002 0.00208 5 2PZ -0.00001 0.00006 -0.00004 0.00001 0.00247 6 3S 0.00742 -0.01955 0.01436 -0.00962 0.04083 7 3PX -0.00019 0.00013 -0.00012 -0.00007 -0.00037 8 3PY 0.00009 -0.00020 -0.00005 0.00001 0.00027 9 3PZ -0.00001 -0.00020 0.00011 0.00010 0.00036 10 4S -0.00195 0.00451 -0.00276 0.00089 -0.00686 11 4PX 0.00052 -0.00042 0.00044 0.00002 0.00081 12 4PY -0.00026 0.00061 0.00005 0.00013 -0.00056 13 4PZ 0.00002 0.00063 -0.00041 -0.00011 -0.00088 14 5XX -0.00243 0.00669 -0.00493 0.00344 -0.01024 15 5YY -0.00250 0.00663 -0.00500 0.00341 -0.01015 16 5ZZ -0.00255 0.00664 -0.00492 0.00346 -0.01018 17 5XY -0.00006 0.00001 0.00003 -0.00002 0.00024 18 5XZ 0.00000 0.00001 -0.00004 -0.00006 0.00025 19 5YZ -0.00001 -0.00006 -0.00004 0.00002 -0.00021 20 2 P 1S -0.25297 -0.69348 -0.56030 0.36560 -0.13769 21 2S -0.00359 -0.00984 -0.00795 0.00519 0.51415 22 2PX 0.00003 0.00004 0.00004 -0.00001 -0.00202 23 2PY 0.00002 0.00007 0.00005 -0.00002 -0.00311 24 2PZ 0.00002 0.00005 0.00002 -0.00002 -0.00189 25 3S 0.00696 0.01897 0.01523 -0.00978 0.04071 26 3PX -0.00017 -0.00007 -0.00011 -0.00006 -0.00028 27 3PY -0.00003 -0.00025 -0.00013 -0.00011 -0.00045 28 3PZ -0.00011 -0.00018 0.00005 0.00001 -0.00024 29 4S -0.00185 -0.00442 -0.00296 0.00093 -0.00681 30 4PX 0.00047 0.00025 0.00040 0.00002 0.00061 31 4PY 0.00007 0.00075 0.00049 0.00008 0.00105 32 4PZ 0.00030 0.00054 -0.00005 -0.00015 0.00047 33 5XX -0.00229 -0.00648 -0.00524 0.00348 -0.01011 34 5YY -0.00239 -0.00642 -0.00523 0.00353 -0.01028 35 5ZZ -0.00233 -0.00644 -0.00529 0.00346 -0.01010 36 5XY 0.00003 0.00000 0.00004 0.00006 -0.00025 37 5XZ 0.00007 0.00000 -0.00002 0.00001 -0.00017 38 5YZ 0.00000 0.00006 -0.00005 0.00002 -0.00025 39 3 P 1S 0.92152 0.01807 -0.25817 0.27627 -0.14677 40 2S 0.01307 0.00026 -0.00366 0.00392 0.54805 41 2PX 0.00009 0.00000 -0.00001 0.00002 0.00331 42 2PY -0.00004 0.00001 0.00002 0.00000 -0.00164 43 2PZ 0.00006 0.00001 -0.00002 0.00001 0.00243 44 3S -0.02516 -0.00049 0.00697 -0.00734 0.04341 45 3PX -0.00027 0.00001 -0.00009 0.00007 0.00049 46 3PY 0.00012 -0.00011 -0.00007 -0.00008 -0.00026 47 3PZ -0.00018 -0.00010 0.00007 0.00011 0.00038 48 4S 0.00560 0.00009 -0.00105 0.00036 -0.00784 49 4PX 0.00089 -0.00003 0.00015 0.00001 -0.00112 50 4PY -0.00039 0.00030 0.00026 0.00012 0.00064 51 4PZ 0.00059 0.00028 -0.00027 -0.00015 -0.00092 52 5XX 0.00856 0.00018 -0.00251 0.00266 -0.01093 53 5YY 0.00860 0.00020 -0.00241 0.00265 -0.01067 54 5ZZ 0.00860 0.00013 -0.00240 0.00267 -0.01076 55 5XY 0.00002 -0.00007 0.00001 -0.00004 0.00019 56 5XZ -0.00003 -0.00005 -0.00002 0.00005 -0.00028 57 5YZ 0.00000 -0.00001 -0.00005 -0.00005 0.00013 58 4 P 1S -0.08044 -0.01070 0.57689 0.80816 -0.12471 59 2S -0.00114 -0.00015 0.00818 0.01147 0.46564 60 2PX 0.00001 0.00000 0.00003 0.00003 0.00140 61 2PY -0.00001 0.00001 0.00005 0.00005 0.00235 62 2PZ 0.00001 0.00001 -0.00006 -0.00006 -0.00261 63 3S 0.00224 0.00030 -0.01587 -0.02188 0.03687 64 3PX -0.00010 0.00002 -0.00016 -0.00002 0.00018 65 3PY 0.00008 -0.00011 -0.00022 -0.00005 0.00028 66 3PZ -0.00010 -0.00010 0.00023 0.00006 -0.00031 67 4S -0.00075 -0.00009 0.00425 0.00374 -0.00534 68 4PX 0.00030 -0.00004 0.00045 0.00019 -0.00039 69 4PY -0.00019 0.00030 0.00060 0.00037 -0.00054 70 4PZ 0.00027 0.00028 -0.00063 -0.00041 0.00059 71 5XX -0.00077 -0.00009 0.00534 0.00760 -0.00914 72 5YY -0.00073 -0.00017 0.00532 0.00761 -0.00930 73 5ZZ -0.00070 -0.00004 0.00532 0.00761 -0.00936 74 5XY -0.00004 -0.00004 -0.00004 0.00002 -0.00016 75 5XZ 0.00005 -0.00004 0.00004 -0.00002 0.00018 76 5YZ -0.00006 0.00001 0.00004 -0.00003 0.00032 6 7 8 9 10 O O O O O Eigenvalues -- -6.58078 -6.58078 -6.58077 -4.74228 -4.74186 1 1 P 1S 0.11463 0.18967 0.08321 0.00129 -0.00093 2 2S -0.42813 -0.70839 -0.31076 -0.00465 0.00366 3 2PX 0.00206 0.00353 0.00151 -0.31601 0.20907 4 2PY -0.00166 -0.00271 -0.00127 0.24796 -0.18868 5 2PZ -0.00203 -0.00325 -0.00139 0.29330 -0.26586 6 3S -0.03398 -0.05623 -0.02467 0.00364 -0.00008 7 3PX 0.00096 0.00100 0.00064 -0.00874 0.00717 8 3PY -0.00056 -0.00109 -0.00009 0.00685 -0.00586 9 3PZ -0.00037 -0.00119 -0.00069 0.00813 -0.00736 10 4S 0.01274 0.02156 0.00988 0.00035 -0.00052 11 4PX -0.00369 -0.00271 -0.00230 0.00292 -0.00156 12 4PY 0.00183 0.00387 -0.00056 -0.00229 0.00145 13 4PZ 0.00048 0.00400 0.00270 -0.00271 0.00209 14 5XX 0.00761 0.01323 0.00562 -0.00105 -0.00098 15 5YY 0.00797 0.01296 0.00598 -0.00100 0.00016 16 5ZZ 0.00817 0.01300 0.00549 -0.00102 0.00051 17 5XY 0.00030 0.00013 -0.00008 0.00014 0.00113 18 5XZ 0.00003 0.00013 0.00035 0.00014 0.00033 19 5YZ 0.00008 -0.00034 0.00010 -0.00013 -0.00001 20 2 P 1S 0.10103 -0.19766 0.08290 0.00129 -0.00086 21 2S -0.37734 0.73822 -0.30964 -0.00465 0.00340 22 2PX 0.00137 -0.00282 0.00114 -0.24173 0.13385 23 2PY 0.00225 -0.00429 0.00177 -0.37145 0.30059 24 2PZ 0.00132 -0.00258 0.00116 -0.22489 0.14807 25 3S -0.02995 0.05860 -0.02458 0.00364 -0.00008 26 3PX 0.00077 -0.00075 0.00053 -0.00669 0.00496 27 3PY 0.00049 -0.00152 0.00078 -0.01028 0.00855 28 3PZ 0.00053 -0.00100 0.00003 -0.00621 0.00483 29 4S 0.01119 -0.02243 0.00984 0.00035 -0.00047 30 4PX -0.00320 0.00189 -0.00203 0.00224 -0.00097 31 4PY -0.00093 0.00500 -0.00286 0.00344 -0.00236 32 4PZ -0.00189 0.00351 0.00077 0.00208 -0.00112 33 5XX 0.00675 -0.01380 0.00566 -0.00099 -0.00062 34 5YY 0.00723 -0.01344 0.00544 -0.00109 0.00039 35 5ZZ 0.00696 -0.01360 0.00594 -0.00099 -0.00005 36 5XY -0.00017 0.00007 -0.00033 -0.00014 -0.00067 37 5XZ -0.00033 0.00005 0.00007 -0.00010 -0.00113 38 5YZ 0.00000 0.00035 0.00016 -0.00015 -0.00025 39 3 P 1S -0.22585 0.00774 0.04998 0.00130 0.00201 40 2S 0.84353 -0.02890 -0.18667 -0.00473 -0.00791 41 2PX 0.00489 -0.00017 -0.00113 0.37883 0.61327 42 2PY -0.00245 0.00015 0.00050 -0.18766 -0.31445 43 2PZ 0.00362 -0.00007 -0.00075 0.27664 0.46180 44 3S 0.06696 -0.00229 -0.01482 0.00364 0.00010 45 3PX 0.00176 -0.00002 -0.00012 0.01049 0.01909 46 3PY -0.00080 -0.00030 0.00042 -0.00521 -0.00957 47 3PZ 0.00118 -0.00032 -0.00052 0.00767 0.01409 48 4S -0.02592 0.00090 0.00610 0.00036 0.00110 49 4PX -0.00581 -0.00002 -0.00027 -0.00349 -0.00470 50 4PY 0.00245 0.00179 -0.00190 0.00173 0.00242 51 4PZ -0.00361 0.00170 0.00223 -0.00255 -0.00355 52 5XX -0.01531 0.00059 0.00371 -0.00111 0.00113 53 5YY -0.01567 0.00068 0.00332 -0.00095 -0.00039 54 5ZZ -0.01561 0.00032 0.00320 -0.00101 0.00002 55 5XY -0.00019 -0.00032 0.00008 0.00011 -0.00098 56 5XZ 0.00027 -0.00026 -0.00007 -0.00016 0.00142 57 5YZ -0.00007 -0.00007 0.00035 0.00007 -0.00050 58 4 P 1S 0.02732 -0.00090 -0.24251 0.00125 -0.00026 59 2S -0.10204 0.00336 0.90572 -0.00452 0.00100 60 2PX -0.00037 0.00000 0.00261 0.17980 -0.09316 61 2PY 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0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 P 1S -0.00005 0.00000 0.00000 0.00000 0.00000 59 2S 0.00171 0.00000 -0.00001 -0.00002 0.00000 60 2PX -0.00039 0.00000 0.00000 -0.00001 0.00000 61 2PY -0.00024 0.00000 0.00001 -0.00005 -0.00001 62 2PZ -0.00052 0.00000 -0.00003 0.00000 -0.00001 63 3S -0.01020 -0.00036 0.00029 0.00099 -0.00004 64 3PX 0.01026 -0.00002 0.00013 0.00062 0.00031 65 3PY 0.00681 -0.00033 -0.00097 0.00494 0.00042 66 3PZ 0.00945 -0.00065 0.00331 0.00006 0.00077 67 4S -0.01126 -0.00306 0.00111 0.00130 -0.00017 68 4PX 0.00689 0.00007 -0.00002 0.00039 0.00025 69 4PY 0.00137 -0.00198 -0.00069 0.00409 0.00002 70 4PZ 0.00017 -0.00350 0.00385 0.00087 0.00003 71 5XX -0.00180 0.00000 -0.00001 -0.00004 0.00000 72 5YY 0.00192 0.00000 -0.00008 0.00044 -0.00001 73 5ZZ 0.00108 0.00002 0.00036 -0.00015 0.00020 74 5XY 0.00049 0.00001 0.00003 0.00000 0.00003 75 5XZ 0.00005 0.00001 -0.00002 0.00008 0.00002 76 5YZ 0.00056 0.00005 -0.00004 0.00027 0.00006 56 57 58 59 60 56 5XZ 0.00728 57 5YZ 0.00000 0.00647 58 4 P 1S 0.00000 0.00000 2.14657 59 2S 0.00000 -0.00005 -0.15068 2.33765 60 2PX 0.00000 -0.00001 0.00000 0.00000 2.03942 61 2PY -0.00001 -0.00002 0.00000 0.00000 0.00000 62 2PZ -0.00002 -0.00006 0.00000 0.00000 0.00000 63 3S -0.00004 0.00190 0.00006 -0.10182 0.00000 64 3PX 0.00047 0.00101 0.00000 0.00000 -0.03904 65 3PY 0.00070 0.00107 0.00000 0.00000 0.00000 66 3PZ 0.00110 0.00331 0.00000 0.00000 0.00000 67 4S -0.00032 0.00063 0.00289 -0.09103 0.00000 68 4PX 0.00036 0.00036 0.00000 0.00000 -0.00696 69 4PY -0.00003 0.00005 0.00000 0.00000 0.00000 70 4PZ 0.00015 0.00053 0.00000 0.00000 0.00000 71 5XX 0.00000 -0.00001 0.00007 -0.00545 0.00000 72 5YY 0.00013 -0.00006 0.00007 -0.00552 0.00000 73 5ZZ 0.00003 0.00029 0.00007 -0.00555 0.00000 74 5XY 0.00002 0.00003 0.00000 0.00000 0.00000 75 5XZ 0.00007 0.00008 0.00000 0.00000 0.00000 76 5YZ 0.00021 0.00047 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.03933 62 2PZ 0.00000 2.03933 63 3S 0.00000 0.00000 1.05653 64 3PX 0.00000 0.00000 0.00000 0.49547 65 3PY -0.03915 0.00000 0.00000 0.00000 0.49891 66 3PZ 0.00000 -0.03921 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.52250 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.13404 0.00000 69 4PY -0.00686 0.00000 0.00000 0.00000 0.13319 70 4PZ 0.00000 -0.00683 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.01100 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.00935 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.00878 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 0.50028 67 4S 0.00000 0.43458 68 4PX 0.00000 0.00000 0.09627 69 4PY 0.00000 0.00000 0.00000 0.09879 70 4PZ 0.13291 0.00000 0.00000 0.00000 0.09967 71 5XX 0.00000 -0.00197 0.00000 0.00000 0.00000 72 5YY 0.00000 -0.00538 0.00000 0.00000 0.00000 73 5ZZ 0.00000 -0.00659 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 0.00522 72 5YY -0.00040 0.00854 73 5ZZ -0.00036 -0.00089 0.00906 74 5XY 0.00000 0.00000 0.00000 0.00646 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00726 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 5YZ 0.00707 Gross orbital populations: 1 1 1 P 1S 1.99861 2 2S 1.99113 3 2PX 1.98861 4 2PY 1.98869 5 2PZ 1.98864 6 3S 1.35220 7 3PX 0.75650 8 3PY 0.75207 9 3PZ 0.75543 10 4S 0.66249 11 4PX 0.23239 12 4PY 0.24080 13 4PZ 0.23526 14 5XX 0.00158 15 5YY -0.00381 16 5ZZ -0.00071 17 5XY 0.01934 18 5XZ 0.02053 19 5YZ 0.02026 20 2 P 1S 1.99861 21 2S 1.99113 22 2PX 1.98869 23 2PY 1.98853 24 2PZ 1.98871 25 3S 1.35219 26 3PX 0.75147 27 3PY 0.76160 28 3PZ 0.75095 29 4S 0.66249 30 4PX 0.24144 31 4PY 0.22363 32 4PZ 0.24336 33 5XX -0.00426 34 5YY 0.00577 35 5ZZ -0.00615 36 5XY 0.02069 37 5XZ 0.01891 38 5YZ 0.02223 39 3 P 1S 1.99861 40 2S 1.99113 41 2PX 1.98853 42 2PY 1.98874 43 2PZ 1.98866 44 3S 1.35222 45 3PX 0.76130 46 3PY 0.74869 47 3PZ 0.75394 48 4S 0.66249 49 4PX 0.22371 50 4PY 0.24690 51 4PZ 0.23794 52 5XX 0.00579 53 5YY -0.00839 54 5ZZ -0.00240 55 5XY 0.02149 56 5XZ 0.02131 57 5YZ 0.01934 58 4 P 1S 1.99861 59 2S 1.99113 60 2PX 1.98874 61 2PY 1.98862 62 2PZ 1.98858 63 3S 1.35214 64 3PX 0.74852 65 3PY 0.75634 66 3PZ 0.75930 67 4S 0.66251 68 4PX 0.24672 69 4PY 0.23318 70 4PZ 0.22835 71 5XX -0.00836 72 5YY 0.00110 73 5ZZ 0.00306 74 5XY 0.01920 75 5XZ 0.02161 76 5YZ 0.02065 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.692199 0.102458 0.102829 0.102517 2 P 0.102458 14.692205 0.102652 0.102687 3 P 0.102829 0.102652 14.692118 0.102419 4 P 0.102517 0.102687 0.102419 14.692353 Mulliken charges: 1 1 P -0.000003 2 P -0.000002 3 P -0.000019 4 P 0.000024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.000003 2 P -0.000002 3 P -0.000019 4 P 0.000024 APT charges: 1 1 P 0.000001 2 P 0.000019 3 P 0.000014 4 P -0.000034 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.000001 2 P 0.000019 3 P 0.000014 4 P -0.000034 Electronic spatial extent (au): = 510.2282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6520 YY= -51.6601 ZZ= -51.6690 XY= 0.0004 XZ= -0.0005 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0084 YY= 0.0002 ZZ= -0.0086 XY= 0.0004 XZ= -0.0005 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3176 YYY= -0.3367 ZZZ= -0.1448 XYY= -0.5731 XXY= -0.3121 XXZ= 1.0881 XZZ= 0.2555 YZZ= 0.6480 YYZ= -0.9424 XYZ= -2.0996 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -266.4556 YYYY= -266.3575 ZZZZ= -266.3207 XXXY= -0.1573 XXXZ= 0.0920 YYYX= 0.1739 YYYZ= 0.0687 ZZZX= -0.0852 ZZZY= -0.0941 XXYY= -88.6279 XXZZ= -88.5448 YYZZ= -88.5222 XXYZ= 0.0229 YYXZ= -0.0105 ZZXY= -0.0134 N-N= 3.221992524755D+02 E-N=-3.891131689600D+03 KE= 1.360982301453D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.107957 106.044332 2 O -77.107950 106.044250 3 O -77.107942 106.044719 4 O -77.107922 106.046843 5 O -6.580872 15.681075 6 O -6.580781 15.678288 7 O -6.580777 15.678285 8 O -6.580770 15.678285 9 O -4.742277 14.707934 10 O -4.741859 14.702789 11 O -4.741854 14.702817 12 O -4.741845 14.702806 13 O -4.740552 14.716594 14 O -4.740549 14.716587 15 O -4.740517 14.714468 16 O -4.740513 14.714495 17 O -4.740510 14.714482 18 O -4.740421 14.709001 19 O -4.740417 14.709013 20 O -4.740414 14.709015 21 O -0.815586 1.668125 22 O -0.547562 1.972632 23 O -0.547438 1.972527 24 O -0.547302 1.972399 25 O -0.350924 1.582411 26 O -0.300698 1.635185 27 O -0.300682 1.635265 28 O -0.300634 1.635316 29 O -0.272228 1.500752 30 O -0.272006 1.500461 31 V -0.037604 1.602795 32 V -0.037556 1.602715 33 V -0.037530 1.602657 34 V -0.025616 1.431162 35 V -0.025531 1.430909 36 V -0.025453 1.430688 37 V 0.196969 1.007716 38 V 0.235414 1.791720 39 V 0.263570 1.505865 40 V 0.263630 1.506142 41 V 0.263685 1.506354 42 V 0.264845 1.468672 43 V 0.265072 1.469878 44 V 0.307282 2.478811 45 V 0.307334 2.479141 46 V 0.307376 2.479408 47 V 0.385509 2.089261 48 V 0.385541 2.089452 49 V 0.385557 2.089587 50 V 0.439630 1.658153 51 V 0.439680 1.657989 52 V 0.439793 1.658155 53 V 0.527616 2.025863 54 V 0.527662 2.026506 55 V 0.527707 2.027365 56 V 0.546442 2.001333 57 V 0.546508 2.001790 58 V 0.715888 2.140695 59 V 0.715968 2.140350 60 V 0.716033 2.140101 61 V 0.737377 2.032705 62 V 0.737537 2.032911 63 V 0.737680 2.033086 64 V 0.774484 2.508547 65 V 0.815184 2.112174 66 V 0.815459 2.112491 67 V 1.056637 2.506540 68 V 1.056864 2.507025 69 V 1.057051 2.507412 70 V 1.085209 2.575348 71 V 1.085372 2.575960 72 V 1.085533 2.576493 73 V 3.256926 10.945556 74 V 3.421896 11.010251 75 V 3.422073 11.010335 76 V 3.422254 11.010436 Total kinetic energy from orbitals= 1.360982301453D+03 Exact polarizability: 81.111 0.000 81.079 0.001 0.000 81.048 Approx polarizability: 183.118 -0.004 182.961 0.005 0.003 182.805 ******************************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: p4 optimization Storage needed: 17752 in NPA, 23367 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.62661 2 P 1 S Cor( 2S) 1.99949 -6.88293 3 P 1 S Val( 3S) 1.78737 -0.64035 4 P 1 S Ryd( 4S) 0.00692 0.57875 5 P 1 S Ryd( 5S) 0.00002 3.37541 6 P 1 px Cor( 2p) 1.99993 -4.73884 7 P 1 px Val( 3p) 1.05576 -0.19234 8 P 1 px Ryd( 4p) 0.00170 0.32025 9 P 1 py Cor( 2p) 1.99994 -4.73872 10 P 1 py Val( 3p) 1.04930 -0.18829 11 P 1 py Ryd( 4p) 0.00146 0.32465 12 P 1 pz Cor( 2p) 1.99993 -4.73879 13 P 1 pz Val( 3p) 1.05423 -0.19101 14 P 1 pz Ryd( 4p) 0.00162 0.32171 15 P 1 dxy Ryd( 3d) 0.00888 0.72748 16 P 1 dxz Ryd( 3d) 0.01003 0.73288 17 P 1 dyz Ryd( 3d) 0.00905 0.73855 18 P 1 dx2y2 Ryd( 3d) 0.00727 0.71806 19 P 1 dz2 Ryd( 3d) 0.00710 0.71292 20 P 2 S Cor( 1S) 2.00000 -76.62661 21 P 2 S Cor( 2S) 1.99949 -6.88293 22 P 2 S Val( 3S) 1.78736 -0.64035 23 P 2 S Ryd( 4S) 0.00692 0.57875 24 P 2 S Ryd( 5S) 0.00002 3.37541 25 P 2 px Cor( 2p) 1.99994 -4.73871 26 P 2 px Val( 3p) 1.04843 -0.18796 27 P 2 px Ryd( 4p) 0.00144 0.32500 28 P 2 py Cor( 2p) 1.99992 -4.73895 29 P 2 py Val( 3p) 1.06303 -0.19651 30 P 2 py Ryd( 4p) 0.00194 0.31574 31 P 2 pz Cor( 2p) 1.99994 -4.73868 32 P 2 pz Val( 3p) 1.04783 -0.18718 33 P 2 pz Ryd( 4p) 0.00139 0.32587 34 P 2 dxy Ryd( 3d) 0.00996 0.73028 35 P 2 dxz Ryd( 3d) 0.00787 0.73625 36 P 2 dyz Ryd( 3d) 0.01033 0.74506 37 P 2 dx2y2 Ryd( 3d) 0.00842 0.72531 38 P 2 dz2 Ryd( 3d) 0.00576 0.69300 39 P 3 S Cor( 1S) 2.00000 -76.62667 40 P 3 S Cor( 2S) 1.99949 -6.88292 41 P 3 S Val( 3S) 1.78742 -0.64034 42 P 3 S Ryd( 4S) 0.00692 0.57873 43 P 3 S Ryd( 5S) 0.00002 3.37540 44 P 3 px Cor( 2p) 1.99992 -4.73897 45 P 3 px Val( 3p) 1.06265 -0.19649 46 P 3 px Ryd( 4p) 0.00194 0.31575 47 P 3 py Cor( 2p) 1.99995 -4.73864 48 P 3 py Val( 3p) 1.04452 -0.18542 49 P 3 py Ryd( 4p) 0.00129 0.32777 50 P 3 pz Cor( 2p) 1.99993 -4.73876 51 P 3 pz Val( 3p) 1.05209 -0.18974 52 P 3 pz Ryd( 4p) 0.00154 0.32309 53 P 3 dxy Ryd( 3d) 0.00943 0.74118 54 P 3 dxz Ryd( 3d) 0.01081 0.73318 55 P 3 dyz Ryd( 3d) 0.00795 0.73966 56 P 3 dx2y2 Ryd( 3d) 0.00746 0.70812 57 P 3 dz2 Ryd( 3d) 0.00667 0.70769 58 P 4 S Cor( 1S) 2.00000 -76.62651 59 P 4 S Cor( 2S) 1.99949 -6.88296 60 P 4 S Val( 3S) 1.78726 -0.64035 61 P 4 S Ryd( 4S) 0.00692 0.57879 62 P 4 S Ryd( 5S) 0.00002 3.37542 63 P 4 px Cor( 2p) 1.99995 -4.73863 64 P 4 px Val( 3p) 1.04409 -0.18538 65 P 4 px Ryd( 4p) 0.00129 0.32779 66 P 4 py Cor( 2p) 1.99993 -4.73881 67 P 4 py Val( 3p) 1.05549 -0.19198 68 P 4 py Ryd( 4p) 0.00168 0.32066 69 P 4 pz Cor( 2p) 1.99992 -4.73887 70 P 4 pz Val( 3p) 1.05974 -0.19429 71 P 4 pz Ryd( 4p) 0.00181 0.31815 72 P 4 dxy Ryd( 3d) 0.00809 0.73263 73 P 4 dxz Ryd( 3d) 0.00928 0.74773 74 P 4 dyz Ryd( 3d) 0.01078 0.72825 75 P 4 dx2y2 Ryd( 3d) 0.00614 0.70121 76 P 4 dz2 Ryd( 3d) 0.00810 0.72016 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99929 4.94665 0.05406 15.00000 P 2 0.00000 9.99929 4.94665 0.05407 15.00000 P 3 -0.00003 9.99929 4.94669 0.05405 15.00003 P 4 0.00003 9.99929 4.94658 0.05409 14.99997 ======================================================================= * Total * 0.00000 39.99715 19.78658 0.21627 60.00000 Natural Population -------------------------------------------------------- Core 39.99715 ( 99.9929% of 40) Valence 19.78658 ( 98.9329% of 20) Natural Minimal Basis 59.78373 ( 99.6395% of 60) Natural Rydberg Basis 0.21627 ( 0.3605% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 2 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 3 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) P 4 [core]3S( 1.79)3p( 3.16)4S( 0.01)3d( 0.04) 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 59.88381 0.11619 20 6 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 39.99715 ( 99.993% of 40) Valence Lewis 19.88666 ( 99.433% of 20) ================== ============================ Total Lewis 59.88381 ( 99.806% of 60) ----------------------------------------------------- Valence non-Lewis 0.03642 ( 0.061% of 60) Rydberg non-Lewis 0.07977 ( 0.133% of 60) ================== ============================ Total non-Lewis 0.11619 ( 0.194% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98484) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.35%)p14.61( 92.73%)d 0.15( 0.92%) 0.0000 0.0003 0.2503 -0.0293 0.0018 -0.0001 0.2720 0.0160 0.0001 0.7591 -0.0002 0.0001 0.5261 -0.0050 -0.0153 -0.0114 0.0797 -0.0483 0.0128 ( 50.00%) 0.7071* P 2 s( 6.35%)p14.61( 92.73%)d 0.15( 0.92%) 0.0000 0.0003 0.2503 -0.0293 0.0018 0.0000 0.4342 0.0151 -0.0001 -0.6009 0.0072 -0.0001 -0.6143 0.0012 -0.0096 -0.0064 0.0801 -0.0503 0.0117 2. (1.98478) BD ( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.32%)p14.67( 92.76%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2497 0.0292 -0.0018 0.0001 0.7899 -0.0026 -0.0001 -0.4349 0.0044 -0.0001 0.3381 0.0159 0.0738 0.0074 -0.0038 -0.0347 0.0499 ( 50.00%) 0.7071* P 3 s( 6.32%)p14.67( 92.76%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2497 0.0292 -0.0018 -0.0001 -0.7177 0.0057 0.0001 0.5143 -0.0009 -0.0001 0.3843 0.0156 0.0734 0.0008 0.0004 -0.0358 0.0502 3. (1.98483) BD ( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 -0.0001 -0.4653 0.0066 0.0000 -0.4218 -0.0152 0.0001 0.7298 -0.0025 0.0066 -0.0795 -0.0063 0.0337 0.0410 ( 50.00%) 0.7071* P 4 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 0.0003 0.2501 -0.0293 0.0018 0.0001 0.6312 0.0007 0.0001 -0.2859 -0.0159 -0.0001 -0.6685 0.0052 0.0112 -0.0785 -0.0124 0.0320 0.0419 4. (1.98482) BD ( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.34%)p14.64( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 0.0001 0.7558 0.0000 0.0001 -0.1488 -0.0166 0.0001 0.5777 -0.0017 -0.0323 -0.0748 -0.0258 -0.0431 -0.0073 ( 50.00%) 0.7071* P 3 s( 6.33%)p14.64( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0293 -0.0018 -0.0001 -0.5899 0.0073 0.0000 -0.5591 -0.0144 -0.0001 -0.5163 0.0044 -0.0269 -0.0764 -0.0212 -0.0462 -0.0080 5. (1.98480) BD ( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 -0.0001 -0.4310 0.0041 -0.0001 -0.7080 0.0059 0.0000 0.4900 0.0151 0.0723 -0.0109 -0.0172 -0.0352 -0.0482 ( 50.00%) 0.7071* P 4 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 0.0003 0.2499 -0.0292 0.0018 0.0001 0.5031 -0.0010 0.0001 0.7875 -0.0024 -0.0001 0.2321 0.0165 0.0712 -0.0149 -0.0237 -0.0349 -0.0462 6. (1.98485) BD ( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.35%)p14.60( 92.73%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2503 0.0293 -0.0018 -0.0001 0.1473 0.0167 0.0001 0.6218 0.0006 -0.0001 -0.7202 0.0017 0.0263 -0.0321 0.0744 0.0269 -0.0351 ( 50.00%) 0.7071* P 4 s( 6.35%)p14.60( 92.73%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2503 0.0293 -0.0018 0.0000 0.5589 0.0144 -0.0001 -0.4637 0.0064 0.0001 0.6321 -0.0056 0.0220 -0.0264 0.0763 0.0298 -0.0364 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. (1.99949) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99993) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99994) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 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. (1.99949) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0004 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99994) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99992) CR ( 4) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99994) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 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. (1.99949) CR ( 2) P 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99992) CR ( 3) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99995) CR ( 4) P 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 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. (1.99949) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99995) CR ( 3) P 4 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 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 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 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99444) LP ( 1) P 1 s( 81.20%)p 0.23( 18.76%)d 0.00( 0.04%) 0.0000 -0.0001 0.9010 0.0124 -0.0006 0.0001 0.2741 -0.0089 -0.0001 -0.2155 0.0070 -0.0001 -0.2565 0.0083 0.0103 0.0123 -0.0097 -0.0025 -0.0005 28. (1.99444) LP ( 1) P 2 s( 81.20%)p 0.23( 18.76%)d 0.00( 0.04%) 0.0000 -0.0001 0.9010 0.0124 -0.0006 0.0001 0.2099 -0.0068 0.0001 0.3239 -0.0105 0.0001 0.1962 -0.0063 -0.0119 -0.0072 -0.0111 0.0053 0.0036 29. (1.99444) LP ( 1) P 3 s( 81.21%)p 0.23( 18.75%)d 0.00( 0.04%) 0.0000 -0.0001 0.9011 0.0124 -0.0006 -0.0001 -0.3235 0.0105 0.0000 0.1611 -0.0052 -0.0001 -0.2382 0.0077 0.0091 -0.0135 0.0067 -0.0069 0.0009 30. (1.99443) LP ( 1) P 4 s( 81.19%)p 0.23( 18.77%)d 0.00( 0.04%) 0.0000 -0.0001 0.9010 0.0124 -0.0006 0.0000 -0.1605 0.0052 -0.0001 -0.2695 0.0087 0.0001 0.2986 -0.0097 -0.0076 0.0084 0.0141 0.0041 -0.0040 31. (0.01018) RY*( 1) P 1 s( 31.43%)p 0.46( 14.38%)d 1.72( 54.18%) 0.0000 0.0000 0.0225 0.5601 0.0131 0.0000 -0.0526 0.2348 0.0000 0.0413 -0.1842 0.0000 0.0492 -0.2188 0.4023 0.4783 -0.3758 -0.0981 -0.0192 32. (0.00381) RY*( 2) P 1 s( 0.00%)p 1.00( 20.40%)d 3.90( 79.60%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0111 0.2247 0.0000 0.0072 -0.1455 0.0000 -0.0180 0.3631 -0.2204 0.3582 0.1155 0.2615 0.7330 33. (0.00380) RY*( 3) P 1 s( 0.00%)p 1.00( 20.31%)d 3.92( 79.69%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0132 0.2664 0.0000 -0.0180 0.3623 0.0000 0.0010 -0.0194 -0.4306 -0.0539 -0.3658 -0.6621 0.1906 34. (0.00097) RY*( 4) P 1 s( 50.87%)p 0.88( 44.92%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7038 0.1155 0.0000 -0.0226 -0.4239 0.0000 0.0179 0.3330 0.0000 0.0212 0.3968 -0.1116 -0.1339 0.1045 0.0275 0.0044 35. (0.00055) RY*( 5) P 1 s( 0.00%)p 1.00( 17.40%)d 4.75( 82.60%) 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 0.0078 -0.0361 0.0000 -0.0632 0.2911 0.0000 0.0616 -0.2831 -0.4553 0.6327 0.2990 0.1387 -0.3313 36. (0.00055) RY*( 6) P 1 s( 0.00%)p 1.00( 17.42%)d 4.74( 82.58%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0681 -0.3133 0.0000 0.0438 -0.2015 0.0000 0.0362 -0.1663 -0.4293 -0.0809 -0.6737 0.4255 0.0047 37. (0.00004) RY*( 7) P 1 s( 18.06%)p 2.28( 41.14%)d 2.26( 40.79%) 38. (0.00002) RY*( 8) P 1 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 39. (0.00002) RY*( 9) P 1 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 40. (0.00000) RY*(10) P 1 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 41. (0.01018) RY*( 1) P 2 s( 31.43%)p 0.46( 14.38%)d 1.72( 54.18%) 0.0000 0.0000 0.0225 0.5601 0.0131 0.0000 -0.0403 0.1798 0.0000 -0.0622 0.2768 0.0000 -0.0376 0.1673 -0.4627 -0.2801 -0.4318 0.2068 0.1417 42. (0.00380) RY*( 2) P 2 s( 0.00%)p 1.00( 20.34%)d 3.92( 79.66%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0192 0.3866 0.0000 0.0113 -0.2281 0.0000 0.0019 -0.0376 -0.3062 0.4483 -0.2661 -0.6558 0.0307 43. (0.00381) RY*( 3) P 2 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0037 0.0747 0.0000 -0.0096 0.1936 0.0000 0.0198 -0.4002 0.2998 -0.0312 -0.0720 -0.0935 0.8316 44. (0.00097) RY*( 4) P 2 s( 50.87%)p 0.88( 44.92%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7038 0.1155 0.0000 -0.0173 -0.3245 0.0000 -0.0268 -0.5009 0.0000 -0.0163 -0.3029 0.1293 0.0776 0.1202 -0.0573 -0.0403 45. (0.00055) RY*( 5) P 2 s( 0.00%)p 1.00( 17.40%)d 4.75( 82.60%) 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0456 -0.2099 0.0000 -0.0588 0.2700 0.0000 0.0482 -0.2218 -0.2578 0.7567 -0.0018 0.4320 0.0174 46. (0.00055) RY*( 6) P 2 s( 0.00%)p 1.00( 17.43%)d 4.74( 82.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0627 0.2884 0.0000 0.0028 -0.0131 0.0000 0.0626 -0.2882 -0.5200 -0.1887 0.7160 0.0203 0.0814 47. (0.00004) RY*( 7) P 2 s( 18.07%)p 2.28( 41.14%)d 2.26( 40.79%) 48. (0.00002) RY*( 8) P 2 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 49. (0.00002) RY*( 9) P 2 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 50. (0.00000) RY*(10) P 2 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 51. (0.01018) RY*( 1) P 3 s( 31.45%)p 0.46( 14.38%)d 1.72( 54.17%) 0.0000 0.0000 0.0225 0.5602 0.0131 0.0000 0.0621 -0.2770 0.0000 -0.0309 0.1376 0.0000 0.0457 -0.2031 0.3549 -0.5241 0.2606 -0.2683 0.0343 52. (0.00381) RY*( 2) P 3 s( 0.00%)p 1.00( 20.41%)d 3.90( 79.59%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0055 -0.1109 0.0000 -0.0137 0.2769 0.0000 -0.0168 0.3385 -0.2011 -0.1292 0.2252 0.3052 0.7713 53. (0.00379) RY*( 3) P 3 s( 0.00%)p 1.00( 20.32%)d 3.92( 79.68%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0138 -0.2774 0.0000 0.0156 -0.3135 0.0000 -0.0082 0.1655 -0.3544 0.2899 0.3667 -0.6635 0.1117 54. (0.00097) RY*( 4) P 3 s( 50.86%)p 0.88( 44.93%)d 0.08( 4.21%) 0.0000 0.0000 0.0015 0.7037 0.1154 0.0000 0.0267 0.5002 0.0000 -0.0133 -0.2492 0.0000 0.0197 0.3684 -0.0985 0.1459 -0.0733 0.0752 -0.0104 55. (0.00055) RY*( 5) P 3 s( 0.00%)p 1.00( 17.39%)d 4.75( 82.61%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0131 0.0603 0.0000 -0.0798 0.3670 0.0000 -0.0362 0.1666 0.5909 0.5887 0.3580 -0.0260 -0.0399 56. (0.00055) RY*( 6) P 3 s( 0.00%)p 1.00( 17.41%)d 4.74( 82.59%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0573 0.2639 0.0000 -0.0201 0.0922 0.0000 0.0646 -0.2968 -0.3759 -0.0651 0.7148 0.2874 -0.2947 57. (0.00004) RY*( 7) P 3 s( 18.06%)p 2.28( 41.14%)d 2.26( 40.80%) 58. (0.00002) RY*( 8) P 3 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 59. (0.00002) RY*( 9) P 3 s( 0.00%)p 1.00( 63.24%)d 0.58( 36.76%) 60. (0.00000) RY*(10) P 3 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 61. (0.01019) RY*( 1) P 4 s( 31.41%)p 0.46( 14.38%)d 1.73( 54.21%) 0.0000 0.0000 0.0225 0.5599 0.0131 0.0000 0.0308 -0.1375 0.0000 0.0517 -0.2304 0.0000 -0.0572 0.2548 -0.2945 0.3260 0.5470 0.1594 -0.1565 62. (0.00380) RY*( 2) P 4 s( 0.00%)p 1.00( 20.31%)d 3.92( 79.69%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0192 -0.3870 0.0000 -0.0114 0.2299 0.0000 0.0000 -0.0008 -0.3440 -0.2248 0.1841 -0.7697 0.0403 63. (0.00381) RY*( 3) P 4 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0078 -0.1579 0.0000 0.0133 -0.2674 0.0000 0.0162 -0.3267 0.3586 0.2436 0.2878 -0.1252 0.7141 64. (0.00096) RY*( 4) P 4 s( 50.88%)p 0.88( 44.92%)d 0.08( 4.20%) 0.0000 0.0000 0.0015 0.7039 0.1155 0.0000 0.0132 0.2482 0.0000 0.0223 0.4165 0.0000 -0.0248 -0.4614 0.0821 -0.0911 -0.1525 -0.0439 0.0427 65. (0.00055) RY*( 5) P 4 s( 0.00%)p 1.00( 17.42%)d 4.74( 82.58%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0111 -0.0508 0.0000 -0.0681 0.3134 0.0000 -0.0556 0.2559 0.5683 0.5592 -0.0202 -0.3175 -0.2981 66. (0.00055) RY*( 6) P 4 s( 0.00%)p 1.00( 17.45%)d 4.73( 82.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0817 0.3756 0.0000 0.0131 -0.0604 0.0000 -0.0321 0.1481 0.4271 -0.5526 0.5526 -0.1139 -0.1391 67. (0.00003) RY*( 7) P 4 s( 4.93%)p11.59( 57.19%)d 7.68( 37.88%) 68. (0.00003) RY*( 8) P 4 s( 13.14%)p 3.59( 47.19%)d 3.02( 39.67%) 69. (0.00002) RY*( 9) P 4 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 70. (0.00000) RY*(10) P 4 s( 99.42%)p 0.01( 0.57%)d 0.00( 0.02%) 71. (0.00605) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 6.35%)p14.61( 92.73%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2503 0.0293 -0.0018 0.0001 -0.2720 -0.0160 -0.0001 -0.7591 0.0002 -0.0001 -0.5261 0.0050 0.0153 0.0114 -0.0797 0.0483 -0.0128 ( 50.00%) -0.7071* P 2 s( 6.35%)p14.61( 92.73%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2503 0.0293 -0.0018 0.0000 -0.4342 -0.0151 0.0001 0.6009 -0.0072 0.0001 0.6143 -0.0012 0.0096 0.0064 -0.0801 0.0503 -0.0117 72. (0.00610) BD*( 1) P 1 - P 3 ( 50.00%) 0.7071* P 1 s( 6.32%)p14.67( 92.76%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2497 0.0292 -0.0018 0.0001 0.7899 -0.0026 -0.0001 -0.4349 0.0044 -0.0001 0.3381 0.0159 0.0738 0.0074 -0.0038 -0.0347 0.0499 ( 50.00%) -0.7071* P 3 s( 6.32%)p14.67( 92.76%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2497 0.0292 -0.0018 -0.0001 -0.7177 0.0057 0.0001 0.5143 -0.0009 -0.0001 0.3843 0.0156 0.0734 0.0008 0.0004 -0.0358 0.0502 73. (0.00606) BD*( 1) P 1 - P 4 ( 50.00%) 0.7071* P 1 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 0.0001 0.4653 -0.0066 0.0000 0.4218 0.0152 -0.0001 -0.7298 0.0025 -0.0066 0.0795 0.0063 -0.0337 -0.0410 ( 50.00%) -0.7071* P 4 s( 6.34%)p14.62( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2501 0.0293 -0.0018 -0.0001 -0.6312 -0.0007 -0.0001 0.2859 0.0159 0.0001 0.6685 -0.0052 -0.0112 0.0785 0.0124 -0.0320 -0.0419 74. (0.00607) BD*( 1) P 2 - P 3 ( 50.00%) 0.7071* P 2 s( 6.34%)p14.64( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0292 -0.0018 0.0001 0.7558 0.0000 0.0001 -0.1488 -0.0166 0.0001 0.5777 -0.0017 -0.0323 -0.0748 -0.0258 -0.0431 -0.0073 ( 50.00%) -0.7071* P 3 s( 6.33%)p14.64( 92.74%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2500 0.0293 -0.0018 -0.0001 -0.5899 0.0073 0.0000 -0.5591 -0.0144 -0.0001 -0.5163 0.0044 -0.0269 -0.0764 -0.0212 -0.0462 -0.0080 75. (0.00609) BD*( 1) P 2 - P 4 ( 50.00%) 0.7071* P 2 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 0.0001 0.4310 -0.0041 0.0001 0.7080 -0.0059 0.0000 -0.4900 -0.0151 -0.0723 0.0109 0.0172 0.0352 0.0482 ( 50.00%) -0.7071* P 4 s( 6.33%)p14.65( 92.75%)d 0.15( 0.92%) 0.0000 -0.0003 -0.2499 0.0292 -0.0018 -0.0001 -0.5031 0.0010 -0.0001 -0.7875 0.0024 0.0001 -0.2321 -0.0165 -0.0712 0.0149 0.0237 0.0349 0.0462 76. (0.00605) BD*( 1) P 3 - P 4 ( 50.00%) 0.7071* P 3 s( 6.35%)p14.60( 92.73%)d 0.15( 0.92%) 0.0000 0.0003 0.2503 -0.0293 0.0018 0.0001 -0.1473 -0.0167 -0.0001 -0.6218 -0.0006 0.0001 0.7202 -0.0017 -0.0263 0.0321 -0.0744 -0.0269 0.0351 ( 50.00%) -0.7071* P 4 s( 6.35%)p14.60( 92.73%)d 0.15( 0.92%) 0.0000 0.0003 0.2503 -0.0293 0.0018 0.0000 -0.5589 -0.0144 0.0001 0.4637 -0.0064 -0.0001 -0.6321 0.0056 -0.0220 0.0264 -0.0763 -0.0298 0.0364 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 50.2 96.8 57.3 69.2 23.2 129.5 307.1 23.2 2. BD ( 1) P 1 - P 3 88.5 147.8 111.5 151.3 23.3 114.5 324.2 23.3 3. BD ( 1) P 1 - P 4 38.3 187.1 41.1 223.6 23.2 133.5 334.5 23.2 4. BD ( 1) P 2 - P 3 127.9 197.0 126.7 167.7 23.2 57.9 44.5 23.2 5. BD ( 1) P 2 - P 4 81.7 238.0 58.4 238.7 23.3 75.1 57.4 23.3 6. BD ( 1) P 3 - P 4 40.7 290.8 41.9 255.3 23.2 130.5 141.4 23.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - P 2 / 51. RY*( 1) P 3 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 53. RY*( 3) P 3 1.17 1.02 0.031 1. BD ( 1) P 1 - P 2 / 61. RY*( 1) P 4 0.85 0.83 0.024 1. BD ( 1) P 1 - P 2 / 62. RY*( 2) P 4 0.97 1.02 0.028 1. BD ( 1) P 1 - P 2 / 72. BD*( 1) P 1 - P 3 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 73. BD*( 1) P 1 - P 4 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 74. BD*( 1) P 2 - P 3 0.60 0.47 0.015 1. BD ( 1) P 1 - P 2 / 75. BD*( 1) P 2 - P 4 0.61 0.47 0.015 2. BD ( 1) P 1 - P 3 / 41. RY*( 1) P 2 0.85 0.83 0.024 2. BD ( 1) P 1 - P 3 / 43. RY*( 3) P 2 1.24 1.02 0.032 2. BD ( 1) P 1 - P 3 / 61. RY*( 1) P 4 0.86 0.83 0.024 2. BD ( 1) P 1 - P 3 / 63. RY*( 3) P 4 1.24 1.02 0.032 2. BD ( 1) P 1 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.47 0.015 2. BD ( 1) P 1 - P 3 / 73. BD*( 1) P 1 - P 4 0.61 0.46 0.015 2. BD ( 1) P 1 - P 3 / 74. BD*( 1) P 2 - P 3 0.61 0.46 0.015 2. BD ( 1) P 1 - P 3 / 76. BD*( 1) P 3 - P 4 0.61 0.47 0.015 3. BD ( 1) P 1 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 42. RY*( 2) P 2 0.86 1.02 0.026 3. BD ( 1) P 1 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 3. BD ( 1) P 1 - P 4 / 52. RY*( 2) P 3 0.64 1.02 0.023 3. BD ( 1) P 1 - P 4 / 53. RY*( 3) P 3 0.59 1.02 0.022 3. BD ( 1) P 1 - P 4 / 71. BD*( 1) P 1 - P 2 0.60 0.47 0.015 3. BD ( 1) P 1 - P 4 / 72. BD*( 1) P 1 - P 3 0.61 0.47 0.015 3. BD ( 1) P 1 - P 4 / 75. BD*( 1) P 2 - P 4 0.61 0.47 0.015 3. BD ( 1) P 1 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 4. BD ( 1) P 2 - P 3 / 31. RY*( 1) P 1 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 33. RY*( 3) P 1 0.78 1.02 0.025 4. BD ( 1) P 2 - P 3 / 61. RY*( 1) P 4 0.85 0.83 0.024 4. BD ( 1) P 2 - P 3 / 62. RY*( 2) P 4 0.89 1.02 0.027 4. BD ( 1) P 2 - P 3 / 71. BD*( 1) P 1 - P 2 0.60 0.47 0.015 4. BD ( 1) P 2 - P 3 / 72. BD*( 1) P 1 - P 3 0.61 0.46 0.015 4. BD ( 1) P 2 - P 3 / 75. BD*( 1) P 2 - P 4 0.61 0.47 0.015 4. BD ( 1) P 2 - P 3 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 5. BD ( 1) P 2 - P 4 / 31. RY*( 1) P 1 0.86 0.83 0.024 5. BD ( 1) P 2 - P 4 / 32. RY*( 2) P 1 1.22 1.02 0.032 5. BD ( 1) P 2 - P 4 / 51. RY*( 1) P 3 0.85 0.83 0.024 5. BD ( 1) P 2 - P 4 / 52. RY*( 2) P 3 1.15 1.02 0.031 5. BD ( 1) P 2 - P 4 / 71. BD*( 1) P 1 - P 2 0.61 0.47 0.015 5. BD ( 1) P 2 - P 4 / 73. BD*( 1) P 1 - P 4 0.61 0.47 0.015 5. BD ( 1) P 2 - P 4 / 74. BD*( 1) P 2 - P 3 0.61 0.47 0.015 5. BD ( 1) P 2 - P 4 / 76. BD*( 1) P 3 - P 4 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 31. RY*( 1) P 1 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 33. RY*( 3) P 1 1.05 1.02 0.029 6. BD ( 1) P 3 - P 4 / 41. RY*( 1) P 2 0.85 0.83 0.024 6. BD ( 1) P 3 - P 4 / 42. RY*( 2) P 2 0.99 1.02 0.029 6. BD ( 1) P 3 - P 4 / 72. BD*( 1) P 1 - P 3 0.61 0.47 0.015 6. BD ( 1) P 3 - P 4 / 73. BD*( 1) P 1 - P 4 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 74. BD*( 1) P 2 - P 3 0.60 0.47 0.015 6. BD ( 1) P 3 - P 4 / 75. BD*( 1) P 2 - P 4 0.60 0.47 0.015 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P4) 1. BD ( 1) P 1 - P 2 1.98484 -0.43306 53(v),62(v),61(v),51(v) 75(g),72(g),73(g),74(g) 2. BD ( 1) P 1 - P 3 1.98478 -0.43253 63(v),43(v),61(v),41(v) 74(g),73(g),76(g),71(g) 3. BD ( 1) P 1 - P 4 1.98483 -0.43296 42(v),41(v),51(v),52(v) 72(g),75(g),71(g),76(g) 53(v) 4. BD ( 1) P 2 - P 3 1.98482 -0.43279 62(v),61(v),31(v),33(v) 72(g),75(g),76(g),71(g) 5. BD ( 1) P 2 - P 4 1.98480 -0.43271 32(v),52(v),31(v),51(v) 74(g),73(g),71(g),76(g) 6. BD ( 1) P 3 - P 4 1.98485 -0.43311 33(v),42(v),31(v),41(v) 72(g),75(g),74(g),73(g) 7. CR ( 1) P 1 2.00000 -76.62662 8. CR ( 2) P 1 1.99949 -6.88277 9. CR ( 3) P 1 1.99993 -4.73882 10. CR ( 4) P 1 1.99994 -4.73870 11. CR ( 5) P 1 1.99993 -4.73877 12. CR ( 1) P 2 2.00000 -76.62662 13. CR ( 2) P 2 1.99949 -6.88277 14. CR ( 3) P 2 1.99994 -4.73870 15. CR ( 4) P 2 1.99992 -4.73893 16. CR ( 5) P 2 1.99994 -4.73867 17. CR ( 1) P 3 2.00000 -76.62667 18. CR ( 2) P 3 1.99949 -6.88275 19. CR ( 3) P 3 1.99992 -4.73894 20. CR ( 4) P 3 1.99995 -4.73863 21. CR ( 5) P 3 1.99993 -4.73875 22. CR ( 1) P 4 2.00000 -76.62652 23. CR ( 2) P 4 1.99949 -6.88279 24. CR ( 3) P 4 1.99995 -4.73862 25. CR ( 4) P 4 1.99993 -4.73879 26. CR ( 5) P 4 1.99992 -4.73885 27. LP ( 1) P 1 1.99444 -0.58796 28. LP ( 1) P 2 1.99444 -0.58796 29. LP ( 1) P 3 1.99444 -0.58798 30. LP ( 1) P 4 1.99443 -0.58793 31. RY*( 1) P 1 0.01018 0.39484 32. RY*( 2) P 1 0.00381 0.58764 33. RY*( 3) P 1 0.00380 0.58805 34. RY*( 4) P 1 0.00097 0.52745 35. RY*( 5) P 1 0.00055 0.63834 36. RY*( 6) P 1 0.00055 0.63828 37. RY*( 7) P 1 0.00004 0.69949 38. RY*( 8) P 1 0.00002 0.54910 39. RY*( 9) P 1 0.00002 0.54902 40. RY*( 10) P 1 0.00000 3.35497 41. RY*( 1) P 2 0.01018 0.39484 42. RY*( 2) P 2 0.00380 0.58792 43. RY*( 3) P 2 0.00381 0.58778 44. RY*( 4) P 2 0.00097 0.52745 45. RY*( 5) P 2 0.00055 0.63832 46. RY*( 6) P 2 0.00055 0.63829 47. RY*( 7) P 2 0.00004 0.69949 48. RY*( 8) P 2 0.00002 0.54904 49. RY*( 9) P 2 0.00002 0.54908 50. RY*( 10) P 2 0.00000 3.35497 51. RY*( 1) P 3 0.01018 0.39480 52. RY*( 2) P 3 0.00381 0.58761 53. RY*( 3) P 3 0.00379 0.58803 54. RY*( 4) P 3 0.00097 0.52743 55. RY*( 5) P 3 0.00055 0.63838 56. RY*( 6) P 3 0.00055 0.63834 57. RY*( 7) P 3 0.00004 0.69951 58. RY*( 8) P 3 0.00002 0.54902 59. RY*( 9) P 3 0.00002 0.54900 60. RY*( 10) P 3 0.00000 3.35498 61. RY*( 1) P 4 0.01019 0.39490 62. RY*( 2) P 4 0.00380 0.58802 63. RY*( 3) P 4 0.00381 0.58778 64. RY*( 4) P 4 0.00096 0.52750 65. RY*( 5) P 4 0.00055 0.63825 66. RY*( 6) P 4 0.00055 0.63816 67. RY*( 7) P 4 0.00003 0.59026 68. RY*( 8) P 4 0.00003 0.65833 69. RY*( 9) P 4 0.00002 0.54914 70. RY*( 10) P 4 0.00000 3.35495 71. BD*( 1) P 1 - P 2 0.00605 0.03253 72. BD*( 1) P 1 - P 3 0.00610 0.03207 73. BD*( 1) P 1 - P 4 0.00606 0.03245 74. BD*( 1) P 2 - P 3 0.00607 0.03229 75. BD*( 1) P 2 - P 4 0.00609 0.03224 76. BD*( 1) P 3 - P 4 0.00605 0.03257 ------------------------------- Total Lewis 59.88381 ( 99.8063%) Valence non-Lewis 0.03642 ( 0.0607%) Rydberg non-Lewis 0.07977 ( 0.1330%) ------------------------------- 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 --- -10.0852 -7.6669 -5.8941 -0.0046 -0.0040 -0.0026 Low frequencies --- 367.4060 367.7729 463.7825 Diagonal vibrational polarizability: 0.2139477 0.2149114 0.2161014 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 -- 367.4060 367.7729 463.7825 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 2.4634 2.4683 3.9253 IR Inten -- 0.0000 0.0000 1.7272 Atom AN X Y Z X Y Z X Y Z 1 15 0.22 -0.20 0.40 0.32 0.39 0.02 -0.42 0.27 0.01 2 15 0.02 0.25 -0.43 0.44 -0.22 -0.11 0.26 0.41 -0.08 3 15 -0.14 0.29 0.39 -0.30 -0.37 0.16 0.43 -0.26 -0.01 4 15 -0.09 -0.34 -0.36 -0.45 0.20 -0.07 -0.26 -0.42 0.08 4 5 6 A A A Frequencies -- 464.2390 464.6132 607.4141 Red. masses -- 30.9738 30.9738 30.9738 Frc consts -- 3.9330 3.9394 6.7331 IR Inten -- 1.7211 1.7162 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.31 -0.05 0.38 0.06 -0.38 -0.34 -0.32 0.25 0.30 2 15 0.38 0.14 0.32 -0.06 0.38 0.30 -0.24 -0.37 -0.23 3 15 -0.37 -0.13 -0.29 0.14 -0.30 0.39 0.37 -0.19 0.28 4 15 0.30 0.05 -0.41 -0.13 0.30 -0.36 0.19 0.31 -0.35 ------------------- - 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 -- 543.54572 543.76452 543.98944 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. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15935 0.15929 0.15922 Rotational constants (GHZ): 3.32031 3.31898 3.31760 Zero-point vibrational energy 16360.3 (Joules/Mol) 3.91020 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 528.61 529.14 667.28 667.94 668.47 (Kelvin) 873.93 Zero-point correction= 0.006231 (Hartree/Particle) Thermal correction to Energy= 0.010660 Thermal correction to Enthalpy= 0.011604 Thermal correction to Gibbs Free Energy= -0.022516 Sum of electronic and zero-point Energies= -1365.435598 Sum of electronic and thermal Energies= -1365.431169 Sum of electronic and thermal Enthalpies= -1365.430225 Sum of electronic and thermal Free Energies= -1365.464346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.689 14.044 71.813 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.357 Rotational 0.889 2.981 26.578 Vibrational 4.912 8.082 4.879 Vibration 1 0.740 1.539 1.091 Vibration 2 0.740 1.539 1.089 Vibration 3 0.821 1.330 0.755 Vibration 4 0.822 1.329 0.754 Vibration 5 0.822 1.329 0.753 Vibration 6 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.227378D+11 10.356748 23.847293 Total V=0 0.167088D+14 13.222944 30.446954 Vib (Bot) 0.292245D-02 -2.534253 -5.835334 Vib (Bot) 1 0.496401D+00 -0.304167 -0.700371 Vib (Bot) 2 0.495782D+00 -0.304709 -0.701618 Vib (Bot) 3 0.365592D+00 -0.437004 -1.006238 Vib (Bot) 4 0.365093D+00 -0.437596 -1.007603 Vib (Bot) 5 0.364685D+00 -0.438082 -1.008721 Vib (Bot) 6 0.243952D+00 -0.612695 -1.410783 Vib (V=0) 0.214755D+01 0.331943 0.764326 Vib (V=0) 1 0.120457D+01 0.080831 0.186120 Vib (V=0) 2 0.120413D+01 0.080674 0.185758 Vib (V=0) 3 0.111940D+01 0.048986 0.112793 Vib (V=0) 4 0.111911D+01 0.048871 0.112531 Vib (V=0) 5 0.111887D+01 0.048778 0.112316 Vib (V=0) 6 0.105634D+01 0.023803 0.054809 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.542046D+08 7.734036 17.808276 Rotational 0.143537D+06 5.156965 11.874351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000203042 0.000063410 0.000111106 2 15 0.000172911 0.000040137 -0.000118131 3 15 -0.000097867 0.000168774 0.000065517 4 15 0.000127998 -0.000272320 -0.000058492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272320 RMS 0.000141237 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000210794 RMS 0.000124753 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 0.13100 R2 -0.00487 0.12984 R3 -0.01152 -0.00492 0.13094 R4 -0.01151 -0.00492 0.00451 0.13073 R5 0.00075 -0.00248 0.00073 0.00072 0.10753 R6 0.00450 -0.00489 -0.01151 -0.01152 0.00076 D1 0.01295 -0.01600 0.01298 0.01296 -0.03570 R6 D1 R6 0.13104 D1 0.01295 0.01969 ITU= 0 Eigenvalues --- 0.10812 0.12030 0.12633 0.12652 0.14104 Eigenvalues --- 0.15846 Angle between quadratic step and forces= 8.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073129 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18927 0.00018 0.00000 0.00142 0.00142 4.19069 R2 4.19117 -0.00009 0.00000 -0.00048 -0.00048 4.19070 R3 4.18954 0.00013 0.00000 0.00115 0.00115 4.19070 R4 4.19028 0.00003 0.00000 0.00042 0.00042 4.19070 R5 4.19040 0.00002 0.00000 0.00030 0.00030 4.19069 R6 4.18906 0.00021 0.00000 0.00163 0.00163 4.19069 D1 -1.23143 0.00007 0.00000 0.00047 0.00047 -1.23096 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-4.238365D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2169 -DE/DX = 0.0002 ! ! R2 R(1,3) 2.2179 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.217 -DE/DX = 0.0001 ! ! R4 R(2,3) 2.2174 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2175 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2168 -DE/DX = 0.0002 ! ! D1 D(2,1,3,4) -70.5559 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-145|Freq|RB3LYP|6-31G(d,p)|P4|JX3515|18-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||p4 optimization||0,1|P,0.1649189755,0.3135118123,-0.0527918 166|P,2.1044972504,0.8611375756,-0.9761805957|P,1.7928073841,1.1495931 363,1.2001699467|P,1.97370772,-0.8972505143,0.3684772156||Version=EM64 W-G09RevD.01|State=1-A|HF=-1365.4418294|RMSD=6.574e-009|RMSF=1.412e-00 4|ZeroPoint=0.0062313|Thermal=0.0106602|Dipole=0.0000231,-0.0001231,-0 .0000286|DipoleDeriv=-0.160422,-0.0076531,-0.0336336,-0.0079022,0.0824 383,-0.0010784,-0.0340347,-0.001006,0.0779861,0.0348834,-0.0403827,0.0 889575,-0.0405052,0.0485388,0.0753657,0.0891737,0.0753716,-0.0833648,0 .0719535,-0.0303706,-0.0407325,-0.0300779,-0.0019656,-0.1134758,-0.040 4542,-0.1138015,-0.069946,0.053585,0.0784064,-0.0145915,0.0784853,-0.1 290115,0.0391885,-0.0146848,0.0394359,0.0753248|Polar=81.0736169,0.011 9069,81.0686702,0.0230386,-0.0087838,81.0961664|PG=C01 [X(P4)]|NImag=0 ||0.23120283,0.00502902,0.07130455,0.02212105,0.00059612,0.07418859,-0 .08982109,-0.02922387,0.05404768,0.10273087,-0.01994618,-0.01401931,0. 01043777,0.02666144,0.09357315,0.03122036,0.00842167,-0.02192249,-0.05 865343,-0.04959227,0.18035779,-0.06313105,-0.03990217,-0.05756527,-0.0 0787639,0.00773809,0.02165762,0.07807747,-0.02490466,-0.02177868,-0.02 041365,0.00303906,-0.00484771,-0.00398729,0.01980353,0.12700414,-0.037 95659,-0.02187258,-0.04034517,0.00815679,-0.02416070,-0.11276048,0.026 62131,0.07479119,0.17145353,-0.07825069,0.06409702,-0.01860345,-0.0050 3339,-0.01445334,0.00577545,-0.00707004,0.00206207,0.00317848,0.090354 12,0.03982182,-0.03550656,0.00937977,-0.00047663,-0.07470612,0.0451578 9,0.01236056,-0.10037774,-0.02875791,-0.05170575,0.21059043,-0.0153848 2,0.01285479,-0.01192092,-0.00355104,0.06331520,-0.04567482,0.00928634 ,-0.05039024,-0.01834788,0.00964952,-0.02577975,0.07594362||0.00020304 ,-0.00006341,-0.00011111,-0.00017291,-0.00004014,0.00011813,0.00009787 ,-0.00016877,-0.00006552,-0.00012800,0.00027232,0.00005849|||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 14:41:39 2016.