Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2432. 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 16-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hbb15\Desktop\Computational Labs\Molecular Modelling 2 \1styearlab\Haj_P2_opt_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; ------------------------------ P2 small molecule optimisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. -0.36138 P 0. 0. 0.36138 Add virtual bond connecting atoms P2 and P1 Dist= 1.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7228 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 0.000000 0.000000 -0.361381 2 15 0 0.000000 0.000000 0.361381 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.361381 2 15 0 0.000000 0.000000 -0.361381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 62.4686246 62.4686246 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 164.7358092642 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 8.39D-05 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -674.912498375 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 1.9691 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -77.74696 -77.74661 -8.45338 -6.94674 -5.85739 Alpha occ. eigenvalues -- -5.73262 -5.73262 -5.31194 -5.31194 -4.86113 Alpha occ. eigenvalues -- -0.89644 -0.56756 -0.56756 -0.39234 -0.14927 Alpha virt. eigenvalues -- 0.01935 0.01935 0.13823 0.13823 0.16874 Alpha virt. eigenvalues -- 0.16875 0.17278 0.19272 0.30816 0.38552 Alpha virt. eigenvalues -- 0.38552 0.44393 0.70340 0.70340 0.88446 Alpha virt. eigenvalues -- 0.99454 0.99454 1.71404 1.71404 1.73937 Alpha virt. eigenvalues -- 3.10408 3.18770 18.71027 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -77.74696 -77.74661 -8.45338 -6.94674 -5.85739 1 1 P 1S 0.70513 0.70442 -0.16604 -0.20418 -0.09304 2 2S 0.02294 0.01151 0.57643 0.75955 0.36671 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00123 -0.00123 -0.28110 -0.00710 0.59961 6 3S 0.05004 -0.01561 -0.01528 -0.08960 0.02723 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.02352 0.00287 -0.00719 0.03774 -0.01722 10 4S -0.05178 0.00153 0.00614 0.04178 -0.00377 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.01158 -0.00109 -0.00884 -0.00927 0.01529 14 5XX -0.00213 0.00645 -0.00471 0.01172 -0.00422 15 5YY -0.00213 0.00645 -0.00471 0.01172 -0.00422 16 5ZZ 0.00333 0.00398 0.01935 -0.00138 -0.00386 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 P 1S -0.70513 0.70442 -0.16604 0.20418 -0.09304 21 2S -0.02294 0.01151 0.57643 -0.75955 0.36671 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00123 0.00123 0.28110 -0.00710 -0.59961 25 3S -0.05004 -0.01561 -0.01528 0.08960 0.02723 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.02352 -0.00287 0.00719 0.03774 0.01722 29 4S 0.05178 0.00153 0.00614 -0.04178 -0.00377 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.01158 0.00109 0.00884 -0.00927 -0.01529 33 5XX 0.00213 0.00645 -0.00471 -0.01172 -0.00422 34 5YY 0.00213 0.00645 -0.00471 -0.01172 -0.00422 35 5ZZ -0.00333 0.00398 0.01935 0.00138 -0.00386 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O Eigenvalues -- -5.73262 -5.73262 -5.31194 -5.31194 -4.86113 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.02657 2 2S 0.00000 0.00000 0.00000 0.00000 -0.11407 3 2PX 0.68106 0.00000 0.72664 0.00000 0.00000 4 2PY 0.00000 0.68106 0.00000 0.72664 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.79074 6 3S 0.00000 0.00000 0.00000 0.00000 0.11861 7 3PX 0.00480 0.00000 0.01623 0.00000 0.00000 8 3PY 0.00000 0.00480 0.00000 0.01623 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04232 10 4S 0.00000 0.00000 0.00000 0.00000 -0.18954 11 4PX -0.00017 0.00000 -0.00110 0.00000 0.00000 12 4PY 0.00000 -0.00017 0.00000 -0.00110 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.04056 14 5XX 0.00000 0.00000 0.00000 0.00000 -0.00724 15 5YY 0.00000 0.00000 0.00000 0.00000 -0.00724 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00255 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.02061 0.00000 -0.00793 0.00000 0.00000 19 5YZ 0.00000 -0.02061 0.00000 -0.00793 0.00000 20 2 P 1S 0.00000 0.00000 0.00000 0.00000 -0.02657 21 2S 0.00000 0.00000 0.00000 0.00000 0.11407 22 2PX 0.68106 0.00000 -0.72664 0.00000 0.00000 23 2PY 0.00000 0.68106 0.00000 -0.72664 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.79074 25 3S 0.00000 0.00000 0.00000 0.00000 -0.11861 26 3PX 0.00480 0.00000 -0.01623 0.00000 0.00000 27 3PY 0.00000 0.00480 0.00000 -0.01623 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04232 29 4S 0.00000 0.00000 0.00000 0.00000 0.18954 30 4PX -0.00017 0.00000 0.00110 0.00000 0.00000 31 4PY 0.00000 -0.00017 0.00000 0.00110 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.04056 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00724 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00724 35 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.00255 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02061 0.00000 -0.00793 0.00000 0.00000 38 5YZ 0.00000 0.02061 0.00000 -0.00793 0.00000 11 12 13 14 15 (SGG)--O (PIU)--O (PIU)--O (SGU)--O (SGG)--O Eigenvalues -- -0.89644 -0.56756 -0.56756 -0.39234 -0.14927 1 1 P 1S 0.06516 0.00000 0.00000 0.04241 -0.00554 2 2S -0.39382 0.00000 0.00000 -0.21016 0.10680 3 2PX 0.00000 -0.27447 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.27447 0.00000 0.00000 5 2PZ 0.03420 0.00000 0.00000 -0.13991 -0.17006 6 3S 0.52019 0.00000 0.00000 0.51185 0.06534 7 3PX 0.00000 0.51554 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.51554 0.00000 0.00000 9 3PZ -0.23616 0.00000 0.00000 0.34573 0.63660 10 4S 0.05271 0.00000 0.00000 0.21523 0.34024 11 4PX 0.00000 0.02054 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.02054 0.00000 0.00000 13 4PZ 0.07688 0.00000 0.00000 0.10067 0.49550 14 5XX 0.00091 0.00000 0.00000 -0.02516 -0.05650 15 5YY 0.00091 0.00000 0.00000 -0.02516 -0.05650 16 5ZZ -0.01721 0.00000 0.00000 -0.05992 0.06682 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.13187 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.13187 0.00000 0.00000 20 2 P 1S 0.06516 0.00000 0.00000 -0.04241 -0.00554 21 2S -0.39382 0.00000 0.00000 0.21016 0.10680 22 2PX 0.00000 -0.27447 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.27447 0.00000 0.00000 24 2PZ -0.03420 0.00000 0.00000 -0.13991 0.17006 25 3S 0.52019 0.00000 0.00000 -0.51185 0.06534 26 3PX 0.00000 0.51554 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.51554 0.00000 0.00000 28 3PZ 0.23616 0.00000 0.00000 0.34573 -0.63660 29 4S 0.05271 0.00000 0.00000 -0.21523 0.34024 30 4PX 0.00000 0.02054 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.02054 0.00000 0.00000 32 4PZ -0.07688 0.00000 0.00000 0.10067 -0.49550 33 5XX 0.00091 0.00000 0.00000 0.02516 -0.05650 34 5YY 0.00091 0.00000 0.00000 0.02516 -0.05650 35 5ZZ -0.01721 0.00000 0.00000 0.05992 0.06682 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.13187 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.13187 0.00000 0.00000 16 17 18 19 20 (PIG)--V (PIG)--V (PIU)--V (PIU)--V (DLTG)-- Eigenvalues -- 0.01935 0.01935 0.13823 0.13823 0.16874 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.13746 0.00000 0.15421 0.00000 0.00000 4 2PY 0.00000 -0.13746 0.00000 0.15421 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.59455 0.00000 -0.45114 0.00000 0.00000 8 3PY 0.00000 0.59455 0.00000 -0.45114 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 1.41110 0.00000 0.66566 0.00000 0.00000 12 4PY 0.00000 1.41110 0.00000 0.66566 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.48432 15 5YY 0.00000 0.00000 0.00000 0.00000 -0.48432 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.09598 0.00000 0.14201 0.00000 0.00000 19 5YZ 0.00000 0.09598 0.00000 0.14201 0.00000 20 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.13746 0.00000 0.15421 0.00000 0.00000 23 2PY 0.00000 0.13746 0.00000 0.15421 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PX -0.59455 0.00000 -0.45114 0.00000 0.00000 27 3PY 0.00000 -0.59455 0.00000 -0.45114 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX -1.41110 0.00000 0.66566 0.00000 0.00000 31 4PY 0.00000 -1.41110 0.00000 0.66566 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00000 0.48432 34 5YY 0.00000 0.00000 0.00000 0.00000 -0.48432 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.09598 0.00000 -0.14201 0.00000 0.00000 38 5YZ 0.00000 0.09598 0.00000 -0.14201 0.00000 21 22 23 24 25 (DLTG)-- (SGU)--V (SGG)--V (SGG)--V (PIG)--V Eigenvalues -- 0.16875 0.17278 0.19272 0.30816 0.38552 1 1 P 1S 0.00000 0.02255 0.04669 -0.00220 0.00000 2 2S 0.00000 -0.12752 -0.02634 -0.09567 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.19212 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.05763 -0.06457 0.18000 0.00000 6 3S 0.00000 0.28507 1.40466 -0.29314 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.87886 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.19024 0.34193 -0.88988 0.00000 10 4S 0.00000 40.33428 -0.96242 0.40617 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 2.64185 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -9.51228 0.75219 1.94882 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0.01867 0.00098 0.00293 35 5ZZ 0.00000 0.00000 -0.01941 -0.00429 -0.00429 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00064 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00064 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01755 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.03576 19 5YZ 0.00000 0.00000 0.00000 0.03576 20 2 P 1S -0.00032 0.00000 0.00000 0.00000 2.15622 21 2S 0.01311 0.00000 0.00000 0.00000 -0.15388 22 2PX 0.00000 0.00000 -0.01593 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.01593 0.00000 24 2PZ -0.00085 0.00000 0.00000 0.00000 0.00000 25 3S 0.03060 0.00000 0.00000 0.00000 0.00123 26 3PX 0.00000 0.00000 0.06767 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.06767 0.00000 28 3PZ -0.01558 0.00000 0.00000 0.00000 0.00000 29 4S 0.03846 0.00000 0.00000 0.00000 -0.00247 30 4PX 0.00000 0.00000 0.00064 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00064 0.00000 32 4PZ -0.01941 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00429 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00429 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00124 0.00000 0.00000 0.00000 -0.00001 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00055 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00055 0.00000 21 22 23 24 25 21 2S 2.53599 22 2PX 0.00000 2.13436 23 2PY 0.00000 0.00000 2.13436 24 2PZ 0.00000 0.00000 0.00000 2.22707 25 3S -0.23423 0.00000 0.00000 0.00000 1.12536 26 3PX 0.00000 -0.07526 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.07526 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.12304 0.00000 29 4S 0.01248 0.00000 0.00000 0.00000 0.21967 30 4PX 0.00000 -0.00096 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00096 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00761 0.00000 33 5XX 0.00140 0.00000 0.00000 0.00000 -0.02675 34 5YY 0.00140 0.00000 0.00000 0.00000 -0.02675 35 5ZZ 0.01117 0.00000 0.00000 0.00000 -0.05148 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.53214 27 3PY 0.00000 0.53214 28 3PZ 0.00000 0.00000 1.16936 29 4S 0.00000 0.00000 0.00000 0.41054 30 4PX 0.01388 0.00000 0.00000 0.00000 0.00085 31 4PY 0.00000 0.01388 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.43284 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.02708 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.02708 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.01001 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.00085 32 4PZ 0.00000 0.52749 33 5XX 0.00000 0.00000 0.00820 34 5YY 0.00000 0.00000 0.00273 0.00820 35 5ZZ 0.00000 0.00000 -0.00158 -0.00158 0.01755 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.03576 38 5YZ 0.00000 0.00000 0.03576 Gross orbital populations: 1 1 1 P 1S 1.99998 2 2S 1.96478 3 2PX 1.99631 4 2PY 1.99631 5 2PZ 2.00113 6 3S 1.21606 7 3PX 0.88834 8 3PY 0.88834 9 3PZ 1.13408 10 4S 0.43014 11 4PX 0.02666 12 4PY 0.02666 13 4PZ 0.24736 14 5XX -0.00815 15 5YY -0.00815 16 5ZZ 0.02275 17 5XY 0.00000 18 5XZ 0.08869 19 5YZ 0.08869 20 2 P 1S 1.99998 21 2S 1.96478 22 2PX 1.99631 23 2PY 1.99631 24 2PZ 2.00113 25 3S 1.21606 26 3PX 0.88834 27 3PY 0.88834 28 3PZ 1.13408 29 4S 0.43014 30 4PX 0.02666 31 4PY 0.02666 32 4PZ 0.24736 33 5XX -0.00815 34 5YY -0.00815 35 5ZZ 0.02275 36 5XY 0.00000 37 5XZ 0.08869 38 5YZ 0.08869 Condensed to atoms (all electrons): 1 2 1 P 15.361596 -0.361596 2 P -0.361596 15.361596 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 Electronic spatial extent (au): = 67.6820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.7020 YY= -20.7020 ZZ= -30.8123 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3701 YY= 3.3701 ZZ= -6.7402 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.9574 YYYY= -20.9574 ZZZZ= -87.2781 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.9858 XXZZ= -15.3397 YYZZ= -15.3397 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.647358092642D+02 E-N=-1.935701970293D+03 KE= 6.963978574208D+02 Symmetry AG KE= 2.777971231448D+02 Symmetry B1G KE= 2.464460690562D-34 Symmetry B2G KE= 3.150963294089D+01 Symmetry B3G KE= 3.150963294089D+01 Symmetry AU KE= 2.332207779792D-33 Symmetry B1U KE= 2.888289681366D+02 Symmetry B2U KE= 3.337625012882D+01 Symmetry B3U KE= 3.337625012882D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.746961 105.983640 2 (SGG)--O -77.746609 106.007650 3 (SGG)--O -8.453378 13.316280 4 (SGU)--O -6.946737 17.719633 5 (SGG)--O -5.857386 14.669648 6 (PIU)--O -5.732622 13.899369 7 (PIU)--O -5.732622 13.899369 8 (PIG)--O -5.311939 15.754816 9 (PIG)--O -5.311939 15.754816 10 (SGU)--O -4.861132 18.586923 11 (SGG)--O -0.896437 3.394790 12 (PIU)--O -0.567562 2.788756 13 (PIU)--O -0.567562 2.788756 14 (SGU)--O -0.392344 2.124289 15 (SGG)--O -0.149272 1.510194 16 (PIG)--V 0.019352 1.155583 17 (PIG)--V 0.019352 1.155583 18 (PIU)--V 0.138228 1.171199 19 (PIU)--V 0.138228 1.171199 20 (DLTG)--V 0.168740 1.819337 21 (DLTG)--V 0.168745 1.819337 22 (SGU)--V 0.172781 0.822995 23 (SGG)--V 0.192719 1.460467 24 (SGG)--V 0.308156 1.606484 25 (PIG)--V 0.385516 1.983307 26 (PIG)--V 0.385516 1.983307 27 (SGU)--V 0.443933 1.446061 28 (PIU)--V 0.703397 2.221377 29 (PIU)--V 0.703397 2.221377 30 (SGU)--V 0.884459 2.798897 31 (DLTU)--V 0.994540 2.345933 32 (DLTU)--V 0.994541 2.345933 33 (PIG)--V 1.714041 2.677483 34 (PIG)--V 1.714041 2.677483 35 (SGG)--V 1.739374 6.035863 36 (SGU)--V 3.104076 10.323773 37 (SGG)--V 3.187697 9.638905 38 (SGU)--V 18.710267 29.716892 Total kinetic energy from orbitals= 6.963978574208D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: P2 small molecule optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 1.99999 -76.30382 2 P 1 S Cor( 2S) 1.99752 -7.12887 3 P 1 S Val( 3S) 1.16636 -0.55625 4 P 1 S Ryd( 4S) 0.05330 1.14467 5 P 1 S Ryd( 5S) 0.00006 4.61112 6 P 1 px Cor( 2p) 1.99982 -5.44885 7 P 1 px Val( 3p) 0.95777 -0.29399 8 P 1 px Ryd( 4p) 0.00980 0.29914 9 P 1 py Cor( 2p) 1.99982 -5.44885 10 P 1 py Val( 3p) 0.95777 -0.29399 11 P 1 py Ryd( 4p) 0.00980 0.29914 12 P 1 pz Cor( 2p) 1.99697 -5.61842 13 P 1 pz Val( 3p) 1.74729 -0.51040 14 P 1 pz Ryd( 4p) 0.03728 0.88743 15 P 1 dxy Ryd( 3d) 0.00000 0.58164 16 P 1 dxz Ryd( 3d) 0.03261 1.11791 17 P 1 dyz Ryd( 3d) 0.03261 1.11791 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.58164 19 P 1 dz2 Ryd( 3d) 0.00123 6.32115 20 P 2 S Cor( 1S) 1.99999 -76.30382 21 P 2 S Cor( 2S) 1.99752 -7.12887 22 P 2 S Val( 3S) 1.16636 -0.55625 23 P 2 S Ryd( 4S) 0.05330 1.14467 24 P 2 S Ryd( 5S) 0.00006 4.61112 25 P 2 px Cor( 2p) 1.99982 -5.44885 26 P 2 px Val( 3p) 0.95777 -0.29399 27 P 2 px Ryd( 4p) 0.00980 0.29914 28 P 2 py Cor( 2p) 1.99982 -5.44885 29 P 2 py Val( 3p) 0.95777 -0.29399 30 P 2 py Ryd( 4p) 0.00980 0.29914 31 P 2 pz Cor( 2p) 1.99697 -5.61842 32 P 2 pz Val( 3p) 1.74729 -0.51040 33 P 2 pz Ryd( 4p) 0.03728 0.88743 34 P 2 dxy Ryd( 3d) 0.00000 0.58164 35 P 2 dxz Ryd( 3d) 0.03261 1.11791 36 P 2 dyz Ryd( 3d) 0.03261 1.11791 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.58164 38 P 2 dz2 Ryd( 3d) 0.00123 6.32115 WARNING: 2 low occupancy (<1.9990e) core orbitals found on P 1 2 low occupancy (<1.9990e) core orbitals found on P 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99413 4.82918 0.17669 15.00000 P 2 0.00000 9.99413 4.82918 0.17669 15.00000 ======================================================================= * Total * 0.00000 19.98826 9.65836 0.35338 30.00000 Natural Population -------------------------------------------------------- Core 19.98826 ( 99.9413% of 20) Valence 9.65836 ( 96.5836% of 10) Natural Minimal Basis 29.64662 ( 98.8221% of 30) Natural Rydberg Basis 0.35338 ( 1.1779% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.17)3p( 3.66)4S( 0.05)3d( 0.07)4p( 0.06) P 2 [core]3S( 1.17)3p( 3.66)4S( 0.05)3d( 0.07)4p( 0.06) 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 29.94124 0.05876 10 3 0 2 0 0 0.10 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 2 low occupancy (<1.9990e) core orbitals found on P 1 2 low occupancy (<1.9990e) core orbitals found on P 2 -------------------------------------------------------- Core 19.98825 ( 99.941% of 20) Valence Lewis 9.95299 ( 99.530% of 10) ================== ============================ Total Lewis 29.94124 ( 99.804% of 30) ----------------------------------------------------- Valence non-Lewis 0.00546 ( 0.018% of 30) Rydberg non-Lewis 0.05330 ( 0.178% of 30) ================== ============================ Total non-Lewis 0.05876 ( 0.196% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 82.61%)p 0.21( 17.39%)d 0.00( 0.00%) 0.0000 0.0000 0.9027 -0.1057 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4158 0.0315 0.0000 0.0000 0.0000 0.0000 -0.0052 ( 50.00%) 0.7071* P 2 s( 82.61%)p 0.21( 17.39%)d 0.00( 0.00%) 0.0000 0.0000 0.9027 -0.1057 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4158 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0052 2. (2.00000) BD ( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9786 -0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1805 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9786 -0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1805 0.0000 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9786 -0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1805 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9786 -0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 0.1805 0.0000 0.0000 4. (1.99999) 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 5. (1.99751) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99982) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99982) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99697) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) 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 10. (1.99751) CR ( 2) P 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99982) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99982) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99697) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.97650) LP ( 1) P 1 s( 19.00%)p 4.26( 80.99%)d 0.00( 0.01%) 0.0000 -0.0008 0.4204 0.1154 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.8922 0.1180 0.0000 0.0000 0.0000 0.0000 0.0096 15. (1.97650) LP ( 1) P 2 s( 19.00%)p 4.26( 80.99%)d 0.00( 0.01%) 0.0000 -0.0008 0.4204 0.1154 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.8922 -0.1180 0.0000 0.0000 0.0000 0.0000 0.0096 16. (0.02456) RY*( 1) P 1 s( 62.34%)p 0.55( 34.10%)d 0.06( 3.56%) 0.0000 0.0000 -0.0065 0.7887 0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1746 0.5572 0.0000 0.0000 0.0000 0.0000 0.1888 17. (0.00177) RY*( 2) P 1 s( 28.30%)p 2.34( 66.31%)d 0.19( 5.39%) 0.0000 0.0000 0.0890 0.5219 -0.0523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.8143 0.0000 0.0000 0.0000 0.0000 0.2322 18. (0.00012) RY*( 3) P 1 s( 0.00%)p 1.00( 84.74%)d 0.18( 15.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1632 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 0.3906 0.0000 0.0000 19. (0.00012) RY*( 4) P 1 s( 0.00%)p 1.00( 84.74%)d 0.18( 15.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1632 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3906 0.0000 0.0000 0.0000 20. (0.00006) RY*( 5) P 1 s( 12.97%)p 0.04( 0.56%)d 6.67( 86.47%) 21. (0.00001) RY*( 6) P 1 s( 94.78%)p 0.01( 0.66%)d 0.05( 4.57%) 22. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 18.52%)d 4.40( 81.48%) 23. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 18.52%)d 4.40( 81.48%) 24. (0.00000) RY*( 9) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.02456) RY*( 1) P 2 s( 62.34%)p 0.55( 34.10%)d 0.06( 3.56%) 0.0000 0.0000 -0.0065 0.7887 0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1746 -0.5572 0.0000 0.0000 0.0000 0.0000 0.1888 27. (0.00177) RY*( 2) P 2 s( 28.30%)p 2.34( 66.31%)d 0.19( 5.39%) 0.0000 0.0000 0.0890 0.5219 -0.0523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.8143 0.0000 0.0000 0.0000 0.0000 0.2322 28. (0.00012) RY*( 3) P 2 s( 0.00%)p 1.00( 84.74%)d 0.18( 15.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1632 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3906 0.0000 0.0000 29. (0.00012) RY*( 4) P 2 s( 0.00%)p 1.00( 84.74%)d 0.18( 15.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1632 0.9060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3906 0.0000 0.0000 0.0000 30. (0.00006) RY*( 5) P 2 s( 12.97%)p 0.04( 0.56%)d 6.67( 86.47%) 31. (0.00001) RY*( 6) P 2 s( 94.78%)p 0.01( 0.66%)d 0.05( 4.57%) 32. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 18.52%)d 4.40( 81.48%) 33. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 18.52%)d 4.40( 81.48%) 34. (0.00000) RY*( 9) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00525) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 82.61%)p 0.21( 17.39%)d 0.00( 0.00%) 0.0000 0.0000 -0.9027 0.1057 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4158 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0052 ( 50.00%) -0.7071* P 2 s( 82.61%)p 0.21( 17.39%)d 0.00( 0.00%) 0.0000 0.0000 -0.9027 0.1057 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4158 0.0315 0.0000 0.0000 0.0000 0.0000 0.0052 37. (0.00011) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9786 -0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1805 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9786 -0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1805 0.0000 0.0000 0.0000 38. (0.00011) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9786 -0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1805 0.0000 0.0000 ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9786 -0.0984 0.0000 0.0000 0.0000 0.0000 0.0000 0.1805 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) P 1 - P 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 3) P 1 - P 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 14. LP ( 1) P 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1) P 2 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - P 2 / 17. RY*( 2) P 1 2.81 6.00 0.116 1. BD ( 1) P 1 - P 2 / 27. RY*( 2) P 2 2.81 6.00 0.116 4. CR ( 1) P 1 / 16. RY*( 1) P 1 1.29 77.06 0.283 4. CR ( 1) P 1 / 17. RY*( 2) P 1 0.60 78.71 0.194 4. CR ( 1) P 1 / 26. RY*( 1) P 2 1.50 77.06 0.305 5. CR ( 2) P 1 / 16. RY*( 1) P 1 6.63 7.89 0.205 5. CR ( 2) P 1 / 17. RY*( 2) P 1 2.13 9.54 0.127 5. CR ( 2) P 1 / 26. RY*( 1) P 2 11.61 7.89 0.272 5. CR ( 2) P 1 / 27. RY*( 2) P 2 3.60 9.54 0.165 8. CR ( 5) P 1 / 16. RY*( 1) P 1 0.51 6.38 0.051 8. CR ( 5) P 1 / 20. RY*( 5) P 1 1.33 9.34 0.100 8. CR ( 5) P 1 / 21. RY*( 6) P 1 2.22 11.78 0.144 8. CR ( 5) P 1 / 27. RY*( 2) P 2 1.93 8.02 0.111 8. CR ( 5) P 1 / 30. RY*( 5) P 2 1.70 9.34 0.113 8. CR ( 5) P 1 / 31. RY*( 6) P 2 2.07 11.78 0.139 8. CR ( 5) P 1 / 36. BD*( 1) P 1 - P 2 12.32 8.17 0.283 9. CR ( 1) P 2 / 16. RY*( 1) P 1 1.50 77.06 0.305 9. CR ( 1) P 2 / 26. RY*( 1) P 2 1.29 77.06 0.283 9. CR ( 1) P 2 / 27. RY*( 2) P 2 0.60 78.71 0.194 10. CR ( 2) P 2 / 16. RY*( 1) P 1 11.61 7.89 0.272 10. CR ( 2) P 2 / 17. RY*( 2) P 1 3.60 9.54 0.165 10. CR ( 2) P 2 / 26. RY*( 1) P 2 6.63 7.89 0.205 10. CR ( 2) P 2 / 27. RY*( 2) P 2 2.13 9.54 0.127 13. CR ( 5) P 2 / 17. RY*( 2) P 1 1.93 8.02 0.111 13. CR ( 5) P 2 / 20. RY*( 5) P 1 1.70 9.34 0.113 13. CR ( 5) P 2 / 21. RY*( 6) P 1 2.07 11.78 0.139 13. CR ( 5) P 2 / 26. RY*( 1) P 2 0.51 6.38 0.051 13. CR ( 5) P 2 / 30. RY*( 5) P 2 1.33 9.34 0.100 13. CR ( 5) P 2 / 31. RY*( 6) P 2 2.22 11.78 0.144 13. CR ( 5) P 2 / 36. BD*( 1) P 1 - P 2 12.32 8.17 0.283 14. LP ( 1) P 1 / 16. RY*( 1) P 1 12.91 1.38 0.119 14. LP ( 1) P 1 / 17. RY*( 2) P 1 2.35 3.03 0.076 14. LP ( 1) P 1 / 20. RY*( 5) P 1 0.85 4.35 0.055 14. LP ( 1) P 1 / 21. RY*( 6) P 1 2.21 6.79 0.110 14. LP ( 1) P 1 / 26. RY*( 1) P 2 30.83 1.38 0.184 14. LP ( 1) P 1 / 27. RY*( 2) P 2 3.91 3.03 0.098 14. LP ( 1) P 1 / 30. RY*( 5) P 2 3.17 4.35 0.105 14. LP ( 1) P 1 / 31. RY*( 6) P 2 3.73 6.79 0.143 14. LP ( 1) P 1 / 36. BD*( 1) P 1 - P 2 2.10 3.18 0.073 15. LP ( 1) P 2 / 16. RY*( 1) P 1 30.83 1.38 0.184 15. LP ( 1) P 2 / 17. RY*( 2) P 1 3.91 3.03 0.098 15. LP ( 1) P 2 / 20. RY*( 5) P 1 3.17 4.35 0.105 15. LP ( 1) P 2 / 21. RY*( 6) P 1 3.73 6.79 0.143 15. LP ( 1) P 2 / 26. RY*( 1) P 2 12.91 1.38 0.119 15. LP ( 1) P 2 / 27. RY*( 2) P 2 2.35 3.03 0.076 15. LP ( 1) P 2 / 30. RY*( 5) P 2 0.85 4.35 0.055 15. LP ( 1) P 2 / 31. RY*( 6) P 2 2.21 6.79 0.110 15. LP ( 1) P 2 / 36. BD*( 1) P 1 - P 2 2.10 3.18 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2) 1. BD ( 1) P 1 - P 2 2.00000 -3.59790 17(g),27(g) 2. BD ( 2) P 1 - P 2 2.00000 -0.71339 3. BD ( 3) P 1 - P 2 2.00000 -0.71339 4. CR ( 1) P 1 1.99999 -76.30381 26(v),16(g),17(g) 5. CR ( 2) P 1 1.99751 -7.13086 26(v),16(g),27(v),17(g) 6. CR ( 3) P 1 1.99982 -5.44885 7. CR ( 4) P 1 1.99982 -5.44885 8. CR ( 5) P 1 1.99697 -5.61825 36(g),21(g),31(v),27(v) 30(v),20(g),16(g) 9. CR ( 1) P 2 1.99999 -76.30381 16(v),26(g),27(g) 10. CR ( 2) P 2 1.99751 -7.13086 16(v),26(g),17(v),27(g) 11. CR ( 3) P 2 1.99982 -5.44885 12. CR ( 4) P 2 1.99982 -5.44885 13. CR ( 5) P 2 1.99697 -5.61825 36(g),31(g),21(v),17(v) 20(v),30(g),26(g) 14. LP ( 1) P 1 1.97650 -0.62749 26(v),16(g),27(v),31(v) 30(v),17(g),21(g),36(g) 20(g) 15. LP ( 1) P 2 1.97650 -0.62749 16(v),26(g),17(v),21(v) 20(v),27(g),31(g),36(g) 30(g) 16. RY*( 1) P 1 0.02456 0.75678 17. RY*( 2) P 1 0.00177 2.40587 18. RY*( 3) P 1 0.00012 0.47285 19. RY*( 4) P 1 0.00012 0.47285 20. RY*( 5) P 1 0.00006 3.72558 21. RY*( 6) P 1 0.00001 6.16086 22. RY*( 7) P 1 0.00000 0.92609 23. RY*( 8) P 1 0.00000 0.92609 24. RY*( 9) P 1 0.00000 0.58164 25. RY*( 10) P 1 0.00000 0.58164 26. RY*( 1) P 2 0.02456 0.75678 27. RY*( 2) P 2 0.00177 2.40587 28. RY*( 3) P 2 0.00012 0.47285 29. RY*( 4) P 2 0.00012 0.47285 30. RY*( 5) P 2 0.00006 3.72558 31. RY*( 6) P 2 0.00001 6.16086 32. RY*( 7) P 2 0.00000 0.92609 33. RY*( 8) P 2 0.00000 0.92609 34. RY*( 9) P 2 0.00000 0.58164 35. RY*( 10) P 2 0.00000 0.58164 36. BD*( 1) P 1 - P 2 0.00525 2.55374 37. BD*( 2) P 1 - P 2 0.00011 0.16163 38. BD*( 3) P 1 - P 2 0.00011 0.16163 ------------------------------- Total Lewis 29.94124 ( 99.8041%) Valence non-Lewis 0.00546 ( 0.0182%) Rydberg non-Lewis 0.05330 ( 0.1777%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -17.688990465 2 15 0.000000000 0.000000000 17.688990465 ------------------------------------------------------------------- Cartesian Forces: Max 17.688990465 RMS 10.212743407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 17.688990465 RMS 17.688990465 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 R1 17.34000 ITU= 0 Eigenvalues --- 17.34000 RFO step: Lambda=-1.10294742D+01 EMin= 1.73400000D+01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.36582 17.68899 0.00000 0.30000 0.30000 1.66582 Item Value Threshold Converged? Maximum Force ******** 0.000450 NO RMS Force ******** 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-4.526397D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.440758 2 15 0 0.000000 0.000000 0.440758 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.440758 2 15 0 0.000000 0.000000 -0.440758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 41.9945672 41.9945672 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 135.0683505520 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.32D-04 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hbb15\Desktop\Computational Labs\Molecular Modelling 2\1styearlab\Haj_P2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) 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 symmetry-blocked form, NReq=1164811. 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) = -678.579463929 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.9836 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -8.368723974 2 15 0.000000000 0.000000000 8.368723974 ------------------------------------------------------------------- Cartesian Forces: Max 8.368723974 RMS 4.831685039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 8.368723974 RMS 8.368723974 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= -3.67D+00 DEPred=-4.53D+00 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.10D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 31.06755 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.993 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 3.30898. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.79269460 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.59269460 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.39269460 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.19269460 Iteration 5 RMS(Cart)= 0.13625566 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.66582 8.36872 0.99269 0.00000 0.99269 2.65852 Item Value Threshold Converged? Maximum Force 8.368724 0.000450 NO RMS Force 8.368724 0.000300 NO Maximum Displacement 0.496347 0.001800 NO RMS Displacement 0.701941 0.001200 NO Predicted change in Energy=-7.000058D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.703414 2 15 0 0.000000 0.000000 0.703414 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.703414 2 15 0 0.000000 0.000000 -0.703414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 16.4881447 16.4881447 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 84.6336237724 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 4.50D-03 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hbb15\Desktop\Computational Labs\Molecular Modelling 2\1styearlab\Haj_P2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) 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 symmetry-blocked form, NReq=1164811. 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) = -682.308715432 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -1.171826645 2 15 0.000000000 0.000000000 1.171826645 ------------------------------------------------------------------- Cartesian Forces: Max 1.171826645 RMS 0.676554429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.171826645 RMS 1.171826645 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 R1 7.24986 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 1.345 exceeds DXMaxT= 0.505 scaled by 0.750 Quartic linear search produced a step of 1.01650. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80907570 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60907570 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40907570 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20907570 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00907570 Iteration 6 RMS(Cart)= 0.00641749 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65852 1.17183 1.00908 0.00000 1.00908 3.66759 Item Value Threshold Converged? Maximum Force 1.171827 0.000450 NO RMS Force 1.171827 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-2.508565D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.970403 2 15 0 0.000000 0.000000 0.970403 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.970403 2 15 0 0.000000 0.000000 -0.970403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.6634037 8.6634037 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 61.3481283247 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.51D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hbb15\Desktop\Computational Labs\Molecular Modelling 2\1styearlab\Haj_P2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) 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 symmetry-blocked form, NReq=1164811. 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) = -682.688111914 A.U. after 11 cycles NFock= 11 Conv=0.85D-09 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.023582354 2 15 0.000000000 0.000000000 -0.023582354 ------------------------------------------------------------------- Cartesian Forces: Max 0.023582354 RMS 0.013615278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023582354 RMS 0.023582354 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 The second derivative matrix: R1 R1 1.18466 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 1.18466 RFO step: Lambda= 0.00000000D+00 EMin= 1.18465740D+00 Quartic linear search produced a step of -0.08637. Iteration 1 RMS(Cart)= 0.06162808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66759 -0.02358 -0.08716 0.00000 -0.08716 3.58044 Item Value Threshold Converged? Maximum Force 0.023582 0.000450 NO RMS Force 0.023582 0.000300 NO Maximum Displacement 0.043578 0.001800 NO RMS Displacement 0.061628 0.001200 NO Predicted change in Energy=-2.444026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.947343 2 15 0 0.000000 0.000000 0.947343 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.947343 2 15 0 0.000000 0.000000 -0.947343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.0903073 9.0903073 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.8414684423 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.46D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hbb15\Desktop\Computational Labs\Molecular Modelling 2\1styearlab\Haj_P2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) 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 symmetry-blocked form, NReq=1164811. 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) = -682.688881178 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 -0.007026416 2 15 0.000000000 0.000000000 0.007026416 ------------------------------------------------------------------- Cartesian Forces: Max 0.007026416 RMS 0.004056703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007026416 RMS 0.007026416 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.69D-04 DEPred=-2.44D-03 R= 3.15D-01 Trust test= 3.15D-01 RLast= 8.72D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.35120 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.35120 RFO step: Lambda= 0.00000000D+00 EMin= 3.51198182D-01 Quartic linear search produced a step of -0.21145. Iteration 1 RMS(Cart)= 0.01303102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.64D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58044 0.00703 0.01843 0.00000 0.01843 3.59887 Item Value Threshold Converged? Maximum Force 0.007026 0.000450 NO RMS Force 0.007026 0.000300 NO Maximum Displacement 0.009214 0.001800 NO RMS Displacement 0.013031 0.001200 NO Predicted change in Energy=-6.985125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.952219 2 15 0 0.000000 0.000000 0.952219 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.952219 2 15 0 0.000000 0.000000 -0.952219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9974486 8.9974486 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.5196773685 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.47D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hbb15\Desktop\Computational Labs\Molecular Modelling 2\1styearlab\Haj_P2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -682.688945411 A.U. after 7 cycles NFock= 7 Conv=0.45D-09 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000003117 2 15 0.000000000 0.000000000 -0.000003117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000001800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003117 RMS 0.000003117 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 Update second derivatives using D2CorX and points 5 6 DE= -6.42D-05 DEPred=-6.99D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5286D-02 Trust test= 9.20D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.38145 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.38145 RFO step: Lambda= 0.00000000D+00 EMin= 3.81445965D-01 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.56D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59887 0.00000 -0.00001 0.00000 -0.00001 3.59886 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.273202D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.952219 2 15 0 0.000000 0.000000 0.952219 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.952219 2 15 0 0.000000 0.000000 -0.952219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9974486 8.9974486 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -77.10686 -77.10684 -6.58014 -6.57974 -4.74138 Alpha occ. eigenvalues -- -4.74138 -4.74123 -4.74123 -4.73908 -4.73707 Alpha occ. eigenvalues -- -0.68825 -0.46704 -0.29750 -0.28741 -0.28741 Alpha virt. eigenvalues -- -0.10063 -0.10063 0.06044 0.17268 0.25102 Alpha virt. eigenvalues -- 0.28395 0.28395 0.31524 0.35035 0.35035 Alpha virt. eigenvalues -- 0.47664 0.51196 0.51196 0.62007 0.62007 Alpha virt. eigenvalues -- 0.71069 0.71069 0.74328 0.92474 0.92474 Alpha virt. eigenvalues -- 1.29867 3.35898 3.46685 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -77.10686 -77.10684 -6.58014 -6.57974 -4.74138 1 1 P 1S 0.70445 0.70447 -0.19386 -0.19383 0.00000 2 2S 0.00997 0.01004 0.72344 0.72384 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.70155 5 2PZ -0.00004 -0.00005 -0.00216 -0.00191 0.00000 6 3S -0.01938 -0.01848 0.05395 0.05717 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.01921 9 3PZ 0.00031 -0.00007 0.00001 -0.00202 0.00000 10 4S 0.00447 0.00237 -0.00940 -0.02089 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00499 13 4PZ -0.00099 -0.00006 0.00043 0.00588 0.00000 14 5XX 0.00662 0.00656 -0.01357 -0.01373 0.00000 15 5YY 0.00662 0.00656 -0.01357 -0.01373 0.00000 16 5ZZ 0.00665 0.00651 -0.01362 -0.01316 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00021 20 2 P 1S -0.70445 0.70447 -0.19386 0.19383 0.00000 21 2S -0.00997 0.01004 0.72344 -0.72384 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.70155 24 2PZ -0.00004 0.00005 0.00216 -0.00191 0.00000 25 3S 0.01938 -0.01848 0.05395 -0.05717 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.01921 28 3PZ 0.00031 0.00007 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0.00001 0.00004 35 5ZZ 0.00000 0.00000 0.00534 -0.00021 -0.00021 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00305 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00305 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00746 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00559 19 5YZ 0.00000 0.00000 0.00000 0.00559 20 2 P 1S 0.00001 0.00000 0.00000 0.00000 2.14670 21 2S -0.00057 0.00000 0.00000 0.00000 -0.15063 22 2PX 0.00000 0.00000 -0.00011 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00011 0.00000 24 2PZ -0.00063 0.00000 0.00000 0.00000 0.00000 25 3S 0.01093 0.00000 0.00000 0.00000 0.00008 26 3PX 0.00000 0.00000 0.00596 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00596 0.00000 28 3PZ 0.01493 0.00000 0.00000 0.00000 0.00000 29 4S 0.00182 0.00000 0.00000 0.00000 0.00249 30 4PX 0.00000 0.00000 0.00305 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00305 0.00000 32 4PZ 0.00534 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00021 0.00000 0.00000 0.00000 0.00006 34 5YY 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0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.41557 27 3PY 0.00000 0.41557 28 3PZ 0.00000 0.00000 0.58988 29 4S 0.00000 0.00000 0.00000 0.38641 30 4PX 0.14170 0.00000 0.00000 0.00000 0.11310 31 4PY 0.00000 0.14170 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.11804 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00168 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00168 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01768 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.11310 32 4PZ 0.00000 0.06285 33 5XX 0.00000 0.00000 0.00248 34 5YY 0.00000 0.00000 0.00083 0.00248 35 5ZZ 0.00000 0.00000 -0.00059 -0.00059 0.00746 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00559 38 5YZ 0.00000 0.00000 0.00559 Gross orbital populations: 1 1 1 P 1S 1.99863 2 2S 1.99078 3 2PX 1.98821 4 2PY 1.98821 5 2PZ 1.99010 6 3S 1.38150 7 3PX 0.63500 8 3PY 0.63500 9 3PZ 0.90013 10 4S 0.60913 11 4PX 0.36134 12 4PY 0.36134 13 4PZ 0.16913 14 5XX -0.02225 15 5YY -0.02225 16 5ZZ 0.00511 17 5XY 0.00000 18 5XZ 0.01545 19 5YZ 0.01545 20 2 P 1S 1.99863 21 2S 1.99078 22 2PX 1.98821 23 2PY 1.98821 24 2PZ 1.99010 25 3S 1.38150 26 3PX 0.63500 27 3PY 0.63500 28 3PZ 0.90013 29 4S 0.60913 30 4PX 0.36134 31 4PY 0.36134 32 4PZ 0.16913 33 5XX -0.02225 34 5YY -0.02225 35 5ZZ 0.00511 36 5XY 0.00000 37 5XZ 0.01545 38 5YZ 0.01545 Condensed to atoms (all electrons): 1 2 1 P 14.457679 0.542321 2 P 0.542321 14.457679 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 Electronic spatial extent (au): = 154.8306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7266 YY= -25.7266 ZZ= -26.1442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1392 YY= 0.1392 ZZ= -0.2784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.6708 YYYY= -38.6708 ZZZZ= -184.5241 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.8903 XXZZ= -35.8606 YYZZ= -35.8606 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.251967736852D+01 E-N=-1.748449113632D+03 KE= 6.803394269347D+02 Symmetry AG KE= 2.802945958669D+02 Symmetry B1G KE= 2.437879704583D-35 Symmetry B2G KE= 2.943049551609D+01 Symmetry B3G KE= 2.943049551609D+01 Symmetry AU KE= 1.526343091052D-34 Symmetry B1U KE= 2.771166329955D+02 Symmetry B2U KE= 3.203360352005D+01 Symmetry B3U KE= 3.203360352005D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.106856 106.045197 2 (SGG)--O -77.106835 106.048258 3 (SGG)--O -6.580140 15.684549 4 (SGU)--O -6.579737 15.684730 5 (PIU)--O -4.741384 14.718530 6 (PIU)--O -4.741384 14.718530 7 (PIG)--O -4.741230 14.715248 8 (PIG)--O -4.741230 14.715248 9 (SGG)--O -4.739077 14.693839 10 (SGU)--O -4.737070 14.717664 11 (SGG)--O -0.688253 2.010671 12 (SGU)--O -0.467045 2.110725 13 (SGG)--O -0.297497 1.709981 14 (PIU)--O -0.287415 1.298272 15 (PIU)--O -0.287415 1.298272 16 (PIG)--V -0.100629 1.432652 17 (PIG)--V -0.100629 1.432652 18 (SGU)--V 0.060435 1.300780 19 (SGG)--V 0.172684 1.066994 20 (SGG)--V 0.251016 1.668431 21 (PIU)--V 0.283950 1.677181 22 (PIU)--V 0.283950 1.677181 23 (SGU)--V 0.315245 2.012139 24 (PIG)--V 0.350351 2.013606 25 (PIG)--V 0.350351 2.013606 26 (SGU)--V 0.476639 2.367360 27 (PIU)--V 0.511957 1.869611 28 (PIU)--V 0.511957 1.869611 29 (DLTG)--V 0.620069 1.870922 30 (DLTG)--V 0.620069 1.870922 31 (DLTU)--V 0.710685 1.982238 32 (DLTU)--V 0.710685 1.982238 33 (SGG)--V 0.743276 2.194277 34 (PIG)--V 0.924743 2.277799 35 (PIG)--V 0.924743 2.277799 36 (SGU)--V 1.298668 3.513766 37 (SGG)--V 3.358979 11.064819 38 (SGU)--V 3.466849 10.876142 Total kinetic energy from orbitals= 6.803394269347D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: P2 small molecule optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.39348 2 P 1 S Cor( 2S) 1.99958 -7.10605 3 P 1 S Val( 3S) 1.79171 -0.64396 4 P 1 S Ryd( 4S) 0.01741 0.31790 5 P 1 S Ryd( 5S) 0.00000 3.38392 6 P 1 px Cor( 2p) 1.99995 -4.74012 7 P 1 px Val( 3p) 0.99302 -0.18485 8 P 1 px Ryd( 4p) 0.00055 0.31534 9 P 1 py Cor( 2p) 1.99995 -4.74012 10 P 1 py Val( 3p) 0.99302 -0.18485 11 P 1 py Ryd( 4p) 0.00055 0.31534 12 P 1 pz Cor( 2p) 1.99970 -4.73479 13 P 1 pz Val( 3p) 1.18048 -0.17719 14 P 1 pz Ryd( 4p) 0.00497 0.29512 15 P 1 dxy Ryd( 3d) 0.00000 0.66538 16 P 1 dxz Ryd( 3d) 0.00648 0.70980 17 P 1 dyz Ryd( 3d) 0.00648 0.70980 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.66538 19 P 1 dz2 Ryd( 3d) 0.00615 0.97917 20 P 2 S Cor( 1S) 2.00000 -76.39348 21 P 2 S Cor( 2S) 1.99958 -7.10605 22 P 2 S Val( 3S) 1.79171 -0.64396 23 P 2 S Ryd( 4S) 0.01741 0.31790 24 P 2 S Ryd( 5S) 0.00000 3.38392 25 P 2 px Cor( 2p) 1.99995 -4.74012 26 P 2 px Val( 3p) 0.99302 -0.18485 27 P 2 px Ryd( 4p) 0.00055 0.31534 28 P 2 py Cor( 2p) 1.99995 -4.74012 29 P 2 py Val( 3p) 0.99302 -0.18485 30 P 2 py Ryd( 4p) 0.00055 0.31534 31 P 2 pz Cor( 2p) 1.99970 -4.73479 32 P 2 pz Val( 3p) 1.18048 -0.17719 33 P 2 pz Ryd( 4p) 0.00497 0.29512 34 P 2 dxy Ryd( 3d) 0.00000 0.66538 35 P 2 dxz Ryd( 3d) 0.00648 0.70980 36 P 2 dyz Ryd( 3d) 0.00648 0.70980 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.66538 38 P 2 dz2 Ryd( 3d) 0.00615 0.97917 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99919 4.95822 0.04259 15.00000 P 2 0.00000 9.99919 4.95822 0.04259 15.00000 ======================================================================= * Total * 0.00000 19.99838 9.91643 0.08519 30.00000 Natural Population -------------------------------------------------------- Core 19.99838 ( 99.9919% of 20) Valence 9.91643 ( 99.1643% of 10) Natural Minimal Basis 29.91481 ( 99.7160% of 30) Natural Rydberg Basis 0.08519 ( 0.2840% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) P 2 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)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 29.99483 0.00517 10 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99838 ( 99.992% of 20) Valence Lewis 9.99645 ( 99.964% of 10) ================== ============================ Total Lewis 29.99483 ( 99.983% of 30) ----------------------------------------------------- Valence non-Lewis 0.00053 ( 0.002% of 30) Rydberg non-Lewis 0.00465 ( 0.015% of 30) ================== ============================ Total non-Lewis 0.00517 ( 0.017% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0805 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0805 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0805 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0805 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8796 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) 0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8796 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 4. (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 5. (1.99958) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99970) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (1.99958) CR ( 2) P 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99970) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99822) LP ( 1) P 1 s( 79.63%)p 0.26( 20.35%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4510 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 15. (1.99822) LP ( 1) P 2 s( 79.63%)p 0.26( 20.35%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4510 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 16. (0.00219) RY*( 1) P 1 s( 40.19%)p 1.49( 59.80%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6323 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1180 0.7642 0.0000 0.0000 0.0000 0.0000 -0.0117 17. (0.00011) RY*( 2) P 1 s( 10.61%)p 0.57( 6.10%)d 7.85( 83.29%) 0.0000 0.0000 -0.0177 0.3189 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 -0.2435 0.0000 0.0000 0.0000 0.0000 0.9126 18. (0.00001) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00001) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) P 1 s( 48.21%)p 0.75( 36.02%)d 0.33( 15.77%) 21. (0.00000) RY*( 6) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 23. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 24. (0.00000) RY*( 9) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) P 1 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 26. (0.00219) RY*( 1) P 2 s( 40.19%)p 1.49( 59.80%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6323 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1180 -0.7642 0.0000 0.0000 0.0000 0.0000 -0.0117 27. (0.00011) RY*( 2) P 2 s( 10.61%)p 0.57( 6.10%)d 7.85( 83.29%) 0.0000 0.0000 -0.0177 0.3189 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 0.2435 0.0000 0.0000 0.0000 0.0000 0.9126 28. (0.00001) RY*( 3) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00001) RY*( 4) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) P 2 s( 48.21%)p 0.75( 36.02%)d 0.33( 15.77%) 31. (0.00000) RY*( 6) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 33. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 34. (0.00000) RY*( 9) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) P 2 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 36. (0.00007) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 37. (0.00007) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 38. (0.00039) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8796 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) -0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8796 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 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 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) P 1 - P 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. CR ( 2) P 1 / 26. RY*( 1) P 2 2.49 7.41 0.121 8. CR ( 5) P 1 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 10. CR ( 2) P 2 / 16. RY*( 1) P 1 2.49 7.41 0.121 13. CR ( 5) P 2 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 14. LP ( 1) P 1 / 26. RY*( 1) P 2 2.07 0.89 0.038 15. LP ( 1) P 2 / 16. RY*( 1) P 1 2.07 0.89 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2) 1. BD ( 1) P 1 - P 2 2.00000 -0.28955 2. BD ( 2) P 1 - P 2 2.00000 -0.28955 3. BD ( 3) P 1 - P 2 2.00000 -0.63640 4. CR ( 1) P 1 2.00000 -76.39347 5. CR ( 2) P 1 1.99958 -7.10639 26(v) 6. CR ( 3) P 1 1.99995 -4.74012 7. CR ( 4) P 1 1.99995 -4.74012 8. CR ( 5) P 1 1.99970 -4.73478 38(g) 9. CR ( 1) P 2 2.00000 -76.39347 10. CR ( 2) P 2 1.99958 -7.10639 16(v) 11. CR ( 3) P 2 1.99995 -4.74012 12. CR ( 4) P 2 1.99995 -4.74012 13. CR ( 5) P 2 1.99970 -4.73478 38(g) 14. LP ( 1) P 1 1.99822 -0.59467 26(v) 15. LP ( 1) P 2 1.99822 -0.59467 16(v) 16. RY*( 1) P 1 0.00219 0.30031 17. RY*( 2) P 1 0.00011 0.90199 18. RY*( 3) P 1 0.00001 0.31704 19. RY*( 4) P 1 0.00001 0.31704 20. RY*( 5) P 1 0.00000 0.37802 21. RY*( 6) P 1 0.00000 0.66538 22. RY*( 7) P 1 0.00000 0.70505 23. RY*( 8) P 1 0.00000 0.70505 24. RY*( 9) P 1 0.00000 0.66538 25. RY*( 10) P 1 0.00000 3.36483 26. RY*( 1) P 2 0.00219 0.30031 27. RY*( 2) P 2 0.00011 0.90199 28. RY*( 3) P 2 0.00001 0.31704 29. RY*( 4) P 2 0.00001 0.31704 30. RY*( 5) P 2 0.00000 0.37802 31. RY*( 6) P 2 0.00000 0.66538 32. RY*( 7) P 2 0.00000 0.70505 33. RY*( 8) P 2 0.00000 0.70505 34. RY*( 9) P 2 0.00000 0.66538 35. RY*( 10) P 2 0.00000 3.36483 36. BD*( 1) P 1 - P 2 0.00007 -0.07404 37. BD*( 2) P 1 - P 2 0.00007 -0.07404 38. BD*( 3) P 1 - P 2 0.00039 0.24601 ------------------------------- Total Lewis 29.99483 ( 99.9828%) Valence non-Lewis 0.00053 ( 0.0018%) Rydberg non-Lewis 0.00465 ( 0.0155%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|P2|HBB15|16-Mar- 2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine pop=(full,nbo)||P2 small molecule optimisation||0,1|P,0.,0.,-0 .9522191808|P,0.,0.,0.9522191808||Version=EM64W-G09RevD.01|State=1-SGG |HF=-682.6889454|RMSD=4.504e-010|RMSF=1.800e-006|Dipole=0.,0.,0.|Quadr upole=0.1034933,0.1034933,-0.2069865,0.,0.,0.|PG=D*H [C*(P1.P1)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 16 11:58:25 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: "\\icnas4.cc.ic.ac.uk\hbb15\Desktop\Computational Labs\Molecular Modelling 2\1styearlab\Haj_P2_opt_pop.chk" ------------------------------ P2 small molecule optimisation ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,-0.9522191808 P,0,0.,0.,0.9522191808 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9044 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 0.000000 0.000000 -0.952219 2 15 0 0.000000 0.000000 0.952219 --------------------------------------------------------------------- Stoichiometry P2 Framework group D*H[C*(P.P)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.952219 2 15 0 0.000000 0.000000 -0.952219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.9974486 8.9974486 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 62.5196773685 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 1.47D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hbb15\Desktop\Computational Labs\Molecular Modelling 2\1styearlab\Haj_P2_opt_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -682.688945411 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 38 NOA= 15 NOB= 15 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139304. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.75D-15 1.67D-08 XBig12= 2.22D+02 9.83D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.75D-15 1.67D-08 XBig12= 1.24D+02 5.59D+00. 6 vectors produced by pass 2 Test12= 5.75D-15 1.67D-08 XBig12= 1.08D+00 4.51D-01. 6 vectors produced by pass 3 Test12= 5.75D-15 1.67D-08 XBig12= 1.48D-02 8.46D-02. 6 vectors produced by pass 4 Test12= 5.75D-15 1.67D-08 XBig12= 4.11D-05 2.26D-03. 6 vectors produced by pass 5 Test12= 5.75D-15 1.67D-08 XBig12= 3.49D-07 2.13D-04. 2 vectors produced by pass 6 Test12= 5.75D-15 1.67D-08 XBig12= 6.44D-10 9.09D-06. 1 vectors produced by pass 7 Test12= 5.75D-15 1.67D-08 XBig12= 1.82D-13 1.82D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 36.58 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 (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -77.10686 -77.10684 -6.58014 -6.57974 -4.74138 Alpha occ. eigenvalues -- -4.74138 -4.74123 -4.74123 -4.73908 -4.73707 Alpha occ. eigenvalues -- -0.68825 -0.46704 -0.29750 -0.28741 -0.28741 Alpha virt. eigenvalues -- -0.10063 -0.10063 0.06044 0.17268 0.25102 Alpha virt. eigenvalues -- 0.28395 0.28395 0.31524 0.35035 0.35035 Alpha virt. eigenvalues -- 0.47664 0.51196 0.51196 0.62007 0.62007 Alpha virt. eigenvalues -- 0.71069 0.71069 0.74328 0.92474 0.92474 Alpha virt. eigenvalues -- 1.29867 3.35898 3.46685 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -77.10686 -77.10684 -6.58014 -6.57974 -4.74138 1 1 P 1S 0.70445 0.70447 -0.19386 -0.19383 0.00000 2 2S 0.00997 0.01004 0.72344 0.72384 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70155 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00004 -0.00005 -0.00216 -0.00191 0.00000 6 3S -0.01938 -0.01848 0.05395 0.05717 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.01921 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00031 -0.00007 0.00001 -0.00202 0.00000 10 4S 0.00447 0.00237 -0.00940 -0.02089 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00499 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00099 -0.00006 0.00043 0.00588 0.00000 14 5XX 0.00662 0.00656 -0.01357 -0.01373 0.00000 15 5YY 0.00662 0.00656 -0.01357 -0.01373 0.00000 16 5ZZ 0.00665 0.00651 -0.01362 -0.01316 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00021 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 P 1S -0.70445 0.70447 -0.19386 0.19383 0.00000 21 2S -0.00997 0.01004 0.72344 -0.72384 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.70155 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00004 0.00005 0.00216 -0.00191 0.00000 25 3S 0.01938 -0.01848 0.05395 -0.05717 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.01921 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00031 0.00007 -0.00001 -0.00202 0.00000 29 4S -0.00447 0.00237 -0.00940 0.02089 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00499 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00099 0.00006 -0.00043 0.00588 0.00000 33 5XX -0.00662 0.00656 -0.01357 0.01373 0.00000 34 5YY -0.00662 0.00656 -0.01357 0.01373 0.00000 35 5ZZ -0.00665 0.00651 -0.01362 0.01316 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00021 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIG)--O (PIG)--O (SGG)--O (SGU)--O Eigenvalues -- -4.74138 -4.74123 -4.74123 -4.73908 -4.73707 1 1 P 1S 0.00000 0.00000 0.00000 -0.00073 -0.00054 2 2S 0.00000 0.00000 0.00000 0.00294 0.00190 3 2PX 0.00000 0.00000 0.70143 0.00000 0.00000 4 2PY 0.70155 0.70143 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.70097 0.70137 6 3S 0.00000 0.00000 0.00000 0.00074 -0.00010 7 3PX 0.00000 0.00000 0.02027 0.00000 0.00000 8 3PY 0.01921 0.02027 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.01924 0.02297 10 4S 0.00000 0.00000 0.00000 -0.00121 0.00306 11 4PX 0.00000 0.00000 -0.00717 0.00000 0.00000 12 4PY -0.00499 -0.00717 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00601 -0.00700 14 5XX 0.00000 0.00000 0.00000 -0.00007 0.00008 15 5YY 0.00000 0.00000 0.00000 -0.00007 0.00008 16 5ZZ 0.00000 0.00000 0.00000 -0.00071 -0.00309 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00055 0.00000 0.00000 19 5YZ 0.00021 -0.00055 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 0.00000 -0.00073 0.00054 21 2S 0.00000 0.00000 0.00000 0.00294 -0.00190 22 2PX 0.00000 0.00000 -0.70143 0.00000 0.00000 23 2PY 0.70155 -0.70143 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.70097 0.70137 25 3S 0.00000 0.00000 0.00000 0.00074 0.00010 26 3PX 0.00000 0.00000 -0.02027 0.00000 0.00000 27 3PY 0.01921 -0.02027 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.01924 0.02297 29 4S 0.00000 0.00000 0.00000 -0.00121 -0.00306 30 4PX 0.00000 0.00000 0.00717 0.00000 0.00000 31 4PY -0.00499 0.00717 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00601 -0.00700 33 5XX 0.00000 0.00000 0.00000 -0.00007 -0.00008 34 5YY 0.00000 0.00000 0.00000 -0.00007 -0.00008 35 5ZZ 0.00000 0.00000 0.00000 -0.00071 0.00309 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00055 0.00000 0.00000 38 5YZ -0.00021 -0.00055 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.68825 -0.46704 -0.29750 -0.28741 -0.28741 1 1 P 1S 0.05184 0.05287 0.01375 0.00000 0.00000 2 2S -0.23640 -0.24278 -0.06954 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.17446 4 2PY 0.00000 0.00000 0.00000 -0.17446 0.00000 5 2PZ 0.07346 -0.06146 -0.19330 0.00000 0.00000 6 3S 0.48559 0.53160 0.12419 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.45498 8 3PY 0.00000 0.00000 0.00000 0.45498 0.00000 9 3PZ -0.15765 0.14934 0.49687 0.00000 0.00000 10 4S 0.14091 0.33771 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12 4PY 0.49402 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -1.56072 0.60464 0.73380 14 5XX 0.00000 0.00000 0.04104 -0.08418 -0.03570 15 5YY 0.00000 0.00000 0.04104 -0.08418 -0.03570 16 5ZZ 0.00000 0.00000 -0.11112 0.21730 0.06977 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.04216 0.00000 0.00000 0.00000 19 5YZ 0.04216 0.00000 0.00000 0.00000 0.00000 20 2 P 1S 0.00000 0.00000 -0.02597 0.03188 -0.03626 21 2S 0.00000 0.00000 0.13024 -0.00253 0.06686 22 2PX 0.00000 0.17833 0.00000 0.00000 0.00000 23 2PY 0.17833 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.10798 -0.05006 -0.13160 25 3S 0.00000 0.00000 -0.27357 0.86406 -0.79001 26 3PX 0.00000 -0.48225 0.00000 0.00000 0.00000 27 3PY -0.48225 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.30575 0.31379 0.57393 29 4S 0.00000 0.00000 -1.72431 -0.68532 0.88744 30 4PX 0.00000 -0.49402 0.00000 0.00000 0.00000 31 4PY -0.49402 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -1.56072 -0.60464 -0.73380 33 5XX 0.00000 0.00000 -0.04104 -0.08418 -0.03570 34 5YY 0.00000 0.00000 -0.04104 -0.08418 -0.03570 35 5ZZ 0.00000 0.00000 0.11112 0.21730 0.06977 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.04216 0.00000 0.00000 0.00000 38 5YZ 0.04216 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.28395 0.28395 0.31524 0.35035 0.35035 1 1 P 1S 0.00000 0.00000 -0.02899 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00281 0.00000 0.00000 3 2PX 0.00000 -0.18802 0.00000 0.00000 0.21137 4 2PY -0.18802 0.00000 0.00000 0.21137 0.00000 5 2PZ 0.00000 0.00000 0.18245 0.00000 0.00000 6 3S 0.00000 0.00000 -0.81895 0.00000 0.00000 7 3PX 0.00000 0.82399 0.00000 0.00000 -0.91796 8 3PY 0.82399 0.00000 0.00000 -0.91796 0.00000 9 3PZ 0.00000 0.00000 -0.76119 0.00000 0.00000 10 4S 0.00000 0.00000 1.47196 0.00000 0.00000 11 4PX 0.00000 -0.76033 0.00000 0.00000 1.24049 12 4PY -0.76033 0.00000 0.00000 1.24049 0.00000 13 4PZ 0.00000 0.00000 0.13530 0.00000 0.00000 14 5XX 0.00000 0.00000 0.05181 0.00000 0.00000 15 5YY 0.00000 0.00000 0.05181 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.12513 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.12847 0.00000 0.00000 0.01797 19 5YZ -0.12847 0.00000 0.00000 0.01797 0.00000 20 2 P 1S 0.00000 0.00000 0.02899 0.00000 0.00000 21 2S 0.00000 0.00000 0.00281 0.00000 0.00000 22 2PX 0.00000 -0.18802 0.00000 0.00000 -0.21137 23 2PY -0.18802 0.00000 0.00000 -0.21137 0.00000 24 2PZ 0.00000 0.00000 0.18245 0.00000 0.00000 25 3S 0.00000 0.00000 0.81895 0.00000 0.00000 26 3PX 0.00000 0.82399 0.00000 0.00000 0.91796 27 3PY 0.82399 0.00000 0.00000 0.91796 0.00000 28 3PZ 0.00000 0.00000 -0.76119 0.00000 0.00000 29 4S 0.00000 0.00000 -1.47196 0.00000 0.00000 30 4PX 0.00000 -0.76033 0.00000 0.00000 -1.24049 31 4PY -0.76033 0.00000 0.00000 -1.24049 0.00000 32 4PZ 0.00000 0.00000 0.13530 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.05181 0.00000 0.00000 34 5YY 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.69728 37 5XZ 0.00000 0.00000 -0.64197 0.00000 0.00000 38 5YZ 0.00000 -0.64197 0.00000 0.00000 0.00000 31 32 33 34 35 (DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.71069 0.71069 0.74328 0.92474 0.92474 1 1 P 1S 0.00000 0.00000 -0.01742 0.00000 0.00000 2 2S 0.00000 0.00000 0.00773 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.02013 4 2PY 0.00000 0.00000 0.00000 0.02013 0.00000 5 2PZ 0.00000 0.00000 -0.08988 0.00000 0.00000 6 3S 0.00000 0.00000 -0.46507 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.04127 8 3PY 0.00000 0.00000 0.00000 -0.04127 0.00000 9 3PZ 0.00000 0.00000 0.47481 0.00000 0.00000 10 4S 0.00000 0.00000 0.24668 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.22708 12 4PY 0.00000 0.00000 0.00000 -0.22708 0.00000 13 4PZ 0.00000 0.00000 -0.52987 0.00000 0.00000 14 5XX 0.62125 0.00000 -0.33139 0.00000 0.00000 15 5YY -0.62125 0.00000 -0.33139 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.62214 0.00000 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0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.41557 27 3PY 0.00000 0.41557 28 3PZ 0.00000 0.00000 0.58988 29 4S 0.00000 0.00000 0.00000 0.38641 30 4PX 0.14170 0.00000 0.00000 0.00000 0.11310 31 4PY 0.00000 0.14170 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.11804 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00168 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00168 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01768 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.11310 32 4PZ 0.00000 0.06285 33 5XX 0.00000 0.00000 0.00248 34 5YY 0.00000 0.00000 0.00083 0.00248 35 5ZZ 0.00000 0.00000 -0.00059 -0.00059 0.00746 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00559 38 5YZ 0.00000 0.00000 0.00559 Gross orbital populations: 1 1 1 P 1S 1.99863 2 2S 1.99078 3 2PX 1.98821 4 2PY 1.98821 5 2PZ 1.99010 6 3S 1.38150 7 3PX 0.63500 8 3PY 0.63500 9 3PZ 0.90013 10 4S 0.60913 11 4PX 0.36134 12 4PY 0.36134 13 4PZ 0.16913 14 5XX -0.02225 15 5YY -0.02225 16 5ZZ 0.00511 17 5XY 0.00000 18 5XZ 0.01545 19 5YZ 0.01545 20 2 P 1S 1.99863 21 2S 1.99078 22 2PX 1.98821 23 2PY 1.98821 24 2PZ 1.99010 25 3S 1.38150 26 3PX 0.63500 27 3PY 0.63500 28 3PZ 0.90013 29 4S 0.60913 30 4PX 0.36134 31 4PY 0.36134 32 4PZ 0.16913 33 5XX -0.02225 34 5YY -0.02225 35 5ZZ 0.00511 36 5XY 0.00000 37 5XZ 0.01545 38 5YZ 0.01545 Condensed to atoms (all electrons): 1 2 1 P 14.457679 0.542321 2 P 0.542321 14.457679 Mulliken charges: 1 1 P 0.000000 2 P 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 APT charges: 1 1 P 0.000000 2 P 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 Electronic spatial extent (au): = 154.8306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7266 YY= -25.7266 ZZ= -26.1442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1392 YY= 0.1392 ZZ= -0.2784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.6708 YYYY= -38.6708 ZZZZ= -184.5241 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.8903 XXZZ= -35.8606 YYZZ= -35.8606 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.251967736852D+01 E-N=-1.748449113632D+03 KE= 6.803394269347D+02 Symmetry AG KE= 2.802945958669D+02 Symmetry B1G KE= 2.437879704583D-35 Symmetry B2G KE= 2.943049551609D+01 Symmetry B3G KE= 2.943049551609D+01 Symmetry AU KE= 1.526343091052D-34 Symmetry B1U KE= 2.771166329955D+02 Symmetry B2U KE= 3.203360352005D+01 Symmetry B3U KE= 3.203360352005D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -77.106856 106.045197 2 (SGG)--O -77.106835 106.048258 3 (SGG)--O -6.580140 15.684549 4 (SGU)--O -6.579737 15.684730 5 (PIU)--O -4.741384 14.718530 6 (PIU)--O -4.741384 14.718530 7 (PIG)--O -4.741230 14.715248 8 (PIG)--O -4.741230 14.715248 9 (SGG)--O -4.739077 14.693839 10 (SGU)--O -4.737070 14.717664 11 (SGG)--O -0.688253 2.010671 12 (SGU)--O -0.467045 2.110725 13 (SGG)--O -0.297497 1.709981 14 (PIU)--O -0.287415 1.298272 15 (PIU)--O -0.287415 1.298272 16 (PIG)--V -0.100629 1.432652 17 (PIG)--V -0.100629 1.432652 18 (SGU)--V 0.060435 1.300780 19 (SGG)--V 0.172684 1.066994 20 (SGG)--V 0.251016 1.668431 21 (PIU)--V 0.283950 1.677181 22 (PIU)--V 0.283950 1.677181 23 (SGU)--V 0.315245 2.012139 24 (PIG)--V 0.350351 2.013606 25 (PIG)--V 0.350351 2.013606 26 (SGU)--V 0.476639 2.367360 27 (PIU)--V 0.511957 1.869611 28 (PIU)--V 0.511957 1.869611 29 (DLTG)--V 0.620069 1.870922 30 (DLTG)--V 0.620069 1.870922 31 (DLTU)--V 0.710685 1.982238 32 (DLTU)--V 0.710685 1.982238 33 (SGG)--V 0.743276 2.194277 34 (PIG)--V 0.924743 2.277799 35 (PIG)--V 0.924743 2.277799 36 (SGU)--V 1.298668 3.513766 37 (SGG)--V 3.358979 11.064819 38 (SGU)--V 3.466849 10.876142 Total kinetic energy from orbitals= 6.803394269347D+02 Exact polarizability: 21.857 0.000 21.857 0.000 0.000 66.037 Approx polarizability: 32.876 0.000 32.876 0.000 0.000 186.858 ******************************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: P2 small molecule optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.39348 2 P 1 S Cor( 2S) 1.99958 -7.10605 3 P 1 S Val( 3S) 1.79171 -0.64396 4 P 1 S Ryd( 4S) 0.01741 0.31790 5 P 1 S Ryd( 5S) 0.00000 3.38392 6 P 1 px Cor( 2p) 1.99995 -4.74012 7 P 1 px Val( 3p) 0.99302 -0.18485 8 P 1 px Ryd( 4p) 0.00055 0.31534 9 P 1 py Cor( 2p) 1.99995 -4.74012 10 P 1 py Val( 3p) 0.99302 -0.18485 11 P 1 py Ryd( 4p) 0.00055 0.31534 12 P 1 pz Cor( 2p) 1.99970 -4.73479 13 P 1 pz Val( 3p) 1.18048 -0.17719 14 P 1 pz Ryd( 4p) 0.00497 0.29512 15 P 1 dxy Ryd( 3d) 0.00000 0.66538 16 P 1 dxz Ryd( 3d) 0.00648 0.70980 17 P 1 dyz Ryd( 3d) 0.00648 0.70980 18 P 1 dx2y2 Ryd( 3d) 0.00000 0.66538 19 P 1 dz2 Ryd( 3d) 0.00615 0.97917 20 P 2 S Cor( 1S) 2.00000 -76.39348 21 P 2 S Cor( 2S) 1.99958 -7.10605 22 P 2 S Val( 3S) 1.79171 -0.64396 23 P 2 S Ryd( 4S) 0.01741 0.31790 24 P 2 S Ryd( 5S) 0.00000 3.38392 25 P 2 px Cor( 2p) 1.99995 -4.74012 26 P 2 px Val( 3p) 0.99302 -0.18485 27 P 2 px Ryd( 4p) 0.00055 0.31534 28 P 2 py Cor( 2p) 1.99995 -4.74012 29 P 2 py Val( 3p) 0.99302 -0.18485 30 P 2 py Ryd( 4p) 0.00055 0.31534 31 P 2 pz Cor( 2p) 1.99970 -4.73479 32 P 2 pz Val( 3p) 1.18048 -0.17719 33 P 2 pz Ryd( 4p) 0.00497 0.29512 34 P 2 dxy Ryd( 3d) 0.00000 0.66538 35 P 2 dxz Ryd( 3d) 0.00648 0.70980 36 P 2 dyz Ryd( 3d) 0.00648 0.70980 37 P 2 dx2y2 Ryd( 3d) 0.00000 0.66538 38 P 2 dz2 Ryd( 3d) 0.00615 0.97917 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00000 9.99919 4.95822 0.04259 15.00000 P 2 0.00000 9.99919 4.95822 0.04259 15.00000 ======================================================================= * Total * 0.00000 19.99838 9.91643 0.08519 30.00000 Natural Population -------------------------------------------------------- Core 19.99838 ( 99.9919% of 20) Valence 9.91643 ( 99.1643% of 10) Natural Minimal Basis 29.91481 ( 99.7160% of 30) Natural Rydberg Basis 0.08519 ( 0.2840% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)4p( 0.01) P 2 [core]3S( 1.79)3p( 3.17)4S( 0.02)3d( 0.02)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 29.99483 0.00517 10 3 0 2 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99838 ( 99.992% of 20) Valence Lewis 9.99645 ( 99.964% of 10) ================== ============================ Total Lewis 29.99483 ( 99.983% of 30) ----------------------------------------------------- Valence non-Lewis 0.00053 ( 0.002% of 30) Rydberg non-Lewis 0.00465 ( 0.015% of 30) ================== ============================ Total non-Lewis 0.00517 ( 0.017% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0805 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0805 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0805 0.0000 0.0000 ( 50.00%) 0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9965 -0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0805 0.0000 0.0000 3. (2.00000) BD ( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8796 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) 0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8796 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 4. (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 5. (1.99958) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99995) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99970) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (1.99958) CR ( 2) P 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 3) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99970) CR ( 5) P 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99822) LP ( 1) P 1 s( 79.63%)p 0.26( 20.35%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4510 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 15. (1.99822) LP ( 1) P 2 s( 79.63%)p 0.26( 20.35%)d 0.00( 0.02%) 0.0000 -0.0002 0.8918 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4510 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0155 16. (0.00219) RY*( 1) P 1 s( 40.19%)p 1.49( 59.80%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6323 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1180 0.7642 0.0000 0.0000 0.0000 0.0000 -0.0117 17. (0.00011) RY*( 2) P 1 s( 10.61%)p 0.57( 6.10%)d 7.85( 83.29%) 0.0000 0.0000 -0.0177 0.3189 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0412 -0.2435 0.0000 0.0000 0.0000 0.0000 0.9126 18. (0.00001) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 19. (0.00001) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 20. (0.00000) RY*( 5) P 1 s( 48.21%)p 0.75( 36.02%)d 0.33( 15.77%) 21. (0.00000) RY*( 6) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 23. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 24. (0.00000) RY*( 9) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10) P 1 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 26. (0.00219) RY*( 1) P 2 s( 40.19%)p 1.49( 59.80%)d 0.00( 0.01%) 0.0000 0.0000 0.0435 0.6323 -0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1180 -0.7642 0.0000 0.0000 0.0000 0.0000 -0.0117 27. (0.00011) RY*( 2) P 2 s( 10.61%)p 0.57( 6.10%)d 7.85( 83.29%) 0.0000 0.0000 -0.0177 0.3189 -0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0412 0.2435 0.0000 0.0000 0.0000 0.0000 0.9126 28. (0.00001) RY*( 3) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00001) RY*( 4) P 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 30. (0.00000) RY*( 5) P 2 s( 48.21%)p 0.75( 36.02%)d 0.33( 15.77%) 31. (0.00000) RY*( 6) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 33. (0.00000) RY*( 8) P 2 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) 34. (0.00000) RY*( 9) P 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) P 2 s( 99.65%)p 0.00( 0.00%)d 0.00( 0.34%) 36. (0.00007) BD*( 1) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 37. (0.00007) BD*( 2) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) ( 50.00%) -0.7071* P 2 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 38. (0.00039) BD*( 3) P 1 - P 2 ( 50.00%) 0.7071* P 1 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8796 0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 ( 50.00%) -0.7071* P 2 s( 21.70%)p 3.58( 77.74%)d 0.03( 0.56%) 0.0000 0.0000 -0.4499 0.1211 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8796 -0.0601 0.0000 0.0000 0.0000 0.0000 -0.0747 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 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 2. BD ( 2) P 1 - P 2 180.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. CR ( 2) P 1 / 26. RY*( 1) P 2 2.49 7.41 0.121 8. CR ( 5) P 1 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 10. CR ( 2) P 2 / 16. RY*( 1) P 1 2.49 7.41 0.121 13. CR ( 5) P 2 / 38. BD*( 3) P 1 - P 2 0.57 4.98 0.048 14. LP ( 1) P 1 / 26. RY*( 1) P 2 2.07 0.89 0.038 15. LP ( 1) P 2 / 16. RY*( 1) P 1 2.07 0.89 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (P2) 1. BD ( 1) P 1 - P 2 2.00000 -0.28955 2. BD ( 2) P 1 - P 2 2.00000 -0.28955 3. BD ( 3) P 1 - P 2 2.00000 -0.63640 4. CR ( 1) P 1 2.00000 -76.39347 5. CR ( 2) P 1 1.99958 -7.10639 26(v) 6. CR ( 3) P 1 1.99995 -4.74012 7. CR ( 4) P 1 1.99995 -4.74012 8. CR ( 5) P 1 1.99970 -4.73478 38(g) 9. CR ( 1) P 2 2.00000 -76.39347 10. CR ( 2) P 2 1.99958 -7.10639 16(v) 11. CR ( 3) P 2 1.99995 -4.74012 12. CR ( 4) P 2 1.99995 -4.74012 13. CR ( 5) P 2 1.99970 -4.73478 38(g) 14. LP ( 1) P 1 1.99822 -0.59467 26(v) 15. LP ( 1) P 2 1.99822 -0.59467 16(v) 16. RY*( 1) P 1 0.00219 0.30031 17. RY*( 2) P 1 0.00011 0.90199 18. RY*( 3) P 1 0.00001 0.31704 19. RY*( 4) P 1 0.00001 0.31704 20. RY*( 5) P 1 0.00000 0.37802 21. RY*( 6) P 1 0.00000 0.66538 22. RY*( 7) P 1 0.00000 0.70505 23. RY*( 8) P 1 0.00000 0.70505 24. RY*( 9) P 1 0.00000 0.66538 25. RY*( 10) P 1 0.00000 3.36483 26. RY*( 1) P 2 0.00219 0.30031 27. RY*( 2) P 2 0.00011 0.90199 28. RY*( 3) P 2 0.00001 0.31704 29. RY*( 4) P 2 0.00001 0.31704 30. RY*( 5) P 2 0.00000 0.37802 31. RY*( 6) P 2 0.00000 0.66538 32. RY*( 7) P 2 0.00000 0.70505 33. RY*( 8) P 2 0.00000 0.70505 34. RY*( 9) P 2 0.00000 0.66538 35. RY*( 10) P 2 0.00000 3.36483 36. BD*( 1) P 1 - P 2 0.00007 -0.07404 37. BD*( 2) P 1 - P 2 0.00007 -0.07404 38. BD*( 3) P 1 - P 2 0.00039 0.24601 ------------------------------- Total Lewis 29.99483 ( 99.9828%) Valence non-Lewis 0.00053 ( 0.0018%) Rydberg non-Lewis 0.00465 ( 0.0155%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0025 0.0026 3.8049 3.8049 797.7450 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 797.7450 Red. masses -- 30.9738 Frc consts -- 11.6137 IR Inten -- 0.0000 Atom AN X Y Z 1 15 0.00 0.00 0.71 2 15 0.00 0.00 -0.71 ------------------- - 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 Molecular mass: 61.94753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 200.58366 200.58366 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.43181 Rotational constant (GHZ): 8.997449 Zero-point vibrational energy 4771.6 (Joules/Mol) 1.14043 (Kcal/Mol) Vibrational temperatures: 1147.78 (Kelvin) Zero-point correction= 0.001817 (Hartree/Particle) Thermal correction to Energy= 0.004257 Thermal correction to Enthalpy= 0.005201 Thermal correction to Gibbs Free Energy= -0.019554 Sum of electronic and zero-point Energies= -682.687128 Sum of electronic and thermal Energies= -682.684688 Sum of electronic and thermal Enthalpies= -682.683744 Sum of electronic and thermal Free Energies= -682.708499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.671 5.622 52.101 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.291 Rotational 0.592 1.987 13.601 Vibrational 1.190 0.654 0.209 Q Log10(Q) Ln(Q) Total Bot 0.986294D+09 8.994006 20.709465 Total V=0 0.676004D+10 9.829949 22.634294 Vib (Bot) 0.149074D+00 -0.826598 -1.903312 Vib (V=0) 0.102175D+01 0.009345 0.021517 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191642D+08 7.282491 16.768556 Rotational 0.345234D+03 2.538113 5.844222 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000003117 2 15 0.000000000 0.000000000 -0.000003117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003117 RMS 0.000001800 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003117 RMS 0.000003117 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 R1 0.37298 ITU= 0 Eigenvalues --- 0.37298 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.56D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59887 0.00000 0.00000 -0.00001 -0.00001 3.59886 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.302496D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d,p)|P2|HBB15|16-Mar- 2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq||P2 small molecule optimisation||0,1|P,0.,0.,-0.9522191808|P, 0.,0.,0.9522191808||Version=EM64W-G09RevD.01|State=1-SGG|HF=-682.68894 54|RMSD=0.000e+000|RMSF=1.800e-006|ZeroPoint=0.0018174|Thermal=0.00425 69|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.|Polar=21.8570198,0.,21.8570198,0.,0.,66.0374467|PG=D*H [C*(P1.P1)]|NImag=0||0.00000848,0.,0.00000848,0.,0.,0.37297831,-0.0000 0848,0.,0.,0.00000848,0.,-0.00000848,0.,0.,0.00000848,0.,0.,-0.3729783 1,0.,0.,0.37297831||0.,0.,-0.00000312,0.,0.,0.00000312|||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 16 11:58:32 2016.