Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5592. 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 13-May-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631Gopt .chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt ub3lyp/6-31g(d) geom=connectivity scf=(conver=9) int=ultrafine -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 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=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- tet_NiCl2DHpe_opt_3-21G ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 Ni 0. 0. 0.75427 Cl 0. 2.03974 1.71802 Cl 0. -2.03974 1.71802 P -1.63525 -0.08972 -1.02767 H -2.31886 1.11144 -1.36985 P 1.63525 0.08972 -1.02767 H 2.69691 1.03161 -1.09992 C 0.64451 0.42622 -2.62455 H 1.25315 0.20169 -3.50356 H 0.40315 1.49407 -2.6304 C -0.64451 -0.42622 -2.62455 H -1.25315 -0.20169 -3.50356 H -0.40315 -1.49407 -2.6304 H 2.31886 -1.11144 -1.36985 H -2.69691 -1.03161 -1.09992 Add virtual bond connecting atoms P4 and Ni1 Dist= 4.57D+00. Add virtual bond connecting atoms P6 and Ni1 Dist= 4.57D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.256 estimate D2E/DX2 ! ! R2 R(1,3) 2.256 estimate D2E/DX2 ! ! R3 R(1,4) 2.4202 estimate D2E/DX2 ! ! R4 R(1,6) 2.4202 estimate D2E/DX2 ! ! R5 R(4,5) 1.4238 estimate D2E/DX2 ! ! R6 R(4,11) 1.9091 estimate D2E/DX2 ! ! R7 R(4,15) 1.4211 estimate D2E/DX2 ! ! R8 R(6,7) 1.4211 estimate D2E/DX2 ! ! R9 R(6,8) 1.9091 estimate D2E/DX2 ! ! R10 R(6,14) 1.4238 estimate D2E/DX2 ! ! R11 R(8,9) 1.0925 estimate D2E/DX2 ! ! R12 R(8,10) 1.0948 estimate D2E/DX2 ! ! R13 R(8,11) 1.5454 estimate D2E/DX2 ! ! R14 R(11,12) 1.0925 estimate D2E/DX2 ! ! R15 R(11,13) 1.0948 estimate D2E/DX2 ! ! A1 A(2,1,3) 129.4196 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.3686 estimate D2E/DX2 ! ! A3 A(2,1,6) 106.3211 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.3211 estimate D2E/DX2 ! ! A5 A(3,1,6) 110.3686 estimate D2E/DX2 ! ! A6 A(4,1,6) 85.1698 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.0392 estimate D2E/DX2 ! ! A8 A(1,4,11) 105.7682 estimate D2E/DX2 ! ! A9 A(1,4,15) 124.5258 estimate D2E/DX2 ! ! A10 A(5,4,11) 101.3522 estimate D2E/DX2 ! ! A11 A(5,4,15) 100.8504 estimate D2E/DX2 ! ! A12 A(11,4,15) 103.1998 estimate D2E/DX2 ! ! A13 A(1,6,7) 124.5258 estimate D2E/DX2 ! ! A14 A(1,6,8) 105.7682 estimate D2E/DX2 ! ! A15 A(1,6,14) 118.0392 estimate D2E/DX2 ! ! A16 A(7,6,8) 103.1998 estimate D2E/DX2 ! ! A17 A(7,6,14) 100.8504 estimate D2E/DX2 ! ! A18 A(8,6,14) 101.3522 estimate D2E/DX2 ! ! A19 A(6,8,9) 110.344 estimate D2E/DX2 ! ! A20 A(6,8,10) 106.9051 estimate D2E/DX2 ! ! A21 A(6,8,11) 109.6113 estimate D2E/DX2 ! ! A22 A(9,8,10) 108.6014 estimate D2E/DX2 ! ! A23 A(9,8,11) 110.5688 estimate D2E/DX2 ! ! A24 A(10,8,11) 110.7407 estimate D2E/DX2 ! ! A25 A(4,11,8) 109.6113 estimate D2E/DX2 ! ! A26 A(4,11,12) 110.344 estimate D2E/DX2 ! ! A27 A(4,11,13) 106.9051 estimate D2E/DX2 ! ! A28 A(8,11,12) 110.5688 estimate D2E/DX2 ! ! A29 A(8,11,13) 110.7407 estimate D2E/DX2 ! ! A30 A(12,11,13) 108.6014 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 5.4305 estimate D2E/DX2 ! ! D2 D(2,1,4,11) 117.8958 estimate D2E/DX2 ! ! D3 D(2,1,4,15) -123.2711 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 149.969 estimate D2E/DX2 ! ! D5 D(3,1,4,11) -97.5657 estimate D2E/DX2 ! ! D6 D(3,1,4,15) 21.2674 estimate D2E/DX2 ! ! D7 D(6,1,4,5) -100.2015 estimate D2E/DX2 ! ! D8 D(6,1,4,11) 12.2638 estimate D2E/DX2 ! ! D9 D(6,1,4,15) 131.0968 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 21.2674 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -97.5657 estimate D2E/DX2 ! ! D12 D(2,1,6,14) 149.969 estimate D2E/DX2 ! ! D13 D(3,1,6,7) -123.2711 estimate D2E/DX2 ! ! D14 D(3,1,6,8) 117.8958 estimate D2E/DX2 ! ! D15 D(3,1,6,14) 5.4305 estimate D2E/DX2 ! ! D16 D(4,1,6,7) 131.0968 estimate D2E/DX2 ! ! D17 D(4,1,6,8) 12.2638 estimate D2E/DX2 ! ! D18 D(4,1,6,14) -100.2015 estimate D2E/DX2 ! ! D19 D(1,4,11,8) -41.8541 estimate D2E/DX2 ! ! D20 D(1,4,11,12) -163.8523 estimate D2E/DX2 ! ! D21 D(1,4,11,13) 78.2264 estimate D2E/DX2 ! ! D22 D(5,4,11,8) 81.8494 estimate D2E/DX2 ! ! D23 D(5,4,11,12) -40.1488 estimate D2E/DX2 ! ! D24 D(5,4,11,13) -158.0701 estimate D2E/DX2 ! ! D25 D(15,4,11,8) -174.01 estimate D2E/DX2 ! ! D26 D(15,4,11,12) 63.9918 estimate D2E/DX2 ! ! D27 D(15,4,11,13) -53.9295 estimate D2E/DX2 ! ! D28 D(1,6,8,9) -163.8523 estimate D2E/DX2 ! ! D29 D(1,6,8,10) 78.2264 estimate D2E/DX2 ! ! D30 D(1,6,8,11) -41.8541 estimate D2E/DX2 ! ! D31 D(7,6,8,9) 63.9918 estimate D2E/DX2 ! ! D32 D(7,6,8,10) -53.9295 estimate D2E/DX2 ! ! D33 D(7,6,8,11) -174.01 estimate D2E/DX2 ! ! D34 D(14,6,8,9) -40.1488 estimate D2E/DX2 ! ! D35 D(14,6,8,10) -158.0701 estimate D2E/DX2 ! ! D36 D(14,6,8,11) 81.8494 estimate D2E/DX2 ! ! D37 D(6,8,11,4) 54.7675 estimate D2E/DX2 ! ! D38 D(6,8,11,12) 176.6312 estimate D2E/DX2 ! ! D39 D(6,8,11,13) -62.9436 estimate D2E/DX2 ! ! D40 D(9,8,11,4) 176.6312 estimate D2E/DX2 ! ! D41 D(9,8,11,12) -61.5051 estimate D2E/DX2 ! ! D42 D(9,8,11,13) 58.9201 estimate D2E/DX2 ! ! D43 D(10,8,11,4) -62.9436 estimate D2E/DX2 ! ! D44 D(10,8,11,12) 58.9201 estimate D2E/DX2 ! ! D45 D(10,8,11,13) 179.3454 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.754268 2 17 0 0.000000 2.039742 1.718023 3 17 0 0.000000 -2.039742 1.718023 4 15 0 -1.635253 -0.089721 -1.027673 5 1 0 -2.318856 1.111443 -1.369846 6 15 0 1.635253 0.089721 -1.027673 7 1 0 2.696911 1.031607 -1.099923 8 6 0 0.644505 0.426215 -2.624553 9 1 0 1.253149 0.201686 -3.503564 10 1 0 0.403151 1.494070 -2.630402 11 6 0 -0.644505 -0.426215 -2.624553 12 1 0 -1.253149 -0.201686 -3.503564 13 1 0 -0.403151 -1.494070 -2.630402 14 1 0 2.318856 -1.111443 -1.369846 15 1 0 -2.696911 -1.031607 -1.099923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.255963 0.000000 3 Cl 2.255963 4.079484 0.000000 4 P 2.420210 3.840249 3.743726 0.000000 5 H 3.335305 3.971620 4.984174 1.423794 0.000000 6 P 2.420210 3.743726 3.840249 3.275425 4.098289 7 H 3.431554 4.028708 4.964608 4.475516 5.023659 8 C 3.466046 4.677267 5.035305 2.830815 3.290188 9 H 4.442994 5.675720 5.818879 3.815471 4.259064 10 H 3.721662 4.401033 5.617754 3.038458 3.024025 11 C 3.466046 5.035305 4.677267 1.909145 2.596562 12 H 4.442994 5.818879 5.675720 2.507703 2.722644 13 H 3.721662 5.617754 4.401033 2.461506 3.470969 14 H 3.335305 4.984174 3.971620 4.098289 5.142917 15 H 3.431554 4.964608 4.028708 1.421087 2.192817 6 7 8 9 10 6 P 0.000000 7 H 1.421087 0.000000 8 C 1.909145 2.627426 0.000000 9 H 2.507703 2.924159 1.092484 0.000000 10 H 2.461506 2.795992 1.094806 1.776278 0.000000 11 C 2.830815 3.951557 1.545375 2.183578 2.187490 12 H 3.815471 4.785549 2.183578 2.538550 2.526129 13 H 3.038458 4.281565 2.187490 2.526129 3.095013 14 H 1.423794 2.192817 2.596562 2.722644 3.470969 15 H 4.475516 5.774960 3.951557 4.785549 4.281565 11 12 13 14 15 11 C 0.000000 12 H 1.092484 0.000000 13 H 1.094806 1.776278 0.000000 14 H 3.290188 4.259064 3.024025 0.000000 15 H 2.627426 2.924159 2.795992 5.023659 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.754268 2 17 0 0.000000 2.039742 1.718023 3 17 0 0.000000 -2.039742 1.718023 4 15 0 -1.635253 -0.089721 -1.027673 5 1 0 -2.318856 1.111443 -1.369846 6 15 0 1.635253 0.089721 -1.027673 7 1 0 2.696911 1.031607 -1.099923 8 6 0 0.644505 0.426215 -2.624553 9 1 0 1.253149 0.201686 -3.503564 10 1 0 0.403151 1.494070 -2.630402 11 6 0 -0.644505 -0.426215 -2.624553 12 1 0 -1.253149 -0.201686 -3.503564 13 1 0 -0.403151 -1.494070 -2.630402 14 1 0 2.318856 -1.111443 -1.369846 15 1 0 -2.696911 -1.031607 -1.099923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9915885 0.7070141 0.6152774 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 959.3146306733 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 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: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 3-B. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -3192.36525313 A.U. after 22 cycles NFock= 22 Conv=0.34D-09 -V/T= 2.0027 = 0.0000 = 0.0000 = 1.0000 = 2.0049 S= 1.0016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0049, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 3-B. Alpha occ. eigenvalues -- -299.91672-101.46858-101.46858 -77.14596 -77.14596 Alpha occ. eigenvalues -- -35.89305 -31.31838 -31.31696 -31.31490 -10.26055 Alpha occ. eigenvalues -- -10.26036 -9.38519 -9.38518 -7.14508 -7.14508 Alpha occ. eigenvalues -- -7.14172 -7.14171 -7.14153 -7.14152 -6.61915 Alpha occ. eigenvalues -- -6.61914 -4.78104 -4.78103 -4.78093 -4.78091 Alpha occ. eigenvalues -- -4.77751 -4.77750 -4.13182 -2.72422 -2.72107 Alpha occ. eigenvalues -- -2.71716 -0.83808 -0.73957 -0.73477 -0.73105 Alpha occ. eigenvalues -- -0.67530 -0.62700 -0.51072 -0.50792 -0.46638 Alpha occ. eigenvalues -- -0.43855 -0.42059 -0.41746 -0.41106 -0.39556 Alpha occ. eigenvalues -- -0.38825 -0.38536 -0.37157 -0.35969 -0.35666 Alpha occ. eigenvalues -- -0.30550 -0.28991 -0.28557 -0.25404 -0.25278 Alpha occ. eigenvalues -- -0.25086 -0.24885 Alpha virt. eigenvalues -- -0.04285 -0.02408 0.00161 0.01063 0.02141 Alpha virt. eigenvalues -- 0.04675 0.05892 0.06411 0.08501 0.08621 Alpha virt. eigenvalues -- 0.10185 0.11608 0.11809 0.13181 0.16546 Alpha virt. eigenvalues -- 0.18904 0.19767 0.22126 0.25860 0.27298 Alpha virt. eigenvalues -- 0.29532 0.30103 0.32427 0.33448 0.35531 Alpha virt. eigenvalues -- 0.43607 0.44293 0.44506 0.48737 0.50001 Alpha virt. eigenvalues -- 0.53878 0.54029 0.55698 0.56078 0.58545 Alpha virt. eigenvalues -- 0.58812 0.59651 0.63562 0.66823 0.68064 Alpha virt. eigenvalues -- 0.68518 0.69111 0.71596 0.71976 0.73535 Alpha virt. eigenvalues -- 0.74556 0.76037 0.76526 0.79209 0.84356 Alpha virt. eigenvalues -- 0.85903 0.87683 0.88469 0.91029 0.92300 Alpha virt. eigenvalues -- 0.93619 0.93791 0.93994 0.94392 0.94602 Alpha virt. eigenvalues -- 0.97086 0.97224 0.99661 1.01945 1.02061 Alpha virt. eigenvalues -- 1.05651 1.06515 1.12244 1.15726 1.22023 Alpha virt. eigenvalues -- 1.32922 1.46357 1.51511 1.54330 1.80424 Alpha virt. eigenvalues -- 1.81926 1.85182 1.88918 1.92237 1.93895 Alpha virt. eigenvalues -- 1.95631 1.96473 2.11569 2.16000 2.24035 Alpha virt. eigenvalues -- 2.26146 2.29960 2.30555 2.30686 2.30769 Alpha virt. eigenvalues -- 2.32264 2.34244 2.41627 2.54159 3.37787 Alpha virt. eigenvalues -- 3.39945 4.10784 4.31957 4.34204 4.35221 Alpha virt. eigenvalues -- 32.48320 Beta occ. eigenvalues -- -299.91618-101.46794-101.46794 -77.14553 -77.14553 Beta occ. eigenvalues -- -35.85165 -31.28374 -31.28299 -31.28189 -10.26058 Beta occ. eigenvalues -- -10.26038 -9.38460 -9.38459 -7.14411 -7.14410 Beta occ. eigenvalues -- -7.14082 -7.14080 -7.14072 -7.14070 -6.61861 Beta occ. eigenvalues -- -6.61859 -4.78064 -4.78063 -4.78056 -4.78055 Beta occ. eigenvalues -- -4.77661 -4.77660 -4.03939 -2.62527 -2.62363 Beta occ. eigenvalues -- -2.62003 -0.83780 -0.73501 -0.73070 -0.72964 Beta occ. eigenvalues -- -0.67309 -0.62572 -0.51018 -0.50702 -0.46569 Beta occ. eigenvalues -- -0.43709 -0.41661 -0.39579 -0.39533 -0.38281 Beta occ. eigenvalues -- -0.34080 -0.32741 -0.32402 -0.32242 -0.30840 Beta occ. eigenvalues -- -0.27606 -0.26872 -0.26707 -0.24504 -0.24020 Beta virt. eigenvalues -- -0.09898 -0.09242 -0.03873 -0.02093 0.00639 Beta virt. eigenvalues -- 0.01401 0.02366 0.04803 0.06433 0.06589 Beta virt. eigenvalues -- 0.08724 0.08782 0.10269 0.11641 0.12151 Beta virt. eigenvalues -- 0.13295 0.16709 0.19280 0.20493 0.22913 Beta virt. eigenvalues -- 0.26321 0.27366 0.29769 0.30534 0.32805 Beta virt. eigenvalues -- 0.33982 0.35853 0.43743 0.44474 0.44720 Beta virt. eigenvalues -- 0.48909 0.50141 0.54031 0.54146 0.55774 Beta virt. eigenvalues -- 0.56146 0.58749 0.58946 0.59822 0.63761 Beta virt. eigenvalues -- 0.67098 0.68203 0.68720 0.69279 0.71716 Beta virt. eigenvalues -- 0.72771 0.73763 0.74751 0.76200 0.76702 Beta virt. eigenvalues -- 0.80036 0.84388 0.85956 0.87785 0.88644 Beta virt. eigenvalues -- 0.91157 0.92552 0.93841 0.94193 0.94439 Beta virt. eigenvalues -- 0.94805 0.95085 0.97392 0.97724 0.99856 Beta virt. eigenvalues -- 1.02307 1.02542 1.06351 1.06945 1.12366 Beta virt. eigenvalues -- 1.16049 1.22567 1.34357 1.46385 1.51543 Beta virt. eigenvalues -- 1.54343 1.82162 1.83607 1.86069 1.92335 Beta virt. eigenvalues -- 1.94077 1.97220 1.98131 2.03973 2.11656 Beta virt. eigenvalues -- 2.16067 2.24105 2.26153 2.31483 2.32856 Beta virt. eigenvalues -- 2.32921 2.33386 2.36558 2.37743 2.45430 Beta virt. eigenvalues -- 2.54164 3.37933 3.40105 4.10787 4.31956 Beta virt. eigenvalues -- 4.34382 4.35394 32.53074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 26.692030 0.302793 0.302793 0.093150 0.001562 0.093150 2 Cl 0.302793 17.197572 -0.005859 -0.019775 -0.000204 -0.022312 3 Cl 0.302793 -0.005859 17.197572 -0.022312 0.000157 -0.019775 4 P 0.093150 -0.019775 -0.022312 14.074044 0.300554 -0.028871 5 H 0.001562 -0.000204 0.000157 0.300554 0.694411 0.001152 6 P 0.093150 -0.022312 -0.019775 -0.028871 0.001152 14.074044 7 H -0.001437 -0.000219 0.000112 0.001068 0.000001 0.312029 8 C 0.001477 0.000037 0.000096 -0.054166 -0.001782 0.270047 9 H -0.002187 -0.000006 -0.000007 0.005420 -0.000037 -0.025441 10 H 0.005494 -0.000049 -0.000009 -0.005673 0.001763 -0.036519 11 C 0.001477 0.000096 0.000037 0.270047 -0.020253 -0.054166 12 H -0.002187 -0.000007 -0.000006 -0.025441 -0.003534 0.005420 13 H 0.005494 -0.000009 -0.000049 -0.036519 0.001695 -0.005673 14 H 0.001562 0.000157 -0.000204 0.001152 -0.000003 0.300554 15 H -0.001437 0.000112 -0.000219 0.312029 -0.029005 0.001068 7 8 9 10 11 12 1 Ni -0.001437 0.001477 -0.002187 0.005494 0.001477 -0.002187 2 Cl -0.000219 0.000037 -0.000006 -0.000049 0.000096 -0.000007 3 Cl 0.000112 0.000096 -0.000007 -0.000009 0.000037 -0.000006 4 P 0.001068 -0.054166 0.005420 -0.005673 0.270047 -0.025441 5 H 0.000001 -0.001782 -0.000037 0.001763 -0.020253 -0.003534 6 P 0.312029 0.270047 -0.025441 -0.036519 -0.054166 0.005420 7 H 0.677988 -0.018489 -0.000672 -0.001740 0.001658 -0.000041 8 C -0.018489 5.257138 0.367991 0.373088 0.344054 -0.030135 9 H -0.000672 0.367991 0.518116 -0.024915 -0.030135 -0.002912 10 H -0.001740 0.373088 -0.024915 0.509924 -0.031737 -0.003831 11 C 0.001658 0.344054 -0.030135 -0.031737 5.257138 0.367991 12 H -0.000041 -0.030135 -0.002912 -0.003831 0.367991 0.518116 13 H -0.000041 -0.031737 -0.003831 0.004133 0.373088 -0.024915 14 H -0.029005 -0.020253 -0.003534 0.001695 -0.001782 -0.000037 15 H 0.000000 0.001658 -0.000041 -0.000041 -0.018489 -0.000672 13 14 15 1 Ni 0.005494 0.001562 -0.001437 2 Cl -0.000009 0.000157 0.000112 3 Cl -0.000049 -0.000204 -0.000219 4 P -0.036519 0.001152 0.312029 5 H 0.001695 -0.000003 -0.029005 6 P -0.005673 0.300554 0.001068 7 H -0.000041 -0.029005 0.000000 8 C -0.031737 -0.020253 0.001658 9 H -0.003831 -0.003534 -0.000041 10 H 0.004133 0.001695 -0.000041 11 C 0.373088 -0.001782 -0.018489 12 H -0.024915 -0.000037 -0.000672 13 H 0.509924 0.001763 -0.001740 14 H 0.001763 0.694411 0.000001 15 H -0.001740 0.000001 0.677988 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Ni 1.785906 -0.008199 -0.008199 -0.005151 -0.000238 -0.005151 2 Cl -0.008199 0.082155 -0.000230 -0.001431 0.000058 -0.002007 3 Cl -0.008199 -0.000230 0.082155 -0.002007 0.000008 -0.001431 4 P -0.005151 -0.001431 -0.002007 0.039331 0.004557 0.007260 5 H -0.000238 0.000058 0.000008 0.004557 -0.005088 -0.000260 6 P -0.005151 -0.002007 -0.001431 0.007260 -0.000260 0.039331 7 H -0.000298 0.000100 0.000010 -0.000088 -0.000002 0.002690 8 C -0.000714 0.000018 0.000017 -0.000322 0.000283 0.007877 9 H 0.000003 -0.000002 -0.000001 0.000236 0.000002 -0.002305 10 H 0.000140 0.000002 0.000000 0.000293 -0.000056 0.000149 11 C -0.000714 0.000017 0.000018 0.007877 -0.000387 -0.000322 12 H 0.000003 -0.000001 -0.000002 -0.002305 -0.000215 0.000236 13 H 0.000140 0.000000 0.000002 0.000149 0.000002 0.000293 14 H -0.000238 0.000008 0.000058 -0.000260 0.000000 0.004557 15 H -0.000298 0.000010 0.000100 0.002690 0.001675 -0.000088 7 8 9 10 11 12 1 Ni -0.000298 -0.000714 0.000003 0.000140 -0.000714 0.000003 2 Cl 0.000100 0.000018 -0.000002 0.000002 0.000017 -0.000001 3 Cl 0.000010 0.000017 -0.000001 0.000000 0.000018 -0.000002 4 P -0.000088 -0.000322 0.000236 0.000293 0.007877 -0.002305 5 H -0.000002 0.000283 0.000002 -0.000056 -0.000387 -0.000215 6 P 0.002690 0.007877 -0.002305 0.000149 -0.000322 0.000236 7 H -0.002403 0.000150 -0.000107 0.000011 0.000024 0.000000 8 C 0.000150 -0.009421 0.001363 0.000017 -0.000789 -0.000376 9 H -0.000107 0.001363 0.001718 0.000039 -0.000376 0.000126 10 H 0.000011 0.000017 0.000039 -0.000273 -0.000230 -0.000011 11 C 0.000024 -0.000789 -0.000376 -0.000230 -0.009421 0.001363 12 H 0.000000 -0.000376 0.000126 -0.000011 0.001363 0.001718 13 H 0.000005 -0.000230 -0.000011 -0.000007 0.000017 0.000039 14 H 0.001675 -0.000387 -0.000215 0.000002 0.000283 0.000002 15 H 0.000000 0.000024 0.000000 0.000005 0.000150 -0.000107 13 14 15 1 Ni 0.000140 -0.000238 -0.000298 2 Cl 0.000000 0.000008 0.000010 3 Cl 0.000002 0.000058 0.000100 4 P 0.000149 -0.000260 0.002690 5 H 0.000002 0.000000 0.001675 6 P 0.000293 0.004557 -0.000088 7 H 0.000005 0.001675 0.000000 8 C -0.000230 -0.000387 0.000024 9 H -0.000011 -0.000215 0.000000 10 H -0.000007 0.000002 0.000005 11 C 0.000017 0.000283 0.000150 12 H 0.000039 0.000002 -0.000107 13 H -0.000273 -0.000056 0.000011 14 H -0.000056 -0.005088 -0.000002 15 H 0.000011 -0.000002 -0.002403 Mulliken charges and spin densities: 1 2 1 Ni 0.506268 1.756994 2 Cl -0.452326 0.070500 3 Cl -0.452326 0.070500 4 P 0.135293 0.050832 5 H 0.053524 0.000340 6 P 0.135293 0.050832 7 H 0.058789 0.001769 8 C -0.459022 -0.002490 9 H 0.202191 0.000470 10 H 0.208417 0.000082 11 C -0.459022 -0.002490 12 H 0.202191 0.000470 13 H 0.208417 0.000082 14 H 0.053524 0.000340 15 H 0.058789 0.001769 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Ni 0.506268 1.756994 2 Cl -0.452326 0.070500 3 Cl -0.452326 0.070500 4 P 0.247606 0.052941 6 P 0.247606 0.052941 8 C -0.048414 -0.001938 11 C -0.048414 -0.001938 Electronic spatial extent (au): = 2120.2301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -10.7617 Tot= 10.7617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1553 YY= -96.0007 ZZ= -81.3991 XY= 0.9614 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.3630 YY= -13.4823 ZZ= 1.1193 XY= 0.9614 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -28.1188 XYY= 0.0000 XXY= 0.0000 XXZ= -5.5844 XZZ= 0.0000 YZZ= 0.0000 YYZ= -26.6693 XYZ= -0.9185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -588.0847 YYYY= -887.8957 ZZZZ= -1339.1554 XXXY= -16.4593 XXXZ= 0.0000 YYYX= -21.5691 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -239.4971 XXZZ= -322.4305 YYZZ= -401.9230 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.8781 N-N= 9.593146306733D+02 E-N=-9.515775322080D+03 KE= 3.183900874767D+03 Symmetry A KE= 1.983493503254D+03 Symmetry B KE= 1.200407371513D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ni(61) 0.25562 -51.14139 -18.24852 -17.05893 2 Cl(35) 0.02167 4.75094 1.69525 1.58474 3 Cl(35) 0.02167 4.75094 1.69525 1.58474 4 P(31) 0.17151 155.30661 55.41726 51.80471 5 H(1) 0.00099 2.20543 0.78695 0.73565 6 P(31) 0.17151 155.30661 55.41726 51.80471 7 H(1) 0.00152 3.40307 1.21430 1.13514 8 C(13) -0.00118 -0.66402 -0.23694 -0.22149 9 H(1) 0.00056 1.26124 0.45004 0.42070 10 H(1) 0.00000 0.00092 0.00033 0.00031 11 C(13) -0.00118 -0.66402 -0.23694 -0.22149 12 H(1) 0.00056 1.26124 0.45004 0.42070 13 H(1) 0.00000 0.00092 0.00033 0.00031 14 H(1) 0.00099 2.20543 0.78695 0.73565 15 H(1) 0.00152 3.40307 1.21430 1.13514 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.102391 -0.137916 0.240307 2 Atom -0.038961 -0.249454 0.288415 3 Atom -0.038961 -0.249454 0.288415 4 Atom -0.034500 -0.083477 0.117977 5 Atom 0.001780 -0.003463 0.001683 6 Atom -0.034500 -0.083477 0.117977 7 Atom 0.005020 -0.004503 -0.000517 8 Atom -0.005951 -0.005888 0.011840 9 Atom -0.002103 -0.003504 0.005607 10 Atom -0.004642 -0.002903 0.007544 11 Atom -0.005951 -0.005888 0.011840 12 Atom -0.002103 -0.003504 0.005607 13 Atom -0.004642 -0.002903 0.007544 14 Atom 0.001780 -0.003463 0.001683 15 Atom 0.005020 -0.004503 -0.000517 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.137328 0.000000 0.000000 2 Atom -0.022991 0.027622 0.180148 3 Atom -0.022991 -0.027622 -0.180148 4 Atom -0.000304 0.090893 0.005151 5 Atom -0.005476 0.010081 -0.004536 6 Atom -0.000304 -0.090893 -0.005151 7 Atom 0.006025 -0.008764 -0.002761 8 Atom 0.001014 -0.004589 -0.001886 9 Atom 0.000044 -0.002270 -0.000450 10 Atom 0.000528 -0.001301 -0.005821 11 Atom 0.001014 0.004589 0.001886 12 Atom 0.000044 0.002270 0.000450 13 Atom 0.000528 0.001301 0.005821 14 Atom -0.005476 -0.010081 0.004536 15 Atom 0.006025 0.008764 0.002761 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2586 12.352 4.408 4.120 -0.6602 0.7511 0.0000 1 Ni(61) Bbb 0.0183 -0.875 -0.312 -0.292 0.7511 0.6602 0.0000 Bcc 0.2403 -11.478 -4.095 -3.828 0.0000 0.0000 1.0000 Baa -0.3076 -16.098 -5.744 -5.370 0.1113 0.9498 -0.2923 2 Cl(35) Bbb -0.0366 -1.916 -0.684 -0.639 0.9924 -0.1216 -0.0170 Bcc 0.3442 18.014 6.428 6.009 0.0516 0.2882 0.9562 Baa -0.3076 -16.098 -5.744 -5.370 0.1113 0.9498 0.2923 3 Cl(35) Bbb -0.0366 -1.916 -0.684 -0.639 0.9924 -0.1216 0.0170 Bcc 0.3442 18.014 6.428 6.009 -0.0516 -0.2882 0.9562 Baa -0.0844 -18.239 -6.508 -6.084 0.2752 0.9500 -0.1478 4 P(31) Bbb -0.0761 -16.449 -5.870 -5.487 0.8636 -0.3118 -0.3962 Bcc 0.1605 34.688 12.378 11.571 0.4225 0.0186 0.9062 Baa -0.0085 -4.541 -1.621 -1.515 0.7416 0.2425 -0.6254 5 H(1) Bbb -0.0061 -3.245 -1.158 -1.082 0.0711 0.8987 0.4328 Bcc 0.0146 7.786 2.778 2.597 0.6670 -0.3654 0.6493 Baa -0.0844 -18.239 -6.508 -6.084 0.2752 0.9500 0.1478 6 P(31) Bbb -0.0761 -16.449 -5.870 -5.487 0.8636 -0.3118 0.3962 Bcc 0.1605 34.688 12.378 11.571 -0.4225 -0.0186 0.9062 Baa -0.0081 -4.343 -1.550 -1.449 -0.6037 0.6527 -0.4578 7 H(1) Bbb -0.0056 -2.999 -1.070 -1.000 0.1979 0.6790 0.7070 Bcc 0.0138 7.342 2.620 2.449 0.7723 0.3362 -0.5390 Baa -0.0073 -0.981 -0.350 -0.327 0.8959 -0.4085 0.1745 8 C(13) Bbb -0.0059 -0.788 -0.281 -0.263 0.3755 0.9063 0.1938 Bcc 0.0132 1.769 0.631 0.590 -0.2373 -0.1081 0.9654 Baa -0.0035 -1.884 -0.672 -0.629 0.0775 0.9947 0.0682 9 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.9619 -0.0926 0.2574 Bcc 0.0062 3.333 1.189 1.112 -0.2623 -0.0457 0.9639 Baa -0.0055 -2.936 -1.048 -0.979 0.0647 0.9089 0.4119 10 H(1) Bbb -0.0048 -2.545 -0.908 -0.849 0.9935 -0.0974 0.0589 Bcc 0.0103 5.481 1.956 1.828 -0.0937 -0.4054 0.9093 Baa -0.0073 -0.981 -0.350 -0.327 0.8959 -0.4085 -0.1745 11 C(13) Bbb -0.0059 -0.788 -0.281 -0.263 0.3755 0.9063 -0.1938 Bcc 0.0132 1.769 0.631 0.590 0.2373 0.1081 0.9654 Baa -0.0035 -1.884 -0.672 -0.629 0.0775 0.9947 -0.0682 12 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.9619 -0.0926 -0.2574 Bcc 0.0062 3.333 1.189 1.112 0.2623 0.0457 0.9639 Baa -0.0055 -2.936 -1.048 -0.979 0.0647 0.9089 -0.4119 13 H(1) Bbb -0.0048 -2.545 -0.908 -0.849 0.9935 -0.0974 -0.0589 Bcc 0.0103 5.481 1.956 1.828 0.0937 0.4054 0.9093 Baa -0.0085 -4.541 -1.621 -1.515 0.7416 0.2425 0.6254 14 H(1) Bbb -0.0061 -3.245 -1.158 -1.082 0.0711 0.8987 -0.4328 Bcc 0.0146 7.786 2.778 2.597 0.6670 -0.3654 -0.6493 Baa -0.0081 -4.343 -1.550 -1.449 -0.6037 0.6527 0.4578 15 H(1) Bbb -0.0056 -2.999 -1.070 -1.000 -0.1979 -0.6790 0.7070 Bcc 0.0138 7.342 2.620 2.449 0.7723 0.3362 0.5390 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 0.004618762 2 17 -0.000099330 -0.007546417 -0.006750960 3 17 0.000099330 0.007546417 -0.006750960 4 15 0.006547905 0.000133527 -0.005569082 5 1 0.001221805 -0.005128337 0.000865137 6 15 -0.006547905 -0.000133527 -0.005569082 7 1 -0.003559544 -0.003527299 -0.000362864 8 6 0.004030955 -0.006076815 0.010796294 9 1 0.000463892 0.000865638 -0.000828560 10 1 0.000528214 0.000400229 -0.000459346 11 6 -0.004030955 0.006076815 0.010796294 12 1 -0.000463892 -0.000865638 -0.000828560 13 1 -0.000528214 -0.000400229 -0.000459346 14 1 -0.001221805 0.005128337 0.000865137 15 1 0.003559544 0.003527299 -0.000362864 ------------------------------------------------------------------- Cartesian Forces: Max 0.010796294 RMS 0.004283976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011509090 RMS 0.002821348 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00517 0.00805 0.02255 0.02587 0.04046 Eigenvalues --- 0.04115 0.04649 0.04819 0.05195 0.05401 Eigenvalues --- 0.05831 0.06855 0.06949 0.07718 0.07721 Eigenvalues --- 0.08135 0.08148 0.08645 0.09329 0.09331 Eigenvalues --- 0.11642 0.11764 0.11882 0.11946 0.11946 Eigenvalues --- 0.12082 0.18634 0.18738 0.19836 0.20543 Eigenvalues --- 0.20710 0.20710 0.20868 0.20868 0.27356 Eigenvalues --- 0.34263 0.34263 0.34527 0.34527 RFO step: Lambda=-4.97854969D-03 EMin= 5.16964501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02908415 RMS(Int)= 0.00016309 Iteration 2 RMS(Cart)= 0.00018102 RMS(Int)= 0.00003336 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003336 ClnCor: largest displacement from symmetrization is 2.47D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26315 -0.00971 0.00000 -0.07801 -0.07801 4.18515 R2 4.26315 -0.00971 0.00000 -0.07801 -0.07801 4.18515 R3 4.57353 -0.00673 0.00000 -0.06970 -0.06968 4.50385 R4 4.57353 -0.00673 0.00000 -0.06970 -0.06968 4.50385 R5 2.69058 -0.00512 0.00000 -0.02415 -0.02415 2.66643 R6 3.60776 -0.01151 0.00000 -0.06138 -0.06140 3.54637 R7 2.68546 -0.00498 0.00000 -0.02330 -0.02330 2.66216 R8 2.68546 -0.00498 0.00000 -0.02330 -0.02330 2.66216 R9 3.60776 -0.01151 0.00000 -0.06138 -0.06140 3.54637 R10 2.69058 -0.00512 0.00000 -0.02415 -0.02415 2.66643 R11 2.06450 0.00075 0.00000 0.00213 0.00213 2.06663 R12 2.06888 0.00028 0.00000 0.00080 0.00080 2.06968 R13 2.92034 -0.00266 0.00000 -0.01097 -0.01100 2.90934 R14 2.06450 0.00075 0.00000 0.00213 0.00213 2.06663 R15 2.06888 0.00028 0.00000 0.00080 0.00080 2.06968 A1 2.25880 0.00369 0.00000 0.02990 0.02995 2.28875 A2 1.92629 -0.00128 0.00000 -0.01249 -0.01255 1.91375 A3 1.85565 -0.00099 0.00000 -0.00842 -0.00846 1.84720 A4 1.85565 -0.00099 0.00000 -0.00842 -0.00846 1.84720 A5 1.92629 -0.00128 0.00000 -0.01249 -0.01255 1.91375 A6 1.48649 -0.00105 0.00000 -0.00038 -0.00033 1.48617 A7 2.06017 0.00047 0.00000 0.00971 0.00967 2.06984 A8 1.84600 0.00044 0.00000 0.00748 0.00746 1.85347 A9 2.17338 0.00046 0.00000 0.00004 0.00007 2.17346 A10 1.76893 -0.00005 0.00000 0.00048 0.00037 1.76930 A11 1.76017 -0.00075 0.00000 -0.01132 -0.01132 1.74886 A12 1.80118 -0.00080 0.00000 -0.00793 -0.00792 1.79325 A13 2.17338 0.00046 0.00000 0.00004 0.00007 2.17346 A14 1.84600 0.00044 0.00000 0.00748 0.00746 1.85347 A15 2.06017 0.00047 0.00000 0.00971 0.00967 2.06984 A16 1.80118 -0.00080 0.00000 -0.00793 -0.00792 1.79325 A17 1.76017 -0.00075 0.00000 -0.01132 -0.01132 1.74886 A18 1.76893 -0.00005 0.00000 0.00048 0.00037 1.76930 A19 1.92587 -0.00017 0.00000 0.00491 0.00489 1.93075 A20 1.86585 -0.00001 0.00000 -0.00449 -0.00444 1.86140 A21 1.91308 0.00028 0.00000 0.00152 0.00141 1.91449 A22 1.89545 -0.00044 0.00000 -0.00836 -0.00836 1.88709 A23 1.92979 0.00056 0.00000 0.00702 0.00703 1.93682 A24 1.93279 -0.00024 0.00000 -0.00103 -0.00102 1.93177 A25 1.91308 0.00028 0.00000 0.00152 0.00141 1.91449 A26 1.92587 -0.00017 0.00000 0.00491 0.00489 1.93075 A27 1.86585 -0.00001 0.00000 -0.00449 -0.00444 1.86140 A28 1.92979 0.00056 0.00000 0.00702 0.00703 1.93682 A29 1.93279 -0.00024 0.00000 -0.00103 -0.00102 1.93177 A30 1.89545 -0.00044 0.00000 -0.00836 -0.00836 1.88709 D1 0.09478 -0.00171 0.00000 -0.02170 -0.02170 0.07308 D2 2.05767 -0.00122 0.00000 -0.01082 -0.01079 2.04688 D3 -2.15149 -0.00160 0.00000 -0.01487 -0.01483 -2.16632 D4 2.61745 0.00140 0.00000 0.00088 0.00083 2.61828 D5 -1.70284 0.00189 0.00000 0.01176 0.01174 -1.69110 D6 0.37119 0.00151 0.00000 0.00771 0.00770 0.37888 D7 -1.74885 -0.00025 0.00000 -0.01238 -0.01242 -1.76127 D8 0.21404 0.00024 0.00000 -0.00149 -0.00151 0.21253 D9 2.28807 -0.00014 0.00000 -0.00554 -0.00556 2.28252 D10 0.37119 0.00151 0.00000 0.00771 0.00770 0.37888 D11 -1.70284 0.00189 0.00000 0.01176 0.01174 -1.69110 D12 2.61745 0.00140 0.00000 0.00088 0.00083 2.61828 D13 -2.15149 -0.00160 0.00000 -0.01487 -0.01483 -2.16632 D14 2.05767 -0.00122 0.00000 -0.01082 -0.01079 2.04688 D15 0.09478 -0.00171 0.00000 -0.02170 -0.02170 0.07308 D16 2.28807 -0.00014 0.00000 -0.00554 -0.00556 2.28252 D17 0.21404 0.00024 0.00000 -0.00149 -0.00151 0.21253 D18 -1.74885 -0.00025 0.00000 -0.01238 -0.01242 -1.76127 D19 -0.73049 0.00048 0.00000 0.01475 0.01478 -0.71572 D20 -2.85976 -0.00029 0.00000 0.00178 0.00179 -2.85797 D21 1.36531 0.00034 0.00000 0.01173 0.01173 1.37704 D22 1.42854 0.00117 0.00000 0.02911 0.02912 1.45766 D23 -0.70073 0.00040 0.00000 0.01613 0.01613 -0.68460 D24 -2.75884 0.00103 0.00000 0.02608 0.02608 -2.73277 D25 -3.03705 0.00015 0.00000 0.01513 0.01515 -3.02190 D26 1.11687 -0.00062 0.00000 0.00215 0.00216 1.11903 D27 -0.94125 0.00001 0.00000 0.01210 0.01211 -0.92914 D28 -2.85976 -0.00029 0.00000 0.00178 0.00179 -2.85797 D29 1.36531 0.00034 0.00000 0.01173 0.01173 1.37704 D30 -0.73049 0.00048 0.00000 0.01475 0.01478 -0.71572 D31 1.11687 -0.00062 0.00000 0.00215 0.00216 1.11903 D32 -0.94125 0.00001 0.00000 0.01210 0.01211 -0.92914 D33 -3.03705 0.00015 0.00000 0.01513 0.01515 -3.02190 D34 -0.70073 0.00040 0.00000 0.01613 0.01613 -0.68460 D35 -2.75884 0.00103 0.00000 0.02608 0.02608 -2.73277 D36 1.42854 0.00117 0.00000 0.02911 0.02912 1.45766 D37 0.95587 -0.00006 0.00000 -0.02086 -0.02085 0.93502 D38 3.08280 0.00027 0.00000 -0.00912 -0.00911 3.07368 D39 -1.09857 -0.00007 0.00000 -0.01567 -0.01566 -1.11423 D40 3.08280 0.00027 0.00000 -0.00912 -0.00911 3.07368 D41 -1.07347 0.00060 0.00000 0.00262 0.00262 -1.07084 D42 1.02835 0.00026 0.00000 -0.00393 -0.00392 1.02443 D43 -1.09857 -0.00007 0.00000 -0.01567 -0.01566 -1.11423 D44 1.02835 0.00026 0.00000 -0.00393 -0.00392 1.02443 D45 3.13017 -0.00008 0.00000 -0.01048 -0.01046 3.11971 Item Value Threshold Converged? Maximum Force 0.011509 0.000450 NO RMS Force 0.002821 0.000300 NO Maximum Displacement 0.132615 0.001800 NO RMS Displacement 0.029075 0.001200 NO Predicted change in Energy=-2.595197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.731822 2 17 0 -0.005338 2.016357 1.647846 3 17 0 0.005338 -2.016357 1.647846 4 15 0 -1.610112 -0.087210 -1.023235 5 1 0 -2.304590 1.093480 -1.361816 6 15 0 1.610112 0.087210 -1.023235 7 1 0 2.659423 1.024167 -1.098423 8 6 0 0.647828 0.415784 -2.600538 9 1 0 1.258642 0.188732 -3.478799 10 1 0 0.419958 1.486985 -2.611750 11 6 0 -0.647828 -0.415784 -2.600538 12 1 0 -1.258642 -0.188732 -3.478799 13 1 0 -0.419958 -1.486985 -2.611750 14 1 0 2.304590 -1.093480 -1.361816 15 1 0 -2.659423 -1.024167 -1.098423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.214684 0.000000 3 Cl 2.214684 4.032728 0.000000 4 P 2.383336 3.759650 3.669599 0.000000 5 H 3.300023 3.898247 4.905601 1.411016 0.000000 6 P 2.383336 3.669599 3.759650 3.224945 4.056120 7 H 3.386923 3.953149 4.881696 4.412453 4.971479 8 C 3.420113 4.586635 4.937294 2.799854 3.272686 9 H 4.398764 5.587517 5.719762 3.786250 4.242264 10 H 3.683335 4.313382 5.530775 3.020374 3.023300 11 C 3.420113 4.937294 4.586635 1.876656 2.560697 12 H 4.398764 5.719762 5.587517 2.482666 2.686948 13 H 3.683335 5.530775 4.313382 2.428831 3.431177 14 H 3.300023 4.905601 3.898247 4.056120 5.101699 15 H 3.386923 4.881696 3.953149 1.408756 2.163264 6 7 8 9 10 6 P 0.000000 7 H 1.408756 0.000000 8 C 1.876656 2.583213 0.000000 9 H 2.482666 2.885537 1.093613 0.000000 10 H 2.428831 2.742182 1.095227 1.772181 0.000000 11 C 2.799854 3.907392 1.539555 2.184356 2.181931 12 H 3.786250 4.742209 2.184356 2.545427 2.525371 13 H 3.020374 4.251897 2.181931 2.525371 3.090301 14 H 1.411016 2.163264 2.560697 2.686948 3.431177 15 H 4.412453 5.699631 3.907392 4.742209 4.251897 11 12 13 14 15 11 C 0.000000 12 H 1.093613 0.000000 13 H 1.095227 1.772181 0.000000 14 H 3.272686 4.242264 3.023300 0.000000 15 H 2.583213 2.885537 2.742182 4.971479 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.754030 2 17 0 0.000000 2.016364 1.670054 3 17 0 0.000000 -2.016364 1.670054 4 15 0 -1.610338 -0.082948 -1.001027 5 1 0 -2.301687 1.099577 -1.339608 6 15 0 1.610338 0.082948 -1.001027 7 1 0 2.662125 1.017124 -1.076215 8 6 0 0.648926 0.414068 -2.578330 9 1 0 1.259137 0.185399 -3.456591 10 1 0 0.423892 1.485868 -2.589542 11 6 0 -0.648926 -0.414068 -2.578330 12 1 0 -1.259137 -0.185399 -3.456591 13 1 0 -0.423892 -1.485868 -2.589542 14 1 0 2.301687 -1.099577 -1.339608 15 1 0 -2.662125 -1.017124 -1.076215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0164515 0.7346323 0.6379654 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 974.6675180225 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000916 Ang= 0.10 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0049 S= 1.0016 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 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 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -3192.36842083 A.U. after 21 cycles NFock= 21 Conv=0.24D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0054 S= 1.0018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0054, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 0.000622174 2 17 -0.000138166 -0.000403250 -0.002704606 3 17 0.000138166 0.000403250 -0.002704606 4 15 0.004278497 0.000713113 0.000493921 5 1 -0.000937982 0.000083185 0.000172665 6 15 -0.004278497 -0.000713113 0.000493921 7 1 0.000246167 0.000407705 0.000127319 8 6 0.002816411 -0.002030700 0.003038855 9 1 -0.000283253 0.000662001 -0.000610464 10 1 -0.000161175 0.000472085 -0.000828777 11 6 -0.002816411 0.002030700 0.003038855 12 1 0.000283253 -0.000662001 -0.000610464 13 1 0.000161175 -0.000472085 -0.000828777 14 1 0.000937982 -0.000083185 0.000172665 15 1 -0.000246167 -0.000407705 0.000127319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278497 RMS 0.001505916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003286639 RMS 0.000892046 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-03 DEPred=-2.60D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2101D-01 Trust test= 1.22D+00 RLast= 2.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00806 0.02205 0.02570 0.03902 Eigenvalues --- 0.04100 0.04607 0.04790 0.05137 0.05417 Eigenvalues --- 0.05798 0.06847 0.06980 0.06982 0.07756 Eigenvalues --- 0.07849 0.08217 0.08257 0.09339 0.09351 Eigenvalues --- 0.10333 0.11680 0.11831 0.11946 0.12177 Eigenvalues --- 0.12578 0.18124 0.18788 0.19887 0.20607 Eigenvalues --- 0.20710 0.20802 0.20868 0.22919 0.27796 Eigenvalues --- 0.34263 0.34272 0.34523 0.34527 RFO step: Lambda=-5.53569990D-04 EMin= 5.03809305D-03 Quartic linear search produced a step of 0.30930. Iteration 1 RMS(Cart)= 0.02101051 RMS(Int)= 0.00013854 Iteration 2 RMS(Cart)= 0.00014878 RMS(Int)= 0.00003949 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003949 ClnCor: largest displacement from symmetrization is 5.45D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18515 -0.00149 -0.02413 0.00200 -0.02212 4.16302 R2 4.18515 -0.00149 -0.02413 0.00200 -0.02212 4.16302 R3 4.50385 -0.00329 -0.02155 -0.02901 -0.05054 4.45331 R4 4.50385 -0.00329 -0.02155 -0.02901 -0.05054 4.45331 R5 2.66643 0.00049 -0.00747 0.00837 0.00090 2.66733 R6 3.54637 -0.00179 -0.01899 -0.00068 -0.01969 3.52667 R7 2.66216 0.00045 -0.00721 0.00789 0.00068 2.66284 R8 2.66216 0.00045 -0.00721 0.00789 0.00068 2.66284 R9 3.54637 -0.00179 -0.01899 -0.00068 -0.01969 3.52667 R10 2.66643 0.00049 -0.00747 0.00837 0.00090 2.66733 R11 2.06663 0.00019 0.00066 0.00029 0.00095 2.06757 R12 2.06968 0.00050 0.00025 0.00175 0.00200 2.07168 R13 2.90934 0.00079 -0.00340 0.00485 0.00142 2.91076 R14 2.06663 0.00019 0.00066 0.00029 0.00095 2.06757 R15 2.06968 0.00050 0.00025 0.00175 0.00200 2.07168 A1 2.28875 0.00319 0.00926 0.02385 0.03315 2.32190 A2 1.91375 -0.00148 -0.00388 -0.01242 -0.01633 1.89742 A3 1.84720 -0.00105 -0.00262 -0.00683 -0.00941 1.83778 A4 1.84720 -0.00105 -0.00262 -0.00683 -0.00941 1.83778 A5 1.91375 -0.00148 -0.00388 -0.01242 -0.01633 1.89742 A6 1.48617 0.00099 -0.00010 0.00812 0.00809 1.49426 A7 2.06984 0.00010 0.00299 0.00184 0.00476 2.07460 A8 1.85347 -0.00043 0.00231 0.00158 0.00384 1.85731 A9 2.17346 0.00000 0.00002 -0.00669 -0.00664 2.16682 A10 1.76930 0.00059 0.00011 0.00764 0.00766 1.77696 A11 1.74886 -0.00023 -0.00350 -0.00185 -0.00534 1.74352 A12 1.79325 0.00013 -0.00245 0.00036 -0.00206 1.79119 A13 2.17346 0.00000 0.00002 -0.00669 -0.00664 2.16682 A14 1.85347 -0.00043 0.00231 0.00158 0.00384 1.85731 A15 2.06984 0.00010 0.00299 0.00184 0.00476 2.07460 A16 1.79325 0.00013 -0.00245 0.00036 -0.00206 1.79119 A17 1.74886 -0.00023 -0.00350 -0.00185 -0.00534 1.74352 A18 1.76930 0.00059 0.00011 0.00764 0.00766 1.77696 A19 1.93075 0.00028 0.00151 0.00851 0.01001 1.94077 A20 1.86140 0.00040 -0.00137 0.00376 0.00245 1.86385 A21 1.91449 0.00002 0.00044 0.00226 0.00252 1.91700 A22 1.88709 -0.00039 -0.00259 -0.00807 -0.01069 1.87640 A23 1.93682 0.00016 0.00217 0.00021 0.00237 1.93919 A24 1.93177 -0.00047 -0.00031 -0.00667 -0.00696 1.92482 A25 1.91449 0.00002 0.00044 0.00226 0.00252 1.91700 A26 1.93075 0.00028 0.00151 0.00851 0.01001 1.94077 A27 1.86140 0.00040 -0.00137 0.00376 0.00245 1.86385 A28 1.93682 0.00016 0.00217 0.00021 0.00237 1.93919 A29 1.93177 -0.00047 -0.00031 -0.00667 -0.00696 1.92482 A30 1.88709 -0.00039 -0.00259 -0.00807 -0.01069 1.87640 D1 0.07308 -0.00124 -0.00671 -0.01965 -0.02636 0.04672 D2 2.04688 -0.00074 -0.00334 -0.00784 -0.01119 2.03569 D3 -2.16632 -0.00096 -0.00459 -0.01057 -0.01515 -2.18146 D4 2.61828 0.00084 0.00026 -0.00434 -0.00411 2.61417 D5 -1.69110 0.00133 0.00363 0.00746 0.01106 -1.68004 D6 0.37888 0.00111 0.00238 0.00473 0.00710 0.38599 D7 -1.76127 -0.00045 -0.00384 -0.01511 -0.01899 -1.78026 D8 0.21253 0.00005 -0.00047 -0.00331 -0.00382 0.20871 D9 2.28252 -0.00017 -0.00172 -0.00603 -0.00777 2.27474 D10 0.37888 0.00111 0.00238 0.00473 0.00710 0.38599 D11 -1.69110 0.00133 0.00363 0.00746 0.01106 -1.68004 D12 2.61828 0.00084 0.00026 -0.00434 -0.00411 2.61417 D13 -2.16632 -0.00096 -0.00459 -0.01057 -0.01515 -2.18146 D14 2.04688 -0.00074 -0.00334 -0.00784 -0.01119 2.03569 D15 0.07308 -0.00124 -0.00671 -0.01965 -0.02636 0.04672 D16 2.28252 -0.00017 -0.00172 -0.00603 -0.00777 2.27474 D17 0.21253 0.00005 -0.00047 -0.00331 -0.00382 0.20871 D18 -1.76127 -0.00045 -0.00384 -0.01511 -0.01899 -1.78026 D19 -0.71572 0.00031 0.00457 0.01335 0.01795 -0.69777 D20 -2.85797 -0.00009 0.00055 0.00587 0.00643 -2.85154 D21 1.37704 0.00000 0.00363 0.00881 0.01244 1.38948 D22 1.45766 0.00053 0.00901 0.01988 0.02892 1.48658 D23 -0.68460 0.00013 0.00499 0.01241 0.01740 -0.66719 D24 -2.73277 0.00021 0.00807 0.01535 0.02341 -2.70935 D25 -3.02190 0.00048 0.00469 0.02017 0.02487 -2.99703 D26 1.11903 0.00008 0.00067 0.01269 0.01335 1.13238 D27 -0.92914 0.00016 0.00374 0.01563 0.01936 -0.90978 D28 -2.85797 -0.00009 0.00055 0.00587 0.00643 -2.85154 D29 1.37704 0.00000 0.00363 0.00881 0.01244 1.38948 D30 -0.71572 0.00031 0.00457 0.01335 0.01795 -0.69777 D31 1.11903 0.00008 0.00067 0.01269 0.01335 1.13238 D32 -0.92914 0.00016 0.00374 0.01563 0.01936 -0.90978 D33 -3.02190 0.00048 0.00469 0.02017 0.02487 -2.99703 D34 -0.68460 0.00013 0.00499 0.01241 0.01740 -0.66719 D35 -2.73277 0.00021 0.00807 0.01535 0.02341 -2.70935 D36 1.45766 0.00053 0.00901 0.01988 0.02892 1.48658 D37 0.93502 -0.00012 -0.00645 -0.01885 -0.02530 0.90972 D38 3.07368 0.00035 -0.00282 -0.00643 -0.00926 3.06442 D39 -1.11423 -0.00034 -0.00484 -0.02084 -0.02566 -1.13989 D40 3.07368 0.00035 -0.00282 -0.00643 -0.00926 3.06442 D41 -1.07084 0.00083 0.00081 0.00599 0.00678 -1.06406 D42 1.02443 0.00013 -0.00121 -0.00842 -0.00962 1.01481 D43 -1.11423 -0.00034 -0.00484 -0.02084 -0.02566 -1.13989 D44 1.02443 0.00013 -0.00121 -0.00842 -0.00962 1.01481 D45 3.11971 -0.00057 -0.00324 -0.02283 -0.02602 3.09369 Item Value Threshold Converged? Maximum Force 0.003287 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.103928 0.001800 NO RMS Displacement 0.021008 0.001200 NO Predicted change in Energy=-5.254619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.715031 2 17 0 -0.013114 2.020488 1.592849 3 17 0 0.013114 -2.020488 1.592849 4 15 0 -1.599202 -0.083632 -1.013867 5 1 0 -2.313068 1.089789 -1.339119 6 15 0 1.599202 0.083632 -1.013867 7 1 0 2.642539 1.028360 -1.081298 8 6 0 0.654654 0.405664 -2.590878 9 1 0 1.262306 0.173062 -3.470502 10 1 0 0.436226 1.479684 -2.615505 11 6 0 -0.654654 -0.405664 -2.590878 12 1 0 -1.262306 -0.173062 -3.470502 13 1 0 -0.436226 -1.479684 -2.615505 14 1 0 2.313068 -1.089789 -1.339119 15 1 0 -2.642539 -1.028360 -1.081298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.202977 0.000000 3 Cl 2.202977 4.041060 0.000000 4 P 2.356593 3.706477 3.625733 0.000000 5 H 3.279856 3.840889 4.866351 1.411492 0.000000 6 P 2.356593 3.625733 3.706477 3.202774 4.052653 7 H 3.356685 3.897162 4.833261 4.385595 4.962689 8 C 3.394431 4.533998 4.878663 2.793965 3.292765 9 H 4.375163 5.538701 5.657709 3.780102 4.262216 10 H 3.670453 4.266687 5.490034 3.025255 3.056108 11 C 3.394431 4.878663 4.533998 1.866236 2.560003 12 H 4.375163 5.657709 5.538701 2.481240 2.691038 13 H 3.670453 5.490034 4.266687 2.422131 3.428394 14 H 3.279856 4.866351 3.840889 4.052653 5.113872 15 H 3.356685 4.833261 3.897162 1.409117 2.159068 6 7 8 9 10 6 P 0.000000 7 H 1.409117 0.000000 8 C 1.866236 2.572599 0.000000 9 H 2.481240 2.888749 1.094113 0.000000 10 H 2.422131 2.724941 1.096284 1.766548 0.000000 11 C 2.793965 3.899582 1.540305 2.187098 2.178340 12 H 3.780102 4.732814 2.187098 2.548229 2.519445 13 H 3.025255 4.257096 2.178340 2.519445 3.085294 14 H 1.411492 2.159068 2.560003 2.691038 3.428394 15 H 4.385595 5.671168 3.899582 4.732814 4.257096 11 12 13 14 15 11 C 0.000000 12 H 1.094113 0.000000 13 H 1.096284 1.766548 0.000000 14 H 3.292765 4.262216 3.056108 0.000000 15 H 2.572599 2.888749 2.724941 4.962689 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.753795 2 17 0 0.000000 2.020530 1.631614 3 17 0 0.000000 -2.020530 1.631614 4 15 0 -1.599711 -0.073251 -0.975102 5 1 0 -2.305946 1.104778 -1.300354 6 15 0 1.599711 0.073251 -0.975102 7 1 0 2.649158 1.011188 -1.042533 8 6 0 0.657273 0.401407 -2.552113 9 1 0 1.263403 0.164865 -3.431737 10 1 0 0.445820 1.476822 -2.576740 11 6 0 -0.657273 -0.401407 -2.552113 12 1 0 -1.263403 -0.164865 -3.431737 13 1 0 -0.445820 -1.476822 -2.576740 14 1 0 2.305946 -1.104778 -1.300354 15 1 0 -2.649158 -1.011188 -1.042533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0187581 0.7538497 0.6509169 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 981.9357093369 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001398 Ang= 0.16 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0054 S= 1.0018 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 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 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -3192.36905913 A.U. after 19 cycles NFock= 19 Conv=0.71D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0056, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 0.000386710 2 17 -0.000155092 0.001883669 -0.000952345 3 17 0.000155092 -0.001883669 -0.000952345 4 15 0.000112022 0.000937781 0.001141262 5 1 -0.000430376 0.000158556 0.000092654 6 15 -0.000112022 -0.000937781 0.001141262 7 1 0.000034591 0.000463300 0.000281980 8 6 0.000437865 0.000413411 -0.000563744 9 1 -0.000258080 -0.000085509 -0.000098532 10 1 0.000105434 0.000142968 -0.000094630 11 6 -0.000437865 -0.000413411 -0.000563744 12 1 0.000258080 0.000085509 -0.000098532 13 1 -0.000105434 -0.000142968 -0.000094630 14 1 0.000430376 -0.000158556 0.000092654 15 1 -0.000034591 -0.000463300 0.000281980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883669 RMS 0.000598789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296567 RMS 0.000553397 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.38D-04 DEPred=-5.25D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5299D-01 Trust test= 1.21D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00475 0.00808 0.02053 0.02540 0.03830 Eigenvalues --- 0.04119 0.04562 0.04770 0.05110 0.05247 Eigenvalues --- 0.05615 0.05898 0.06895 0.07029 0.07800 Eigenvalues --- 0.07873 0.08231 0.08298 0.09353 0.09398 Eigenvalues --- 0.09885 0.11722 0.11875 0.11946 0.12214 Eigenvalues --- 0.13842 0.18629 0.18841 0.19940 0.20710 Eigenvalues --- 0.20779 0.20868 0.21090 0.24940 0.28720 Eigenvalues --- 0.34257 0.34263 0.34527 0.34544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.67741831D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43152 -0.43152 Iteration 1 RMS(Cart)= 0.01919862 RMS(Int)= 0.00013410 Iteration 2 RMS(Cart)= 0.00015055 RMS(Int)= 0.00003615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003615 ClnCor: largest displacement from symmetrization is 1.77D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16302 0.00135 -0.00955 0.01225 0.00270 4.16573 R2 4.16302 0.00135 -0.00955 0.01225 0.00270 4.16573 R3 4.45331 -0.00088 -0.02181 -0.00768 -0.02947 4.42385 R4 4.45331 -0.00088 -0.02181 -0.00768 -0.02947 4.42385 R5 2.66733 0.00033 0.00039 -0.00054 -0.00015 2.66719 R6 3.52667 0.00112 -0.00850 0.00475 -0.00377 3.52291 R7 2.66284 0.00032 0.00029 -0.00047 -0.00017 2.66267 R8 2.66284 0.00032 0.00029 -0.00047 -0.00017 2.66267 R9 3.52667 0.00112 -0.00850 0.00475 -0.00377 3.52291 R10 2.66733 0.00033 0.00039 -0.00054 -0.00015 2.66719 R11 2.06757 -0.00005 0.00041 -0.00016 0.00025 2.06782 R12 2.07168 0.00012 0.00086 0.00012 0.00098 2.07266 R13 2.91076 0.00097 0.00061 0.00315 0.00373 2.91449 R14 2.06757 -0.00005 0.00041 -0.00016 0.00025 2.06782 R15 2.07168 0.00012 0.00086 0.00012 0.00098 2.07266 A1 2.32190 0.00230 0.01430 0.01808 0.03239 2.35429 A2 1.89742 -0.00114 -0.00705 -0.00947 -0.01652 1.88090 A3 1.83778 -0.00077 -0.00406 -0.00467 -0.00867 1.82911 A4 1.83778 -0.00077 -0.00406 -0.00467 -0.00867 1.82911 A5 1.89742 -0.00114 -0.00705 -0.00947 -0.01652 1.88090 A6 1.49426 0.00104 0.00349 0.00482 0.00837 1.50263 A7 2.07460 0.00005 0.00205 0.00309 0.00509 2.07969 A8 1.85731 -0.00054 0.00166 0.00013 0.00171 1.85902 A9 2.16682 -0.00010 -0.00287 -0.00609 -0.00894 2.15788 A10 1.77696 0.00044 0.00331 0.00324 0.00650 1.78346 A11 1.74352 0.00000 -0.00230 0.00088 -0.00142 1.74210 A12 1.79119 0.00031 -0.00089 0.00009 -0.00077 1.79043 A13 2.16682 -0.00010 -0.00287 -0.00609 -0.00894 2.15788 A14 1.85731 -0.00054 0.00166 0.00013 0.00171 1.85902 A15 2.07460 0.00005 0.00205 0.00309 0.00509 2.07969 A16 1.79119 0.00031 -0.00089 0.00009 -0.00077 1.79043 A17 1.74352 0.00000 -0.00230 0.00088 -0.00142 1.74210 A18 1.77696 0.00044 0.00331 0.00324 0.00650 1.78346 A19 1.94077 0.00007 0.00432 0.00054 0.00489 1.94566 A20 1.86385 0.00005 0.00106 -0.00207 -0.00095 1.86290 A21 1.91700 0.00003 0.00109 0.00291 0.00383 1.92083 A22 1.87640 -0.00002 -0.00461 0.00022 -0.00442 1.87198 A23 1.93919 -0.00004 0.00102 -0.00311 -0.00209 1.93710 A24 1.92482 -0.00009 -0.00300 0.00152 -0.00146 1.92336 A25 1.91700 0.00003 0.00109 0.00291 0.00383 1.92083 A26 1.94077 0.00007 0.00432 0.00054 0.00489 1.94566 A27 1.86385 0.00005 0.00106 -0.00207 -0.00095 1.86290 A28 1.93919 -0.00004 0.00102 -0.00311 -0.00209 1.93710 A29 1.92482 -0.00009 -0.00300 0.00152 -0.00146 1.92336 A30 1.87640 -0.00002 -0.00461 0.00022 -0.00442 1.87198 D1 0.04672 -0.00072 -0.01137 -0.01223 -0.02362 0.02310 D2 2.03569 -0.00052 -0.00483 -0.00625 -0.01111 2.02459 D3 -2.18146 -0.00065 -0.00654 -0.01027 -0.01682 -2.19828 D4 2.61417 0.00068 -0.00177 -0.00021 -0.00199 2.61218 D5 -1.68004 0.00088 0.00477 0.00577 0.01052 -1.66952 D6 0.38599 0.00075 0.00306 0.00174 0.00481 0.39080 D7 -1.78026 -0.00023 -0.00819 -0.00881 -0.01702 -1.79727 D8 0.20871 -0.00003 -0.00165 -0.00282 -0.00450 0.20421 D9 2.27474 -0.00017 -0.00335 -0.00685 -0.01021 2.26453 D10 0.38599 0.00075 0.00306 0.00174 0.00481 0.39080 D11 -1.68004 0.00088 0.00477 0.00577 0.01052 -1.66952 D12 2.61417 0.00068 -0.00177 -0.00021 -0.00199 2.61218 D13 -2.18146 -0.00065 -0.00654 -0.01027 -0.01682 -2.19828 D14 2.03569 -0.00052 -0.00483 -0.00625 -0.01111 2.02459 D15 0.04672 -0.00072 -0.01137 -0.01223 -0.02362 0.02310 D16 2.27474 -0.00017 -0.00335 -0.00685 -0.01021 2.26453 D17 0.20871 -0.00003 -0.00165 -0.00282 -0.00450 0.20421 D18 -1.78026 -0.00023 -0.00819 -0.00881 -0.01702 -1.79727 D19 -0.69777 0.00012 0.00774 0.00944 0.01721 -0.68056 D20 -2.85154 0.00009 0.00277 0.01099 0.01377 -2.83777 D21 1.38948 0.00005 0.00537 0.01165 0.01702 1.40650 D22 1.48658 0.00015 0.01248 0.01467 0.02718 1.51376 D23 -0.66719 0.00012 0.00751 0.01622 0.02374 -0.64345 D24 -2.70935 0.00008 0.01010 0.01688 0.02699 -2.68237 D25 -2.99703 0.00035 0.01073 0.01653 0.02728 -2.96975 D26 1.13238 0.00033 0.00576 0.01809 0.02384 1.15623 D27 -0.90978 0.00029 0.00835 0.01875 0.02709 -0.88269 D28 -2.85154 0.00009 0.00277 0.01099 0.01377 -2.83777 D29 1.38948 0.00005 0.00537 0.01165 0.01702 1.40650 D30 -0.69777 0.00012 0.00774 0.00944 0.01721 -0.68056 D31 1.13238 0.00033 0.00576 0.01809 0.02384 1.15623 D32 -0.90978 0.00029 0.00835 0.01875 0.02709 -0.88269 D33 -2.99703 0.00035 0.01073 0.01653 0.02728 -2.96975 D34 -0.66719 0.00012 0.00751 0.01622 0.02374 -0.64345 D35 -2.70935 0.00008 0.01010 0.01688 0.02699 -2.68237 D36 1.48658 0.00015 0.01248 0.01467 0.02718 1.51376 D37 0.90972 0.00004 -0.01092 -0.01225 -0.02316 0.88656 D38 3.06442 0.00012 -0.00400 -0.01166 -0.01567 3.04875 D39 -1.13989 0.00001 -0.01107 -0.01238 -0.02344 -1.16332 D40 3.06442 0.00012 -0.00400 -0.01166 -0.01567 3.04875 D41 -1.06406 0.00021 0.00293 -0.01108 -0.00818 -1.07225 D42 1.01481 0.00009 -0.00415 -0.01180 -0.01595 0.99887 D43 -1.13989 0.00001 -0.01107 -0.01238 -0.02344 -1.16332 D44 1.01481 0.00009 -0.00415 -0.01180 -0.01595 0.99887 D45 3.09369 -0.00002 -0.01123 -0.01252 -0.02371 3.06998 Item Value Threshold Converged? Maximum Force 0.002297 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.079012 0.001800 NO RMS Displacement 0.019214 0.001200 NO Predicted change in Energy=-1.832884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.705510 2 17 0 -0.022425 2.035680 1.551038 3 17 0 0.022425 -2.035680 1.551038 4 15 0 -1.595935 -0.080576 -1.005271 5 1 0 -2.327297 1.085120 -1.318882 6 15 0 1.595935 0.080576 -1.005271 7 1 0 2.630016 1.035887 -1.063647 8 6 0 0.661504 0.396320 -2.587213 9 1 0 1.265910 0.150074 -3.465522 10 1 0 0.457709 1.473394 -2.624062 11 6 0 -0.661504 -0.396320 -2.587213 12 1 0 -1.265910 -0.150074 -3.465522 13 1 0 -0.457709 -1.473394 -2.624062 14 1 0 2.327297 -1.085120 -1.318882 15 1 0 -2.630016 -1.035887 -1.063647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.204407 0.000000 3 Cl 2.204407 4.071606 0.000000 4 P 2.340998 3.672763 3.602254 0.000000 5 H 3.269856 3.801636 4.847373 1.411414 0.000000 6 P 2.340998 3.602254 3.672763 3.195935 4.061921 7 H 3.334661 3.856372 4.803190 4.371333 4.964123 8 C 3.381817 4.503375 4.842331 2.797499 3.319042 9 H 4.361486 5.511914 5.611564 3.781031 4.288766 10 H 3.669665 4.240065 5.471246 3.041835 3.100082 11 C 3.381817 4.842331 4.503375 1.864242 2.564800 12 H 4.361486 5.611564 5.511914 2.483261 2.694496 13 H 3.669665 5.471246 4.240065 2.419914 3.427076 14 H 3.269856 4.847373 3.801636 4.061921 5.135678 15 H 3.334661 4.803190 3.856372 1.409025 2.157651 6 7 8 9 10 6 P 0.000000 7 H 1.409025 0.000000 8 C 1.864242 2.570086 0.000000 9 H 2.483261 2.900768 1.094244 0.000000 10 H 2.419914 2.710207 1.096804 1.764206 0.000000 11 C 2.797499 3.899561 1.542280 2.187441 2.179410 12 H 3.781031 4.727975 2.187441 2.549550 2.512880 13 H 3.041835 4.273808 2.179410 2.512880 3.085702 14 H 1.411414 2.157651 2.564800 2.694496 3.427076 15 H 4.371333 5.653334 3.899561 4.727975 4.273808 11 12 13 14 15 11 C 0.000000 12 H 1.094244 0.000000 13 H 1.096804 1.764206 0.000000 14 H 3.319042 4.288766 3.100082 0.000000 15 H 2.570086 2.900768 2.710207 4.964123 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.756040 2 17 0 0.000000 2.035803 1.601568 3 17 0 0.000000 -2.035803 1.601568 4 15 0 -1.596725 -0.062991 -0.954741 5 1 0 -2.315202 1.110691 -1.268352 6 15 0 1.596725 0.062991 -0.954741 7 1 0 2.641267 1.006854 -1.013117 8 6 0 0.665829 0.389010 -2.536684 9 1 0 1.267487 0.136120 -3.414992 10 1 0 0.473911 1.468263 -2.573532 11 6 0 -0.665829 -0.389010 -2.536684 12 1 0 -1.267487 -0.136120 -3.414992 13 1 0 -0.473911 -1.468263 -2.573532 14 1 0 2.315202 -1.110691 -1.268352 15 1 0 -2.641267 -1.006854 -1.013117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0112015 0.7667246 0.6576178 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 984.7830437803 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001539 Ang= 0.18 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0056 S= 1.0019 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 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 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -3192.36931025 A.U. after 19 cycles NFock= 19 Conv=0.35D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0058 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0058, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 0.001414177 2 17 -0.000124408 0.001621273 -0.000439833 3 17 0.000124408 -0.001621273 -0.000439833 4 15 -0.001381774 0.000841257 0.000652970 5 1 -0.000182222 0.000262456 -0.000015121 6 15 0.001381774 -0.000841257 0.000652970 7 1 0.000027100 0.000490968 0.000186152 8 6 -0.000773102 0.000901499 -0.001506640 9 1 -0.000071336 -0.000312774 0.000170563 10 1 0.000015267 -0.000159329 0.000244821 11 6 0.000773102 -0.000901499 -0.001506640 12 1 0.000071336 0.000312774 0.000170563 13 1 -0.000015267 0.000159329 0.000244821 14 1 0.000182222 -0.000262456 -0.000015121 15 1 -0.000027100 -0.000490968 0.000186152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621273 RMS 0.000704192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545172 RMS 0.000440843 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.51D-04 DEPred=-1.83D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.4853D-01 4.2480D-01 Trust test= 1.37D+00 RLast= 1.42D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00433 0.00809 0.01785 0.02521 0.04037 Eigenvalues --- 0.04152 0.04317 0.04734 0.04750 0.05089 Eigenvalues --- 0.05675 0.05859 0.06946 0.07066 0.07844 Eigenvalues --- 0.07914 0.08227 0.08299 0.09349 0.09489 Eigenvalues --- 0.10177 0.11754 0.11910 0.11946 0.12240 Eigenvalues --- 0.13466 0.18748 0.18885 0.19987 0.20710 Eigenvalues --- 0.20786 0.20868 0.21288 0.23556 0.27493 Eigenvalues --- 0.34263 0.34349 0.34527 0.34549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.04421280D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20514 -1.68227 0.47714 Iteration 1 RMS(Cart)= 0.01538673 RMS(Int)= 0.00011779 Iteration 2 RMS(Cart)= 0.00012467 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002162 ClnCor: largest displacement from symmetrization is 2.68D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16573 0.00133 0.01381 -0.00225 0.01156 4.17729 R2 4.16573 0.00133 0.01381 -0.00225 0.01156 4.17729 R3 4.42385 0.00053 -0.01140 0.00702 -0.00439 4.41946 R4 4.42385 0.00053 -0.01140 0.00702 -0.00439 4.41946 R5 2.66719 0.00032 -0.00061 0.00160 0.00099 2.66818 R6 3.52291 0.00155 0.00485 0.00118 0.00604 3.52894 R7 2.66267 0.00034 -0.00053 0.00182 0.00129 2.66396 R8 2.66267 0.00034 -0.00053 0.00182 0.00129 2.66396 R9 3.52291 0.00155 0.00485 0.00118 0.00604 3.52894 R10 2.66719 0.00032 -0.00061 0.00160 0.00099 2.66818 R11 2.06782 -0.00011 -0.00015 -0.00008 -0.00024 2.06759 R12 2.07266 -0.00017 0.00023 -0.00074 -0.00051 2.07215 R13 2.91449 0.00024 0.00382 -0.00257 0.00124 2.91573 R14 2.06782 -0.00011 -0.00015 -0.00008 -0.00024 2.06759 R15 2.07266 -0.00017 0.00023 -0.00074 -0.00051 2.07215 A1 2.35429 0.00145 0.02322 0.01152 0.03476 2.38905 A2 1.88090 -0.00075 -0.01212 -0.00522 -0.01731 1.86358 A3 1.82911 -0.00044 -0.00595 -0.00286 -0.00882 1.82029 A4 1.82911 -0.00044 -0.00595 -0.00286 -0.00882 1.82029 A5 1.88090 -0.00075 -0.01212 -0.00522 -0.01731 1.86358 A6 1.50263 0.00062 0.00623 -0.00015 0.00608 1.50871 A7 2.07969 0.00007 0.00386 0.00276 0.00666 2.08635 A8 1.85902 -0.00047 0.00023 -0.00240 -0.00221 1.85681 A9 2.15788 -0.00010 -0.00760 -0.00267 -0.01029 2.14759 A10 1.78346 0.00026 0.00418 0.00210 0.00630 1.78976 A11 1.74210 0.00008 0.00084 0.00192 0.00277 1.74487 A12 1.79043 0.00028 0.00006 -0.00144 -0.00147 1.78896 A13 2.15788 -0.00010 -0.00760 -0.00267 -0.01029 2.14759 A14 1.85902 -0.00047 0.00023 -0.00240 -0.00221 1.85681 A15 2.07969 0.00007 0.00386 0.00276 0.00666 2.08635 A16 1.79043 0.00028 0.00006 -0.00144 -0.00147 1.78896 A17 1.74210 0.00008 0.00084 0.00192 0.00277 1.74487 A18 1.78346 0.00026 0.00418 0.00210 0.00630 1.78976 A19 1.94566 -0.00017 0.00112 -0.00141 -0.00027 1.94539 A20 1.86290 -0.00003 -0.00232 0.00000 -0.00234 1.86055 A21 1.92083 0.00014 0.00341 0.00023 0.00369 1.92452 A22 1.87198 0.00017 -0.00023 0.00236 0.00215 1.87413 A23 1.93710 -0.00004 -0.00365 0.00071 -0.00290 1.93419 A24 1.92336 -0.00007 0.00157 -0.00192 -0.00035 1.92301 A25 1.92083 0.00014 0.00341 0.00023 0.00369 1.92452 A26 1.94566 -0.00017 0.00112 -0.00141 -0.00027 1.94539 A27 1.86290 -0.00003 -0.00232 0.00000 -0.00234 1.86055 A28 1.93710 -0.00004 -0.00365 0.00071 -0.00290 1.93419 A29 1.92336 -0.00007 0.00157 -0.00192 -0.00035 1.92301 A30 1.87198 0.00017 -0.00023 0.00236 0.00215 1.87413 D1 0.02310 -0.00038 -0.01589 -0.00489 -0.02078 0.00232 D2 2.02459 -0.00036 -0.00805 -0.00238 -0.01042 2.01416 D3 -2.19828 -0.00048 -0.01304 -0.00840 -0.02142 -2.21970 D4 2.61218 0.00052 -0.00044 0.00369 0.00325 2.61543 D5 -1.66952 0.00054 0.00740 0.00620 0.01360 -1.65592 D6 0.39080 0.00042 0.00241 0.00018 0.00261 0.39341 D7 -1.79727 -0.00010 -0.01145 -0.00177 -0.01321 -1.81048 D8 0.20421 -0.00008 -0.00361 0.00073 -0.00285 0.20136 D9 2.26453 -0.00020 -0.00860 -0.00529 -0.01384 2.25068 D10 0.39080 0.00042 0.00241 0.00018 0.00261 0.39341 D11 -1.66952 0.00054 0.00740 0.00620 0.01360 -1.65592 D12 2.61218 0.00052 -0.00044 0.00369 0.00325 2.61543 D13 -2.19828 -0.00048 -0.01304 -0.00840 -0.02142 -2.21970 D14 2.02459 -0.00036 -0.00805 -0.00238 -0.01042 2.01416 D15 0.02310 -0.00038 -0.01589 -0.00489 -0.02078 0.00232 D16 2.26453 -0.00020 -0.00860 -0.00529 -0.01384 2.25068 D17 0.20421 -0.00008 -0.00361 0.00073 -0.00285 0.20136 D18 -1.79727 -0.00010 -0.01145 -0.00177 -0.01321 -1.81048 D19 -0.68056 0.00000 0.01217 -0.00379 0.00837 -0.67219 D20 -2.83777 0.00007 0.01353 -0.00389 0.00964 -2.82813 D21 1.40650 -0.00003 0.01457 -0.00597 0.00860 1.41510 D22 1.51376 -0.00001 0.01895 -0.00068 0.01826 1.53202 D23 -0.64345 0.00006 0.02031 -0.00077 0.01953 -0.62392 D24 -2.68237 -0.00004 0.02135 -0.00286 0.01849 -2.66388 D25 -2.96975 0.00022 0.02101 0.00154 0.02256 -2.94719 D26 1.15623 0.00029 0.02236 0.00145 0.02383 1.18006 D27 -0.88269 0.00020 0.02341 -0.00063 0.02279 -0.85990 D28 -2.83777 0.00007 0.01353 -0.00389 0.00964 -2.82813 D29 1.40650 -0.00003 0.01457 -0.00597 0.00860 1.41510 D30 -0.68056 0.00000 0.01217 -0.00379 0.00837 -0.67219 D31 1.15623 0.00029 0.02236 0.00145 0.02383 1.18006 D32 -0.88269 0.00020 0.02341 -0.00063 0.02279 -0.85990 D33 -2.96975 0.00022 0.02101 0.00154 0.02256 -2.94719 D34 -0.64345 0.00006 0.02031 -0.00077 0.01953 -0.62392 D35 -2.68237 -0.00004 0.02135 -0.00286 0.01849 -2.66388 D36 1.51376 -0.00001 0.01895 -0.00068 0.01826 1.53202 D37 0.88656 0.00017 -0.01584 0.00639 -0.00946 0.87710 D38 3.04875 0.00003 -0.01447 0.00525 -0.00922 3.03953 D39 -1.16332 0.00017 -0.01600 0.00741 -0.00860 -1.17193 D40 3.04875 0.00003 -0.01447 0.00525 -0.00922 3.03953 D41 -1.07225 -0.00011 -0.01310 0.00411 -0.00898 -1.08123 D42 0.99887 0.00003 -0.01463 0.00627 -0.00837 0.99050 D43 -1.16332 0.00017 -0.01600 0.00741 -0.00860 -1.17193 D44 0.99887 0.00003 -0.01463 0.00627 -0.00837 0.99050 D45 3.06998 0.00017 -0.01616 0.00842 -0.00775 3.06223 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.063919 0.001800 NO RMS Displacement 0.015398 0.001200 NO Predicted change in Energy=-8.426830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.704943 2 17 0 -0.029316 2.055671 1.517213 3 17 0 0.029316 -2.055671 1.517213 4 15 0 -1.599803 -0.075255 -0.999281 5 1 0 -2.344324 1.084344 -1.306837 6 15 0 1.599803 0.075255 -0.999281 7 1 0 2.623276 1.043307 -1.050739 8 6 0 0.665615 0.390026 -2.585325 9 1 0 1.267252 0.132532 -3.462153 10 1 0 0.472063 1.468571 -2.626155 11 6 0 -0.665615 -0.390026 -2.585325 12 1 0 -1.267252 -0.132532 -3.462153 13 1 0 -0.472063 -1.468571 -2.626155 14 1 0 2.344324 -1.084344 -1.306837 15 1 0 -2.623276 -1.043307 -1.050739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.210526 0.000000 3 Cl 2.210526 4.111761 0.000000 4 P 2.338678 3.652399 3.592885 0.000000 5 H 3.273975 3.778624 4.844494 1.411939 0.000000 6 P 2.338678 3.592885 3.652399 3.203144 4.082768 7 H 3.324528 3.828250 4.788181 4.369007 4.974366 8 C 3.379501 4.481977 4.818416 2.804307 3.343104 9 H 4.357543 5.493054 5.578065 3.785356 4.312171 10 H 3.670934 4.214685 5.457454 3.053317 3.133731 11 C 3.379501 4.818416 4.481977 1.867437 2.574172 12 H 4.357543 5.578065 5.493054 2.485882 2.699307 13 H 3.670934 5.457454 4.214685 2.420712 3.429772 14 H 3.273975 4.844494 3.778624 4.082768 5.165911 15 H 3.324528 4.788181 3.828250 1.409706 2.161087 6 7 8 9 10 6 P 0.000000 7 H 1.409706 0.000000 8 C 1.867437 2.571802 0.000000 9 H 2.485882 2.912598 1.094120 0.000000 10 H 2.420712 2.700093 1.096534 1.765281 0.000000 11 C 2.804307 3.902077 1.542938 2.185834 2.179532 12 H 3.785356 4.725857 2.185834 2.548327 2.507516 13 H 3.053317 4.286326 2.179532 2.507516 3.085153 14 H 1.411939 2.161087 2.574172 2.699307 3.429772 15 H 4.369007 5.646261 3.902077 4.725857 4.286326 11 12 13 14 15 11 C 0.000000 12 H 1.094120 0.000000 13 H 1.096534 1.765281 0.000000 14 H 3.343104 4.312171 3.133731 0.000000 15 H 2.571802 2.912598 2.700093 4.974366 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.763608 2 17 0 0.000000 2.055880 1.575878 3 17 0 0.000000 -2.055880 1.575878 4 15 0 -1.600713 -0.052435 -0.940616 5 1 0 -2.328624 1.117662 -1.248172 6 15 0 1.600713 0.052435 -0.940616 7 1 0 2.637886 1.005795 -0.992074 8 6 0 0.671109 0.380495 -2.526660 9 1 0 1.269013 0.114449 -3.403488 10 1 0 0.492956 1.461690 -2.567490 11 6 0 -0.671109 -0.380495 -2.526660 12 1 0 -1.269013 -0.114449 -3.403488 13 1 0 -0.492956 -1.461690 -2.567490 14 1 0 2.328624 -1.117662 -1.248172 15 1 0 -2.637886 -1.005795 -0.992074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9980538 0.7747716 0.6603521 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 984.6493909196 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001375 Ang= 0.16 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0058 S= 1.0019 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 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 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -3192.36947366 A.U. after 18 cycles NFock= 18 Conv=0.93D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0058 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0058, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 0.001790888 2 17 -0.000037881 0.000408821 -0.000379819 3 17 0.000037881 -0.000408821 -0.000379819 4 15 -0.001062741 0.000238969 -0.000097280 5 1 0.000065321 -0.000020372 -0.000144986 6 15 0.001062741 -0.000238969 -0.000097280 7 1 -0.000083573 0.000077364 0.000003020 8 6 -0.000654767 0.000310601 -0.000600391 9 1 0.000069649 -0.000100335 0.000135164 10 1 0.000086594 -0.000067831 0.000188848 11 6 0.000654767 -0.000310601 -0.000600391 12 1 -0.000069649 0.000100335 0.000135164 13 1 -0.000086594 0.000067831 0.000188848 14 1 -0.000065321 0.000020372 -0.000144986 15 1 0.000083573 -0.000077364 0.000003020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790888 RMS 0.000427798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744583 RMS 0.000196577 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.63D-04 DEPred=-8.43D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3512D-01 Trust test= 1.94D+00 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00455 0.00809 0.01500 0.02513 0.03676 Eigenvalues --- 0.04192 0.04213 0.04645 0.04734 0.05076 Eigenvalues --- 0.05659 0.05896 0.06975 0.07077 0.07873 Eigenvalues --- 0.07949 0.08196 0.08219 0.09179 0.09341 Eigenvalues --- 0.09633 0.11765 0.11921 0.11946 0.12276 Eigenvalues --- 0.12641 0.18521 0.18903 0.19338 0.20005 Eigenvalues --- 0.20710 0.20791 0.20868 0.22351 0.27875 Eigenvalues --- 0.34263 0.34325 0.34523 0.34527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.44221200D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91588 -1.50622 0.77606 -0.18572 Iteration 1 RMS(Cart)= 0.00795894 RMS(Int)= 0.00005466 Iteration 2 RMS(Cart)= 0.00005367 RMS(Int)= 0.00001525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001525 ClnCor: largest displacement from symmetrization is 2.04D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17729 0.00024 0.00489 -0.00072 0.00417 4.18146 R2 4.17729 0.00024 0.00489 -0.00072 0.00417 4.18146 R3 4.41946 0.00074 0.00399 0.00478 0.00878 4.42824 R4 4.41946 0.00074 0.00399 0.00478 0.00878 4.42824 R5 2.66818 -0.00002 0.00116 -0.00126 -0.00010 2.66808 R6 3.52894 0.00044 0.00410 -0.00125 0.00285 3.53180 R7 2.66396 -0.00001 0.00141 -0.00136 0.00005 2.66401 R8 2.66396 -0.00001 0.00141 -0.00136 0.00005 2.66401 R9 3.52894 0.00044 0.00410 -0.00125 0.00285 3.53180 R10 2.66818 -0.00002 0.00116 -0.00126 -0.00010 2.66808 R11 2.06759 -0.00005 -0.00019 0.00000 -0.00019 2.06740 R12 2.07215 -0.00009 -0.00068 0.00030 -0.00037 2.07177 R13 2.91573 -0.00009 -0.00080 0.00066 -0.00015 2.91558 R14 2.06759 -0.00005 -0.00019 0.00000 -0.00019 2.06740 R15 2.07215 -0.00009 -0.00068 0.00030 -0.00037 2.07177 A1 2.38905 0.00068 0.01887 0.00644 0.02534 2.41439 A2 1.86358 -0.00027 -0.00914 -0.00211 -0.01126 1.85232 A3 1.82029 -0.00021 -0.00471 -0.00213 -0.00688 1.81342 A4 1.82029 -0.00021 -0.00471 -0.00213 -0.00688 1.81342 A5 1.86358 -0.00027 -0.00914 -0.00211 -0.01126 1.85232 A6 1.50871 0.00003 0.00213 -0.00112 0.00103 1.50974 A7 2.08635 0.00012 0.00398 0.00226 0.00623 2.09258 A8 1.85681 -0.00014 -0.00232 -0.00040 -0.00271 1.85409 A9 2.14759 -0.00001 -0.00538 0.00028 -0.00513 2.14246 A10 1.78976 -0.00006 0.00336 -0.00227 0.00108 1.79084 A11 1.74487 0.00001 0.00238 -0.00030 0.00210 1.74697 A12 1.78896 0.00006 -0.00127 -0.00043 -0.00175 1.78721 A13 2.14759 -0.00001 -0.00538 0.00028 -0.00513 2.14246 A14 1.85681 -0.00014 -0.00232 -0.00040 -0.00271 1.85409 A15 2.08635 0.00012 0.00398 0.00226 0.00623 2.09258 A16 1.78896 0.00006 -0.00127 -0.00043 -0.00175 1.78721 A17 1.74487 0.00001 0.00238 -0.00030 0.00210 1.74697 A18 1.78976 -0.00006 0.00336 -0.00227 0.00108 1.79084 A19 1.94539 -0.00018 -0.00127 -0.00048 -0.00178 1.94361 A20 1.86055 -0.00007 -0.00113 -0.00136 -0.00249 1.85806 A21 1.92452 0.00010 0.00159 -0.00009 0.00152 1.92604 A22 1.87413 0.00008 0.00259 -0.00093 0.00165 1.87578 A23 1.93419 0.00003 -0.00099 0.00046 -0.00055 1.93365 A24 1.92301 0.00003 -0.00075 0.00238 0.00162 1.92462 A25 1.92452 0.00010 0.00159 -0.00009 0.00152 1.92604 A26 1.94539 -0.00018 -0.00127 -0.00048 -0.00178 1.94361 A27 1.86055 -0.00007 -0.00113 -0.00136 -0.00249 1.85806 A28 1.93419 0.00003 -0.00099 0.00046 -0.00055 1.93365 A29 1.92301 0.00003 -0.00075 0.00238 0.00162 1.92462 A30 1.87413 0.00008 0.00259 -0.00093 0.00165 1.87578 D1 0.00232 -0.00014 -0.00998 -0.00011 -0.01008 -0.00776 D2 2.01416 -0.00025 -0.00507 -0.00202 -0.00707 2.00709 D3 -2.21970 -0.00030 -0.01250 -0.00276 -0.01523 -2.23493 D4 2.61543 0.00036 0.00339 0.00494 0.00831 2.62374 D5 -1.65592 0.00024 0.00830 0.00304 0.01132 -1.64460 D6 0.39341 0.00019 0.00087 0.00229 0.00315 0.39656 D7 -1.81048 0.00008 -0.00558 0.00247 -0.00311 -1.81359 D8 0.20136 -0.00003 -0.00066 0.00056 -0.00010 0.20126 D9 2.25068 -0.00008 -0.00809 -0.00019 -0.00827 2.24242 D10 0.39341 0.00019 0.00087 0.00229 0.00315 0.39656 D11 -1.65592 0.00024 0.00830 0.00304 0.01132 -1.64460 D12 2.61543 0.00036 0.00339 0.00494 0.00831 2.62374 D13 -2.21970 -0.00030 -0.01250 -0.00276 -0.01523 -2.23493 D14 2.01416 -0.00025 -0.00507 -0.00202 -0.00707 2.00709 D15 0.00232 -0.00014 -0.00998 -0.00011 -0.01008 -0.00776 D16 2.25068 -0.00008 -0.00809 -0.00019 -0.00827 2.24242 D17 0.20136 -0.00003 -0.00066 0.00056 -0.00010 0.20126 D18 -1.81048 0.00008 -0.00558 0.00247 -0.00311 -1.81359 D19 -0.67219 -0.00004 0.00084 -0.00179 -0.00095 -0.67314 D20 -2.82813 -0.00002 0.00190 -0.00198 -0.00008 -2.82821 D21 1.41510 0.00002 0.00014 0.00020 0.00035 1.41544 D22 1.53202 0.00000 0.00605 -0.00059 0.00547 1.53749 D23 -0.62392 0.00002 0.00711 -0.00077 0.00633 -0.61759 D24 -2.66388 0.00006 0.00535 0.00141 0.00676 -2.65711 D25 -2.94719 0.00002 0.00917 -0.00166 0.00751 -2.93968 D26 1.18006 0.00003 0.01023 -0.00185 0.00838 1.18843 D27 -0.85990 0.00007 0.00847 0.00034 0.00881 -0.85110 D28 -2.82813 -0.00002 0.00190 -0.00198 -0.00008 -2.82821 D29 1.41510 0.00002 0.00014 0.00020 0.00035 1.41544 D30 -0.67219 -0.00004 0.00084 -0.00179 -0.00095 -0.67314 D31 1.18006 0.00003 0.01023 -0.00185 0.00838 1.18843 D32 -0.85990 0.00007 0.00847 0.00034 0.00881 -0.85110 D33 -2.94719 0.00002 0.00917 -0.00166 0.00751 -2.93968 D34 -0.62392 0.00002 0.00711 -0.00077 0.00633 -0.61759 D35 -2.66388 0.00006 0.00535 0.00141 0.00676 -2.65711 D36 1.53202 0.00000 0.00605 -0.00059 0.00547 1.53749 D37 0.87710 0.00015 0.00031 0.00291 0.00323 0.88033 D38 3.03953 0.00001 -0.00091 0.00255 0.00165 3.04118 D39 -1.17193 0.00015 0.00119 0.00319 0.00439 -1.16754 D40 3.03953 0.00001 -0.00091 0.00255 0.00165 3.04118 D41 -1.08123 -0.00013 -0.00213 0.00220 0.00007 -1.08116 D42 0.99050 0.00001 -0.00004 0.00284 0.00280 0.99331 D43 -1.17193 0.00015 0.00119 0.00319 0.00439 -1.16754 D44 0.99050 0.00001 -0.00004 0.00284 0.00280 0.99331 D45 3.06223 0.00015 0.00206 0.00348 0.00554 3.06777 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.038433 0.001800 NO RMS Displacement 0.007965 0.001200 NO Predicted change in Energy=-3.312712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.709938 2 17 0 -0.031138 2.067834 1.496875 3 17 0 0.031138 -2.067834 1.496875 4 15 0 -1.604046 -0.071261 -0.996848 5 1 0 -2.352613 1.084766 -1.307779 6 15 0 1.604046 0.071261 -0.996848 7 1 0 2.621757 1.045484 -1.046885 8 6 0 0.666361 0.388672 -2.582079 9 1 0 1.266984 0.129646 -3.459026 10 1 0 0.476694 1.467810 -2.620030 11 6 0 -0.666361 -0.388672 -2.582079 12 1 0 -1.266984 -0.129646 -3.459026 13 1 0 -0.476694 -1.467810 -2.620030 14 1 0 2.352613 -1.084766 -1.307779 15 1 0 -2.621757 -1.045484 -1.046885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.212731 0.000000 3 Cl 2.212731 4.136137 0.000000 4 P 2.343322 3.642585 3.588703 0.000000 5 H 3.283700 3.771174 4.846364 1.411888 0.000000 6 P 2.343322 3.588703 3.642585 3.211257 4.096220 7 H 3.324616 3.814940 4.782757 4.371159 4.981361 8 C 3.381194 4.465866 4.803727 2.806999 3.350014 9 H 4.359164 5.477468 5.560323 3.787545 4.317592 10 H 3.670203 4.191281 5.445017 3.054986 3.142245 11 C 3.381194 4.803727 4.465866 1.868946 2.576490 12 H 4.359164 5.560323 5.477468 2.485828 2.698379 13 H 3.670203 5.445017 4.191281 2.419915 3.428807 14 H 3.283700 4.846364 3.771174 4.096220 5.181314 15 H 3.324616 4.782757 3.814940 1.409733 2.162976 6 7 8 9 10 6 P 0.000000 7 H 1.409733 0.000000 8 C 1.868946 2.571341 0.000000 9 H 2.485828 2.914205 1.094019 0.000000 10 H 2.419915 2.693406 1.096336 1.766112 0.000000 11 C 2.806999 3.901966 1.542859 2.185295 2.180491 12 H 3.787545 4.724580 2.185295 2.547200 2.509222 13 H 3.054986 4.288570 2.180491 2.509222 3.086554 14 H 1.411888 2.162976 2.576490 2.698379 3.428807 15 H 4.371159 5.645049 3.901966 4.724580 4.288570 11 12 13 14 15 11 C 0.000000 12 H 1.094019 0.000000 13 H 1.096336 1.766112 0.000000 14 H 3.350014 4.317592 3.142245 0.000000 15 H 2.571341 2.914205 2.693406 4.981361 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.772311 2 17 0 0.000000 2.068068 1.559249 3 17 0 0.000000 -2.068068 1.559249 4 15 0 -1.604937 -0.047102 -0.934475 5 1 0 -2.336013 1.120065 -1.245406 6 15 0 1.604937 0.047102 -0.934475 7 1 0 2.637201 1.005890 -0.984512 8 6 0 0.672138 0.378595 -2.519706 9 1 0 1.268793 0.110555 -3.396652 10 1 0 0.498741 1.460466 -2.557657 11 6 0 -0.672138 -0.378595 -2.519706 12 1 0 -1.268793 -0.110555 -3.396652 13 1 0 -0.498741 -1.460466 -2.557657 14 1 0 2.336013 -1.120065 -1.245406 15 1 0 -2.637201 -1.005890 -0.984512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9894665 0.7790150 0.6615329 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 984.1028298780 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000570 Ang= 0.07 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0058 S= 1.0019 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 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 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -3192.36952504 A.U. after 18 cycles NFock= 18 Conv=0.77D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0057 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0057, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 0.001086448 2 17 0.000027580 -0.000054862 -0.000195689 3 17 -0.000027580 0.000054862 -0.000195689 4 15 -0.000352882 -0.000089130 -0.000177629 5 1 0.000063351 -0.000044756 -0.000102590 6 15 0.000352882 0.000089130 -0.000177629 7 1 0.000014515 -0.000071415 -0.000061840 8 6 -0.000299462 -0.000095979 -0.000029449 9 1 0.000060795 0.000024628 0.000019689 10 1 -0.000052178 -0.000026128 0.000004282 11 6 0.000299462 0.000095979 -0.000029449 12 1 -0.000060795 -0.000024628 0.000019689 13 1 0.000052178 0.000026128 0.000004282 14 1 -0.000063351 0.000044756 -0.000102590 15 1 -0.000014515 0.000071415 -0.000061840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086448 RMS 0.000203286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445785 RMS 0.000096067 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.14D-05 DEPred=-3.31D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 8.4853D-01 1.7682D-01 Trust test= 1.55D+00 RLast= 5.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00490 0.00809 0.01397 0.02512 0.03072 Eigenvalues --- 0.04035 0.04255 0.04569 0.04720 0.05066 Eigenvalues --- 0.05636 0.05835 0.06552 0.06966 0.07070 Eigenvalues --- 0.07884 0.08050 0.08176 0.08293 0.09338 Eigenvalues --- 0.09515 0.11764 0.11902 0.11946 0.12323 Eigenvalues --- 0.13484 0.18747 0.18898 0.19997 0.20094 Eigenvalues --- 0.20710 0.20795 0.20868 0.23392 0.28564 Eigenvalues --- 0.34263 0.34293 0.34527 0.34532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.40241274D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69017 -0.79148 -0.19716 0.40497 -0.10649 Iteration 1 RMS(Cart)= 0.00460485 RMS(Int)= 0.00001619 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 ClnCor: largest displacement from symmetrization is 2.38D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18146 -0.00012 -0.00146 0.00066 -0.00080 4.18066 R2 4.18146 -0.00012 -0.00146 0.00066 -0.00080 4.18066 R3 4.42824 0.00045 0.00992 0.00090 0.01082 4.43905 R4 4.42824 0.00045 0.00992 0.00090 0.01082 4.43905 R5 2.66808 -0.00005 -0.00003 -0.00021 -0.00024 2.66785 R6 3.53180 0.00001 0.00038 0.00025 0.00064 3.53243 R7 2.66401 -0.00004 0.00003 -0.00019 -0.00016 2.66385 R8 2.66401 -0.00004 0.00003 -0.00019 -0.00016 2.66385 R9 3.53180 0.00001 0.00038 0.00025 0.00064 3.53243 R10 2.66808 -0.00005 -0.00003 -0.00021 -0.00024 2.66785 R11 2.06740 0.00001 -0.00008 0.00010 0.00002 2.06742 R12 2.07177 -0.00002 -0.00029 0.00019 -0.00010 2.07168 R13 2.91558 -0.00026 -0.00119 -0.00055 -0.00174 2.91384 R14 2.06740 0.00001 -0.00008 0.00010 0.00002 2.06742 R15 2.07177 -0.00002 -0.00029 0.00019 -0.00010 2.07168 A1 2.41439 0.00020 0.00783 0.00197 0.00981 2.42420 A2 1.85232 -0.00001 -0.00283 0.00000 -0.00286 1.84947 A3 1.81342 -0.00009 -0.00227 -0.00119 -0.00349 1.80993 A4 1.81342 -0.00009 -0.00227 -0.00119 -0.00349 1.80993 A5 1.85232 -0.00001 -0.00283 0.00000 -0.00286 1.84947 A6 1.50974 -0.00015 -0.00155 -0.00073 -0.00230 1.50744 A7 2.09258 0.00008 0.00261 -0.00014 0.00246 2.09504 A8 1.85409 0.00002 -0.00175 0.00026 -0.00146 1.85263 A9 2.14246 0.00003 -0.00054 0.00104 0.00049 2.14296 A10 1.79084 -0.00012 -0.00102 -0.00078 -0.00179 1.78905 A11 1.74697 -0.00003 0.00103 -0.00098 0.00004 1.74701 A12 1.78721 -0.00001 -0.00105 0.00041 -0.00061 1.78660 A13 2.14246 0.00003 -0.00054 0.00104 0.00049 2.14296 A14 1.85409 0.00002 -0.00175 0.00026 -0.00146 1.85263 A15 2.09258 0.00008 0.00261 -0.00014 0.00246 2.09504 A16 1.78721 -0.00001 -0.00105 0.00041 -0.00061 1.78660 A17 1.74697 -0.00003 0.00103 -0.00098 0.00004 1.74701 A18 1.79084 -0.00012 -0.00102 -0.00078 -0.00179 1.78905 A19 1.94361 -0.00007 -0.00159 0.00064 -0.00096 1.94265 A20 1.85806 0.00002 -0.00094 0.00126 0.00034 1.85840 A21 1.92604 0.00005 -0.00020 -0.00048 -0.00070 1.92534 A22 1.87578 0.00001 0.00111 -0.00069 0.00041 1.87619 A23 1.93365 0.00001 0.00079 0.00002 0.00081 1.93446 A24 1.92462 -0.00002 0.00084 -0.00072 0.00012 1.92475 A25 1.92604 0.00005 -0.00020 -0.00048 -0.00070 1.92534 A26 1.94361 -0.00007 -0.00159 0.00064 -0.00096 1.94265 A27 1.85806 0.00002 -0.00094 0.00126 0.00034 1.85840 A28 1.93365 0.00001 0.00079 0.00002 0.00081 1.93446 A29 1.92462 -0.00002 0.00084 -0.00072 0.00012 1.92475 A30 1.87578 0.00001 0.00111 -0.00069 0.00041 1.87619 D1 -0.00776 -0.00005 -0.00061 -0.00025 -0.00084 -0.00859 D2 2.00709 -0.00015 -0.00170 -0.00114 -0.00283 2.00426 D3 -2.23493 -0.00013 -0.00494 0.00033 -0.00461 -2.23954 D4 2.62374 0.00013 0.00556 0.00139 0.00695 2.63068 D5 -1.64460 0.00004 0.00447 0.00050 0.00496 -1.63964 D6 0.39656 0.00006 0.00123 0.00197 0.00318 0.39974 D7 -1.81359 0.00008 0.00225 0.00120 0.00345 -1.81014 D8 0.20126 -0.00001 0.00116 0.00031 0.00146 0.20272 D9 2.24242 0.00001 -0.00208 0.00178 -0.00032 2.24210 D10 0.39656 0.00006 0.00123 0.00197 0.00318 0.39974 D11 -1.64460 0.00004 0.00447 0.00050 0.00496 -1.63964 D12 2.62374 0.00013 0.00556 0.00139 0.00695 2.63068 D13 -2.23493 -0.00013 -0.00494 0.00033 -0.00461 -2.23954 D14 2.00709 -0.00015 -0.00170 -0.00114 -0.00283 2.00426 D15 -0.00776 -0.00005 -0.00061 -0.00025 -0.00084 -0.00859 D16 2.24242 0.00001 -0.00208 0.00178 -0.00032 2.24210 D17 0.20126 -0.00001 0.00116 0.00031 0.00146 0.20272 D18 -1.81359 0.00008 0.00225 0.00120 0.00345 -1.81014 D19 -0.67314 -0.00004 -0.00473 -0.00113 -0.00585 -0.67899 D20 -2.82821 -0.00004 -0.00446 -0.00126 -0.00571 -2.83393 D21 1.41544 -0.00003 -0.00439 -0.00151 -0.00589 1.40956 D22 1.53749 0.00000 -0.00311 -0.00158 -0.00468 1.53281 D23 -0.61759 0.00000 -0.00284 -0.00171 -0.00454 -0.62213 D24 -2.65711 0.00001 -0.00277 -0.00195 -0.00472 -2.66183 D25 -2.93968 -0.00007 -0.00260 -0.00272 -0.00531 -2.94499 D26 1.18843 -0.00007 -0.00233 -0.00284 -0.00518 1.18325 D27 -0.85110 -0.00006 -0.00225 -0.00309 -0.00535 -0.85645 D28 -2.82821 -0.00004 -0.00446 -0.00126 -0.00571 -2.83393 D29 1.41544 -0.00003 -0.00439 -0.00151 -0.00589 1.40956 D30 -0.67314 -0.00004 -0.00473 -0.00113 -0.00585 -0.67899 D31 1.18843 -0.00007 -0.00233 -0.00284 -0.00518 1.18325 D32 -0.85110 -0.00006 -0.00225 -0.00309 -0.00535 -0.85645 D33 -2.93968 -0.00007 -0.00260 -0.00272 -0.00531 -2.94499 D34 -0.61759 0.00000 -0.00284 -0.00171 -0.00454 -0.62213 D35 -2.65711 0.00001 -0.00277 -0.00195 -0.00472 -2.66183 D36 1.53749 0.00000 -0.00311 -0.00158 -0.00468 1.53281 D37 0.88033 0.00006 0.00741 0.00121 0.00862 0.88895 D38 3.04118 0.00002 0.00576 0.00170 0.00746 3.04864 D39 -1.16754 0.00002 0.00816 0.00039 0.00856 -1.15898 D40 3.04118 0.00002 0.00576 0.00170 0.00746 3.04864 D41 -1.08116 -0.00003 0.00412 0.00218 0.00630 -1.07486 D42 0.99331 -0.00002 0.00652 0.00088 0.00740 1.00070 D43 -1.16754 0.00002 0.00816 0.00039 0.00856 -1.15898 D44 0.99331 -0.00002 0.00652 0.00088 0.00740 1.00070 D45 3.06777 -0.00002 0.00892 -0.00043 0.00850 3.07627 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.013597 0.001800 NO RMS Displacement 0.004605 0.001200 NO Predicted change in Energy=-6.060706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.715788 2 17 0 -0.028424 2.071313 1.492425 3 17 0 0.028424 -2.071313 1.492425 4 15 0 -1.606059 -0.069979 -0.997016 5 1 0 -2.351960 1.085976 -1.313999 6 15 0 1.606059 0.069979 -0.997016 7 1 0 2.624496 1.043212 -1.049059 8 6 0 0.664582 0.390796 -2.579709 9 1 0 1.265356 0.136842 -3.458049 10 1 0 0.471158 1.469360 -2.613291 11 6 0 -0.664582 -0.390796 -2.579709 12 1 0 -1.265356 -0.136842 -3.458049 13 1 0 -0.471158 -1.469360 -2.613291 14 1 0 2.351960 -1.085976 -1.313999 15 1 0 -2.624496 -1.043212 -1.049059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.212309 0.000000 3 Cl 2.212309 4.143017 0.000000 4 P 2.349047 3.642990 3.588062 0.000000 5 H 3.291062 3.774350 4.848784 1.411763 0.000000 6 P 2.349047 3.588062 3.642990 3.215166 4.098615 7 H 3.330309 3.814986 4.785290 4.374871 4.983686 8 C 3.384478 4.459447 4.800932 2.805895 3.344371 9 H 4.363573 5.470214 5.559959 3.787412 4.310775 10 H 3.669302 4.179573 5.439603 3.049056 3.131316 11 C 3.384478 4.800932 4.459447 1.869284 2.574902 12 H 4.363573 5.559959 5.470214 2.485405 2.696840 13 H 3.669302 5.439603 4.179573 2.420457 3.428602 14 H 3.291062 4.848784 3.774350 4.098615 5.181142 15 H 3.330309 4.785290 3.814986 1.409647 2.162847 6 7 8 9 10 6 P 0.000000 7 H 1.409647 0.000000 8 C 1.869284 2.570952 0.000000 9 H 2.485405 2.910670 1.094031 0.000000 10 H 2.420457 2.695419 1.096284 1.766344 0.000000 11 C 2.805895 3.900936 1.541935 2.185073 2.179728 12 H 3.787412 4.725115 2.185073 2.545468 2.511769 13 H 3.049056 4.282862 2.179728 2.511769 3.086103 14 H 1.411763 2.162847 2.574902 2.696840 3.428602 15 H 4.374871 5.648458 3.900936 4.725115 4.282862 11 12 13 14 15 11 C 0.000000 12 H 1.094031 0.000000 13 H 1.096284 1.766344 0.000000 14 H 3.344371 4.310775 3.131316 0.000000 15 H 2.570952 2.910670 2.695419 4.983686 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.777853 2 17 0 0.000000 2.071508 1.554489 3 17 0 0.000000 -2.071508 1.554489 4 15 0 -1.606868 -0.047935 -0.934951 5 1 0 -2.336837 1.118145 -1.251934 6 15 0 1.606868 0.047935 -0.934951 7 1 0 2.638563 1.007102 -0.986995 8 6 0 0.669882 0.381641 -2.517644 9 1 0 1.267115 0.119467 -3.395985 10 1 0 0.491275 1.462757 -2.551226 11 6 0 -0.669882 -0.381641 -2.517644 12 1 0 -1.267115 -0.119467 -3.395985 13 1 0 -0.491275 -1.462757 -2.551226 14 1 0 2.336837 -1.118145 -1.251934 15 1 0 -2.638563 -1.007102 -0.986995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9867992 0.7795876 0.6612520 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 983.5778485610 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000250 Ang= -0.03 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0057 S= 1.0019 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -3192.36953936 A.U. after 19 cycles NFock= 19 Conv=0.26D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0057 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0057, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 0.000261923 2 17 0.000036676 -0.000029970 -0.000068686 3 17 -0.000036676 0.000029970 -0.000068686 4 15 0.000062501 -0.000205325 -0.000048367 5 1 0.000015015 0.000021609 -0.000032919 6 15 -0.000062501 0.000205325 -0.000048367 7 1 0.000059756 -0.000045628 -0.000024219 8 6 0.000065511 0.000002342 0.000086571 9 1 0.000014908 0.000028827 -0.000010731 10 1 -0.000002810 0.000022266 -0.000032611 11 6 -0.000065511 -0.000002342 0.000086571 12 1 -0.000014908 -0.000028827 -0.000010731 13 1 0.000002810 -0.000022266 -0.000032611 14 1 -0.000015015 -0.000021609 -0.000032919 15 1 -0.000059756 0.000045628 -0.000024219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261923 RMS 0.000070619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080485 RMS 0.000035725 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.43D-05 DEPred=-6.06D-06 R= 2.36D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 8.4853D-01 1.2435D-01 Trust test= 2.36D+00 RLast= 4.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00394 0.00808 0.01539 0.02471 0.02516 Eigenvalues --- 0.04057 0.04264 0.04523 0.04716 0.05064 Eigenvalues --- 0.05278 0.05808 0.06114 0.06938 0.07061 Eigenvalues --- 0.07877 0.07986 0.08172 0.08285 0.09340 Eigenvalues --- 0.09712 0.11757 0.11829 0.11946 0.12360 Eigenvalues --- 0.13080 0.18812 0.18883 0.19979 0.20495 Eigenvalues --- 0.20710 0.20795 0.20868 0.23110 0.28033 Eigenvalues --- 0.34263 0.34310 0.34527 0.34532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.94488834D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39630 -0.44401 -0.00811 0.09150 -0.03569 Iteration 1 RMS(Cart)= 0.00210894 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 ClnCor: largest displacement from symmetrization is 1.23D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18066 -0.00005 -0.00106 0.00033 -0.00073 4.17993 R2 4.18066 -0.00005 -0.00106 0.00033 -0.00073 4.17993 R3 4.43905 0.00007 0.00306 0.00014 0.00320 4.44226 R4 4.43905 0.00007 0.00306 0.00014 0.00320 4.44226 R5 2.66785 0.00002 -0.00015 0.00026 0.00011 2.66796 R6 3.53243 -0.00007 -0.00035 -0.00002 -0.00038 3.53206 R7 2.66385 0.00001 -0.00015 0.00021 0.00006 2.66391 R8 2.66385 0.00001 -0.00015 0.00021 0.00006 2.66391 R9 3.53243 -0.00007 -0.00035 -0.00002 -0.00038 3.53206 R10 2.66785 0.00002 -0.00015 0.00026 0.00011 2.66796 R11 2.06742 0.00001 0.00004 0.00001 0.00005 2.06747 R12 2.07168 0.00002 0.00004 0.00005 0.00009 2.07177 R13 2.91384 0.00008 -0.00062 0.00064 0.00001 2.91385 R14 2.06742 0.00001 0.00004 0.00001 0.00005 2.06747 R15 2.07168 0.00002 0.00004 0.00005 0.00009 2.07177 A1 2.42420 0.00007 0.00189 0.00066 0.00256 2.42676 A2 1.84947 0.00004 -0.00022 0.00027 0.00005 1.84951 A3 1.80993 -0.00007 -0.00087 -0.00070 -0.00157 1.80836 A4 1.80993 -0.00007 -0.00087 -0.00070 -0.00157 1.80836 A5 1.84947 0.00004 -0.00022 0.00027 0.00005 1.84951 A6 1.50744 -0.00004 -0.00100 -0.00011 -0.00111 1.50633 A7 2.09504 0.00000 0.00049 -0.00064 -0.00016 2.09488 A8 1.85263 0.00003 -0.00027 0.00010 -0.00017 1.85246 A9 2.14296 0.00003 0.00070 0.00062 0.00132 2.14428 A10 1.78905 -0.00005 -0.00088 -0.00038 -0.00126 1.78779 A11 1.74701 -0.00002 -0.00029 -0.00018 -0.00047 1.74654 A12 1.78660 0.00000 -0.00010 0.00048 0.00039 1.78698 A13 2.14296 0.00003 0.00070 0.00062 0.00132 2.14428 A14 1.85263 0.00003 -0.00027 0.00010 -0.00017 1.85246 A15 2.09504 0.00000 0.00049 -0.00064 -0.00016 2.09488 A16 1.78660 0.00000 -0.00010 0.00048 0.00039 1.78698 A17 1.74701 -0.00002 -0.00029 -0.00018 -0.00047 1.74654 A18 1.78905 -0.00005 -0.00088 -0.00038 -0.00126 1.78779 A19 1.94265 0.00001 -0.00011 -0.00008 -0.00019 1.94246 A20 1.85840 0.00001 0.00035 0.00017 0.00053 1.85892 A21 1.92534 -0.00001 -0.00042 -0.00021 -0.00065 1.92469 A22 1.87619 -0.00002 -0.00020 -0.00009 -0.00029 1.87590 A23 1.93446 0.00000 0.00043 -0.00009 0.00035 1.93480 A24 1.92475 0.00002 -0.00006 0.00033 0.00027 1.92502 A25 1.92534 -0.00001 -0.00042 -0.00021 -0.00065 1.92469 A26 1.94265 0.00001 -0.00011 -0.00008 -0.00019 1.94246 A27 1.85840 0.00001 0.00035 0.00017 0.00053 1.85892 A28 1.93446 0.00000 0.00043 -0.00009 0.00035 1.93480 A29 1.92475 0.00002 -0.00006 0.00033 0.00027 1.92502 A30 1.87619 -0.00002 -0.00020 -0.00009 -0.00029 1.87590 D1 -0.00859 -0.00003 0.00047 0.00018 0.00064 -0.00796 D2 2.00426 -0.00008 -0.00060 -0.00062 -0.00122 2.00304 D3 -2.23954 -0.00003 -0.00050 0.00052 0.00001 -2.23953 D4 2.63068 0.00003 0.00211 0.00069 0.00280 2.63348 D5 -1.63964 -0.00002 0.00104 -0.00011 0.00093 -1.63871 D6 0.39974 0.00003 0.00114 0.00103 0.00217 0.40191 D7 -1.81014 0.00006 0.00164 0.00094 0.00258 -1.80756 D8 0.20272 0.00001 0.00058 0.00014 0.00072 0.20344 D9 2.24210 0.00006 0.00068 0.00128 0.00196 2.24405 D10 0.39974 0.00003 0.00114 0.00103 0.00217 0.40191 D11 -1.63964 -0.00002 0.00104 -0.00011 0.00093 -1.63871 D12 2.63068 0.00003 0.00211 0.00069 0.00280 2.63348 D13 -2.23954 -0.00003 -0.00050 0.00052 0.00001 -2.23953 D14 2.00426 -0.00008 -0.00060 -0.00062 -0.00122 2.00304 D15 -0.00859 -0.00003 0.00047 0.00018 0.00064 -0.00796 D16 2.24210 0.00006 0.00068 0.00128 0.00196 2.24405 D17 0.20272 0.00001 0.00058 0.00014 0.00072 0.20344 D18 -1.81014 0.00006 0.00164 0.00094 0.00258 -1.80756 D19 -0.67899 -0.00001 -0.00213 -0.00030 -0.00242 -0.68141 D20 -2.83393 0.00000 -0.00231 0.00003 -0.00228 -2.83620 D21 1.40956 0.00001 -0.00222 0.00009 -0.00214 1.40742 D22 1.53281 -0.00002 -0.00217 -0.00118 -0.00335 1.52946 D23 -0.62213 -0.00001 -0.00235 -0.00086 -0.00320 -0.62533 D24 -2.66183 0.00000 -0.00226 -0.00080 -0.00306 -2.66490 D25 -2.94499 -0.00006 -0.00275 -0.00134 -0.00409 -2.94908 D26 1.18325 -0.00005 -0.00293 -0.00101 -0.00394 1.17931 D27 -0.85645 -0.00003 -0.00285 -0.00096 -0.00381 -0.86025 D28 -2.83393 0.00000 -0.00231 0.00003 -0.00228 -2.83620 D29 1.40956 0.00001 -0.00222 0.00009 -0.00214 1.40742 D30 -0.67899 -0.00001 -0.00213 -0.00030 -0.00242 -0.68141 D31 1.18325 -0.00005 -0.00293 -0.00101 -0.00394 1.17931 D32 -0.85645 -0.00003 -0.00285 -0.00096 -0.00381 -0.86025 D33 -2.94499 -0.00006 -0.00275 -0.00134 -0.00409 -2.94908 D34 -0.62213 -0.00001 -0.00235 -0.00086 -0.00320 -0.62533 D35 -2.66183 0.00000 -0.00226 -0.00080 -0.00306 -2.66490 D36 1.53281 -0.00002 -0.00217 -0.00118 -0.00335 1.52946 D37 0.88895 0.00000 0.00296 0.00031 0.00327 0.89223 D38 3.04864 0.00000 0.00283 -0.00001 0.00282 3.05146 D39 -1.15898 -0.00001 0.00283 0.00003 0.00286 -1.15613 D40 3.04864 0.00000 0.00283 -0.00001 0.00282 3.05146 D41 -1.07486 0.00000 0.00270 -0.00033 0.00237 -1.07248 D42 1.00070 -0.00001 0.00270 -0.00029 0.00241 1.00311 D43 -1.15898 -0.00001 0.00283 0.00003 0.00286 -1.15613 D44 1.00070 -0.00001 0.00270 -0.00029 0.00241 1.00311 D45 3.07627 -0.00003 0.00269 -0.00025 0.00244 3.07870 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007279 0.001800 NO RMS Displacement 0.002109 0.001200 NO Predicted change in Energy=-1.390561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.717791 2 17 0 -0.026551 2.071967 1.491645 3 17 0 0.026551 -2.071967 1.491645 4 15 0 -1.606242 -0.070504 -0.997144 5 1 0 -2.350060 1.086219 -1.316468 6 15 0 1.606242 0.070504 -0.997144 7 1 0 2.626390 1.041942 -1.050111 8 6 0 0.663744 0.392225 -2.578810 9 1 0 1.264815 0.140694 -3.457674 10 1 0 0.468269 1.470506 -2.611137 11 6 0 -0.663744 -0.392225 -2.578810 12 1 0 -1.264815 -0.140694 -3.457674 13 1 0 -0.468269 -1.470506 -2.611137 14 1 0 2.350060 -1.086219 -1.316468 15 1 0 -2.626390 -1.041942 -1.050111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.211923 0.000000 3 Cl 2.211923 4.144275 0.000000 4 P 2.350741 3.644129 3.586911 0.000000 5 H 3.292547 3.775698 4.848496 1.411822 0.000000 6 P 2.350741 3.586911 3.644129 3.215577 4.097068 7 H 3.333023 3.815700 4.787078 4.376702 4.983770 8 C 3.385554 4.457201 4.800715 2.805107 3.340381 9 H 4.365096 5.467468 5.561018 3.787055 4.306518 10 H 3.669254 4.176053 5.438479 3.046849 3.125192 11 C 3.385554 4.800715 4.457201 1.869084 2.573512 12 H 4.365096 5.561018 5.467468 2.485098 2.695892 13 H 3.669254 5.438479 4.176053 2.420736 3.428432 14 H 3.292547 4.848496 3.775698 4.097068 5.177896 15 H 3.333023 4.787078 3.815700 1.409680 2.162492 6 7 8 9 10 6 P 0.000000 7 H 1.409680 0.000000 8 C 1.869084 2.571193 0.000000 9 H 2.485098 2.909037 1.094056 0.000000 10 H 2.420736 2.697769 1.096332 1.766214 0.000000 11 C 2.805107 3.901120 1.541943 2.185348 2.179970 12 H 3.787055 4.726147 2.185348 2.545232 2.513200 13 H 3.046849 4.280901 2.179970 2.513200 3.086529 14 H 1.411822 2.162492 2.573512 2.695892 3.428432 15 H 4.376702 5.651042 3.901120 4.726147 4.280901 11 12 13 14 15 11 C 0.000000 12 H 1.094056 0.000000 13 H 1.096332 1.766214 0.000000 14 H 3.340381 4.306518 3.125192 0.000000 15 H 2.571193 2.909037 2.697769 4.983770 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.779548 2 17 0 0.000000 2.072137 1.553401 3 17 0 0.000000 -2.072137 1.553401 4 15 0 -1.607014 -0.049917 -0.935387 5 1 0 -2.335949 1.116242 -1.254712 6 15 0 1.607014 0.049917 -0.935387 7 1 0 2.639525 1.008204 -0.988354 8 6 0 0.668715 0.383689 -2.517053 9 1 0 1.266514 0.124476 -3.395918 10 1 0 0.487073 1.464385 -2.549380 11 6 0 -0.668715 -0.383689 -2.517053 12 1 0 -1.266514 -0.124476 -3.395918 13 1 0 -0.487073 -1.464385 -2.549380 14 1 0 2.335949 -1.116242 -1.254712 15 1 0 -2.639525 -1.008204 -0.988354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9863719 0.7797968 0.6610925 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 983.4721590303 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000289 Ang= -0.03 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0057 S= 1.0019 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -3192.36954152 A.U. after 16 cycles NFock= 16 Conv=0.51D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0057 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0057, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 -0.000004214 2 17 0.000025395 0.000024996 -0.000016687 3 17 -0.000025395 -0.000024996 -0.000016687 4 15 0.000051105 -0.000123498 0.000016367 5 1 0.000013978 0.000020787 0.000013381 6 15 -0.000051105 0.000123498 0.000016367 7 1 0.000023645 -0.000017326 -0.000007223 8 6 0.000074146 0.000027320 0.000015596 9 1 -0.000009772 -0.000001429 -0.000004476 10 1 -0.000023520 -0.000007748 -0.000014851 11 6 -0.000074146 -0.000027320 0.000015596 12 1 0.000009772 0.000001429 -0.000004476 13 1 0.000023520 0.000007748 -0.000014851 14 1 -0.000013978 -0.000020787 0.000013381 15 1 -0.000023645 0.000017326 -0.000007223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123498 RMS 0.000035805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048008 RMS 0.000018451 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.16D-06 DEPred=-1.39D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6073D-02 Trust test= 1.56D+00 RLast= 1.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00350 0.00808 0.01442 0.02088 0.02518 Eigenvalues --- 0.04003 0.04258 0.04604 0.04717 0.04941 Eigenvalues --- 0.05065 0.05821 0.06845 0.06925 0.07060 Eigenvalues --- 0.07871 0.07953 0.08174 0.08267 0.09342 Eigenvalues --- 0.09520 0.11639 0.11754 0.11946 0.12374 Eigenvalues --- 0.12604 0.18661 0.18877 0.19342 0.19972 Eigenvalues --- 0.20710 0.20792 0.20868 0.22612 0.27944 Eigenvalues --- 0.34263 0.34315 0.34525 0.34527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.28632493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83443 -0.87757 -0.13739 0.29162 -0.11110 Iteration 1 RMS(Cart)= 0.00102169 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000374 ClnCor: largest displacement from symmetrization is 2.65D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17993 0.00002 -0.00004 0.00010 0.00006 4.17999 R2 4.17993 0.00002 -0.00004 0.00010 0.00006 4.17999 R3 4.44226 -0.00003 0.00013 -0.00008 0.00006 4.44231 R4 4.44226 -0.00003 0.00013 -0.00008 0.00006 4.44231 R5 2.66796 0.00001 0.00023 -0.00015 0.00008 2.66804 R6 3.53206 -0.00001 -0.00019 0.00000 -0.00019 3.53187 R7 2.66391 0.00000 0.00019 -0.00017 0.00003 2.66394 R8 2.66391 0.00000 0.00019 -0.00017 0.00003 2.66394 R9 3.53206 -0.00001 -0.00019 0.00000 -0.00019 3.53187 R10 2.66796 0.00001 0.00023 -0.00015 0.00008 2.66804 R11 2.06747 0.00000 0.00005 -0.00004 0.00001 2.06747 R12 2.07177 0.00000 0.00009 -0.00009 0.00000 2.07177 R13 2.91385 0.00005 0.00025 -0.00002 0.00024 2.91409 R14 2.06747 0.00000 0.00005 -0.00004 0.00001 2.06747 R15 2.07177 0.00000 0.00009 -0.00009 0.00000 2.07177 A1 2.42676 0.00003 0.00100 0.00015 0.00115 2.42791 A2 1.84951 0.00002 0.00027 0.00016 0.00044 1.84995 A3 1.80836 -0.00004 -0.00090 -0.00027 -0.00116 1.80720 A4 1.80836 -0.00004 -0.00090 -0.00027 -0.00116 1.80720 A5 1.84951 0.00002 0.00027 0.00016 0.00044 1.84995 A6 1.50633 0.00000 -0.00034 -0.00001 -0.00034 1.50599 A7 2.09488 -0.00003 -0.00062 -0.00042 -0.00104 2.09384 A8 1.85246 0.00001 0.00017 0.00003 0.00019 1.85265 A9 2.14428 0.00002 0.00086 0.00020 0.00107 2.14534 A10 1.78779 -0.00001 -0.00047 -0.00005 -0.00053 1.78726 A11 1.74654 0.00000 -0.00047 0.00024 -0.00021 1.74632 A12 1.78698 0.00001 0.00050 0.00000 0.00049 1.78747 A13 2.14428 0.00002 0.00086 0.00020 0.00107 2.14534 A14 1.85246 0.00001 0.00017 0.00003 0.00019 1.85265 A15 2.09488 -0.00003 -0.00062 -0.00042 -0.00104 2.09384 A16 1.78698 0.00001 0.00050 0.00000 0.00049 1.78747 A17 1.74654 0.00000 -0.00047 0.00024 -0.00021 1.74632 A18 1.78779 -0.00001 -0.00047 -0.00005 -0.00053 1.78726 A19 1.94246 0.00002 0.00018 -0.00006 0.00012 1.94258 A20 1.85892 0.00001 0.00061 -0.00007 0.00054 1.85946 A21 1.92469 -0.00001 -0.00037 0.00000 -0.00037 1.92433 A22 1.87590 0.00000 -0.00032 0.00029 -0.00003 1.87587 A23 1.93480 -0.00001 0.00003 -0.00009 -0.00007 1.93474 A24 1.92502 0.00000 -0.00011 -0.00005 -0.00016 1.92486 A25 1.92469 -0.00001 -0.00037 0.00000 -0.00037 1.92433 A26 1.94246 0.00002 0.00018 -0.00006 0.00012 1.94258 A27 1.85892 0.00001 0.00061 -0.00007 0.00054 1.85946 A28 1.93480 -0.00001 0.00003 -0.00009 -0.00007 1.93474 A29 1.92502 0.00000 -0.00011 -0.00005 -0.00016 1.92486 A30 1.87590 0.00000 -0.00032 0.00029 -0.00003 1.87587 D1 -0.00796 -0.00003 0.00008 0.00000 0.00008 -0.00787 D2 2.00304 -0.00004 -0.00078 -0.00029 -0.00107 2.00197 D3 -2.23953 -0.00001 0.00058 -0.00013 0.00045 -2.23908 D4 2.63348 0.00000 0.00089 0.00012 0.00101 2.63449 D5 -1.63871 -0.00002 0.00003 -0.00018 -0.00014 -1.63885 D6 0.40191 0.00001 0.00139 -0.00002 0.00138 0.40329 D7 -1.80756 0.00002 0.00110 0.00028 0.00138 -1.80618 D8 0.20344 0.00000 0.00024 -0.00001 0.00023 0.20367 D9 2.24405 0.00003 0.00160 0.00015 0.00175 2.24581 D10 0.40191 0.00001 0.00139 -0.00002 0.00138 0.40329 D11 -1.63871 -0.00002 0.00003 -0.00018 -0.00014 -1.63885 D12 2.63348 0.00000 0.00089 0.00012 0.00101 2.63449 D13 -2.23953 -0.00001 0.00058 -0.00013 0.00045 -2.23908 D14 2.00304 -0.00004 -0.00078 -0.00029 -0.00107 2.00197 D15 -0.00796 -0.00003 0.00008 0.00000 0.00008 -0.00787 D16 2.24405 0.00003 0.00160 0.00015 0.00175 2.24581 D17 0.20344 0.00000 0.00024 -0.00001 0.00023 0.20367 D18 -1.80756 0.00002 0.00110 0.00028 0.00138 -1.80618 D19 -0.68141 0.00001 -0.00067 0.00004 -0.00063 -0.68204 D20 -2.83620 0.00002 -0.00057 0.00020 -0.00037 -2.83657 D21 1.40742 0.00000 -0.00064 -0.00007 -0.00071 1.40671 D22 1.52946 -0.00002 -0.00155 -0.00046 -0.00201 1.52745 D23 -0.62533 -0.00001 -0.00145 -0.00030 -0.00175 -0.62708 D24 -2.66490 -0.00003 -0.00152 -0.00057 -0.00209 -2.66698 D25 -2.94908 -0.00002 -0.00203 -0.00021 -0.00225 -2.95133 D26 1.17931 -0.00001 -0.00193 -0.00005 -0.00198 1.17733 D27 -0.86025 -0.00002 -0.00200 -0.00032 -0.00233 -0.86258 D28 -2.83620 0.00002 -0.00057 0.00020 -0.00037 -2.83657 D29 1.40742 0.00000 -0.00064 -0.00007 -0.00071 1.40671 D30 -0.68141 0.00001 -0.00067 0.00004 -0.00063 -0.68204 D31 1.17931 -0.00001 -0.00193 -0.00005 -0.00198 1.17733 D32 -0.86025 -0.00002 -0.00200 -0.00032 -0.00233 -0.86258 D33 -2.94908 -0.00002 -0.00203 -0.00021 -0.00225 -2.95133 D34 -0.62533 -0.00001 -0.00145 -0.00030 -0.00175 -0.62708 D35 -2.66490 -0.00003 -0.00152 -0.00057 -0.00209 -2.66698 D36 1.52946 -0.00002 -0.00155 -0.00046 -0.00201 1.52745 D37 0.89223 -0.00001 0.00073 -0.00007 0.00065 0.89288 D38 3.05146 0.00000 0.00071 -0.00021 0.00050 3.05196 D39 -1.15613 -0.00002 0.00027 0.00005 0.00031 -1.15581 D40 3.05146 0.00000 0.00071 -0.00021 0.00050 3.05196 D41 -1.07248 0.00000 0.00070 -0.00036 0.00034 -1.07214 D42 1.00311 -0.00001 0.00025 -0.00009 0.00016 1.00327 D43 -1.15613 -0.00002 0.00027 0.00005 0.00031 -1.15581 D44 1.00311 -0.00001 0.00025 -0.00009 0.00016 1.00327 D45 3.07870 -0.00002 -0.00019 0.00018 -0.00002 3.07868 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003130 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-2.657275D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.718228 2 17 0 -0.025183 2.072458 1.490898 3 17 0 0.025183 -2.072458 1.490898 4 15 0 -1.605933 -0.071372 -0.997001 5 1 0 -2.348458 1.086175 -1.316533 6 15 0 1.605933 0.071372 -0.997001 7 1 0 2.627309 1.041520 -1.050308 8 6 0 0.663388 0.392950 -2.578552 9 1 0 1.264593 0.142129 -3.457531 10 1 0 0.466613 1.470996 -2.610892 11 6 0 -0.663388 -0.392950 -2.578552 12 1 0 -1.264593 -0.142129 -3.457531 13 1 0 -0.466613 -1.470996 -2.610892 14 1 0 2.348458 -1.086175 -1.316533 15 1 0 -2.627309 -1.041520 -1.050308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.211953 0.000000 3 Cl 2.211953 4.145222 0.000000 4 P 2.350771 3.644779 3.585321 0.000000 5 H 3.291699 3.775186 4.846938 1.411864 0.000000 6 P 2.350771 3.585321 3.644779 3.215035 4.095013 7 H 3.333952 3.815269 4.788073 4.377409 4.983084 8 C 3.385742 4.455928 4.800621 2.804766 3.338334 9 H 4.365359 5.465953 5.561249 3.786781 4.304560 10 H 3.669413 4.174722 5.438346 3.046143 3.122191 11 C 3.385742 4.800621 4.455928 1.868985 2.572929 12 H 4.365359 5.561249 5.465953 2.485101 2.695806 13 H 3.669413 5.438346 4.174722 2.421083 3.428678 14 H 3.291699 4.846938 3.775186 4.095013 5.174952 15 H 3.333952 4.788073 3.815269 1.409695 2.162342 6 7 8 9 10 6 P 0.000000 7 H 1.409695 0.000000 8 C 1.868985 2.571606 0.000000 9 H 2.485101 2.908715 1.094059 0.000000 10 H 2.421083 2.699718 1.096334 1.766199 0.000000 11 C 2.804766 3.901528 1.542068 2.185413 2.179964 12 H 3.786781 4.726802 2.185413 2.545111 2.513175 13 H 3.046143 4.280247 2.179964 2.513175 3.086458 14 H 1.411864 2.162342 2.572929 2.695806 3.428678 15 H 4.377409 5.652440 3.901528 4.726802 4.280247 11 12 13 14 15 11 C 0.000000 12 H 1.094059 0.000000 13 H 1.096334 1.766199 0.000000 14 H 3.338334 4.304560 3.122191 0.000000 15 H 2.571606 2.908715 2.699718 4.983084 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.780034 2 17 0 0.000000 2.072611 1.552704 3 17 0 0.000000 -2.072611 1.552704 4 15 0 -1.606681 -0.051853 -0.935195 5 1 0 -2.335087 1.114630 -1.254727 6 15 0 1.606681 0.051853 -0.935195 7 1 0 2.639770 1.009520 -0.988502 8 6 0 0.668114 0.384861 -2.516746 9 1 0 1.266227 0.126753 -3.395725 10 1 0 0.484452 1.465218 -2.549086 11 6 0 -0.668114 -0.384861 -2.516746 12 1 0 -1.266227 -0.126753 -3.395725 13 1 0 -0.484452 -1.465218 -2.549086 14 1 0 2.335087 -1.114630 -1.254727 15 1 0 -2.639770 -1.009520 -0.988502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9862223 0.7801766 0.6610497 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 79 symmetry adapted cartesian basis functions of B symmetry. There are 81 symmetry adapted basis functions of A symmetry. There are 77 symmetry adapted basis functions of B symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 57 alpha electrons 55 beta electrons nuclear repulsion energy 983.5006845436 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 158 RedAO= T EigKep= 1.87D-03 NBF= 81 77 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 81 77 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_tet_631Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000247 Ang= -0.03 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0057 S= 1.0019 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=118483860. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -3192.36954223 A.U. after 17 cycles NFock= 17 Conv=0.54D-09 -V/T= 2.0026 = 0.0000 = 0.0000 = 1.0000 = 2.0057 S= 1.0019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0057, after 2.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000000000 0.000000000 -0.000032463 2 17 0.000010151 0.000017171 -0.000000075 3 17 -0.000010151 -0.000017171 -0.000000075 4 15 -0.000006089 -0.000042803 0.000011936 5 1 0.000010396 0.000007905 0.000015034 6 15 0.000006089 0.000042803 0.000011936 7 1 -0.000004449 0.000003508 -0.000003573 8 6 0.000007860 0.000017042 -0.000018905 9 1 -0.000003262 -0.000006308 0.000004653 10 1 -0.000003115 -0.000004672 0.000007161 11 6 -0.000007860 -0.000017042 -0.000018905 12 1 0.000003262 0.000006308 0.000004653 13 1 0.000003115 0.000004672 0.000007161 14 1 -0.000010396 -0.000007905 0.000015034 15 1 0.000004449 -0.000003508 -0.000003573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042803 RMS 0.000013731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019451 RMS 0.000008273 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -7.04D-07 DEPred=-2.66D-07 R= 2.65D+00 Trust test= 2.65D+00 RLast= 9.22D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00382 0.00808 0.01196 0.01917 0.02519 Eigenvalues --- 0.03644 0.04251 0.04442 0.04720 0.04748 Eigenvalues --- 0.05068 0.05782 0.06141 0.06921 0.07062 Eigenvalues --- 0.07812 0.07868 0.08176 0.08266 0.08448 Eigenvalues --- 0.09342 0.11752 0.11753 0.11946 0.12379 Eigenvalues --- 0.12617 0.18656 0.18876 0.19645 0.19971 Eigenvalues --- 0.20710 0.20791 0.20868 0.22895 0.27441 Eigenvalues --- 0.34263 0.34325 0.34527 0.34532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.68651321D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49614 -0.62369 0.10953 0.02996 -0.01194 Iteration 1 RMS(Cart)= 0.00032852 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.37D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17999 0.00002 0.00019 0.00001 0.00020 4.18018 R2 4.17999 0.00002 0.00019 0.00001 0.00020 4.18018 R3 4.44231 -0.00002 -0.00047 0.00006 -0.00041 4.44190 R4 4.44231 -0.00002 -0.00047 0.00006 -0.00041 4.44190 R5 2.66804 0.00000 0.00003 -0.00001 0.00001 2.66805 R6 3.53187 0.00001 -0.00002 0.00002 0.00000 3.53187 R7 2.66394 0.00000 0.00001 -0.00002 -0.00001 2.66393 R8 2.66394 0.00000 0.00001 -0.00002 -0.00001 2.66393 R9 3.53187 0.00001 -0.00002 0.00002 0.00000 3.53187 R10 2.66804 0.00000 0.00003 -0.00001 0.00001 2.66805 R11 2.06747 0.00000 -0.00001 -0.00001 -0.00001 2.06746 R12 2.07177 -0.00001 -0.00001 -0.00001 -0.00002 2.07175 R13 2.91409 0.00001 0.00015 -0.00002 0.00012 2.91421 R14 2.06747 0.00000 -0.00001 -0.00001 -0.00001 2.06746 R15 2.07177 -0.00001 -0.00001 -0.00001 -0.00002 2.07175 A1 2.42791 0.00001 0.00037 -0.00008 0.00030 2.42821 A2 1.84995 0.00001 0.00013 0.00012 0.00025 1.85021 A3 1.80720 -0.00002 -0.00040 -0.00007 -0.00047 1.80673 A4 1.80720 -0.00002 -0.00040 -0.00007 -0.00047 1.80673 A5 1.84995 0.00001 0.00013 0.00012 0.00025 1.85021 A6 1.50599 0.00001 0.00003 0.00001 0.00004 1.50602 A7 2.09384 -0.00002 -0.00047 -0.00015 -0.00062 2.09323 A8 1.85265 0.00000 0.00011 -0.00001 0.00010 1.85275 A9 2.14534 0.00001 0.00029 0.00008 0.00037 2.14572 A10 1.78726 0.00001 -0.00006 0.00001 -0.00004 1.78722 A11 1.74632 0.00001 -0.00002 0.00012 0.00010 1.74642 A12 1.78747 0.00000 0.00018 -0.00006 0.00012 1.78759 A13 2.14534 0.00001 0.00029 0.00008 0.00037 2.14572 A14 1.85265 0.00000 0.00011 -0.00001 0.00010 1.85275 A15 2.09384 -0.00002 -0.00047 -0.00015 -0.00062 2.09323 A16 1.78747 0.00000 0.00018 -0.00006 0.00012 1.78759 A17 1.74632 0.00001 -0.00002 0.00012 0.00010 1.74642 A18 1.78726 0.00001 -0.00006 0.00001 -0.00004 1.78722 A19 1.94258 0.00000 0.00008 -0.00007 0.00001 1.94259 A20 1.85946 -0.00001 0.00016 -0.00012 0.00004 1.85950 A21 1.92433 0.00000 -0.00007 0.00003 -0.00004 1.92429 A22 1.87587 0.00000 0.00003 0.00006 0.00010 1.87597 A23 1.93474 -0.00001 -0.00010 0.00002 -0.00008 1.93466 A24 1.92486 0.00000 -0.00010 0.00007 -0.00003 1.92483 A25 1.92433 0.00000 -0.00007 0.00003 -0.00004 1.92429 A26 1.94258 0.00000 0.00008 -0.00007 0.00001 1.94259 A27 1.85946 -0.00001 0.00016 -0.00012 0.00004 1.85950 A28 1.93474 -0.00001 -0.00010 0.00002 -0.00008 1.93466 A29 1.92486 0.00000 -0.00010 0.00007 -0.00003 1.92483 A30 1.87587 0.00000 0.00003 0.00006 0.00010 1.87597 D1 -0.00787 -0.00001 -0.00015 -0.00001 -0.00015 -0.00803 D2 2.00197 -0.00001 -0.00041 -0.00009 -0.00050 2.00148 D3 -2.23908 -0.00001 0.00012 -0.00013 0.00000 -2.23908 D4 2.63449 -0.00001 0.00012 -0.00006 0.00006 2.63455 D5 -1.63885 -0.00001 -0.00014 -0.00014 -0.00029 -1.63914 D6 0.40329 0.00000 0.00039 -0.00018 0.00020 0.40349 D7 -1.80618 0.00000 0.00026 0.00007 0.00032 -1.80585 D8 0.20367 0.00000 0.00000 -0.00002 -0.00002 0.20365 D9 2.24581 0.00001 0.00053 -0.00005 0.00047 2.24628 D10 0.40329 0.00000 0.00039 -0.00018 0.00020 0.40349 D11 -1.63885 -0.00001 -0.00014 -0.00014 -0.00029 -1.63914 D12 2.63449 -0.00001 0.00012 -0.00006 0.00006 2.63455 D13 -2.23908 -0.00001 0.00012 -0.00013 0.00000 -2.23908 D14 2.00197 -0.00001 -0.00041 -0.00009 -0.00050 2.00148 D15 -0.00787 -0.00001 -0.00015 -0.00001 -0.00015 -0.00803 D16 2.24581 0.00001 0.00053 -0.00005 0.00047 2.24628 D17 0.20367 0.00000 0.00000 -0.00002 -0.00002 0.20365 D18 -1.80618 0.00000 0.00026 0.00007 0.00032 -1.80585 D19 -0.68204 0.00001 0.00009 0.00004 0.00013 -0.68191 D20 -2.83657 0.00001 0.00021 0.00004 0.00025 -2.83632 D21 1.40671 0.00001 0.00003 0.00007 0.00010 1.40681 D22 1.52745 -0.00001 -0.00042 -0.00014 -0.00056 1.52689 D23 -0.62708 -0.00001 -0.00030 -0.00014 -0.00044 -0.62752 D24 -2.66698 -0.00001 -0.00048 -0.00010 -0.00058 -2.66757 D25 -2.95133 0.00000 -0.00041 -0.00002 -0.00043 -2.95176 D26 1.17733 0.00000 -0.00029 -0.00002 -0.00031 1.17702 D27 -0.86258 0.00000 -0.00047 0.00001 -0.00046 -0.86304 D28 -2.83657 0.00001 0.00021 0.00004 0.00025 -2.83632 D29 1.40671 0.00001 0.00003 0.00007 0.00010 1.40681 D30 -0.68204 0.00001 0.00009 0.00004 0.00013 -0.68191 D31 1.17733 0.00000 -0.00029 -0.00002 -0.00031 1.17702 D32 -0.86258 0.00000 -0.00047 0.00001 -0.00046 -0.86304 D33 -2.95133 0.00000 -0.00041 -0.00002 -0.00043 -2.95176 D34 -0.62708 -0.00001 -0.00030 -0.00014 -0.00044 -0.62752 D35 -2.66698 -0.00001 -0.00048 -0.00010 -0.00058 -2.66757 D36 1.52745 -0.00001 -0.00042 -0.00014 -0.00056 1.52689 D37 0.89288 -0.00001 -0.00021 -0.00003 -0.00024 0.89263 D38 3.05196 -0.00001 -0.00023 -0.00009 -0.00032 3.05165 D39 -1.15581 0.00000 -0.00031 0.00005 -0.00026 -1.15607 D40 3.05196 -0.00001 -0.00023 -0.00009 -0.00032 3.05165 D41 -1.07214 0.00000 -0.00024 -0.00014 -0.00039 -1.07253 D42 1.00327 0.00000 -0.00033 0.00000 -0.00033 1.00294 D43 -1.15581 0.00000 -0.00031 0.00005 -0.00026 -1.15607 D44 1.00327 0.00000 -0.00033 0.00000 -0.00033 1.00294 D45 3.07868 0.00000 -0.00041 0.00014 -0.00027 3.07842 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-6.582195D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.212 -DE/DX = 0.0 ! ! R2 R(1,3) 2.212 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3508 -DE/DX = 0.0 ! ! R4 R(1,6) 2.3508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4119 -DE/DX = 0.0 ! ! R6 R(4,11) 1.869 -DE/DX = 0.0 ! ! R7 R(4,15) 1.4097 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4097 -DE/DX = 0.0 ! ! R9 R(6,8) 1.869 -DE/DX = 0.0 ! ! R10 R(6,14) 1.4119 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0941 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0963 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5421 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.9945 -DE/DX = 0.0 ! ! A3 A(2,1,6) 103.545 -DE/DX = 0.0 ! ! A4 A(3,1,4) 103.545 -DE/DX = 0.0 ! ! A5 A(3,1,6) 105.9945 -DE/DX = 0.0 ! ! A6 A(4,1,6) 86.2867 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9684 -DE/DX = 0.0 ! ! A8 A(1,4,11) 106.149 -DE/DX = 0.0 ! ! A9 A(1,4,15) 122.9191 -DE/DX = 0.0 ! ! A10 A(5,4,11) 102.4026 -DE/DX = 0.0 ! ! A11 A(5,4,15) 100.057 -DE/DX = 0.0 ! ! A12 A(11,4,15) 102.4143 -DE/DX = 0.0 ! ! A13 A(1,6,7) 122.9191 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.149 -DE/DX = 0.0 ! ! A15 A(1,6,14) 119.9684 -DE/DX = 0.0 ! ! A16 A(7,6,8) 102.4143 -DE/DX = 0.0 ! ! A17 A(7,6,14) 100.057 -DE/DX = 0.0 ! ! A18 A(8,6,14) 102.4026 -DE/DX = 0.0 ! ! A19 A(6,8,9) 111.3018 -DE/DX = 0.0 ! ! A20 A(6,8,10) 106.539 -DE/DX = 0.0 ! ! A21 A(6,8,11) 110.2558 -DE/DX = 0.0 ! ! A22 A(9,8,10) 107.4795 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.8523 -DE/DX = 0.0 ! ! A24 A(10,8,11) 110.2864 -DE/DX = 0.0 ! ! A25 A(4,11,8) 110.2558 -DE/DX = 0.0 ! ! A26 A(4,11,12) 111.3018 -DE/DX = 0.0 ! ! A27 A(4,11,13) 106.539 -DE/DX = 0.0 ! ! A28 A(8,11,12) 110.8523 -DE/DX = 0.0 ! ! A29 A(8,11,13) 110.2864 -DE/DX = 0.0 ! ! A30 A(12,11,13) 107.4795 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.4511 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) 114.7045 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -128.2896 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 150.9452 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) -93.8992 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) 23.1068 -DE/DX = 0.0 ! ! D7 D(6,1,4,5) -103.4863 -DE/DX = 0.0 ! ! D8 D(6,1,4,11) 11.6693 -DE/DX = 0.0 ! ! D9 D(6,1,4,15) 128.6752 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 23.1068 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -93.8992 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 150.9452 -DE/DX = 0.0 ! ! D13 D(3,1,6,7) -128.2896 -DE/DX = 0.0 ! ! D14 D(3,1,6,8) 114.7045 -DE/DX = 0.0 ! ! D15 D(3,1,6,14) -0.4511 -DE/DX = 0.0 ! ! D16 D(4,1,6,7) 128.6752 -DE/DX = 0.0 ! ! D17 D(4,1,6,8) 11.6693 -DE/DX = 0.0 ! ! D18 D(4,1,6,14) -103.4863 -DE/DX = 0.0 ! ! D19 D(1,4,11,8) -39.0781 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -162.5235 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 80.5985 -DE/DX = 0.0 ! ! D22 D(5,4,11,8) 87.5164 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -35.929 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -152.807 -DE/DX = 0.0 ! ! D25 D(15,4,11,8) -169.0988 -DE/DX = 0.0 ! ! D26 D(15,4,11,12) 67.4558 -DE/DX = 0.0 ! ! D27 D(15,4,11,13) -49.4222 -DE/DX = 0.0 ! ! D28 D(1,6,8,9) -162.5235 -DE/DX = 0.0 ! ! D29 D(1,6,8,10) 80.5985 -DE/DX = 0.0 ! ! D30 D(1,6,8,11) -39.0781 -DE/DX = 0.0 ! ! D31 D(7,6,8,9) 67.4558 -DE/DX = 0.0 ! ! D32 D(7,6,8,10) -49.4222 -DE/DX = 0.0 ! ! D33 D(7,6,8,11) -169.0988 -DE/DX = 0.0 ! ! D34 D(14,6,8,9) -35.929 -DE/DX = 0.0 ! ! D35 D(14,6,8,10) -152.807 -DE/DX = 0.0 ! ! D36 D(14,6,8,11) 87.5164 -DE/DX = 0.0 ! ! D37 D(6,8,11,4) 51.1581 -DE/DX = 0.0 ! ! D38 D(6,8,11,12) 174.8645 -DE/DX = 0.0 ! ! D39 D(6,8,11,13) -66.2232 -DE/DX = 0.0 ! ! D40 D(9,8,11,4) 174.8645 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -61.4291 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) 57.4832 -DE/DX = 0.0 ! ! D43 D(10,8,11,4) -66.2232 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) 57.4832 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 176.3956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.718228 2 17 0 -0.025183 2.072458 1.490898 3 17 0 0.025183 -2.072458 1.490898 4 15 0 -1.605933 -0.071372 -0.997001 5 1 0 -2.348458 1.086175 -1.316533 6 15 0 1.605933 0.071372 -0.997001 7 1 0 2.627309 1.041520 -1.050308 8 6 0 0.663388 0.392950 -2.578552 9 1 0 1.264593 0.142129 -3.457531 10 1 0 0.466613 1.470996 -2.610892 11 6 0 -0.663388 -0.392950 -2.578552 12 1 0 -1.264593 -0.142129 -3.457531 13 1 0 -0.466613 -1.470996 -2.610892 14 1 0 2.348458 -1.086175 -1.316533 15 1 0 -2.627309 -1.041520 -1.050308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.211953 0.000000 3 Cl 2.211953 4.145222 0.000000 4 P 2.350771 3.644779 3.585321 0.000000 5 H 3.291699 3.775186 4.846938 1.411864 0.000000 6 P 2.350771 3.585321 3.644779 3.215035 4.095013 7 H 3.333952 3.815269 4.788073 4.377409 4.983084 8 C 3.385742 4.455928 4.800621 2.804766 3.338334 9 H 4.365359 5.465953 5.561249 3.786781 4.304560 10 H 3.669413 4.174722 5.438346 3.046143 3.122191 11 C 3.385742 4.800621 4.455928 1.868985 2.572929 12 H 4.365359 5.561249 5.465953 2.485101 2.695806 13 H 3.669413 5.438346 4.174722 2.421083 3.428678 14 H 3.291699 4.846938 3.775186 4.095013 5.174952 15 H 3.333952 4.788073 3.815269 1.409695 2.162342 6 7 8 9 10 6 P 0.000000 7 H 1.409695 0.000000 8 C 1.868985 2.571606 0.000000 9 H 2.485101 2.908715 1.094059 0.000000 10 H 2.421083 2.699718 1.096334 1.766199 0.000000 11 C 2.804766 3.901528 1.542068 2.185413 2.179964 12 H 3.786781 4.726802 2.185413 2.545111 2.513175 13 H 3.046143 4.280247 2.179964 2.513175 3.086458 14 H 1.411864 2.162342 2.572929 2.695806 3.428678 15 H 4.377409 5.652440 3.901528 4.726802 4.280247 11 12 13 14 15 11 C 0.000000 12 H 1.094059 0.000000 13 H 1.096334 1.766199 0.000000 14 H 3.338334 4.304560 3.122191 0.000000 15 H 2.571606 2.908715 2.699718 4.983084 0.000000 Stoichiometry C2H8Cl2NiP2(3) Framework group C2[C2(Ni),X(C2H8Cl2P2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.000000 0.000000 0.780034 2 17 0 0.000000 2.072611 1.552704 3 17 0 0.000000 -2.072611 1.552704 4 15 0 -1.606681 -0.051853 -0.935195 5 1 0 -2.335087 1.114630 -1.254727 6 15 0 1.606681 0.051853 -0.935195 7 1 0 2.639770 1.009520 -0.988502 8 6 0 0.668114 0.384861 -2.516746 9 1 0 1.266227 0.126753 -3.395725 10 1 0 0.484452 1.465218 -2.549086 11 6 0 -0.668114 -0.384861 -2.516746 12 1 0 -1.266227 -0.126753 -3.395725 13 1 0 -0.484452 -1.465218 -2.549086 14 1 0 2.335087 -1.114630 -1.254727 15 1 0 -2.639770 -1.009520 -0.988502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9862223 0.7801766 0.6610497 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Beta Orbitals: Occupied (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) The electronic state is 3-B. Alpha occ. eigenvalues -- -299.90918-101.47139-101.47139 -77.13875 -77.13875 Alpha occ. eigenvalues -- -35.88567 -31.31125 -31.30955 -31.30746 -10.25431 Alpha occ. eigenvalues -- -10.25411 -9.38856 -9.38855 -7.14841 -7.14841 Alpha occ. eigenvalues -- -7.14503 -7.14501 -7.14489 -7.14487 -6.61317 Alpha occ. eigenvalues -- -6.61315 -4.77496 -4.77495 -4.77486 -4.77484 Alpha occ. eigenvalues -- -4.77151 -4.77150 -4.12333 -2.71610 -2.71214 Alpha occ. eigenvalues -- -2.70904 -0.83993 -0.74631 -0.74041 -0.73420 Alpha occ. eigenvalues -- -0.67346 -0.62207 -0.50930 -0.50914 -0.46528 Alpha occ. eigenvalues -- -0.43388 -0.41888 -0.41353 -0.40824 -0.39323 Alpha occ. eigenvalues -- -0.38951 -0.38772 -0.36663 -0.35524 -0.35031 Alpha occ. eigenvalues -- -0.30561 -0.29344 -0.28964 -0.25576 -0.25157 Alpha occ. eigenvalues -- -0.25011 -0.24540 Alpha virt. eigenvalues -- -0.03565 -0.01806 0.01021 0.01760 0.03074 Alpha virt. eigenvalues -- 0.05318 0.06242 0.06758 0.08925 0.09323 Alpha virt. eigenvalues -- 0.10253 0.11904 0.12340 0.13736 0.17297 Alpha virt. eigenvalues -- 0.19652 0.20202 0.21969 0.26472 0.28072 Alpha virt. eigenvalues -- 0.30805 0.31518 0.33302 0.34107 0.36149 Alpha virt. eigenvalues -- 0.43599 0.44208 0.44507 0.48700 0.50650 Alpha virt. eigenvalues -- 0.53665 0.54869 0.54937 0.56200 0.58738 Alpha virt. eigenvalues -- 0.58739 0.60660 0.63502 0.66985 0.67558 Alpha virt. eigenvalues -- 0.68856 0.69258 0.71625 0.74046 0.74276 Alpha virt. eigenvalues -- 0.75388 0.76862 0.77504 0.81460 0.84528 Alpha virt. eigenvalues -- 0.86570 0.87806 0.87815 0.90741 0.91780 Alpha virt. eigenvalues -- 0.93230 0.93432 0.94496 0.95249 0.96003 Alpha virt. eigenvalues -- 0.96859 0.98555 1.00394 1.02770 1.04489 Alpha virt. eigenvalues -- 1.06939 1.08862 1.13688 1.19600 1.22727 Alpha virt. eigenvalues -- 1.34050 1.47431 1.53475 1.55861 1.81191 Alpha virt. eigenvalues -- 1.82332 1.86380 1.91918 1.93017 1.95384 Alpha virt. eigenvalues -- 1.95428 2.01798 2.13164 2.18535 2.24462 Alpha virt. eigenvalues -- 2.26349 2.31016 2.31195 2.31470 2.31514 Alpha virt. eigenvalues -- 2.34390 2.37976 2.43246 2.54896 3.39580 Alpha virt. eigenvalues -- 3.41171 4.11343 4.32720 4.33907 4.35673 Alpha virt. eigenvalues -- 32.50065 Beta occ. eigenvalues -- -299.90862-101.47072-101.47072 -77.13824 -77.13824 Beta occ. eigenvalues -- -35.84534 -31.27746 -31.27656 -31.27518 -10.25433 Beta occ. eigenvalues -- -10.25413 -9.38793 -9.38792 -7.14733 -7.14732 Beta occ. eigenvalues -- -7.14418 -7.14416 -7.14400 -7.14398 -6.61253 Beta occ. eigenvalues -- -6.61251 -4.77449 -4.77448 -4.77442 -4.77440 Beta occ. eigenvalues -- -4.77045 -4.77044 -4.03350 -2.61999 -2.61805 Beta occ. eigenvalues -- -2.61412 -0.83951 -0.74137 -0.73604 -0.73263 Beta occ. eigenvalues -- -0.67083 -0.62048 -0.50850 -0.50815 -0.46442 Beta occ. eigenvalues -- -0.43229 -0.41176 -0.39668 -0.39258 -0.38552 Beta occ. eigenvalues -- -0.33809 -0.32916 -0.32278 -0.32168 -0.30965 Beta occ. eigenvalues -- -0.28379 -0.27283 -0.27015 -0.24477 -0.24117 Beta virt. eigenvalues -- -0.09541 -0.08598 -0.03054 -0.01451 0.01644 Beta virt. eigenvalues -- 0.02225 0.03350 0.05459 0.06793 0.06965 Beta virt. eigenvalues -- 0.09217 0.09443 0.10338 0.11944 0.12792 Beta virt. eigenvalues -- 0.13830 0.17488 0.20123 0.20879 0.22696 Beta virt. eigenvalues -- 0.27095 0.28148 0.30989 0.31675 0.33913 Beta virt. eigenvalues -- 0.34736 0.36592 0.43758 0.44458 0.44704 Beta virt. eigenvalues -- 0.48906 0.50814 0.53724 0.55026 0.55040 Beta virt. eigenvalues -- 0.56287 0.58923 0.58941 0.60914 0.63674 Beta virt. eigenvalues -- 0.67353 0.67734 0.69115 0.69436 0.71826 Beta virt. eigenvalues -- 0.74267 0.75059 0.75606 0.77087 0.77740 Beta virt. eigenvalues -- 0.82367 0.84580 0.86635 0.87938 0.88082 Beta virt. eigenvalues -- 0.90807 0.92036 0.93558 0.93828 0.94953 Beta virt. eigenvalues -- 0.95754 0.96291 0.97256 0.99025 1.00720 Beta virt. eigenvalues -- 1.03579 1.04755 1.07431 1.09236 1.13843 Beta virt. eigenvalues -- 1.20009 1.23231 1.35483 1.47468 1.53512 Beta virt. eigenvalues -- 1.55885 1.82745 1.84363 1.86949 1.93114 Beta virt. eigenvalues -- 1.95547 1.97130 2.00746 2.08706 2.13450 Beta virt. eigenvalues -- 2.18669 2.24575 2.26363 2.31453 2.33653 Beta virt. eigenvalues -- 2.33733 2.34392 2.38382 2.41475 2.47035 Beta virt. eigenvalues -- 2.54910 3.39780 3.41392 4.11349 4.32725 Beta virt. eigenvalues -- 4.34099 4.35859 32.54675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 26.680341 0.305208 0.305208 0.123036 0.002024 0.123036 2 Cl 0.305208 17.188169 -0.002504 -0.025627 -0.000320 -0.025682 3 Cl 0.305208 -0.002504 17.188169 -0.025682 0.000248 -0.025627 4 P 0.123036 -0.025627 -0.025682 14.047533 0.302205 -0.037832 5 H 0.002024 -0.000320 0.000248 0.302205 0.699473 0.001311 6 P 0.123036 -0.025682 -0.025627 -0.037832 0.001311 14.047533 7 H -0.001878 -0.000368 0.000204 0.001324 0.000005 0.308516 8 C -0.001416 -0.000093 0.000132 -0.057491 -0.001711 0.271280 9 H -0.002346 -0.000012 -0.000017 0.005771 -0.000042 -0.024780 10 H 0.006415 0.000005 -0.000013 -0.005345 0.001447 -0.038300 11 C -0.001416 0.000132 -0.000093 0.271280 -0.022470 -0.057491 12 H -0.002346 -0.000017 -0.000012 -0.024780 -0.004016 0.005771 13 H 0.006415 -0.000013 0.000005 -0.038300 0.001832 -0.005345 14 H 0.002024 0.000248 -0.000320 0.001311 -0.000004 0.302205 15 H -0.001878 0.000204 -0.000368 0.308516 -0.032617 0.001324 7 8 9 10 11 12 1 Ni -0.001878 -0.001416 -0.002346 0.006415 -0.001416 -0.002346 2 Cl -0.000368 -0.000093 -0.000012 0.000005 0.000132 -0.000017 3 Cl 0.000204 0.000132 -0.000017 -0.000013 -0.000093 -0.000012 4 P 0.001324 -0.057491 0.005771 -0.005345 0.271280 -0.024780 5 H 0.000005 -0.001711 -0.000042 0.001447 -0.022470 -0.004016 6 P 0.308516 0.271280 -0.024780 -0.038300 -0.057491 0.005771 7 H 0.690352 -0.019805 -0.000502 -0.002572 0.001975 -0.000045 8 C -0.019805 5.266962 0.367553 0.373822 0.345105 -0.029762 9 H -0.000502 0.367553 0.519488 -0.025290 -0.029762 -0.002561 10 H -0.002572 0.373822 -0.025290 0.510481 -0.031854 -0.004391 11 C 0.001975 0.345105 -0.029762 -0.031854 5.266962 0.367553 12 H -0.000045 -0.029762 -0.002561 -0.004391 0.367553 0.519488 13 H -0.000054 -0.031854 -0.004391 0.004181 0.373822 -0.025290 14 H -0.032617 -0.022470 -0.004016 0.001832 -0.001711 -0.000042 15 H -0.000001 0.001975 -0.000045 -0.000054 -0.019805 -0.000502 13 14 15 1 Ni 0.006415 0.002024 -0.001878 2 Cl -0.000013 0.000248 0.000204 3 Cl 0.000005 -0.000320 -0.000368 4 P -0.038300 0.001311 0.308516 5 H 0.001832 -0.000004 -0.032617 6 P -0.005345 0.302205 0.001324 7 H -0.000054 -0.032617 -0.000001 8 C -0.031854 -0.022470 0.001975 9 H -0.004391 -0.004016 -0.000045 10 H 0.004181 0.001832 -0.000054 11 C 0.373822 -0.001711 -0.019805 12 H -0.025290 -0.000042 -0.000502 13 H 0.510481 0.001447 -0.002572 14 H 0.001447 0.699473 0.000005 15 H -0.002572 0.000005 0.690352 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Ni 1.768489 -0.005758 -0.005758 -0.018422 -0.000138 -0.018422 2 Cl -0.005758 0.089311 -0.000240 -0.004098 0.000135 -0.004489 3 Cl -0.005758 -0.000240 0.089311 -0.004489 0.000016 -0.004098 4 P -0.018422 -0.004098 -0.004489 0.067134 0.004140 0.013327 5 H -0.000138 0.000135 0.000016 0.004140 -0.004819 -0.000298 6 P -0.018422 -0.004489 -0.004098 0.013327 -0.000298 0.067134 7 H -0.000328 0.000147 0.000018 -0.000124 -0.000003 0.003794 8 C 0.000714 0.000073 0.000048 -0.001290 0.000350 0.006956 9 H -0.000254 -0.000004 -0.000003 0.000349 0.000002 -0.002852 10 H -0.000077 -0.000019 0.000000 0.000431 -0.000050 0.000311 11 C 0.000714 0.000048 0.000073 0.006956 -0.000317 -0.001290 12 H -0.000254 -0.000003 -0.000004 -0.002852 -0.000300 0.000349 13 H -0.000077 0.000000 -0.000019 0.000311 0.000002 0.000431 14 H -0.000138 0.000016 0.000135 -0.000298 0.000000 0.004140 15 H -0.000328 0.000018 0.000147 0.003794 0.001923 -0.000124 7 8 9 10 11 12 1 Ni -0.000328 0.000714 -0.000254 -0.000077 0.000714 -0.000254 2 Cl 0.000147 0.000073 -0.000004 -0.000019 0.000048 -0.000003 3 Cl 0.000018 0.000048 -0.000003 0.000000 0.000073 -0.000004 4 P -0.000124 -0.001290 0.000349 0.000431 0.006956 -0.002852 5 H -0.000003 0.000350 0.000002 -0.000050 -0.000317 -0.000300 6 P 0.003794 0.006956 -0.002852 0.000311 -0.001290 0.000349 7 H -0.004499 0.000099 -0.000130 -0.000032 0.000036 0.000000 8 C 0.000099 -0.008245 0.001519 -0.000009 -0.001227 -0.000568 9 H -0.000130 0.001519 0.002600 0.000160 -0.000568 0.000182 10 H -0.000032 -0.000009 0.000160 -0.000315 -0.000397 0.000005 11 C 0.000036 -0.001227 -0.000568 -0.000397 -0.008245 0.001519 12 H 0.000000 -0.000568 0.000182 0.000005 0.001519 0.002600 13 H 0.000007 -0.000397 0.000005 -0.000001 -0.000009 0.000160 14 H 0.001923 -0.000317 -0.000300 0.000002 0.000350 0.000002 15 H 0.000000 0.000036 0.000000 0.000007 0.000099 -0.000130 13 14 15 1 Ni -0.000077 -0.000138 -0.000328 2 Cl 0.000000 0.000016 0.000018 3 Cl -0.000019 0.000135 0.000147 4 P 0.000311 -0.000298 0.003794 5 H 0.000002 0.000000 0.001923 6 P 0.000431 0.004140 -0.000124 7 H 0.000007 0.001923 0.000000 8 C -0.000397 -0.000317 0.000036 9 H 0.000005 -0.000300 0.000000 10 H -0.000001 0.000002 0.000007 11 C -0.000009 0.000350 0.000099 12 H 0.000160 0.000002 -0.000130 13 H -0.000315 -0.000050 -0.000032 14 H -0.000050 -0.004819 -0.000003 15 H -0.000032 -0.000003 -0.004499 Mulliken charges and spin densities: 1 2 1 Ni 0.457573 1.719961 2 Cl -0.439330 0.075135 3 Cl -0.439330 0.075135 4 P 0.154082 0.064867 5 H 0.052634 0.000644 6 P 0.154082 0.064867 7 H 0.055466 0.000908 8 C -0.462228 -0.002257 9 H 0.200952 0.000706 10 H 0.209637 0.000017 11 C -0.462228 -0.002257 12 H 0.200952 0.000706 13 H 0.209637 0.000017 14 H 0.052634 0.000644 15 H 0.055466 0.000908 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Ni 0.457573 1.719961 2 Cl -0.439330 0.075135 3 Cl -0.439330 0.075135 4 P 0.262182 0.066419 6 P 0.262182 0.066419 8 C -0.051639 -0.001535 11 C -0.051639 -0.001535 Electronic spatial extent (au): = 2006.2772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -9.6112 Tot= 9.6112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5046 YY= -96.2630 ZZ= -79.7468 XY= 0.6995 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6669 YY= -14.0916 ZZ= 2.4247 XY= 0.6995 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -18.5508 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4778 XZZ= 0.0000 YZZ= 0.0000 YYZ= -24.1391 XYZ= -0.6575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -580.0374 YYYY= -904.8052 ZZZZ= -1177.7801 XXXY= -13.6723 XXXZ= 0.0000 YYYX= -16.0782 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -240.6102 XXZZ= -294.8692 YYZZ= -373.3963 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.5636 N-N= 9.835006845436D+02 E-N=-9.564611641526D+03 KE= 3.184180892192D+03 Symmetry A KE= 1.983611832574D+03 Symmetry B KE= 1.200569059619D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Ni(61) 0.26186 -52.38946 -18.69386 -17.47524 2 Cl(35) 0.02645 5.79955 2.06942 1.93452 3 Cl(35) 0.02645 5.79955 2.06942 1.93452 4 P(31) 0.20143 182.40173 65.08547 60.84267 5 H(1) 0.00123 2.74254 0.97861 0.91481 6 P(31) 0.20143 182.40173 65.08547 60.84267 7 H(1) 0.00140 3.12776 1.11606 1.04331 8 C(13) -0.00047 -0.26361 -0.09406 -0.08793 9 H(1) 0.00072 1.60979 0.57441 0.53697 10 H(1) -0.00002 -0.05447 -0.01944 -0.01817 11 C(13) -0.00047 -0.26361 -0.09406 -0.08793 12 H(1) 0.00072 1.60979 0.57441 0.53697 13 H(1) -0.00002 -0.05447 -0.01944 -0.01817 14 H(1) 0.00123 2.74254 0.97861 0.91481 15 H(1) 0.00140 3.12776 1.11606 1.04331 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.040242 -0.207056 0.247298 2 Atom -0.047719 -0.193740 0.241459 3 Atom -0.047719 -0.193740 0.241459 4 Atom -0.038778 -0.095820 0.134598 5 Atom 0.002094 -0.003319 0.001225 6 Atom -0.038778 -0.095820 0.134598 7 Atom 0.005352 -0.004663 -0.000689 8 Atom -0.006103 -0.006299 0.012402 9 Atom -0.002108 -0.003756 0.005864 10 Atom -0.004679 -0.002996 0.007675 11 Atom -0.006103 -0.006299 0.012402 12 Atom -0.002108 -0.003756 0.005864 13 Atom -0.004679 -0.002996 0.007675 14 Atom 0.002094 -0.003319 0.001225 15 Atom 0.005352 -0.004663 -0.000689 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.039899 0.000000 0.000000 2 Atom -0.006653 0.009094 0.275175 3 Atom -0.006653 -0.009094 -0.275175 4 Atom 0.003368 0.106174 0.010843 5 Atom -0.005984 0.010470 -0.004452 6 Atom 0.003368 -0.106174 -0.010843 7 Atom 0.006659 -0.009425 -0.002844 8 Atom 0.001207 -0.005189 -0.002207 9 Atom -0.000051 -0.002402 -0.000308 10 Atom 0.000633 -0.001638 -0.005941 11 Atom 0.001207 0.005189 0.002207 12 Atom -0.000051 0.002402 0.000308 13 Atom 0.000633 0.001638 0.005941 14 Atom -0.005984 -0.010470 0.004452 15 Atom 0.006659 0.009425 0.002844 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.2161 10.322 3.683 3.443 -0.2212 0.9752 0.0000 1 Ni(61) Bbb -0.0312 1.490 0.532 0.497 0.9752 0.2212 0.0000 Bcc 0.2473 -11.811 -4.215 -3.940 0.0000 0.0000 1.0000 Baa -0.3273 -17.131 -6.113 -5.714 0.0356 0.8994 -0.4357 2 Cl(35) Bbb -0.0474 -2.482 -0.886 -0.828 0.9993 -0.0375 0.0042 Bcc 0.3747 19.613 6.998 6.542 0.0125 0.4355 0.9001 Baa -0.3273 -17.131 -6.113 -5.714 0.0356 0.8994 0.4357 3 Cl(35) Bbb -0.0474 -2.482 -0.886 -0.828 0.9993 -0.0375 -0.0042 Bcc 0.3747 19.613 6.998 6.542 -0.0125 -0.4355 0.9001 Baa -0.0966 -20.886 -7.453 -6.967 0.1733 0.9769 -0.1254 4 P(31) Bbb -0.0888 -19.200 -6.851 -6.404 0.8869 -0.2101 -0.4113 Bcc 0.1854 40.086 14.304 13.371 0.4281 0.0399 0.9028 Baa -0.0091 -4.850 -1.731 -1.618 0.7316 0.2784 -0.6224 5 H(1) Bbb -0.0060 -3.214 -1.147 -1.072 0.0563 0.8850 0.4621 Bcc 0.0151 8.065 2.878 2.690 0.6795 -0.3731 0.6318 Baa -0.0966 -20.886 -7.453 -6.967 0.1733 0.9769 0.1254 6 P(31) Bbb -0.0888 -19.200 -6.851 -6.404 0.8869 -0.2101 0.4113 Bcc 0.1854 40.086 14.304 13.371 -0.4281 -0.0399 0.9028 Baa -0.0089 -4.770 -1.702 -1.591 -0.6100 0.6310 -0.4793 7 H(1) Bbb -0.0059 -3.127 -1.116 -1.043 0.1724 0.6961 0.6969 Bcc 0.0148 7.897 2.818 2.634 0.7734 0.3425 -0.5334 Baa -0.0078 -1.043 -0.372 -0.348 0.8735 -0.4543 0.1750 8 C(13) Bbb -0.0063 -0.843 -0.301 -0.281 0.4152 0.8828 0.2196 Bcc 0.0141 1.885 0.673 0.629 -0.2543 -0.1192 0.9598 Baa -0.0038 -2.018 -0.720 -0.673 0.1182 0.9911 0.0611 9 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 0.9563 -0.1302 0.2617 Bcc 0.0065 3.489 1.245 1.164 -0.2673 -0.0275 0.9632 Baa -0.0057 -3.018 -1.077 -1.007 0.1127 0.9024 0.4160 10 H(1) Bbb -0.0049 -2.599 -0.927 -0.867 0.9870 -0.1500 0.0579 Bcc 0.0105 5.617 2.004 1.873 -0.1146 -0.4041 0.9075 Baa -0.0078 -1.043 -0.372 -0.348 0.8735 -0.4543 -0.1750 11 C(13) Bbb -0.0063 -0.843 -0.301 -0.281 0.4152 0.8828 -0.2196 Bcc 0.0141 1.885 0.673 0.629 0.2543 0.1192 0.9598 Baa -0.0038 -2.018 -0.720 -0.673 0.1182 0.9911 -0.0611 12 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 0.9563 -0.1302 -0.2617 Bcc 0.0065 3.489 1.245 1.164 0.2673 0.0275 0.9632 Baa -0.0057 -3.018 -1.077 -1.007 0.1127 0.9024 -0.4160 13 H(1) Bbb -0.0049 -2.599 -0.927 -0.867 0.9870 -0.1500 -0.0579 Bcc 0.0105 5.617 2.004 1.873 0.1146 0.4041 0.9075 Baa -0.0091 -4.850 -1.731 -1.618 0.7316 0.2784 0.6224 14 H(1) Bbb -0.0060 -3.214 -1.147 -1.072 0.0563 0.8850 -0.4621 Bcc 0.0151 8.065 2.878 2.690 0.6795 -0.3731 -0.6318 Baa -0.0089 -4.770 -1.702 -1.591 -0.6100 0.6310 0.4793 15 H(1) Bbb -0.0059 -3.127 -1.116 -1.043 -0.1724 -0.6961 0.6969 Bcc 0.0148 7.897 2.818 2.634 0.7734 0.3425 0.5334 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|UB3LYP|6-31G(d)|C2H8Cl2Ni1P2(3)|HC 3014|13-May-2016|0||# opt ub3lyp/6-31g(d) geom=connectivity scf=(conve r=9) int=ultrafine||tet_NiCl2DHpe_opt_3-21G||0,3|Ni,0.,0.,0.7182276444 |Cl,-0.0251834888,2.0724579975,1.4908980451|Cl,0.0251834888,-2.0724579 975,1.4908980451|P,-1.6059325525,-0.0713715825,-0.9970008206|H,-2.3484 581698,1.0861751817,-1.3165325943|P,1.6059325525,0.0713715825,-0.99700 08206|H,2.6273092109,1.0415203885,-1.0503079268|C,0.6633880862,0.39295 01586,-2.5785516368|H,1.2645934968,0.1421291223,-3.4575311957|H,0.4666 130297,1.4709957665,-2.610891693|C,-0.6633880862,-0.3929501586,-2.5785 516368|H,-1.2645934968,-0.1421291223,-3.4575311957|H,-0.4666130297,-1. 4709957665,-2.610891693|H,2.3484581698,-1.0861751817,-1.3165325943|H,- 2.6273092109,-1.0415203885,-1.0503079268||Version=EM64W-G09RevD.01|Sta te=3-B|HF=-3192.3695422|S2=2.005668|S2-1=0.|S2A=2.000019|RMSD=5.356e-0 10|RMSF=1.373e-005|Dipole=0.,0.,-3.7813198|Quadrupole=8.6585718,-10.46 12616,1.8026898,0.7525924,0.,0.|PG=C02 [C2(Ni1),X(C2H8Cl2P2)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 10 minutes 28.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 16:09:00 2016.