Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2304. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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=\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=(conver=9) ------------------------------------------------------------------- 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=-5/1,2,3; 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=-5/1,2,3; 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; --------------------- cis sq 321 optom phpe --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni 0.48412 -0.00013 -0.00023 Cl 1.87413 1.58892 -0.49777 Cl 1.87354 -1.58923 0.4982 P -0.96028 1.31806 0.53385 H -1.07428 1.33231 1.93818 H -0.91835 2.69347 0.24918 P -0.96074 -1.31779 -0.53439 H -1.07539 -1.33237 -1.93864 H -0.91919 -2.6931 -0.24921 C -2.66016 -0.77791 -0.00755 H -3.44669 -1.17547 -0.65524 H -2.82358 -1.16015 1.00744 C -2.66019 0.77848 0.00836 H -2.82475 1.16073 -1.00642 H -3.44602 1.17595 0.65697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.169 estimate D2E/DX2 ! ! R2 R(1,3) 2.1689 estimate D2E/DX2 ! ! R3 R(1,4) 2.0271 estimate D2E/DX2 ! ! R4 R(1,7) 2.0271 estimate D2E/DX2 ! ! R5 R(4,5) 1.409 estimate D2E/DX2 ! ! R6 R(4,6) 1.4052 estimate D2E/DX2 ! ! R7 R(4,13) 1.8593 estimate D2E/DX2 ! ! R8 R(7,8) 1.409 estimate D2E/DX2 ! ! R9 R(7,9) 1.4052 estimate D2E/DX2 ! ! R10 R(7,10) 1.8593 estimate D2E/DX2 ! ! R11 R(10,11) 1.0937 estimate D2E/DX2 ! ! R12 R(10,12) 1.0968 estimate D2E/DX2 ! ! R13 R(10,13) 1.5565 estimate D2E/DX2 ! ! R14 R(13,14) 1.0968 estimate D2E/DX2 ! ! R15 R(13,15) 1.0937 estimate D2E/DX2 ! ! A1 A(2,1,3) 100.3083 estimate D2E/DX2 ! ! A2 A(2,1,4) 92.3304 estimate D2E/DX2 ! ! A3 A(2,1,7) 150.7541 estimate D2E/DX2 ! ! A4 A(3,1,4) 150.734 estimate D2E/DX2 ! ! A5 A(3,1,7) 92.3446 estimate D2E/DX2 ! ! A6 A(4,1,7) 89.0972 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.0757 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.1848 estimate D2E/DX2 ! ! A9 A(1,4,13) 112.8476 estimate D2E/DX2 ! ! A10 A(5,4,6) 101.2112 estimate D2E/DX2 ! ! A11 A(5,4,13) 102.1603 estimate D2E/DX2 ! ! A12 A(6,4,13) 104.7195 estimate D2E/DX2 ! ! A13 A(1,7,8) 109.1077 estimate D2E/DX2 ! ! A14 A(1,7,9) 124.1693 estimate D2E/DX2 ! ! A15 A(1,7,10) 112.834 estimate D2E/DX2 ! ! A16 A(8,7,9) 101.2184 estimate D2E/DX2 ! ! A17 A(8,7,10) 102.1828 estimate D2E/DX2 ! ! A18 A(9,7,10) 104.6975 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.5787 estimate D2E/DX2 ! ! A20 A(7,10,12) 107.29 estimate D2E/DX2 ! ! A21 A(7,10,13) 107.0534 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.3121 estimate D2E/DX2 ! ! A23 A(11,10,13) 111.6861 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.8164 estimate D2E/DX2 ! ! A25 A(4,13,10) 107.0416 estimate D2E/DX2 ! ! A26 A(4,13,14) 107.309 estimate D2E/DX2 ! ! A27 A(4,13,15) 112.5715 estimate D2E/DX2 ! ! A28 A(10,13,14) 109.8184 estimate D2E/DX2 ! ! A29 A(10,13,15) 111.6832 estimate D2E/DX2 ! ! A30 A(14,13,15) 108.3138 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -105.9675 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 12.9509 estimate D2E/DX2 ! ! D3 D(2,1,4,13) 141.2294 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 10.0704 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 128.9888 estimate D2E/DX2 ! ! D6 D(3,1,4,13) -102.7327 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 103.2562 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -137.8254 estimate D2E/DX2 ! ! D9 D(7,1,4,13) -9.5469 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 10.0879 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 129.0357 estimate D2E/DX2 ! ! D12 D(2,1,7,10) -102.7542 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -105.9969 estimate D2E/DX2 ! ! D14 D(3,1,7,9) 12.9508 estimate D2E/DX2 ! ! D15 D(3,1,7,10) 141.1609 estimate D2E/DX2 ! ! D16 D(4,1,7,8) 103.2463 estimate D2E/DX2 ! ! D17 D(4,1,7,9) -137.8059 estimate D2E/DX2 ! ! D18 D(4,1,7,10) -9.5959 estimate D2E/DX2 ! ! D19 D(1,4,13,10) 29.5138 estimate D2E/DX2 ! ! D20 D(1,4,13,14) -88.3231 estimate D2E/DX2 ! ! D21 D(1,4,13,15) 152.6009 estimate D2E/DX2 ! ! D22 D(5,4,13,10) -87.4594 estimate D2E/DX2 ! ! D23 D(5,4,13,14) 154.7037 estimate D2E/DX2 ! ! D24 D(5,4,13,15) 35.6277 estimate D2E/DX2 ! ! D25 D(6,4,13,10) 167.3372 estimate D2E/DX2 ! ! D26 D(6,4,13,14) 49.5003 estimate D2E/DX2 ! ! D27 D(6,4,13,15) -69.5757 estimate D2E/DX2 ! ! D28 D(1,7,10,11) 152.6575 estimate D2E/DX2 ! ! D29 D(1,7,10,12) -88.2768 estimate D2E/DX2 ! ! D30 D(1,7,10,13) 29.554 estimate D2E/DX2 ! ! D31 D(8,7,10,11) 35.6398 estimate D2E/DX2 ! ! D32 D(8,7,10,12) 154.7054 estimate D2E/DX2 ! ! D33 D(8,7,10,13) -87.4637 estimate D2E/DX2 ! ! D34 D(9,7,10,11) -69.5723 estimate D2E/DX2 ! ! D35 D(9,7,10,12) 49.4934 estimate D2E/DX2 ! ! D36 D(9,7,10,13) 167.3242 estimate D2E/DX2 ! ! D37 D(7,10,13,4) -34.0603 estimate D2E/DX2 ! ! D38 D(7,10,13,14) 82.1232 estimate D2E/DX2 ! ! D39 D(7,10,13,15) -157.6961 estimate D2E/DX2 ! ! D40 D(11,10,13,4) -157.7149 estimate D2E/DX2 ! ! D41 D(11,10,13,14) -41.5314 estimate D2E/DX2 ! ! D42 D(11,10,13,15) 78.6494 estimate D2E/DX2 ! ! D43 D(12,10,13,4) 82.1061 estimate D2E/DX2 ! ! D44 D(12,10,13,14) -161.7104 estimate D2E/DX2 ! ! D45 D(12,10,13,15) -41.5297 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 0.484117 -0.000127 -0.000226 2 17 0 1.874126 1.588924 -0.497770 3 17 0 1.873544 -1.589231 0.498202 4 15 0 -0.960281 1.318058 0.533848 5 1 0 -1.074282 1.332307 1.938176 6 1 0 -0.918349 2.693469 0.249179 7 15 0 -0.960744 -1.317790 -0.534391 8 1 0 -1.075392 -1.332368 -1.938637 9 1 0 -0.919185 -2.693102 -0.249205 10 6 0 -2.660157 -0.777914 -0.007551 11 1 0 -3.446686 -1.175473 -0.655240 12 1 0 -2.823580 -1.160145 1.007443 13 6 0 -2.660186 0.778475 0.008363 14 1 0 -2.824750 1.160730 -1.006423 15 1 0 -3.446021 1.175948 0.656967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.169045 0.000000 3 Cl 2.168914 3.330560 0.000000 4 P 2.027099 3.028443 4.060069 0.000000 5 H 2.821594 3.833118 4.393016 1.409020 0.000000 6 H 3.047060 3.094490 5.118418 1.405187 2.174808 7 P 2.027114 4.060396 3.028715 2.844087 3.626223 8 H 2.822122 4.394280 3.834108 3.626457 4.704272 9 H 3.046861 5.118605 3.094589 4.087085 4.583951 10 C 3.239053 5.138284 4.633408 2.752415 3.279312 11 H 4.154719 5.998144 5.459530 3.716697 4.317762 12 H 3.647177 5.647255 4.744093 3.136505 3.184121 13 C 3.239280 4.633895 5.138159 1.859291 2.558515 14 H 3.648098 4.745684 5.648022 2.423516 3.429904 15 H 4.154641 5.459664 5.997432 2.492841 2.700202 6 7 8 9 10 6 H 0.000000 7 P 4.087295 0.000000 8 H 4.584601 1.408994 0.000000 9 H 5.409578 1.405184 2.174897 0.000000 10 C 3.892339 1.859309 2.558905 2.599486 0.000000 11 H 4.709477 2.492943 2.700881 2.975958 1.093701 12 H 4.365227 2.423275 3.430045 2.748789 1.096823 13 C 2.599844 2.752637 3.279945 3.892207 1.556470 14 H 2.749580 3.136940 3.185092 4.365384 2.187047 15 H 2.976287 3.716808 4.318413 4.709097 2.208335 11 12 13 14 15 11 H 0.000000 12 H 1.775672 0.000000 13 C 2.208362 2.187031 0.000000 14 H 2.442945 3.072803 1.096809 0.000000 15 H 2.692781 2.442866 1.093713 1.775690 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.484117 0.000127 0.000226 2 17 0 1.874126 -1.588924 0.497770 3 17 0 1.873544 1.589231 -0.498202 4 15 0 -0.960281 -1.318058 -0.533848 5 1 0 -1.074282 -1.332307 -1.938176 6 1 0 -0.918348 -2.693469 -0.249179 7 15 0 -0.960744 1.317790 0.534391 8 1 0 -1.075392 1.332368 1.938637 9 1 0 -0.919185 2.693102 0.249205 10 6 0 -2.660157 0.777913 0.007551 11 1 0 -3.446686 1.175472 0.655240 12 1 0 -2.823580 1.160144 -1.007443 13 6 0 -2.660186 -0.778476 -0.008363 14 1 0 -2.824750 -1.160731 1.006423 15 1 0 -3.446021 -1.175949 -0.656967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3730720 0.8803823 0.5937961 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1042.8134561451 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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. Keep R1 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.33401615 A.U. after 16 cycles NFock= 16 Conv=0.44D-09 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.87238-101.46843-101.46843 -77.14703 -77.14703 Alpha occ. eigenvalues -- -35.83078 -31.26847 -31.26691 -31.23933 -10.25208 Alpha occ. eigenvalues -- -10.25189 -9.38595 -9.38594 -7.14657 -7.14656 Alpha occ. eigenvalues -- -7.14224 -7.14223 -7.14107 -7.14107 -6.62137 Alpha occ. eigenvalues -- -6.62136 -4.78307 -4.78306 -4.78285 -4.78284 Alpha occ. eigenvalues -- -4.78026 -4.78025 -4.03465 -2.64005 -2.63752 Alpha occ. eigenvalues -- -2.58833 -0.84394 -0.74629 -0.73880 -0.72993 Alpha occ. eigenvalues -- -0.68261 -0.62425 -0.51679 -0.51458 -0.46730 Alpha occ. eigenvalues -- -0.44261 -0.41733 -0.40961 -0.39972 -0.39344 Alpha occ. eigenvalues -- -0.36802 -0.33113 -0.31951 -0.31809 -0.29339 Alpha occ. eigenvalues -- -0.29257 -0.26330 -0.25684 -0.24064 -0.23201 Alpha occ. eigenvalues -- -0.22137 Alpha virt. eigenvalues -- -0.08670 -0.03052 -0.02258 0.02290 0.03209 Alpha virt. eigenvalues -- 0.03886 0.04429 0.05745 0.08343 0.09021 Alpha virt. eigenvalues -- 0.10462 0.10799 0.11809 0.14367 0.14880 Alpha virt. eigenvalues -- 0.17352 0.20708 0.22378 0.25660 0.26656 Alpha virt. eigenvalues -- 0.28841 0.30248 0.32378 0.33810 0.43065 Alpha virt. eigenvalues -- 0.43194 0.43871 0.45671 0.45919 0.48932 Alpha virt. eigenvalues -- 0.52263 0.53174 0.54495 0.55752 0.56742 Alpha virt. eigenvalues -- 0.58204 0.59011 0.60801 0.64521 0.66859 Alpha virt. eigenvalues -- 0.67273 0.68507 0.69400 0.70888 0.73279 Alpha virt. eigenvalues -- 0.73524 0.77320 0.77720 0.82568 0.83445 Alpha virt. eigenvalues -- 0.84336 0.86348 0.86650 0.87780 0.90372 Alpha virt. eigenvalues -- 0.92641 0.94308 0.94321 0.95784 0.97526 Alpha virt. eigenvalues -- 0.98286 1.00457 1.00528 1.02706 1.03864 Alpha virt. eigenvalues -- 1.04744 1.14027 1.14916 1.15688 1.23222 Alpha virt. eigenvalues -- 1.25195 1.35652 1.47614 1.51340 1.55608 Alpha virt. eigenvalues -- 1.84765 1.91088 1.96011 1.97401 2.00271 Alpha virt. eigenvalues -- 2.00294 2.09118 2.10913 2.17498 2.20182 Alpha virt. eigenvalues -- 2.22719 2.29494 2.34628 2.37626 2.37651 Alpha virt. eigenvalues -- 2.43539 2.48782 2.52421 2.55505 2.57885 Alpha virt. eigenvalues -- 3.45862 3.48966 4.12144 4.33251 4.33851 Alpha virt. eigenvalues -- 4.35825 32.60959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.196825 0.219079 0.219131 0.132968 0.004538 -0.009132 2 Cl 0.219079 17.191125 -0.029108 -0.012529 -0.000754 -0.002038 3 Cl 0.219131 -0.029108 17.191080 -0.012611 0.000262 -0.000026 4 P 0.132968 -0.012529 -0.012611 14.010882 0.232551 0.286484 5 H 0.004538 -0.000754 0.000262 0.232551 0.787735 -0.043397 6 H -0.009132 -0.002038 -0.000026 0.286484 -0.043397 0.735602 7 P 0.132993 -0.012602 -0.012562 -0.012702 0.004073 -0.000130 8 H 0.004570 0.000262 -0.000749 0.004069 -0.000015 0.000076 9 H -0.009154 -0.000026 -0.002034 -0.000127 0.000076 -0.000006 10 C -0.015029 0.000151 0.001162 -0.071771 -0.003518 0.002541 11 H -0.001739 -0.000003 -0.000019 0.007137 -0.000085 -0.000028 12 H 0.003357 -0.000005 0.000004 -0.003138 0.001456 -0.000099 13 C -0.015027 0.001164 0.000151 0.241482 -0.024979 -0.026050 14 H 0.003356 0.000004 -0.000005 -0.034298 0.001821 -0.002475 15 H -0.001739 -0.000019 -0.000003 -0.020982 -0.002340 -0.000208 7 8 9 10 11 12 1 Ni 0.132993 0.004570 -0.009154 -0.015029 -0.001739 0.003357 2 Cl -0.012602 0.000262 -0.000026 0.000151 -0.000003 -0.000005 3 Cl -0.012562 -0.000749 -0.002034 0.001162 -0.000019 0.000004 4 P -0.012702 0.004069 -0.000127 -0.071771 0.007137 -0.003138 5 H 0.004073 -0.000015 0.000076 -0.003518 -0.000085 0.001456 6 H -0.000130 0.000076 -0.000006 0.002541 -0.000028 -0.000099 7 P 14.010709 0.232547 0.286470 0.241597 -0.020970 -0.034316 8 H 0.232547 0.787734 -0.043402 -0.024992 -0.002336 0.001818 9 H 0.286470 -0.043402 0.735648 -0.026034 -0.000208 -0.002474 10 C 0.241597 -0.024992 -0.026034 5.350448 0.364855 0.371554 11 H -0.020970 -0.002336 -0.000208 0.364855 0.513339 -0.024378 12 H -0.034316 0.001818 -0.002474 0.371554 -0.024378 0.513679 13 C -0.071774 -0.003513 0.002541 0.337188 -0.028916 -0.029086 14 H -0.003120 0.001452 -0.000099 -0.029097 -0.005829 0.003861 15 H 0.007134 -0.000085 -0.000028 -0.028922 -0.000481 -0.005830 13 14 15 1 Ni -0.015027 0.003356 -0.001739 2 Cl 0.001164 0.000004 -0.000019 3 Cl 0.000151 -0.000005 -0.000003 4 P 0.241482 -0.034298 -0.020982 5 H -0.024979 0.001821 -0.002340 6 H -0.026050 -0.002475 -0.000208 7 P -0.071774 -0.003120 0.007134 8 H -0.003513 0.001452 -0.000085 9 H 0.002541 -0.000099 -0.000028 10 C 0.337188 -0.029097 -0.028922 11 H -0.028916 -0.005829 -0.000481 12 H -0.029086 0.003861 -0.005830 13 C 5.350491 0.371555 0.364876 14 H 0.371555 0.513689 -0.024378 15 H 0.364876 -0.024378 0.513340 Mulliken charges: 1 1 Ni 0.135001 2 Cl -0.354701 3 Cl -0.354672 4 P 0.252586 5 H 0.042575 6 H 0.058887 7 P 0.252653 8 H 0.042562 9 H 0.058860 10 C -0.470133 11 H 0.199661 12 H 0.203596 13 C -0.470103 14 H 0.203563 15 H 0.199666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.135001 2 Cl -0.354701 3 Cl -0.354672 4 P 0.354048 7 P 0.354074 10 C -0.066876 13 C -0.066875 Electronic spatial extent (au): = 1888.4928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9541 Y= -0.0010 Z= 0.0010 Tot= 10.9541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7427 YY= -80.9917 ZZ= -77.9671 XY= 0.0006 XZ= 0.0010 YZ= 5.3428 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1755 YY= -0.4245 ZZ= 2.6001 XY= 0.0006 XZ= 0.0010 YZ= 5.3428 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.3234 YYY= -0.0071 ZZZ= 0.0073 XYY= -21.4848 XXY= 0.0054 XXZ= 0.0022 XZZ= -2.6595 YZZ= 0.0026 YYZ= 0.0050 XYZ= 2.7550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1393.0330 YYYY= -883.2977 ZZZZ= -222.7364 XXXY= 0.0111 XXXZ= 0.0024 YYYX= 0.0004 YYYZ= 9.9988 ZZZX= 0.0046 ZZZY= 4.9866 XXYY= -395.3320 XXZZ= -266.0784 YYZZ= -184.7198 XXYZ= 7.9667 YYXZ= 0.0012 ZZXY= 0.0028 N-N= 1.042813456145D+03 E-N=-9.684169306358D+03 KE= 3.184362483284D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.031124321 0.000014587 -0.000021991 2 17 0.005734018 0.005572531 0.003009825 3 17 0.005742460 -0.005590182 -0.003003555 4 15 -0.016565603 0.015419458 0.002014575 5 1 -0.000750666 0.002106339 0.002773874 6 1 -0.000237407 0.001376249 -0.000321453 7 15 -0.016574374 -0.015418797 -0.001962972 8 1 -0.000759520 -0.002098166 -0.002779373 9 1 -0.000230273 -0.001380910 0.000304647 10 6 -0.003480122 0.008265964 0.001247600 11 1 -0.000413289 -0.000605376 0.000633497 12 1 0.000149615 -0.000619817 -0.000894629 13 6 -0.003484832 -0.008269491 -0.001246529 14 1 0.000156164 0.000623338 0.000889145 15 1 -0.000410492 0.000604276 -0.000642661 ------------------------------------------------------------------- Cartesian Forces: Max 0.031124321 RMS 0.007219387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025767692 RMS 0.004521941 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 --- 0.00561 0.01847 0.03223 0.04722 0.05031 Eigenvalues --- 0.05289 0.05777 0.05865 0.07064 0.07121 Eigenvalues --- 0.07316 0.07359 0.07671 0.07996 0.09105 Eigenvalues --- 0.09872 0.10512 0.10546 0.11462 0.12074 Eigenvalues --- 0.13732 0.13857 0.14725 0.14730 0.20762 Eigenvalues --- 0.20827 0.21493 0.21589 0.21590 0.21766 Eigenvalues --- 0.21825 0.21825 0.21899 0.22914 0.26638 Eigenvalues --- 0.34036 0.34037 0.34387 0.34388 RFO step: Lambda=-9.33025849D-03 EMin= 5.60538096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04088335 RMS(Int)= 0.00061575 Iteration 2 RMS(Cart)= 0.00072333 RMS(Int)= 0.00015977 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00015977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09890 0.00707 0.00000 0.04513 0.04513 4.14403 R2 4.09865 0.00708 0.00000 0.04523 0.04523 4.14388 R3 3.83066 0.02577 0.00000 0.11760 0.11754 3.94820 R4 3.83069 0.02577 0.00000 0.11760 0.11754 3.94823 R5 2.66266 0.00285 0.00000 0.01264 0.01264 2.67530 R6 2.65542 0.00140 0.00000 0.00617 0.00617 2.66159 R7 3.51355 0.00468 0.00000 0.01954 0.01957 3.53312 R8 2.66261 0.00285 0.00000 0.01267 0.01267 2.67528 R9 2.65541 0.00141 0.00000 0.00618 0.00618 2.66159 R10 3.51359 0.00467 0.00000 0.01950 0.01954 3.53312 R11 2.06680 0.00014 0.00000 0.00040 0.00040 2.06720 R12 2.07269 -0.00063 0.00000 -0.00181 -0.00181 2.07088 R13 2.94130 -0.00257 0.00000 -0.01257 -0.01247 2.92884 R14 2.07267 -0.00063 0.00000 -0.00180 -0.00180 2.07087 R15 2.06682 0.00013 0.00000 0.00038 0.00038 2.06720 A1 1.75071 -0.00595 0.00000 -0.02552 -0.02586 1.72485 A2 1.61147 0.00319 0.00000 0.00583 0.00649 1.61796 A3 2.63116 0.00503 0.00000 0.03884 0.03861 2.66976 A4 2.63080 0.00503 0.00000 0.03886 0.03863 2.66943 A5 1.61172 0.00318 0.00000 0.00579 0.00645 1.61817 A6 1.55504 -0.00531 0.00000 -0.02409 -0.02338 1.53165 A7 1.90373 0.00174 0.00000 0.01656 0.01656 1.92029 A8 2.16743 -0.00039 0.00000 -0.00038 -0.00028 2.16715 A9 1.96956 -0.00048 0.00000 -0.00543 -0.00567 1.96389 A10 1.76647 -0.00095 0.00000 -0.01135 -0.01137 1.75510 A11 1.78303 -0.00213 0.00000 -0.00986 -0.00983 1.77321 A12 1.82770 0.00173 0.00000 0.00773 0.00792 1.83562 A13 1.90429 0.00173 0.00000 0.01645 0.01645 1.92074 A14 2.16716 -0.00039 0.00000 -0.00032 -0.00022 2.16694 A15 1.96933 -0.00047 0.00000 -0.00536 -0.00560 1.96372 A16 1.76659 -0.00095 0.00000 -0.01137 -0.01139 1.75520 A17 1.78343 -0.00214 0.00000 -0.01001 -0.00997 1.77345 A18 1.82732 0.00174 0.00000 0.00783 0.00801 1.83533 A19 1.96487 -0.00178 0.00000 -0.00526 -0.00526 1.95961 A20 1.87256 -0.00025 0.00000 -0.00175 -0.00171 1.87085 A21 1.86843 0.00298 0.00000 0.01022 0.00998 1.87842 A22 1.89040 0.00008 0.00000 -0.00714 -0.00719 1.88322 A23 1.94929 -0.00083 0.00000 -0.00269 -0.00256 1.94673 A24 1.91666 -0.00016 0.00000 0.00711 0.00711 1.92377 A25 1.86823 0.00299 0.00000 0.01029 0.01005 1.87828 A26 1.87290 -0.00026 0.00000 -0.00185 -0.00180 1.87109 A27 1.96474 -0.00178 0.00000 -0.00522 -0.00522 1.95952 A28 1.91669 -0.00016 0.00000 0.00709 0.00709 1.92378 A29 1.94924 -0.00084 0.00000 -0.00267 -0.00255 1.94669 A30 1.89043 0.00008 0.00000 -0.00715 -0.00720 1.88323 D1 -1.84948 0.00348 0.00000 0.02938 0.02933 -1.82015 D2 0.22604 0.00350 0.00000 0.02883 0.02885 0.25488 D3 2.46492 0.00529 0.00000 0.03441 0.03454 2.49945 D4 0.17576 0.00116 0.00000 0.01950 0.01958 0.19534 D5 2.25128 0.00118 0.00000 0.01896 0.01909 2.27037 D6 -1.79302 0.00297 0.00000 0.02454 0.02478 -1.76825 D7 1.80216 -0.00139 0.00000 -0.00843 -0.00851 1.79366 D8 -2.40551 -0.00138 0.00000 -0.00898 -0.00899 -2.41450 D9 -0.16662 0.00042 0.00000 -0.00340 -0.00330 -0.16993 D10 0.17607 0.00116 0.00000 0.01945 0.01952 0.19559 D11 2.25210 0.00116 0.00000 0.01881 0.01894 2.27104 D12 -1.79340 0.00298 0.00000 0.02469 0.02493 -1.76847 D13 -1.85000 0.00348 0.00000 0.02935 0.02931 -1.82069 D14 0.22603 0.00349 0.00000 0.02871 0.02873 0.25476 D15 2.46372 0.00531 0.00000 0.03459 0.03472 2.49844 D16 1.80199 -0.00139 0.00000 -0.00847 -0.00854 1.79344 D17 -2.40517 -0.00139 0.00000 -0.00911 -0.00912 -2.41429 D18 -0.16748 0.00043 0.00000 -0.00323 -0.00313 -0.17061 D19 0.51511 0.00052 0.00000 0.01891 0.01883 0.53395 D20 -1.54153 -0.00070 0.00000 0.00630 0.00625 -1.53528 D21 2.66339 0.00041 0.00000 0.01938 0.01928 2.68267 D22 -1.52645 -0.00007 0.00000 0.00764 0.00764 -1.51882 D23 2.70009 -0.00129 0.00000 -0.00497 -0.00494 2.69515 D24 0.62182 -0.00018 0.00000 0.00811 0.00808 0.62990 D25 2.92058 0.00115 0.00000 0.02083 0.02083 2.94142 D26 0.86394 -0.00007 0.00000 0.00822 0.00825 0.87220 D27 -1.21432 0.00104 0.00000 0.02130 0.02128 -1.19305 D28 2.66438 0.00040 0.00000 0.01916 0.01905 2.68343 D29 -1.54072 -0.00071 0.00000 0.00614 0.00609 -1.53463 D30 0.51581 0.00051 0.00000 0.01878 0.01870 0.53451 D31 0.62203 -0.00018 0.00000 0.00807 0.00804 0.63007 D32 2.70012 -0.00129 0.00000 -0.00495 -0.00492 2.69520 D33 -1.52653 -0.00007 0.00000 0.00769 0.00769 -1.51884 D34 -1.21427 0.00104 0.00000 0.02130 0.02128 -1.19299 D35 0.86382 -0.00007 0.00000 0.00828 0.00831 0.87214 D36 2.92036 0.00115 0.00000 0.02092 0.02092 2.94128 D37 -0.59446 -0.00214 0.00000 -0.02928 -0.02944 -0.62391 D38 1.43332 -0.00088 0.00000 -0.02211 -0.02219 1.41113 D39 -2.75232 -0.00143 0.00000 -0.02808 -0.02815 -2.78047 D40 -2.75264 -0.00142 0.00000 -0.02798 -0.02805 -2.78069 D41 -0.72486 -0.00016 0.00000 -0.02080 -0.02079 -0.74565 D42 1.37269 -0.00071 0.00000 -0.02678 -0.02676 1.34593 D43 1.43302 -0.00087 0.00000 -0.02202 -0.02210 1.41092 D44 -2.82238 0.00039 0.00000 -0.01485 -0.01485 -2.83723 D45 -0.72483 -0.00016 0.00000 -0.02082 -0.02081 -0.74564 Item Value Threshold Converged? Maximum Force 0.025768 0.000450 NO RMS Force 0.004522 0.000300 NO Maximum Displacement 0.161016 0.001800 NO RMS Displacement 0.041192 0.001200 NO Predicted change in Energy=-4.935835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.532304 -0.000118 -0.000223 2 17 0 1.959236 1.609304 -0.427494 3 17 0 1.958750 -1.609669 0.427778 4 15 0 -0.973443 1.343970 0.539510 5 1 0 -1.119071 1.368986 1.947488 6 1 0 -0.939933 2.723787 0.258933 7 15 0 -0.973927 -1.343708 -0.539902 8 1 0 -1.120273 -1.368900 -1.947792 9 1 0 -0.940720 -2.723461 -0.258975 10 6 0 -2.669604 -0.774663 0.004568 11 1 0 -3.465588 -1.179671 -0.627117 12 1 0 -2.825008 -1.148033 1.023077 13 6 0 -2.669600 0.775188 -0.003741 14 1 0 -2.825966 1.148576 -1.022090 15 1 0 -3.464983 1.180171 0.628715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.192928 0.000000 3 Cl 2.192849 3.330657 0.000000 4 P 2.089296 3.099372 4.163439 0.000000 5 H 2.897424 3.895416 4.544765 1.415710 0.000000 6 H 3.107137 3.180949 5.216293 1.408453 2.172279 7 P 2.089311 4.163696 3.099635 2.896333 3.683325 8 H 2.897861 4.545809 3.896368 3.683462 4.761221 9 H 3.106984 5.216416 3.181051 4.145196 4.652785 10 C 3.294262 5.224571 4.722076 2.766176 3.282426 11 H 4.215149 6.103028 5.542666 3.733707 4.316293 12 H 3.692749 5.709295 4.842709 3.142007 3.178072 13 C 3.294435 4.722440 5.224498 1.869648 2.562036 14 H 3.693466 4.843963 5.709951 2.430765 3.432268 15 H 4.215086 5.542733 6.102496 2.498511 2.697798 6 7 8 9 10 6 H 0.000000 7 P 4.145336 0.000000 8 H 4.653197 1.415699 0.000000 9 H 5.471813 1.408454 2.172367 0.000000 10 C 3.910960 1.869647 2.562275 2.618456 0.000000 11 H 4.732969 2.498577 2.698239 2.982244 1.093914 12 H 4.373604 2.430574 3.432341 2.770591 1.095863 13 C 2.618736 2.766314 3.282813 3.910846 1.549873 14 H 2.771178 3.142297 3.178679 4.373691 2.185709 15 H 2.982510 3.733764 4.316691 4.732678 2.200810 11 12 13 14 15 11 H 0.000000 12 H 1.770447 0.000000 13 C 2.200834 2.185700 0.000000 14 H 2.446601 3.075243 1.095857 0.000000 15 H 2.673195 2.446553 1.093913 1.770452 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.500492 0.000102 0.000210 2 17 0 1.927388 -1.596612 0.472872 3 17 0 1.926974 1.596843 -0.473238 4 15 0 -1.005302 -1.358694 -0.501207 5 1 0 -1.150958 -1.423578 -1.907908 6 1 0 -0.971825 -2.730010 -0.181657 7 15 0 -1.005692 1.358482 0.501641 8 1 0 -1.152010 1.423548 1.908255 9 1 0 -0.972452 2.729723 0.181743 10 6 0 -2.701395 0.774290 -0.026461 11 1 0 -3.497356 1.197051 0.593513 12 1 0 -2.856808 1.118664 -1.055134 13 6 0 -2.701433 -0.774704 0.025747 14 1 0 -2.857790 -1.119092 1.054266 15 1 0 -3.496839 -1.197417 -0.594970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3543042 0.8458378 0.5693344 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1025.6016206694 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004986 0.000002 0.000016 Ang= 0.57 deg. 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 ints in memory in canonical form, NReq=81119809. 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. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -3192.34037961 A.U. after 14 cycles NFock= 14 Conv=0.58D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.015520790 0.000010361 -0.000011610 2 17 -0.000461620 0.000869542 0.004295760 3 17 -0.000457567 -0.000879265 -0.004296042 4 15 -0.007124681 0.006454027 0.001376475 5 1 0.000294268 0.001160118 -0.000536756 6 1 -0.000469090 -0.000290340 -0.000868239 7 15 -0.007128483 -0.006460424 -0.001341882 8 1 0.000292030 -0.001154727 0.000535058 9 1 -0.000463040 0.000288476 0.000854995 10 6 -0.000378918 0.004334812 0.000027375 11 1 0.000040249 -0.000534220 0.000158307 12 1 0.000335189 -0.000190654 0.000000479 13 6 -0.000378070 -0.004336016 -0.000030571 14 1 0.000340901 0.000193014 -0.000002053 15 1 0.000038041 0.000535295 -0.000161297 ------------------------------------------------------------------- Cartesian Forces: Max 0.015520790 RMS 0.003375533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008528266 RMS 0.001879223 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.36D-03 DEPred=-4.94D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 5.0454D-01 7.1479D-01 Trust test= 1.29D+00 RLast= 2.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.01818 0.03215 0.04671 0.05014 Eigenvalues --- 0.05228 0.05639 0.05849 0.06445 0.07140 Eigenvalues --- 0.07172 0.07432 0.07463 0.07807 0.08699 Eigenvalues --- 0.09819 0.09986 0.10497 0.10525 0.12106 Eigenvalues --- 0.12311 0.13790 0.14727 0.15411 0.19270 Eigenvalues --- 0.20661 0.21488 0.21529 0.21590 0.21806 Eigenvalues --- 0.21825 0.21897 0.22341 0.23613 0.26639 Eigenvalues --- 0.34037 0.34045 0.34387 0.34388 RFO step: Lambda=-2.86034926D-03 EMin= 5.57310419D-03 Quartic linear search produced a step of 0.81264. Iteration 1 RMS(Cart)= 0.06791913 RMS(Int)= 0.00338584 Iteration 2 RMS(Cart)= 0.00311319 RMS(Int)= 0.00081634 Iteration 3 RMS(Cart)= 0.00001330 RMS(Int)= 0.00081625 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14403 -0.00050 0.03668 -0.02974 0.00693 4.15096 R2 4.14388 -0.00049 0.03676 -0.02970 0.00706 4.15095 R3 3.94820 0.00853 0.09551 0.01106 0.10597 4.05416 R4 3.94823 0.00853 0.09551 0.01105 0.10595 4.05418 R5 2.67530 -0.00054 0.01027 -0.01143 -0.00116 2.67414 R6 2.66159 -0.00012 0.00502 -0.00440 0.00061 2.66220 R7 3.53312 0.00056 0.01591 -0.00806 0.00823 3.54136 R8 2.67528 -0.00054 0.01030 -0.01143 -0.00114 2.67415 R9 2.66159 -0.00012 0.00502 -0.00441 0.00061 2.66220 R10 3.53312 0.00055 0.01588 -0.00804 0.00822 3.54134 R11 2.06720 0.00008 0.00033 0.00017 0.00050 2.06769 R12 2.07088 0.00002 -0.00147 0.00113 -0.00034 2.07054 R13 2.92884 -0.00107 -0.01013 -0.00805 -0.01743 2.91141 R14 2.07087 0.00002 -0.00146 0.00113 -0.00034 2.07053 R15 2.06720 0.00008 0.00031 0.00018 0.00049 2.06769 A1 1.72485 -0.00233 -0.02102 -0.00623 -0.02872 1.69613 A2 1.61796 -0.00034 0.00527 -0.01839 -0.00959 1.60837 A3 2.66976 0.00426 0.03137 0.04561 0.07601 2.74577 A4 2.66943 0.00426 0.03139 0.04564 0.07605 2.74548 A5 1.61817 -0.00034 0.00524 -0.01843 -0.00965 1.60852 A6 1.53165 -0.00071 -0.01900 0.00234 -0.01473 1.51692 A7 1.92029 0.00099 0.01346 0.00939 0.02277 1.94306 A8 2.16715 -0.00004 -0.00023 -0.00016 0.00038 2.16753 A9 1.96389 -0.00126 -0.00461 -0.01522 -0.02147 1.94242 A10 1.75510 -0.00042 -0.00924 -0.00055 -0.01002 1.74508 A11 1.77321 -0.00090 -0.00799 0.00519 -0.00243 1.77078 A12 1.83562 0.00151 0.00643 0.00423 0.01165 1.84727 A13 1.92074 0.00098 0.01337 0.00926 0.02255 1.94329 A14 2.16694 -0.00004 -0.00018 -0.00010 0.00050 2.16744 A15 1.96372 -0.00125 -0.00455 -0.01519 -0.02138 1.94234 A16 1.75520 -0.00042 -0.00926 -0.00058 -0.01006 1.74514 A17 1.77345 -0.00091 -0.00811 0.00510 -0.00264 1.77082 A18 1.83533 0.00151 0.00651 0.00433 0.01183 1.84716 A19 1.95961 -0.00124 -0.00427 -0.00174 -0.00618 1.95343 A20 1.87085 0.00001 -0.00139 -0.00278 -0.00335 1.86750 A21 1.87842 0.00142 0.00811 -0.00693 -0.00004 1.87837 A22 1.88322 0.00017 -0.00584 0.00142 -0.00469 1.87852 A23 1.94673 -0.00023 -0.00208 0.00703 0.00573 1.95245 A24 1.92377 -0.00012 0.00578 0.00275 0.00845 1.93222 A25 1.87828 0.00143 0.00817 -0.00690 0.00004 1.87831 A26 1.87109 0.00000 -0.00146 -0.00289 -0.00354 1.86756 A27 1.95952 -0.00124 -0.00424 -0.00168 -0.00609 1.95343 A28 1.92378 -0.00012 0.00576 0.00273 0.00842 1.93221 A29 1.94669 -0.00023 -0.00207 0.00708 0.00578 1.95248 A30 1.88323 0.00017 -0.00585 0.00141 -0.00472 1.87851 D1 -1.82015 0.00315 0.02384 0.03376 0.05722 -1.76292 D2 0.25488 0.00349 0.02344 0.04200 0.06544 0.32032 D3 2.49945 0.00437 0.02807 0.03040 0.05906 2.55852 D4 0.19534 0.00099 0.01591 0.02342 0.03951 0.23485 D5 2.27037 0.00133 0.01551 0.03166 0.04772 2.31809 D6 -1.76825 0.00221 0.02014 0.02006 0.04135 -1.72690 D7 1.79366 -0.00109 -0.00691 -0.01185 -0.01908 1.77458 D8 -2.41450 -0.00076 -0.00731 -0.00361 -0.01086 -2.42536 D9 -0.16993 0.00013 -0.00268 -0.01521 -0.01724 -0.18717 D10 0.19559 0.00099 0.01586 0.02338 0.03942 0.23500 D11 2.27104 0.00132 0.01539 0.03151 0.04745 2.31849 D12 -1.76847 0.00222 0.02026 0.02020 0.04160 -1.72687 D13 -1.82069 0.00315 0.02382 0.03377 0.05721 -1.76348 D14 0.25476 0.00348 0.02335 0.04190 0.06524 0.32001 D15 2.49844 0.00438 0.02821 0.03059 0.05939 2.55783 D16 1.79344 -0.00110 -0.00694 -0.01186 -0.01912 1.77432 D17 -2.41429 -0.00077 -0.00741 -0.00373 -0.01109 -2.42538 D18 -0.17061 0.00014 -0.00255 -0.01504 -0.01694 -0.18755 D19 0.53395 0.00034 0.01530 0.05037 0.06493 0.59887 D20 -1.53528 -0.00028 0.00508 0.05233 0.05690 -1.47837 D21 2.68267 0.00023 0.01567 0.05339 0.06829 2.75096 D22 -1.51882 0.00026 0.00621 0.04321 0.04930 -1.46952 D23 2.69515 -0.00035 -0.00402 0.04516 0.04128 2.73642 D24 0.62990 0.00016 0.00657 0.04623 0.05267 0.68257 D25 2.94142 0.00058 0.01693 0.04088 0.05762 2.99904 D26 0.87220 -0.00003 0.00671 0.04283 0.04960 0.92180 D27 -1.19305 0.00048 0.01729 0.04390 0.06099 -1.13206 D28 2.68343 0.00023 0.01548 0.05315 0.06786 2.75129 D29 -1.53463 -0.00028 0.00495 0.05213 0.05657 -1.47806 D30 0.53451 0.00033 0.01520 0.05024 0.06468 0.59920 D31 0.63007 0.00016 0.00653 0.04618 0.05258 0.68266 D32 2.69520 -0.00035 -0.00400 0.04516 0.04129 2.73648 D33 -1.51884 0.00026 0.00625 0.04327 0.04940 -1.46944 D34 -1.19299 0.00048 0.01729 0.04388 0.06097 -1.13202 D35 0.87214 -0.00003 0.00676 0.04286 0.04967 0.92181 D36 2.94128 0.00058 0.01700 0.04098 0.05779 2.99907 D37 -0.62391 -0.00152 -0.02392 -0.06375 -0.08872 -0.71262 D38 1.41113 -0.00077 -0.01803 -0.06967 -0.08836 1.32277 D39 -2.78047 -0.00079 -0.02288 -0.06147 -0.08482 -2.86529 D40 -2.78069 -0.00078 -0.02279 -0.06135 -0.08462 -2.86531 D41 -0.74565 -0.00003 -0.01690 -0.06727 -0.08427 -0.82992 D42 1.34593 -0.00005 -0.02175 -0.05907 -0.08073 1.26520 D43 1.41092 -0.00076 -0.01796 -0.06954 -0.08817 1.32275 D44 -2.83723 -0.00001 -0.01207 -0.07547 -0.08782 -2.92505 D45 -0.74564 -0.00003 -0.01691 -0.06727 -0.08428 -0.82992 Item Value Threshold Converged? Maximum Force 0.008528 0.000450 NO RMS Force 0.001879 0.000300 NO Maximum Displacement 0.316752 0.001800 NO RMS Displacement 0.068579 0.001200 NO Predicted change in Energy=-2.021917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.564515 -0.000101 -0.000216 2 17 0 2.017590 1.626558 -0.260189 3 17 0 2.017240 -1.626995 0.260160 4 15 0 -0.992554 1.369755 0.549009 5 1 0 -1.182547 1.397782 1.951013 6 1 0 -0.962491 2.752067 0.278888 7 15 0 -0.993051 -1.369532 -0.549122 8 1 0 -1.183809 -1.397478 -1.951026 9 1 0 -0.963188 -2.751841 -0.278965 10 6 0 -2.666712 -0.768936 0.042488 11 1 0 -3.485864 -1.208601 -0.534494 12 1 0 -2.777155 -1.100171 1.081045 13 6 0 -2.666666 0.769418 -0.041616 14 1 0 -2.777728 1.100653 -1.080107 15 1 0 -3.485407 1.209182 0.535867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.196596 0.000000 3 Cl 2.196586 3.294901 0.000000 4 P 2.145371 3.127573 4.257088 0.000000 5 H 2.968770 3.896489 4.716661 1.415096 0.000000 6 H 3.159759 3.230830 5.296728 1.408778 2.162987 7 P 2.145379 4.257229 3.127791 2.951201 3.734248 8 H 2.968999 4.717275 3.897273 3.734211 4.799935 9 H 3.159691 5.296770 3.230926 4.204041 4.715961 10 C 3.321710 5.269980 4.766870 2.762856 3.246518 11 H 4.260457 6.196885 5.575902 3.746798 4.275072 12 H 3.680494 5.676578 4.892608 3.093283 3.088589 13 C 3.321807 4.767045 5.269994 1.874005 2.562814 14 H 3.680816 4.893252 5.676979 2.431723 3.438106 15 H 4.260472 5.575920 6.196695 2.498054 2.709497 6 7 8 9 10 6 H 0.000000 7 P 4.204060 0.000000 8 H 4.715954 1.415098 0.000000 9 H 5.532107 1.408777 2.163044 0.000000 10 C 3.918893 1.873995 2.562842 2.633863 0.000000 11 H 4.766119 2.498045 2.709556 2.968296 1.094177 12 H 4.333151 2.431671 3.438109 2.805017 1.095680 13 C 2.633976 2.762908 3.246559 3.918857 1.540652 14 H 2.805195 3.093353 3.088646 4.333139 2.183554 15 H 2.968440 3.746840 4.275121 4.766051 2.196961 11 12 13 14 15 11 H 0.000000 12 H 1.767482 0.000000 13 C 2.196946 2.183561 0.000000 14 H 2.476248 3.084510 1.095680 0.000000 15 H 2.644115 2.476278 1.094173 1.767472 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.512765 0.000060 0.000171 2 17 0 1.965749 -1.597959 0.400431 3 17 0 1.965581 1.598067 -0.400686 4 15 0 -1.044432 -1.412229 -0.427841 5 1 0 -1.234519 -1.561971 -1.822094 6 1 0 -1.014444 -2.765840 -0.038620 7 15 0 -1.044673 1.412124 0.428089 8 1 0 -1.235337 1.561804 1.822272 9 1 0 -1.014735 2.765724 0.038829 10 6 0 -2.718413 0.762510 -0.108990 11 1 0 -3.537498 1.250710 0.427651 12 1 0 -2.828903 1.002248 -1.172396 13 6 0 -2.718465 -0.762717 0.108479 14 1 0 -2.829480 -1.002444 1.171833 15 1 0 -3.537273 -1.250941 -0.428553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3502249 0.8315566 0.5512348 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.4836850726 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007916 0.000000 0.000024 Ang= 0.91 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.34361250 A.U. after 14 cycles NFock= 14 Conv=0.60D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.003716241 0.000002804 0.000000936 2 17 -0.002821283 -0.000362525 0.003863667 3 17 -0.002822682 0.000360856 -0.003867095 4 15 0.000223554 -0.000877500 -0.000943385 5 1 0.000470894 0.000349806 -0.000617224 6 1 -0.000668059 -0.000812522 -0.001807869 7 15 0.000223818 0.000876416 0.000953086 8 1 0.000473069 -0.000349479 0.000617475 9 1 -0.000664972 0.000811938 0.001802495 10 6 0.000901759 -0.001042301 -0.001994845 11 1 -0.000127355 0.000135669 -0.000145146 12 1 0.000155360 0.000387988 0.000467862 13 6 0.000911418 0.001043112 0.001990543 14 1 0.000156888 -0.000387417 -0.000468015 15 1 -0.000128650 -0.000136845 0.000147515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003867095 RMS 0.001383681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003207745 RMS 0.001169507 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.23D-03 DEPred=-2.02D-03 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 8.4853D-01 1.3299D+00 Trust test= 1.60D+00 RLast= 4.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.01793 0.03080 0.03584 0.04794 Eigenvalues --- 0.05004 0.05187 0.05835 0.05883 0.07153 Eigenvalues --- 0.07190 0.07439 0.07500 0.07508 0.08529 Eigenvalues --- 0.09282 0.09690 0.10337 0.10399 0.12063 Eigenvalues --- 0.12189 0.13861 0.14727 0.15359 0.20362 Eigenvalues --- 0.20478 0.21481 0.21589 0.21614 0.21812 Eigenvalues --- 0.21825 0.21893 0.22515 0.25407 0.27180 Eigenvalues --- 0.34037 0.34057 0.34387 0.34389 RFO step: Lambda=-1.28213587D-03 EMin= 5.21587688D-03 Quartic linear search produced a step of 0.46297. Iteration 1 RMS(Cart)= 0.05022662 RMS(Int)= 0.00285804 Iteration 2 RMS(Cart)= 0.00250777 RMS(Int)= 0.00076985 Iteration 3 RMS(Cart)= 0.00001434 RMS(Int)= 0.00076976 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15096 -0.00259 0.00321 -0.01597 -0.01276 4.13821 R2 4.15095 -0.00259 0.00327 -0.01597 -0.01270 4.13825 R3 4.05416 -0.00238 0.04906 -0.00775 0.04055 4.09472 R4 4.05418 -0.00238 0.04905 -0.00776 0.04054 4.09472 R5 2.67414 -0.00067 -0.00054 -0.00145 -0.00198 2.67216 R6 2.66220 -0.00047 0.00028 -0.00183 -0.00155 2.66066 R7 3.54136 -0.00114 0.00381 -0.00508 -0.00076 3.54060 R8 2.67415 -0.00067 -0.00053 -0.00145 -0.00198 2.67217 R9 2.66220 -0.00047 0.00028 -0.00183 -0.00155 2.66066 R10 3.54134 -0.00114 0.00380 -0.00506 -0.00076 3.54058 R11 2.06769 0.00012 0.00023 0.00049 0.00072 2.06841 R12 2.07054 0.00031 -0.00016 0.00100 0.00084 2.07138 R13 2.91141 0.00107 -0.00807 0.00311 -0.00408 2.90733 R14 2.07053 0.00031 -0.00016 0.00100 0.00085 2.07138 R15 2.06769 0.00012 0.00023 0.00049 0.00072 2.06841 A1 1.69613 -0.00037 -0.01329 -0.00542 -0.02017 1.67596 A2 1.60837 -0.00156 -0.00444 -0.01161 -0.01245 1.59592 A3 2.74577 0.00320 0.03519 0.03345 0.06796 2.81373 A4 2.74548 0.00321 0.03521 0.03350 0.06803 2.81351 A5 1.60852 -0.00156 -0.00447 -0.01163 -0.01250 1.59602 A6 1.51692 0.00115 -0.00682 0.00364 -0.00146 1.51547 A7 1.94306 0.00032 0.01054 0.00368 0.01414 1.95721 A8 2.16753 -0.00003 0.00018 -0.00219 -0.00128 2.16626 A9 1.94242 -0.00059 -0.00994 -0.00311 -0.01473 1.92769 A10 1.74508 0.00030 -0.00464 0.00622 0.00133 1.74640 A11 1.77078 -0.00056 -0.00112 -0.00340 -0.00404 1.76674 A12 1.84727 0.00052 0.00540 -0.00079 0.00547 1.85274 A13 1.94329 0.00032 0.01044 0.00363 0.01399 1.95728 A14 2.16744 -0.00003 0.00023 -0.00217 -0.00119 2.16625 A15 1.94234 -0.00059 -0.00990 -0.00308 -0.01467 1.92767 A16 1.74514 0.00030 -0.00466 0.00620 0.00128 1.74642 A17 1.77082 -0.00056 -0.00122 -0.00342 -0.00416 1.76666 A18 1.84716 0.00052 0.00548 -0.00076 0.00559 1.85276 A19 1.95343 -0.00002 -0.00286 0.00524 0.00207 1.95550 A20 1.86750 0.00022 -0.00155 -0.00053 -0.00144 1.86606 A21 1.87837 -0.00003 -0.00002 -0.00146 -0.00206 1.87631 A22 1.87852 0.00016 -0.00217 0.00271 0.00042 1.87894 A23 1.95245 -0.00004 0.00265 0.00039 0.00358 1.95603 A24 1.93222 -0.00028 0.00391 -0.00655 -0.00285 1.92937 A25 1.87831 -0.00003 0.00002 -0.00143 -0.00199 1.87632 A26 1.86756 0.00021 -0.00164 -0.00055 -0.00155 1.86601 A27 1.95343 -0.00002 -0.00282 0.00523 0.00211 1.95554 A28 1.93221 -0.00028 0.00390 -0.00655 -0.00285 1.92936 A29 1.95248 -0.00004 0.00268 0.00036 0.00358 1.95605 A30 1.87851 0.00016 -0.00218 0.00273 0.00042 1.87893 D1 -1.76292 0.00234 0.02649 0.02821 0.05424 -1.70868 D2 0.32032 0.00307 0.03030 0.03919 0.06940 0.38973 D3 2.55852 0.00318 0.02734 0.03203 0.05969 2.61820 D4 0.23485 0.00079 0.01829 0.02001 0.03845 0.27330 D5 2.31809 0.00152 0.02209 0.03099 0.05361 2.37170 D6 -1.72690 0.00163 0.01914 0.02383 0.04389 -1.68301 D7 1.77458 -0.00091 -0.00883 -0.00577 -0.01492 1.75966 D8 -2.42536 -0.00018 -0.00503 0.00521 0.00024 -2.42512 D9 -0.18717 -0.00007 -0.00798 -0.00195 -0.00948 -0.19664 D10 0.23500 0.00079 0.01825 0.01999 0.03839 0.27339 D11 2.31849 0.00152 0.02197 0.03091 0.05340 2.37189 D12 -1.72687 0.00163 0.01926 0.02385 0.04403 -1.68284 D13 -1.76348 0.00234 0.02649 0.02826 0.05429 -1.70919 D14 0.32001 0.00307 0.03021 0.03918 0.06930 0.38931 D15 2.55783 0.00318 0.02750 0.03212 0.05993 2.61776 D16 1.77432 -0.00091 -0.00885 -0.00577 -0.01494 1.75938 D17 -2.42538 -0.00019 -0.00513 0.00515 0.00007 -2.42531 D18 -0.18755 -0.00007 -0.00784 -0.00191 -0.00930 -0.19685 D19 0.59887 -0.00007 0.03006 0.00521 0.03460 0.63347 D20 -1.47837 0.00016 0.02634 0.01394 0.03980 -1.43857 D21 2.75096 -0.00015 0.03162 0.00806 0.03907 2.79003 D22 -1.46952 0.00013 0.02283 0.00420 0.02689 -1.44262 D23 2.73642 0.00036 0.01911 0.01293 0.03210 2.76852 D24 0.68257 0.00005 0.02439 0.00704 0.03137 0.71394 D25 2.99904 -0.00015 0.02668 -0.00111 0.02534 3.02438 D26 0.92180 0.00009 0.02296 0.00762 0.03054 0.95234 D27 -1.13206 -0.00023 0.02824 0.00173 0.02982 -1.10224 D28 2.75129 -0.00015 0.03142 0.00803 0.03884 2.79013 D29 -1.47806 0.00016 0.02619 0.01391 0.03961 -1.43845 D30 0.59920 -0.00007 0.02995 0.00517 0.03443 0.63363 D31 0.68266 0.00005 0.02434 0.00707 0.03136 0.71401 D32 2.73648 0.00036 0.01911 0.01295 0.03213 2.76861 D33 -1.46944 0.00013 0.02287 0.00422 0.02695 -1.44249 D34 -1.13202 -0.00022 0.02823 0.00178 0.02986 -1.10216 D35 0.92181 0.00009 0.02300 0.00766 0.03062 0.95244 D36 2.99907 -0.00015 0.02675 -0.00108 0.02545 3.02452 D37 -0.71262 -0.00019 -0.04107 -0.00734 -0.04930 -0.76192 D38 1.32277 -0.00011 -0.04091 -0.01240 -0.05384 1.26893 D39 -2.86529 -0.00013 -0.03927 -0.01316 -0.05288 -2.91817 D40 -2.86531 -0.00013 -0.03918 -0.01316 -0.05279 -2.91810 D41 -0.82992 -0.00004 -0.03901 -0.01822 -0.05733 -0.88725 D42 1.26520 -0.00006 -0.03737 -0.01898 -0.05637 1.20883 D43 1.32275 -0.00011 -0.04082 -0.01240 -0.05376 1.26899 D44 -2.92505 -0.00003 -0.04066 -0.01745 -0.05831 -2.98335 D45 -0.82992 -0.00004 -0.03902 -0.01822 -0.05734 -0.88726 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.281578 0.001800 NO RMS Displacement 0.051413 0.001200 NO Predicted change in Energy=-9.201636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.571956 -0.000089 -0.000192 2 17 0 2.037045 1.623660 -0.111425 3 17 0 2.036741 -1.624135 0.111156 4 15 0 -1.001772 1.384134 0.549774 5 1 0 -1.219661 1.415649 1.946577 6 1 0 -0.971150 2.764561 0.274392 7 15 0 -1.002271 -1.383933 -0.549695 8 1 0 -1.220900 -1.415199 -1.946395 9 1 0 -0.971786 -2.764400 -0.274503 10 6 0 -2.660801 -0.766286 0.065243 11 1 0 -3.495580 -1.224623 -0.474318 12 1 0 -2.741726 -1.063399 1.117225 13 6 0 -2.660707 0.766741 -0.064350 14 1 0 -2.742035 1.063851 -1.116306 15 1 0 -3.495179 1.225229 0.475551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.189844 0.000000 3 Cl 2.189867 3.255412 0.000000 4 P 2.166832 3.119129 4.298213 0.000000 5 H 3.000687 3.858080 4.818010 1.414047 0.000000 6 H 3.178028 3.240331 5.323035 1.407960 2.162759 7 P 2.166834 4.298271 3.119297 2.978427 3.757166 8 H 3.000762 4.818296 3.858678 3.757012 4.813412 9 H 3.178019 5.323038 3.240397 4.229737 4.739985 10 C 3.322960 5.273785 4.775449 2.758887 3.221358 11 H 4.274241 6.233326 5.577541 3.751461 4.244005 12 H 3.655098 5.618409 4.915317 3.056118 3.024928 13 C 3.322990 4.775500 5.273814 1.873603 2.557641 14 H 3.655163 4.915565 5.618597 2.430415 3.438406 15 H 4.274263 5.577525 6.233282 2.499567 2.716277 6 7 8 9 10 6 H 0.000000 7 P 4.229668 0.000000 8 H 4.739690 1.414053 0.000000 9 H 5.556141 1.407959 2.162781 0.000000 10 C 3.919891 1.873595 2.557555 2.638306 0.000000 11 H 4.779844 2.499530 2.716155 2.963170 1.094557 12 H 4.300998 2.430446 3.438377 2.821879 1.096126 13 C 2.638302 2.758871 3.221180 3.919896 1.538495 14 H 2.821788 3.056055 3.024663 4.300921 2.179922 15 H 2.963230 3.751460 4.243822 4.779879 2.197879 11 12 13 14 15 11 H 0.000000 12 H 1.768417 0.000000 13 C 2.197867 2.179931 0.000000 14 H 2.493410 3.084454 1.096129 0.000000 15 H 2.627552 2.493443 1.094554 1.768411 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.514622 0.000033 0.000125 2 17 0 1.979580 -1.594187 0.328422 3 17 0 1.979538 1.594236 -0.328593 4 15 0 -1.059285 -1.445383 -0.358691 5 1 0 -1.277322 -1.664298 -1.738570 6 1 0 -1.028755 -2.776284 0.099698 7 15 0 -1.059427 1.445328 0.358819 8 1 0 -1.277908 1.664027 1.738668 9 1 0 -1.028849 2.776289 -0.099392 10 6 0 -2.718075 0.750813 -0.167387 11 1 0 -3.552758 1.277585 0.305762 12 1 0 -2.799083 0.903869 -1.249747 13 6 0 -2.718102 -0.750893 0.167046 14 1 0 -2.799347 -0.903934 1.249393 15 1 0 -3.552670 -1.277693 -0.306269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571386 0.8329984 0.5446539 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.8101801556 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005423 -0.000002 0.000013 Ang= 0.62 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.34505382 A.U. after 14 cycles NFock= 14 Conv=0.63D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000889564 -0.000002406 0.000006774 2 17 -0.002711608 0.000674079 0.003152560 3 17 -0.002716093 -0.000671275 -0.003155960 4 15 0.002576748 -0.004421960 -0.001493218 5 1 0.000636853 0.000403930 -0.000312398 6 1 -0.000691997 -0.000720281 -0.002093333 7 15 0.002577697 0.004424102 0.001488527 8 1 0.000640207 -0.000406166 0.000312723 9 1 -0.000690764 0.000719954 0.002093266 10 6 0.000829489 -0.002464347 -0.001447212 11 1 -0.000011244 0.000492038 -0.000186512 12 1 -0.000186423 0.000180245 0.000256414 13 6 0.000836061 0.002464945 0.001444417 14 1 -0.000187678 -0.000180659 -0.000255383 15 1 -0.000011684 -0.000492200 0.000189335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424102 RMS 0.001658748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005815289 RMS 0.001232776 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.44D-03 DEPred=-9.20D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 1.4270D+00 9.3134D-01 Trust test= 1.57D+00 RLast= 3.10D-01 DXMaxT set to 9.31D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.01587 0.01779 0.03320 0.04753 Eigenvalues --- 0.04994 0.05192 0.05847 0.05923 0.07087 Eigenvalues --- 0.07143 0.07255 0.07468 0.07480 0.08534 Eigenvalues --- 0.09111 0.09617 0.10218 0.10298 0.12023 Eigenvalues --- 0.12266 0.13922 0.14727 0.15504 0.20196 Eigenvalues --- 0.20890 0.21478 0.21589 0.21723 0.21825 Eigenvalues --- 0.21870 0.21892 0.22412 0.24563 0.26737 Eigenvalues --- 0.34037 0.34042 0.34388 0.34398 RFO step: Lambda=-1.38000340D-03 EMin= 5.30772532D-03 Quartic linear search produced a step of 1.00804. Iteration 1 RMS(Cart)= 0.05938645 RMS(Int)= 0.00635219 Iteration 2 RMS(Cart)= 0.00814567 RMS(Int)= 0.00145337 Iteration 3 RMS(Cart)= 0.00019064 RMS(Int)= 0.00144291 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00144291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13821 -0.00147 -0.01286 -0.00391 -0.01677 4.12143 R2 4.13825 -0.00148 -0.01280 -0.00395 -0.01675 4.12150 R3 4.09472 -0.00582 0.04088 -0.02386 0.01535 4.11007 R4 4.09472 -0.00582 0.04087 -0.02387 0.01533 4.11006 R5 2.67216 -0.00040 -0.00200 -0.00036 -0.00236 2.66980 R6 2.66066 -0.00031 -0.00156 -0.00086 -0.00241 2.65824 R7 3.54060 -0.00108 -0.00076 -0.00323 -0.00284 3.53776 R8 2.67217 -0.00040 -0.00199 -0.00036 -0.00235 2.66982 R9 2.66066 -0.00031 -0.00156 -0.00085 -0.00241 2.65824 R10 3.54058 -0.00108 -0.00076 -0.00322 -0.00283 3.53775 R11 2.06841 -0.00011 0.00072 -0.00068 0.00005 2.06846 R12 2.07138 0.00021 0.00085 0.00052 0.00137 2.07275 R13 2.90733 0.00154 -0.00411 0.00682 0.00463 2.91196 R14 2.07138 0.00021 0.00085 0.00052 0.00137 2.07276 R15 2.06841 -0.00010 0.00072 -0.00067 0.00005 2.06846 A1 1.67596 0.00036 -0.02033 -0.00419 -0.02765 1.64831 A2 1.59592 -0.00160 -0.01255 -0.01168 -0.01721 1.57871 A3 2.81373 0.00228 0.06851 0.03385 0.10165 2.91538 A4 2.81351 0.00229 0.06857 0.03392 0.10179 2.91529 A5 1.59602 -0.00160 -0.01260 -0.01170 -0.01725 1.57876 A6 1.51547 0.00145 -0.00147 0.00660 0.00908 1.52454 A7 1.95721 0.00004 0.01426 0.00374 0.01798 1.97519 A8 2.16626 -0.00008 -0.00129 -0.00531 -0.00538 2.16088 A9 1.92769 -0.00010 -0.01485 0.00197 -0.01611 1.91158 A10 1.74640 0.00044 0.00134 0.00719 0.00804 1.75444 A11 1.76674 -0.00021 -0.00408 -0.00282 -0.00575 1.76099 A12 1.85274 -0.00008 0.00552 -0.00431 0.00253 1.85527 A13 1.95728 0.00004 0.01410 0.00372 0.01779 1.97507 A14 2.16625 -0.00008 -0.00120 -0.00530 -0.00529 2.16096 A15 1.92767 -0.00010 -0.01479 0.00198 -0.01604 1.91163 A16 1.74642 0.00044 0.00130 0.00717 0.00798 1.75440 A17 1.76666 -0.00021 -0.00419 -0.00280 -0.00585 1.76081 A18 1.85276 -0.00008 0.00564 -0.00430 0.00267 1.85542 A19 1.95550 0.00051 0.00209 0.00328 0.00452 1.96002 A20 1.86606 0.00021 -0.00145 0.00247 0.00154 1.86760 A21 1.87631 -0.00064 -0.00208 0.00139 -0.00019 1.87612 A22 1.87894 0.00000 0.00042 -0.00016 0.00032 1.87926 A23 1.95603 -0.00003 0.00361 -0.00472 -0.00075 1.95528 A24 1.92937 -0.00003 -0.00287 -0.00198 -0.00551 1.92386 A25 1.87632 -0.00064 -0.00201 0.00140 -0.00011 1.87621 A26 1.86601 0.00021 -0.00156 0.00248 0.00145 1.86746 A27 1.95554 0.00051 0.00213 0.00326 0.00454 1.96008 A28 1.92936 -0.00003 -0.00288 -0.00198 -0.00551 1.92385 A29 1.95605 -0.00003 0.00360 -0.00473 -0.00076 1.95529 A30 1.87893 0.00000 0.00042 -0.00016 0.00032 1.87925 D1 -1.70868 0.00185 0.05468 0.03783 0.09141 -1.61728 D2 0.38973 0.00247 0.06996 0.04774 0.11730 0.50703 D3 2.61820 0.00215 0.06017 0.03798 0.09796 2.71616 D4 0.27330 0.00092 0.03876 0.03053 0.06951 0.34280 D5 2.37170 0.00154 0.05404 0.04044 0.09540 2.46710 D6 -1.68301 0.00122 0.04425 0.03068 0.07606 -1.60695 D7 1.75966 -0.00048 -0.01504 0.00321 -0.01230 1.74735 D8 -2.42512 0.00014 0.00024 0.01313 0.01359 -2.41153 D9 -0.19664 -0.00018 -0.00955 0.00336 -0.00575 -0.20240 D10 0.27339 0.00092 0.03870 0.03052 0.06943 0.34283 D11 2.37189 0.00154 0.05383 0.04038 0.09513 2.46702 D12 -1.68284 0.00121 0.04439 0.03065 0.07617 -1.60667 D13 -1.70919 0.00186 0.05472 0.03791 0.09153 -1.61766 D14 0.38931 0.00248 0.06986 0.04777 0.11723 0.50654 D15 2.61776 0.00215 0.06041 0.03804 0.09827 2.71603 D16 1.75938 -0.00048 -0.01506 0.00322 -0.01231 1.74707 D17 -2.42531 0.00014 0.00007 0.01309 0.01338 -2.41192 D18 -0.19685 -0.00018 -0.00937 0.00336 -0.00558 -0.20243 D19 0.63347 -0.00007 0.03487 -0.01361 0.02032 0.65379 D20 -1.43857 0.00019 0.04012 -0.01333 0.02606 -1.41251 D21 2.79003 -0.00022 0.03939 -0.01648 0.02223 2.81226 D22 -1.44262 0.00005 0.02711 -0.01726 0.00962 -1.43301 D23 2.76852 0.00030 0.03235 -0.01698 0.01536 2.78388 D24 0.71394 -0.00011 0.03162 -0.02013 0.01152 0.72546 D25 3.02438 -0.00033 0.02554 -0.02283 0.00227 3.02665 D26 0.95234 -0.00008 0.03079 -0.02255 0.00801 0.96035 D27 -1.10224 -0.00049 0.03006 -0.02570 0.00418 -1.09806 D28 2.79013 -0.00022 0.03915 -0.01646 0.02201 2.81215 D29 -1.43845 0.00019 0.03993 -0.01331 0.02589 -1.41256 D30 0.63363 -0.00006 0.03471 -0.01361 0.02015 0.65378 D31 0.71401 -0.00011 0.03161 -0.02009 0.01155 0.72556 D32 2.76861 0.00030 0.03239 -0.01694 0.01542 2.78403 D33 -1.44249 0.00005 0.02717 -0.01725 0.00969 -1.43280 D34 -1.10216 -0.00049 0.03010 -0.02566 0.00426 -1.09791 D35 0.95244 -0.00008 0.03087 -0.02251 0.00813 0.96057 D36 3.02452 -0.00033 0.02565 -0.02281 0.00240 3.02691 D37 -0.76192 0.00034 -0.04969 0.01749 -0.03342 -0.79534 D38 1.26893 0.00021 -0.05428 0.02020 -0.03471 1.23422 D39 -2.91817 0.00017 -0.05330 0.01548 -0.03857 -2.95674 D40 -2.91810 0.00017 -0.05321 0.01545 -0.03850 -2.95660 D41 -0.88725 0.00004 -0.05779 0.01816 -0.03978 -0.92704 D42 1.20883 0.00000 -0.05682 0.01344 -0.04364 1.16519 D43 1.26899 0.00021 -0.05419 0.02017 -0.03465 1.23434 D44 -2.98335 0.00008 -0.05877 0.02288 -0.03593 -3.01928 D45 -0.88726 0.00004 -0.05780 0.01816 -0.03979 -0.92705 Item Value Threshold Converged? Maximum Force 0.005815 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.403179 0.001800 NO RMS Displacement 0.066414 0.001200 NO Predicted change in Energy=-1.212561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.566152 -0.000087 -0.000134 2 17 0 2.047578 1.597299 0.101627 3 17 0 2.047273 -1.597787 -0.102198 4 15 0 -1.006675 1.400458 0.543114 5 1 0 -1.250930 1.449994 1.933756 6 1 0 -0.971276 2.773516 0.239447 7 15 0 -1.007171 -1.400286 -0.542814 8 1 0 -1.252074 -1.449384 -1.933367 9 1 0 -0.971847 -2.773449 -0.239612 10 6 0 -2.653161 -0.765724 0.083918 11 1 0 -3.500555 -1.234242 -0.426496 12 1 0 -2.715973 -1.031470 1.146234 13 6 0 -2.653000 0.766152 -0.083008 14 1 0 -2.715993 1.031897 -1.145318 15 1 0 -3.500174 1.234874 0.427584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.180968 0.000000 3 Cl 2.181005 3.201581 0.000000 4 P 2.174955 3.092268 4.328105 0.000000 5 H 3.023980 3.776050 4.930742 1.412799 0.000000 6 H 3.180245 3.242833 5.323218 1.406682 2.168086 7 P 2.174949 4.328084 3.092374 3.003898 3.783770 8 H 3.023872 4.930637 3.776360 3.783488 4.833326 9 H 3.180303 5.323233 3.242861 4.246807 4.758034 10 C 3.310173 5.261288 4.777138 2.759370 3.208981 11 H 4.271187 6.251266 5.569177 3.755160 4.223356 12 H 3.626328 5.540131 4.956592 3.033105 2.987341 13 C 3.310126 4.777064 5.261288 1.872101 2.549662 14 H 3.626143 4.956427 5.540040 2.430722 3.435391 15 H 4.271192 5.569125 6.251304 2.501660 2.715498 6 7 8 9 10 6 H 0.000000 7 P 4.246627 0.000000 8 H 4.757400 1.412808 0.000000 9 H 5.567613 1.406683 2.168060 0.000000 10 C 3.921625 1.872097 2.549486 2.638645 0.000000 11 H 4.785693 2.501613 2.715256 2.966218 1.094582 12 H 4.283007 2.430826 3.435345 2.827903 1.096851 13 C 2.638500 2.759281 3.208587 3.921680 1.540944 14 H 2.827516 3.032919 2.986777 4.282873 2.178626 15 H 2.966165 3.755104 4.222948 4.785837 2.199529 11 12 13 14 15 11 H 0.000000 12 H 1.769228 0.000000 13 C 2.199525 2.178634 0.000000 14 H 2.503523 3.083617 1.096855 0.000000 15 H 2.612659 2.503547 1.094581 1.769226 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.507748 0.000010 0.000045 2 17 0 1.988995 -1.586063 0.216615 3 17 0 1.989048 1.586063 -0.216670 4 15 0 -1.065305 -1.480201 -0.254730 5 1 0 -1.309775 -1.804263 -1.607955 6 1 0 -1.030002 -2.765873 0.314968 7 15 0 -1.065349 1.480179 0.254734 8 1 0 -1.310037 1.803858 1.608021 9 1 0 -1.029930 2.766037 -0.314538 10 6 0 -2.711500 0.734233 -0.233631 11 1 0 -3.558768 1.294706 0.173941 12 1 0 -2.774444 0.784234 -1.327532 13 6 0 -2.711471 -0.734197 0.233509 14 1 0 -2.774330 -0.784180 1.327420 15 1 0 -3.558769 -1.294684 -0.173980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3702126 0.8411171 0.5408383 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.0415064059 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006201 -0.000003 0.000011 Ang= 0.71 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.34678200 A.U. after 14 cycles NFock= 14 Conv=0.45D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002490778 -0.000005291 0.000010120 2 17 -0.002299448 0.002875972 0.002556322 3 17 -0.002306086 -0.002870525 -0.002558133 4 15 0.003144971 -0.007694551 -0.001320360 5 1 0.000958481 0.000891917 0.000070636 6 1 -0.000660846 -0.000501262 -0.002069642 7 15 0.003146326 0.007698657 0.001302032 8 1 0.000961646 -0.000895882 -0.000070457 9 1 -0.000662333 0.000501574 0.002075747 10 6 0.000397634 -0.001566702 -0.000206918 11 1 0.000052450 0.000503430 -0.000289949 12 1 -0.000344374 -0.000071539 -0.000154645 13 6 0.000397232 0.001566475 0.000207369 14 1 -0.000347995 0.000070334 0.000155967 15 1 0.000053121 -0.000502607 0.000291911 ------------------------------------------------------------------- Cartesian Forces: Max 0.007698657 RMS 0.002148978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007509417 RMS 0.001278643 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.73D-03 DEPred=-1.21D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.5663D+00 1.1442D+00 Trust test= 1.43D+00 RLast= 3.81D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.00865 0.01762 0.03379 0.04759 Eigenvalues --- 0.04978 0.05195 0.05867 0.05986 0.06789 Eigenvalues --- 0.07111 0.07245 0.07452 0.07460 0.08355 Eigenvalues --- 0.09217 0.09570 0.10103 0.10170 0.11985 Eigenvalues --- 0.12343 0.14025 0.14727 0.15931 0.20086 Eigenvalues --- 0.20157 0.21338 0.21477 0.21589 0.21784 Eigenvalues --- 0.21825 0.21892 0.22069 0.23126 0.26550 Eigenvalues --- 0.34037 0.34056 0.34388 0.34396 RFO step: Lambda=-1.37324399D-03 EMin= 5.95271832D-03 Quartic linear search produced a step of 0.73989. Iteration 1 RMS(Cart)= 0.04911031 RMS(Int)= 0.00775787 Iteration 2 RMS(Cart)= 0.01108583 RMS(Int)= 0.00174488 Iteration 3 RMS(Cart)= 0.00044902 RMS(Int)= 0.00167173 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00167173 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12143 0.00066 -0.01241 0.00817 -0.00424 4.11720 R2 4.12150 0.00066 -0.01239 0.00812 -0.00427 4.11723 R3 4.11007 -0.00751 0.01136 -0.03930 -0.02991 4.08015 R4 4.11006 -0.00751 0.01135 -0.03930 -0.02993 4.08013 R5 2.66980 -0.00006 -0.00175 0.00007 -0.00167 2.66813 R6 2.65824 -0.00006 -0.00179 -0.00027 -0.00206 2.65619 R7 3.53776 -0.00051 -0.00210 -0.00135 -0.00205 3.53571 R8 2.66982 -0.00007 -0.00174 0.00007 -0.00168 2.66814 R9 2.65824 -0.00006 -0.00178 -0.00027 -0.00205 2.65619 R10 3.53775 -0.00051 -0.00209 -0.00135 -0.00205 3.53570 R11 2.06846 -0.00012 0.00003 -0.00022 -0.00019 2.06827 R12 2.07275 -0.00011 0.00101 -0.00055 0.00046 2.07321 R13 2.91196 0.00042 0.00342 0.00187 0.00742 2.91939 R14 2.07276 -0.00011 0.00102 -0.00056 0.00046 2.07321 R15 2.06846 -0.00012 0.00004 -0.00022 -0.00018 2.06828 A1 1.64831 0.00115 -0.02046 0.00181 -0.02304 1.62528 A2 1.57871 -0.00146 -0.01273 -0.00991 -0.01489 1.56382 A3 2.91538 0.00076 0.07521 0.02057 0.09559 3.01097 A4 2.91529 0.00076 0.07531 0.02064 0.09576 3.01105 A5 1.57876 -0.00146 -0.01277 -0.00991 -0.01489 1.56387 A6 1.52454 0.00144 0.00672 0.00922 0.02112 1.54566 A7 1.97519 -0.00012 0.01330 0.00437 0.01779 1.99298 A8 2.16088 -0.00012 -0.00398 -0.00778 -0.01048 2.15040 A9 1.91158 0.00017 -0.01192 0.00378 -0.01202 1.89955 A10 1.75444 0.00030 0.00595 0.00502 0.01045 1.76489 A11 1.76099 0.00046 -0.00425 0.00395 0.00130 1.76228 A12 1.85527 -0.00058 0.00187 -0.00747 -0.00446 1.85081 A13 1.97507 -0.00011 0.01316 0.00439 0.01767 1.99274 A14 2.16096 -0.00013 -0.00391 -0.00780 -0.01042 2.15054 A15 1.91163 0.00016 -0.01187 0.00376 -0.01199 1.89964 A16 1.75440 0.00030 0.00591 0.00502 0.01040 1.76481 A17 1.76081 0.00047 -0.00432 0.00401 0.00129 1.76210 A18 1.85542 -0.00058 0.00197 -0.00750 -0.00438 1.85105 A19 1.96002 0.00068 0.00335 0.00110 0.00341 1.96344 A20 1.86760 0.00011 0.00114 0.00198 0.00341 1.87101 A21 1.87612 -0.00091 -0.00014 0.00205 0.00313 1.87925 A22 1.87926 -0.00012 0.00024 0.00015 0.00053 1.87978 A23 1.95528 0.00006 -0.00055 -0.00409 -0.00449 1.95079 A24 1.92386 0.00019 -0.00407 -0.00096 -0.00591 1.91796 A25 1.87621 -0.00091 -0.00008 0.00203 0.00317 1.87938 A26 1.86746 0.00011 0.00107 0.00203 0.00340 1.87086 A27 1.96008 0.00067 0.00336 0.00107 0.00340 1.96348 A28 1.92385 0.00019 -0.00408 -0.00096 -0.00591 1.91794 A29 1.95529 0.00006 -0.00057 -0.00410 -0.00451 1.95078 A30 1.87925 -0.00012 0.00024 0.00014 0.00053 1.87977 D1 -1.61728 0.00121 0.06763 0.03596 0.10199 -1.51529 D2 0.50703 0.00143 0.08679 0.04102 0.12697 0.63400 D3 2.71616 0.00062 0.07248 0.02646 0.09797 2.81413 D4 0.34280 0.00124 0.05143 0.03505 0.08655 0.42936 D5 2.46710 0.00146 0.07059 0.04011 0.11154 2.57864 D6 -1.60695 0.00064 0.05627 0.02555 0.08253 -1.52442 D7 1.74735 0.00043 -0.00910 0.01491 0.00558 1.75293 D8 -2.41153 0.00065 0.01006 0.01996 0.03056 -2.38097 D9 -0.20240 -0.00017 -0.00426 0.00540 0.00155 -0.20084 D10 0.34283 0.00124 0.05137 0.03505 0.08650 0.42932 D11 2.46702 0.00147 0.07038 0.04011 0.11134 2.57836 D12 -1.60667 0.00064 0.05636 0.02547 0.08253 -1.52414 D13 -1.61766 0.00122 0.06772 0.03604 0.10216 -1.51550 D14 0.50654 0.00144 0.08674 0.04111 0.12701 0.63354 D15 2.71603 0.00061 0.07271 0.02646 0.09819 2.81422 D16 1.74707 0.00043 -0.00911 0.01492 0.00559 1.75265 D17 -2.41192 0.00066 0.00990 0.01999 0.03043 -2.38150 D18 -0.20243 -0.00017 -0.00413 0.00534 0.00162 -0.20081 D19 0.65379 0.00004 0.01503 -0.01977 -0.00572 0.64807 D20 -1.41251 0.00023 0.01928 -0.02077 -0.00224 -1.41475 D21 2.81226 -0.00008 0.01644 -0.02282 -0.00696 2.80530 D22 -1.43301 -0.00014 0.00711 -0.02840 -0.02158 -1.45459 D23 2.78388 0.00005 0.01136 -0.02940 -0.01810 2.76578 D24 0.72546 -0.00026 0.00853 -0.03144 -0.02281 0.70265 D25 3.02665 -0.00047 0.00168 -0.03315 -0.03205 2.99460 D26 0.96035 -0.00028 0.00593 -0.03415 -0.02857 0.93178 D27 -1.09806 -0.00059 0.00309 -0.03619 -0.03329 -1.13135 D28 2.81215 -0.00008 0.01629 -0.02273 -0.00702 2.80512 D29 -1.41256 0.00023 0.01915 -0.02069 -0.00229 -1.41485 D30 0.65378 0.00004 0.01491 -0.01972 -0.00578 0.64800 D31 0.72556 -0.00026 0.00854 -0.03141 -0.02276 0.70280 D32 2.78403 0.00005 0.01141 -0.02937 -0.01802 2.76601 D33 -1.43280 -0.00014 0.00717 -0.02840 -0.02152 -1.45433 D34 -1.09791 -0.00059 0.00315 -0.03617 -0.03321 -1.13111 D35 0.96057 -0.00028 0.00602 -0.03414 -0.02847 0.93210 D36 3.02691 -0.00047 0.00177 -0.03316 -0.03197 2.99494 D37 -0.79534 0.00062 -0.02473 0.02708 0.00125 -0.79409 D38 1.23422 0.00035 -0.02568 0.03013 0.00393 1.23815 D39 -2.95674 0.00037 -0.02853 0.02697 -0.00230 -2.95903 D40 -2.95660 0.00037 -0.02848 0.02693 -0.00229 -2.95889 D41 -0.92704 0.00009 -0.02943 0.02998 0.00038 -0.92665 D42 1.16519 0.00012 -0.03229 0.02682 -0.00585 1.15935 D43 1.23434 0.00034 -0.02564 0.03008 0.00392 1.23827 D44 -3.01928 0.00007 -0.02658 0.03314 0.00660 -3.01268 D45 -0.92705 0.00009 -0.02944 0.02998 0.00037 -0.92668 Item Value Threshold Converged? Maximum Force 0.007509 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.363467 0.001800 NO RMS Displacement 0.059982 0.001200 NO Predicted change in Energy=-1.178547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.541897 -0.000105 -0.000061 2 17 0 2.040137 1.554177 0.293761 3 17 0 2.039785 -1.554627 -0.294536 4 15 0 -1.003645 1.409915 0.533755 5 1 0 -1.254714 1.495599 1.920522 6 1 0 -0.959927 2.769982 0.181617 7 15 0 -1.004146 -1.409768 -0.533325 8 1 0 -1.255740 -1.494906 -1.920038 9 1 0 -0.960477 -2.770001 -0.181817 10 6 0 -2.647997 -0.767286 0.087693 11 1 0 -3.498467 -1.233401 -0.419586 12 1 0 -2.714404 -1.021884 1.152767 13 6 0 -2.647786 0.767704 -0.086777 14 1 0 -2.714278 1.022305 -1.151850 15 1 0 -3.498065 1.234055 0.420609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.178726 0.000000 3 Cl 2.178743 3.163978 0.000000 4 P 2.159124 3.056635 4.328630 0.000000 5 H 3.025488 3.675027 5.006404 1.411913 0.000000 6 H 3.156242 3.239003 5.284622 1.405594 2.175946 7 P 2.159113 4.328591 3.056717 3.014842 3.811208 8 H 3.025267 5.006059 3.675093 3.810859 4.867548 9 H 3.156340 5.284730 3.239045 4.240944 4.764635 10 C 3.282026 5.235481 4.768785 2.764611 3.228181 11 H 4.245181 6.241442 5.548969 3.757675 4.237686 12 H 3.602297 5.475367 4.998081 3.037025 3.009628 13 C 3.281940 4.768645 5.235428 1.871015 2.549458 14 H 3.602030 4.997714 5.475096 2.432647 3.434211 15 H 4.245163 5.548896 6.241471 2.503170 2.711230 6 7 8 9 10 6 H 0.000000 7 P 4.240684 0.000000 8 H 4.763794 1.411921 0.000000 9 H 5.551891 1.405596 2.175881 0.000000 10 C 3.920544 1.871014 2.549273 2.632723 0.000000 11 H 4.778358 2.503134 2.711008 2.976418 1.094484 12 H 4.289472 2.432765 3.434179 2.813057 1.097093 13 C 2.632494 2.764478 3.227699 3.920638 1.544873 14 H 2.812518 3.036792 3.008953 4.289332 2.177957 15 H 2.976295 3.757582 4.237202 4.778570 2.199730 11 12 13 14 15 11 H 0.000000 12 H 1.769687 0.000000 13 C 2.199736 2.177965 0.000000 14 H 2.497874 3.080579 1.097098 0.000000 15 H 2.606582 2.497887 1.094485 1.769685 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.490253 0.000011 -0.000038 2 17 0 1.988286 -1.578181 0.109771 3 17 0 1.988348 1.578174 -0.109726 4 15 0 -1.055525 -1.499081 -0.158510 5 1 0 -1.306854 -1.933683 -1.478151 6 1 0 -1.011878 -2.725352 0.527089 7 15 0 -1.055554 1.499053 0.158454 8 1 0 -1.306889 1.933186 1.478257 9 1 0 -1.011814 2.725634 -0.526591 10 6 0 -2.699582 0.720294 -0.279041 11 1 0 -3.549913 1.299959 0.093545 12 1 0 -2.766156 0.696417 -1.373852 13 6 0 -2.699491 -0.720240 0.279077 14 1 0 -2.765815 -0.696347 1.373907 15 1 0 -3.549907 -1.299919 -0.093297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3815945 0.8537767 0.5424692 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1019.0064915141 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004465 -0.000002 0.000001 Ang= 0.51 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.34835963 A.U. after 14 cycles NFock= 14 Conv=0.33D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.002179415 -0.000001603 0.000008301 2 17 -0.002414431 0.004711521 0.002482965 3 17 -0.002420223 -0.004708540 -0.002482512 4 15 0.001181269 -0.008617233 -0.000690450 5 1 0.001057397 0.001387956 0.000231830 6 1 -0.000565227 -0.000270971 -0.001677563 7 15 0.001184710 0.008618721 0.000667164 8 1 0.001058488 -0.001391462 -0.000231883 9 1 -0.000569019 0.000272235 0.001687397 10 6 -0.000200388 0.000389374 0.000520704 11 1 0.000054806 0.000226900 -0.000213949 12 1 -0.000195385 -0.000461526 -0.000356364 13 6 -0.000208428 -0.000389652 -0.000517345 14 1 -0.000198893 0.000460169 0.000357312 15 1 0.000055911 -0.000225887 0.000214392 ------------------------------------------------------------------- Cartesian Forces: Max 0.008618721 RMS 0.002309101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006041711 RMS 0.001118719 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.58D-03 DEPred=-1.18D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 1.9243D+00 1.1989D+00 Trust test= 1.34D+00 RLast= 4.00D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00546 0.00766 0.01751 0.03523 0.04795 Eigenvalues --- 0.04962 0.05188 0.05836 0.06063 0.06589 Eigenvalues --- 0.07104 0.07252 0.07454 0.07481 0.08086 Eigenvalues --- 0.09431 0.09579 0.09993 0.10056 0.11965 Eigenvalues --- 0.12154 0.14153 0.14727 0.15365 0.16414 Eigenvalues --- 0.20095 0.21270 0.21477 0.21589 0.21780 Eigenvalues --- 0.21825 0.21892 0.22151 0.22904 0.26674 Eigenvalues --- 0.34037 0.34056 0.34388 0.34395 RFO step: Lambda=-1.07185256D-03 EMin= 5.46097477D-03 Quartic linear search produced a step of 0.57131. Iteration 1 RMS(Cart)= 0.03549942 RMS(Int)= 0.00392267 Iteration 2 RMS(Cart)= 0.00289033 RMS(Int)= 0.00079129 Iteration 3 RMS(Cart)= 0.00010528 RMS(Int)= 0.00078508 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00078508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11720 0.00204 -0.00242 0.01459 0.01217 4.12937 R2 4.11723 0.00203 -0.00244 0.01455 0.01210 4.12933 R3 4.08015 -0.00604 -0.01709 -0.04075 -0.05869 4.02146 R4 4.08013 -0.00604 -0.01710 -0.04074 -0.05869 4.02144 R5 2.66813 0.00012 -0.00096 0.00031 -0.00065 2.66748 R6 2.65619 0.00014 -0.00118 0.00049 -0.00069 2.65550 R7 3.53571 0.00021 -0.00117 0.00031 -0.00025 3.53546 R8 2.66814 0.00012 -0.00096 0.00030 -0.00066 2.66749 R9 2.65619 0.00014 -0.00117 0.00049 -0.00069 2.65551 R10 3.53570 0.00021 -0.00117 0.00030 -0.00025 3.53545 R11 2.06827 -0.00004 -0.00011 0.00001 -0.00010 2.06817 R12 2.07321 -0.00023 0.00026 -0.00063 -0.00037 2.07283 R13 2.91939 -0.00086 0.00424 -0.00212 0.00298 2.92237 R14 2.07321 -0.00023 0.00026 -0.00064 -0.00038 2.07284 R15 2.06828 -0.00004 -0.00010 0.00001 -0.00010 2.06818 A1 1.62528 0.00164 -0.01316 0.01208 -0.00354 1.62174 A2 1.56382 -0.00124 -0.00851 -0.00815 -0.01332 1.55050 A3 3.01097 -0.00082 0.05461 -0.00884 0.04597 3.05694 A4 3.01105 -0.00082 0.05471 -0.00882 0.04608 3.05713 A5 1.56387 -0.00124 -0.00851 -0.00815 -0.01330 1.55057 A6 1.54566 0.00104 0.01206 0.00629 0.02111 1.56677 A7 1.99298 -0.00008 0.01016 0.00385 0.01409 2.00707 A8 2.15040 -0.00009 -0.00599 -0.00836 -0.01386 2.13654 A9 1.89955 0.00019 -0.00687 0.00715 -0.00174 1.89782 A10 1.76489 0.00002 0.00597 0.00081 0.00665 1.77154 A11 1.76228 0.00099 0.00074 0.00923 0.01074 1.77302 A12 1.85081 -0.00085 -0.00255 -0.01035 -0.01261 1.83820 A13 1.99274 -0.00008 0.01010 0.00394 0.01411 2.00686 A14 2.15054 -0.00009 -0.00595 -0.00841 -0.01387 2.13666 A15 1.89964 0.00018 -0.00685 0.00711 -0.00176 1.89788 A16 1.76481 0.00002 0.00594 0.00084 0.00665 1.77146 A17 1.76210 0.00099 0.00074 0.00931 0.01082 1.77291 A18 1.85105 -0.00085 -0.00250 -0.01043 -0.01265 1.83840 A19 1.96344 0.00045 0.00195 0.00026 0.00181 1.96525 A20 1.87101 -0.00010 0.00195 -0.00258 -0.00048 1.87052 A21 1.87925 -0.00071 0.00179 0.00147 0.00370 1.88295 A22 1.87978 -0.00017 0.00030 -0.00046 -0.00011 1.87967 A23 1.95079 0.00022 -0.00257 -0.00068 -0.00313 1.94766 A24 1.91796 0.00032 -0.00338 0.00195 -0.00181 1.91614 A25 1.87938 -0.00072 0.00181 0.00143 0.00368 1.88306 A26 1.87086 -0.00010 0.00194 -0.00252 -0.00043 1.87042 A27 1.96348 0.00045 0.00194 0.00024 0.00178 1.96526 A28 1.91794 0.00032 -0.00337 0.00195 -0.00181 1.91613 A29 1.95078 0.00022 -0.00258 -0.00067 -0.00313 1.94765 A30 1.87977 -0.00017 0.00030 -0.00046 -0.00011 1.87966 D1 -1.51529 0.00044 0.05827 0.01536 0.07277 -1.44252 D2 0.63400 0.00029 0.07254 0.01269 0.08465 0.71865 D3 2.81413 -0.00085 0.05597 -0.00252 0.05277 2.86690 D4 0.42936 0.00134 0.04945 0.02193 0.07140 0.50076 D5 2.57864 0.00119 0.06372 0.01926 0.08328 2.66192 D6 -1.52442 0.00005 0.04715 0.00405 0.05140 -1.47301 D7 1.75293 0.00123 0.00319 0.02400 0.02723 1.78016 D8 -2.38097 0.00108 0.01746 0.02133 0.03911 -2.34186 D9 -0.20084 -0.00005 0.00089 0.00612 0.00723 -0.19361 D10 0.42932 0.00134 0.04942 0.02194 0.07138 0.50071 D11 2.57836 0.00119 0.06361 0.01936 0.08327 2.66163 D12 -1.52414 0.00005 0.04715 0.00395 0.05129 -1.47285 D13 -1.51550 0.00044 0.05837 0.01539 0.07289 -1.44260 D14 0.63354 0.00030 0.07256 0.01281 0.08478 0.71832 D15 2.81422 -0.00085 0.05610 -0.00261 0.05280 2.86703 D16 1.75265 0.00123 0.00319 0.02401 0.02725 1.77990 D17 -2.38150 0.00109 0.01738 0.02143 0.03914 -2.34236 D18 -0.20081 -0.00006 0.00092 0.00601 0.00716 -0.19365 D19 0.64807 0.00009 -0.00327 -0.02162 -0.02537 0.62270 D20 -1.41475 0.00014 -0.00128 -0.02332 -0.02494 -1.43969 D21 2.80530 0.00015 -0.00397 -0.02130 -0.02555 2.77976 D22 -1.45459 -0.00040 -0.01233 -0.03376 -0.04627 -1.50086 D23 2.76578 -0.00035 -0.01034 -0.03546 -0.04585 2.71994 D24 0.70265 -0.00034 -0.01303 -0.03344 -0.04645 0.65620 D25 2.99460 -0.00053 -0.01831 -0.03498 -0.05357 2.94102 D26 0.93178 -0.00048 -0.01632 -0.03669 -0.05314 0.87863 D27 -1.13135 -0.00047 -0.01902 -0.03466 -0.05375 -1.18510 D28 2.80512 0.00016 -0.00401 -0.02116 -0.02544 2.77968 D29 -1.41485 0.00015 -0.00131 -0.02321 -0.02485 -1.43970 D30 0.64800 0.00009 -0.00330 -0.02151 -0.02530 0.62270 D31 0.70280 -0.00034 -0.01300 -0.03342 -0.04640 0.65640 D32 2.76601 -0.00035 -0.01030 -0.03547 -0.04581 2.72020 D33 -1.45433 -0.00040 -0.01230 -0.03378 -0.04626 -1.50059 D34 -1.13111 -0.00047 -0.01897 -0.03468 -0.05372 -1.18484 D35 0.93210 -0.00048 -0.01627 -0.03673 -0.05313 0.87897 D36 2.99494 -0.00053 -0.01826 -0.03504 -0.05358 2.94137 D37 -0.79409 0.00056 0.00072 0.03171 0.03201 -0.76208 D38 1.23815 0.00021 0.00225 0.03056 0.03259 1.27074 D39 -2.95903 0.00036 -0.00131 0.03085 0.02925 -2.92978 D40 -2.95889 0.00035 -0.00131 0.03080 0.02920 -2.92969 D41 -0.92665 0.00001 0.00022 0.02965 0.02978 -0.89687 D42 1.15935 0.00015 -0.00334 0.02994 0.02644 1.18579 D43 1.23827 0.00021 0.00224 0.03051 0.03254 1.27080 D44 -3.01268 -0.00014 0.00377 0.02936 0.03312 -2.97956 D45 -0.92668 0.00001 0.00021 0.02965 0.02978 -0.89690 Item Value Threshold Converged? Maximum Force 0.006042 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.178256 0.001800 NO RMS Displacement 0.038296 0.001200 NO Predicted change in Energy=-9.231834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.512467 -0.000126 -0.000014 2 17 0 2.017948 1.535407 0.388080 3 17 0 2.017563 -1.535820 -0.388865 4 15 0 -0.995075 1.405746 0.528674 5 1 0 -1.229842 1.535744 1.914500 6 1 0 -0.945274 2.750978 0.125514 7 15 0 -0.995580 -1.405602 -0.528269 8 1 0 -1.230795 -1.535090 -1.914071 9 1 0 -0.945858 -2.751017 -0.125696 10 6 0 -2.648175 -0.769374 0.075335 11 1 0 -3.492234 -1.225185 -0.451523 12 1 0 -2.731626 -1.039313 1.135217 13 6 0 -2.647968 0.769808 -0.074432 14 1 0 -2.731570 1.039757 -1.134302 15 1 0 -3.491806 1.225848 0.452587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.185166 0.000000 3 Cl 2.185148 3.167977 0.000000 4 P 2.128067 3.019086 4.309370 0.000000 5 H 3.009967 3.588607 5.028482 1.411570 0.000000 6 H 3.115982 3.213602 5.236375 1.405229 2.181340 7 P 2.128056 4.309359 3.019175 3.003465 3.830602 8 H 3.009766 5.028139 3.588605 3.830285 4.907951 9 H 3.116073 5.236558 3.213693 4.208242 4.755982 10 C 3.253779 5.213686 4.751003 2.769369 3.272272 11 H 4.212156 6.219960 5.518902 3.757444 4.282430 12 H 3.590654 5.453975 5.012398 3.059709 3.081161 13 C 3.253719 4.750877 5.213633 1.870885 2.559999 14 H 3.590507 5.012109 5.453764 2.432047 3.434587 15 H 4.212132 5.518820 6.219967 2.504360 2.711034 6 7 8 9 10 6 H 0.000000 7 P 4.207983 0.000000 8 H 4.755188 1.411574 0.000000 9 H 5.507727 1.405233 2.181274 0.000000 10 C 3.910917 1.870880 2.559887 2.620154 0.000000 11 H 4.757084 2.504341 2.710940 2.986362 1.094431 12 H 4.310088 2.432120 3.434596 2.776472 1.096896 13 C 2.619958 2.769253 3.271881 3.911012 1.546451 14 H 2.776017 3.059529 3.080617 4.309991 2.177873 15 H 2.986272 3.757359 4.282058 4.757281 2.198851 11 12 13 14 15 11 H 0.000000 12 H 1.769412 0.000000 13 C 2.198858 2.177882 0.000000 14 H 2.484906 3.077864 1.096898 0.000000 15 H 2.612466 2.484917 1.094433 1.769408 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.472136 0.000024 -0.000080 2 17 0 1.977405 -1.582929 0.058028 3 17 0 1.977444 1.582924 -0.057946 4 15 0 -1.035631 -1.497503 -0.112859 5 1 0 -1.270658 -2.011076 -1.406512 6 1 0 -0.985883 -2.675591 0.651538 7 15 0 -1.035686 1.497470 0.112832 8 1 0 -1.270642 2.010612 1.406673 9 1 0 -0.985911 2.675884 -0.651068 10 6 0 -2.688448 0.717672 -0.287776 11 1 0 -3.532371 1.303115 0.090153 12 1 0 -2.772063 0.679403 -1.380810 13 6 0 -2.688357 -0.717663 0.287833 14 1 0 -2.771795 -0.679383 1.380883 15 1 0 -3.532331 -1.303136 -0.089941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3839723 0.8681946 0.5470414 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1023.7786868238 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001627 0.000000 -0.000003 Ang= 0.19 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.34949121 A.U. after 13 cycles NFock= 13 Conv=0.98D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.011174771 0.000003660 0.000001927 2 17 -0.002904827 0.004575623 0.002386506 3 17 -0.002907249 -0.004577318 -0.002384347 4 15 -0.002599661 -0.005601898 -0.000098397 5 1 0.000874339 0.001420595 0.000143199 6 1 -0.000407276 -0.000113990 -0.001040475 7 15 -0.002593712 0.005599416 0.000083066 8 1 0.000872769 -0.001422177 -0.000143611 9 1 -0.000411301 0.000116184 0.001049050 10 6 -0.000596343 0.001680916 0.000362169 11 1 0.000063162 -0.000089017 -0.000088827 12 1 -0.000010644 -0.000606395 -0.000279474 13 6 -0.000605908 -0.001680452 -0.000358707 14 1 -0.000012435 0.000605500 0.000279677 15 1 0.000064315 0.000089353 0.000088246 ------------------------------------------------------------------- Cartesian Forces: Max 0.011174771 RMS 0.002525367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638709 RMS 0.000648351 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 Update second derivatives using D2CorX and points 6 7 DE= -1.13D-03 DEPred=-9.23D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 2.0162D+00 1.0412D+00 Trust test= 1.23D+00 RLast= 3.47D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00904 0.01751 0.03532 0.04721 Eigenvalues --- 0.04950 0.05183 0.05800 0.06123 0.06534 Eigenvalues --- 0.07174 0.07233 0.07449 0.07512 0.07777 Eigenvalues --- 0.08011 0.09623 0.09953 0.10000 0.11109 Eigenvalues --- 0.11967 0.14252 0.14727 0.14883 0.17430 Eigenvalues --- 0.20209 0.21380 0.21477 0.21589 0.21784 Eigenvalues --- 0.21825 0.21891 0.22215 0.22808 0.26652 Eigenvalues --- 0.34037 0.34050 0.34388 0.34396 RFO step: Lambda=-4.52175754D-04 EMin= 4.49288563D-03 Quartic linear search produced a step of 0.51682. Iteration 1 RMS(Cart)= 0.02693192 RMS(Int)= 0.00047453 Iteration 2 RMS(Cart)= 0.00045460 RMS(Int)= 0.00015592 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00015592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12937 0.00164 0.00629 0.00921 0.01550 4.14487 R2 4.12933 0.00164 0.00626 0.00922 0.01548 4.14481 R3 4.02146 -0.00134 -0.03033 -0.00513 -0.03554 3.98592 R4 4.02144 -0.00134 -0.03033 -0.00513 -0.03553 3.98591 R5 2.66748 0.00013 -0.00033 0.00027 -0.00006 2.66742 R6 2.65550 0.00017 -0.00036 0.00080 0.00044 2.65594 R7 3.53546 0.00073 -0.00013 0.00252 0.00246 3.53792 R8 2.66749 0.00013 -0.00034 0.00027 -0.00007 2.66742 R9 2.65551 0.00017 -0.00035 0.00080 0.00044 2.65595 R10 3.53545 0.00073 -0.00013 0.00251 0.00245 3.53790 R11 2.06817 0.00003 -0.00005 0.00015 0.00010 2.06828 R12 2.07283 -0.00012 -0.00019 -0.00024 -0.00043 2.07240 R13 2.92237 -0.00115 0.00154 -0.00403 -0.00246 2.91991 R14 2.07284 -0.00012 -0.00019 -0.00024 -0.00043 2.07241 R15 2.06818 0.00003 -0.00005 0.00015 0.00010 2.06828 A1 1.62174 0.00130 -0.00183 0.01402 0.01175 1.63349 A2 1.55050 -0.00069 -0.00688 -0.00408 -0.01049 1.54001 A3 3.05694 -0.00144 0.02376 -0.02543 -0.00162 3.05532 A4 3.05713 -0.00144 0.02381 -0.02548 -0.00161 3.05552 A5 1.55057 -0.00069 -0.00687 -0.00409 -0.01048 1.54009 A6 1.56677 0.00030 0.01091 -0.00199 0.00943 1.57620 A7 2.00707 -0.00002 0.00728 0.00218 0.00932 2.01639 A8 2.13654 0.00005 -0.00716 -0.00473 -0.01184 2.12471 A9 1.89782 -0.00004 -0.00090 0.00632 0.00487 1.90269 A10 1.77154 -0.00021 0.00344 -0.00352 0.00005 1.77159 A11 1.77302 0.00103 0.00555 0.00776 0.01330 1.78633 A12 1.83820 -0.00066 -0.00652 -0.00663 -0.01320 1.82500 A13 2.00686 -0.00002 0.00729 0.00227 0.00942 2.01627 A14 2.13666 0.00005 -0.00717 -0.00477 -0.01188 2.12478 A15 1.89788 -0.00005 -0.00091 0.00628 0.00483 1.90271 A16 1.77146 -0.00021 0.00344 -0.00348 0.00008 1.77154 A17 1.77291 0.00103 0.00559 0.00779 0.01338 1.78629 A18 1.83840 -0.00067 -0.00654 -0.00671 -0.01329 1.82511 A19 1.96525 -0.00005 0.00094 -0.00185 -0.00092 1.96433 A20 1.87052 -0.00023 -0.00025 -0.00546 -0.00556 1.86497 A21 1.88295 -0.00006 0.00191 0.00363 0.00527 1.88822 A22 1.87967 -0.00010 -0.00006 -0.00191 -0.00203 1.87764 A23 1.94766 0.00028 -0.00162 0.00209 0.00064 1.94830 A24 1.91614 0.00015 -0.00094 0.00329 0.00235 1.91849 A25 1.88306 -0.00006 0.00190 0.00359 0.00521 1.88827 A26 1.87042 -0.00023 -0.00022 -0.00542 -0.00549 1.86493 A27 1.96526 -0.00005 0.00092 -0.00185 -0.00094 1.96433 A28 1.91613 0.00015 -0.00094 0.00329 0.00235 1.91848 A29 1.94765 0.00028 -0.00162 0.00210 0.00065 1.94830 A30 1.87966 -0.00010 -0.00006 -0.00191 -0.00203 1.87763 D1 -1.44252 -0.00005 0.03761 -0.00440 0.03309 -1.40943 D2 0.71865 -0.00034 0.04375 -0.01215 0.03145 0.75010 D3 2.86690 -0.00129 0.02727 -0.01938 0.00779 2.87468 D4 0.50076 0.00112 0.03690 0.00509 0.04202 0.54278 D5 2.66192 0.00084 0.04304 -0.00265 0.04039 2.70231 D6 -1.47301 -0.00012 0.02657 -0.00989 0.01672 -1.45629 D7 1.78016 0.00134 0.01407 0.02033 0.03447 1.81463 D8 -2.34186 0.00105 0.02021 0.01259 0.03283 -2.30902 D9 -0.19361 0.00010 0.00374 0.00535 0.00917 -0.18444 D10 0.50071 0.00112 0.03689 0.00511 0.04203 0.54274 D11 2.66163 0.00084 0.04304 -0.00253 0.04051 2.70214 D12 -1.47285 -0.00012 0.02651 -0.00994 0.01662 -1.45623 D13 -1.44260 -0.00005 0.03767 -0.00445 0.03311 -1.40950 D14 0.71832 -0.00033 0.04382 -0.01208 0.03158 0.74991 D15 2.86703 -0.00130 0.02729 -0.01949 0.00769 2.87472 D16 1.77990 0.00134 0.01408 0.02033 0.03448 1.81438 D17 -2.34236 0.00106 0.02023 0.01270 0.03296 -2.30940 D18 -0.19365 0.00009 0.00370 0.00528 0.00907 -0.18459 D19 0.62270 -0.00004 -0.01311 -0.01691 -0.03017 0.59253 D20 -1.43969 -0.00006 -0.01289 -0.01977 -0.03273 -1.47242 D21 2.77976 0.00024 -0.01320 -0.01291 -0.02623 2.75352 D22 -1.50086 -0.00054 -0.02391 -0.02633 -0.05037 -1.55123 D23 2.71994 -0.00056 -0.02369 -0.02920 -0.05292 2.66701 D24 0.65620 -0.00026 -0.02401 -0.02233 -0.04643 0.60976 D25 2.94102 -0.00048 -0.02769 -0.02328 -0.05101 2.89001 D26 0.87863 -0.00050 -0.02747 -0.02614 -0.05356 0.82507 D27 -1.18510 -0.00020 -0.02778 -0.01928 -0.04707 -1.23218 D28 2.77968 0.00024 -0.01315 -0.01282 -0.02609 2.75359 D29 -1.43970 -0.00006 -0.01284 -0.01971 -0.03262 -1.47232 D30 0.62270 -0.00003 -0.01308 -0.01684 -0.03007 0.59263 D31 0.65640 -0.00026 -0.02398 -0.02234 -0.04642 0.60998 D32 2.72020 -0.00056 -0.02368 -0.02923 -0.05294 2.66726 D33 -1.50059 -0.00054 -0.02391 -0.02637 -0.05040 -1.55098 D34 -1.18484 -0.00020 -0.02777 -0.01932 -0.04709 -1.23193 D35 0.87897 -0.00050 -0.02746 -0.02621 -0.05362 0.82535 D36 2.94137 -0.00048 -0.02769 -0.02334 -0.05107 2.89029 D37 -0.76208 0.00022 0.01654 0.02322 0.03963 -0.72245 D38 1.27074 0.00000 0.01684 0.02055 0.03730 1.30804 D39 -2.92978 0.00015 0.01512 0.02167 0.03672 -2.89306 D40 -2.92969 0.00015 0.01509 0.02164 0.03667 -2.89302 D41 -0.89687 -0.00008 0.01539 0.01897 0.03434 -0.86253 D42 1.18579 0.00007 0.01367 0.02008 0.03376 1.21955 D43 1.27080 0.00000 0.01681 0.02054 0.03725 1.30805 D44 -2.97956 -0.00023 0.01712 0.01787 0.03492 -2.94465 D45 -0.89690 -0.00008 0.01539 0.01898 0.03434 -0.86256 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.085416 0.001800 NO RMS Displacement 0.026894 0.001200 NO Predicted change in Energy=-4.206510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.499076 -0.000129 -0.000010 2 17 0 2.000839 1.549149 0.394096 3 17 0 2.000449 -1.549570 -0.394786 4 15 0 -0.988109 1.398460 0.530281 5 1 0 -1.198922 1.566438 1.915841 6 1 0 -0.938975 2.732429 0.090461 7 15 0 -0.988606 -1.398303 -0.529976 8 1 0 -1.199870 -1.565878 -1.915518 9 1 0 -0.939598 -2.732422 -0.090584 10 6 0 -2.652294 -0.770373 0.055596 11 1 0 -3.486486 -1.214270 -0.496651 12 1 0 -2.753526 -1.069830 1.105720 13 6 0 -2.652127 0.770833 -0.054713 14 1 0 -2.753628 1.070303 -1.104809 15 1 0 -3.486049 1.214925 0.497787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.193370 0.000000 3 Cl 2.193339 3.197560 0.000000 4 P 2.109260 2.995840 4.298616 0.000000 5 H 3.001302 3.543230 5.028367 1.411537 0.000000 6 H 3.089183 3.183528 5.216435 1.405464 2.181540 7 P 2.109254 4.298622 2.995932 2.990990 3.849148 8 H 3.001193 5.028145 3.543294 3.848905 4.948809 9 H 3.089241 5.216601 3.183638 4.177560 4.751125 10 C 3.244612 5.210221 4.738988 2.774649 3.321670 11 H 4.195891 6.208111 5.498114 3.758036 4.334214 12 H 3.598100 5.474436 5.008188 3.088735 3.165912 13 C 3.244604 4.738912 5.210219 1.872188 2.574466 14 H 3.598123 5.008089 5.474405 2.428633 3.433305 15 H 4.195877 5.498035 6.208122 2.504884 2.713925 6 7 8 9 10 6 H 0.000000 7 P 4.177361 0.000000 8 H 4.750522 1.411539 0.000000 9 H 5.467848 1.405468 2.181502 0.000000 10 C 3.899525 1.872177 2.574423 2.608512 0.000000 11 H 4.734020 2.504872 2.713932 2.992710 1.094485 12 H 4.333650 2.428649 3.433335 2.735999 1.096669 13 C 2.608414 2.774586 3.321424 3.899594 1.545149 14 H 2.735744 3.088648 3.165574 4.333598 2.178278 15 H 2.992710 3.757988 4.333996 4.734146 2.198201 11 12 13 14 15 11 H 0.000000 12 H 1.767961 0.000000 13 C 2.198204 2.178286 0.000000 14 H 2.475118 3.076785 1.096670 0.000000 15 H 2.624862 2.475132 1.094487 1.767956 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.465489 0.000028 -0.000076 2 17 0 1.967036 -1.597694 0.059207 3 17 0 1.967078 1.597675 -0.059145 4 15 0 -1.021919 -1.491181 -0.113609 5 1 0 -1.232973 -2.043593 -1.395301 6 1 0 -0.972845 -2.646644 0.685031 7 15 0 -1.021969 1.491163 0.113644 8 1 0 -1.232992 2.043242 1.395487 9 1 0 -0.972901 2.646877 -0.684640 10 6 0 -2.685814 0.723655 -0.270542 11 1 0 -3.519873 1.305561 0.133969 12 1 0 -2.787188 0.714367 -1.362476 13 6 0 -2.685780 -0.723660 0.270534 14 1 0 -2.787140 -0.714364 1.362470 15 1 0 -3.519836 -1.305592 -0.133951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3759762 0.8769336 0.5489120 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1025.6736546442 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000001 0.000001 Ang= -0.02 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35000395 A.U. after 14 cycles NFock= 14 Conv=0.21D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.016692486 0.000004232 -0.000004307 2 17 -0.003254397 0.003112672 0.002137619 3 17 -0.003254984 -0.003115799 -0.002134601 4 15 -0.005075416 -0.002207099 -0.000224969 5 1 0.000665650 0.000989237 0.000003872 6 1 -0.000333637 -0.000081307 -0.000547483 7 15 -0.005069419 0.002204654 0.000221085 8 1 0.000663927 -0.000989546 -0.000004196 9 1 -0.000335967 0.000082944 0.000552046 10 6 -0.000485048 0.001461165 0.000052484 11 1 0.000070585 -0.000120597 -0.000075333 12 1 0.000066930 -0.000384558 -0.000094826 13 6 -0.000488779 -0.001460643 -0.000051086 14 1 0.000066683 0.000384280 0.000094673 15 1 0.000071387 0.000120364 0.000075022 ------------------------------------------------------------------- Cartesian Forces: Max 0.016692486 RMS 0.002975615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002179342 RMS 0.000508462 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 6 7 8 DE= -5.13D-04 DEPred=-4.21D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.0162D+00 7.8603D-01 Trust test= 1.22D+00 RLast= 2.62D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00364 0.00893 0.01752 0.03322 0.04589 Eigenvalues --- 0.04934 0.05173 0.05787 0.06145 0.06535 Eigenvalues --- 0.06607 0.07203 0.07283 0.07559 0.07564 Eigenvalues --- 0.08008 0.09665 0.10003 0.10016 0.11145 Eigenvalues --- 0.11997 0.14292 0.14727 0.15635 0.20341 Eigenvalues --- 0.21120 0.21478 0.21589 0.21733 0.21825 Eigenvalues --- 0.21845 0.21890 0.22692 0.23038 0.26624 Eigenvalues --- 0.34037 0.34052 0.34388 0.34397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.83527871D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47153 -0.47153 Iteration 1 RMS(Cart)= 0.02218392 RMS(Int)= 0.00028964 Iteration 2 RMS(Cart)= 0.00031822 RMS(Int)= 0.00007445 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14487 0.00035 0.00731 0.00050 0.00781 4.15268 R2 4.14481 0.00036 0.00730 0.00052 0.00782 4.15263 R3 3.98592 0.00218 -0.01676 0.01077 -0.00593 3.97999 R4 3.98591 0.00218 -0.01675 0.01077 -0.00593 3.97998 R5 2.66742 0.00002 -0.00003 -0.00037 -0.00040 2.66702 R6 2.65594 0.00008 0.00021 0.00010 0.00031 2.65625 R7 3.53792 0.00060 0.00116 0.00219 0.00333 3.54125 R8 2.66742 0.00002 -0.00003 -0.00037 -0.00040 2.66702 R9 2.65595 0.00008 0.00021 0.00010 0.00031 2.65626 R10 3.53790 0.00060 0.00116 0.00219 0.00332 3.54123 R11 2.06828 0.00003 0.00005 0.00009 0.00014 2.06842 R12 2.07240 0.00001 -0.00020 0.00012 -0.00008 2.07232 R13 2.91991 -0.00070 -0.00116 -0.00154 -0.00279 2.91712 R14 2.07241 0.00001 -0.00020 0.00012 -0.00008 2.07232 R15 2.06828 0.00003 0.00005 0.00009 0.00014 2.06842 A1 1.63349 0.00046 0.00554 0.00222 0.00780 1.64128 A2 1.54001 -0.00001 -0.00495 -0.00135 -0.00631 1.53370 A3 3.05532 -0.00100 -0.00076 -0.00060 -0.00137 3.05395 A4 3.05552 -0.00101 -0.00076 -0.00063 -0.00139 3.05413 A5 1.54009 -0.00001 -0.00494 -0.00135 -0.00632 1.53377 A6 1.57620 -0.00028 0.00445 0.00054 0.00499 1.58119 A7 2.01639 -0.00007 0.00439 0.00414 0.00840 2.02480 A8 2.12471 0.00018 -0.00558 -0.00301 -0.00859 2.11612 A9 1.90269 -0.00019 0.00230 -0.00039 0.00167 1.90436 A10 1.77159 -0.00022 0.00002 -0.00181 -0.00167 1.76992 A11 1.78633 0.00073 0.00627 0.00553 0.01171 1.79803 A12 1.82500 -0.00034 -0.00622 -0.00358 -0.00984 1.81516 A13 2.01627 -0.00007 0.00444 0.00415 0.00847 2.02474 A14 2.12478 0.00019 -0.00560 -0.00301 -0.00862 2.11616 A15 1.90271 -0.00020 0.00228 -0.00040 0.00165 1.90436 A16 1.77154 -0.00022 0.00004 -0.00180 -0.00164 1.76990 A17 1.78629 0.00073 0.00631 0.00553 0.01174 1.79803 A18 1.82511 -0.00035 -0.00627 -0.00360 -0.00991 1.81520 A19 1.96433 -0.00032 -0.00043 -0.00224 -0.00261 1.96171 A20 1.86497 -0.00020 -0.00262 -0.00352 -0.00607 1.85890 A21 1.88822 0.00041 0.00249 0.00573 0.00793 1.89614 A22 1.87764 0.00003 -0.00096 -0.00139 -0.00241 1.87523 A23 1.94830 0.00012 0.00030 0.00001 0.00043 1.94874 A24 1.91849 -0.00006 0.00111 0.00122 0.00240 1.92089 A25 1.88827 0.00040 0.00246 0.00572 0.00789 1.89616 A26 1.86493 -0.00020 -0.00259 -0.00352 -0.00603 1.85890 A27 1.96433 -0.00032 -0.00044 -0.00224 -0.00262 1.96171 A28 1.91848 -0.00006 0.00111 0.00122 0.00240 1.92088 A29 1.94830 0.00012 0.00031 0.00001 0.00044 1.94874 A30 1.87763 0.00003 -0.00096 -0.00138 -0.00241 1.87523 D1 -1.40943 -0.00007 0.01560 0.01293 0.02856 -1.38087 D2 0.75010 -0.00030 0.01483 0.01158 0.02639 0.77649 D3 2.87468 -0.00082 0.00367 0.00377 0.00746 2.88214 D4 0.54278 0.00091 0.01981 0.02097 0.04080 0.58358 D5 2.70231 0.00068 0.01904 0.01962 0.03864 2.74095 D6 -1.45629 0.00016 0.00789 0.01181 0.01970 -1.43659 D7 1.81463 0.00089 0.01625 0.01331 0.02959 1.84422 D8 -2.30902 0.00066 0.01548 0.01197 0.02743 -2.28160 D9 -0.18444 0.00014 0.00432 0.00415 0.00849 -0.17595 D10 0.54274 0.00091 0.01982 0.02098 0.04081 0.58355 D11 2.70214 0.00069 0.01910 0.01966 0.03874 2.74087 D12 -1.45623 0.00016 0.00784 0.01182 0.01966 -1.43657 D13 -1.40950 -0.00008 0.01561 0.01291 0.02855 -1.38094 D14 0.74991 -0.00030 0.01489 0.01160 0.02647 0.77638 D15 2.87472 -0.00082 0.00363 0.00375 0.00740 2.88212 D16 1.81438 0.00089 0.01626 0.01332 0.02960 1.84399 D17 -2.30940 0.00067 0.01554 0.01201 0.02753 -2.28188 D18 -0.18459 0.00014 0.00427 0.00416 0.00845 -0.17614 D19 0.59253 -0.00013 -0.01423 -0.01202 -0.02629 0.56624 D20 -1.47242 -0.00017 -0.01543 -0.01455 -0.02995 -1.50237 D21 2.75352 0.00010 -0.01237 -0.00939 -0.02181 2.73172 D22 -1.55123 -0.00036 -0.02375 -0.01968 -0.04351 -1.59474 D23 2.66701 -0.00040 -0.02496 -0.02221 -0.04718 2.61983 D24 0.60976 -0.00012 -0.02189 -0.01705 -0.03903 0.57073 D25 2.89001 -0.00026 -0.02405 -0.01849 -0.04255 2.84747 D26 0.82507 -0.00030 -0.02526 -0.02103 -0.04621 0.77886 D27 -1.23218 -0.00003 -0.02220 -0.01587 -0.03807 -1.27024 D28 2.75359 0.00010 -0.01230 -0.00938 -0.02173 2.73186 D29 -1.47232 -0.00017 -0.01538 -0.01455 -0.02990 -1.50222 D30 0.59263 -0.00013 -0.01418 -0.01202 -0.02624 0.56639 D31 0.60998 -0.00012 -0.02189 -0.01707 -0.03904 0.57094 D32 2.66726 -0.00040 -0.02496 -0.02223 -0.04721 2.62005 D33 -1.55098 -0.00036 -0.02376 -0.01970 -0.04354 -1.59453 D34 -1.23193 -0.00003 -0.02221 -0.01588 -0.03809 -1.27002 D35 0.82535 -0.00030 -0.02528 -0.02105 -0.04626 0.77909 D36 2.89029 -0.00027 -0.02408 -0.01852 -0.04260 2.84769 D37 -0.72245 -0.00006 0.01869 0.01266 0.03133 -0.69112 D38 1.30804 -0.00010 0.01759 0.01237 0.02993 1.33796 D39 -2.89306 -0.00003 0.01732 0.01145 0.02877 -2.86429 D40 -2.89302 -0.00003 0.01729 0.01144 0.02874 -2.86428 D41 -0.86253 -0.00007 0.01619 0.01115 0.02733 -0.83520 D42 1.21955 0.00001 0.01592 0.01023 0.02618 1.24573 D43 1.30805 -0.00010 0.01756 0.01237 0.02990 1.33795 D44 -2.94465 -0.00014 0.01646 0.01207 0.02849 -2.91615 D45 -0.86256 -0.00007 0.01619 0.01116 0.02734 -0.83522 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.071944 0.001800 NO RMS Displacement 0.022127 0.001200 NO Predicted change in Energy=-1.708496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.496471 -0.000124 -0.000020 2 17 0 1.994810 1.557263 0.398164 3 17 0 1.994420 -1.557696 -0.398798 4 15 0 -0.984774 1.398685 0.533825 5 1 0 -1.176560 1.599430 1.917574 6 1 0 -0.940191 2.722831 0.064318 7 15 0 -0.985262 -1.398519 -0.533581 8 1 0 -1.177522 -1.598940 -1.917312 9 1 0 -0.940832 -2.722783 -0.064383 10 6 0 -2.655757 -0.770676 0.038169 11 1 0 -3.482178 -1.203022 -0.534687 12 1 0 -2.771461 -1.096299 1.078924 13 6 0 -2.655613 0.771153 -0.037303 14 1 0 -2.771645 1.096792 -1.078016 15 1 0 -3.481733 1.203668 0.535858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.197504 0.000000 3 Cl 2.197477 3.215295 0.000000 4 P 2.106121 2.986882 4.299485 0.000000 5 H 3.005790 3.516813 5.038665 1.411326 0.000000 6 H 3.079387 3.175567 5.210502 1.405627 2.180013 7 P 2.106117 4.299491 2.986973 2.993945 3.877171 8 H 3.005740 5.038525 3.516930 3.876980 4.993588 9 H 3.079424 5.210636 3.175683 4.164886 4.760803 10 C 3.245266 5.213124 4.736506 2.782802 3.367134 11 H 4.190761 6.203771 5.489752 3.761333 4.379863 12 H 3.611800 5.497468 5.011005 3.116782 3.242529 13 C 3.245288 4.736457 5.213158 1.873950 2.587505 14 H 3.611909 5.011011 5.497547 2.425300 3.430817 15 H 4.190751 5.489673 6.203787 2.504565 2.716540 6 7 8 9 10 6 H 0.000000 7 P 4.164738 0.000000 8 H 4.760345 1.411327 0.000000 9 H 5.447134 1.405630 2.179998 0.000000 10 C 3.892100 1.873936 2.587490 2.600424 0.000000 11 H 4.715170 2.504557 2.716586 2.998216 1.094559 12 H 4.355310 2.425286 3.430848 2.702555 1.096626 13 C 2.600393 2.782775 3.366975 3.892145 1.543675 14 H 2.702435 3.116753 3.242316 4.355282 2.178701 15 H 2.998273 3.761309 4.379731 4.715240 2.197264 11 12 13 14 15 11 H 0.000000 12 H 1.766423 0.000000 13 C 2.197264 2.178706 0.000000 14 H 2.467632 3.076043 1.096626 0.000000 15 H 2.634051 2.467643 1.094559 1.766420 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.464711 0.000025 -0.000063 2 17 0 1.962825 -1.606514 0.060824 3 17 0 1.962882 1.606480 -0.060783 4 15 0 -1.016762 -1.492626 -0.113977 5 1 0 -1.208781 -2.078500 -1.383513 6 1 0 -0.972245 -2.628631 0.712641 7 15 0 -1.016796 1.492623 0.114044 8 1 0 -1.208823 2.078235 1.383701 9 1 0 -0.972299 2.628816 -0.712321 10 6 0 -2.687444 0.728367 -0.255397 11 1 0 -3.513732 1.305867 0.170984 12 1 0 -2.803273 0.744649 -1.345767 13 6 0 -2.687448 -0.728366 0.255348 14 1 0 -2.803355 -0.744642 1.345711 15 1 0 -3.513702 -1.305879 -0.171082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3671636 0.8798149 0.5483532 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1025.3033229863 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000001 0.000002 Ang= 0.01 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35025623 A.U. after 13 cycles NFock= 13 Conv=0.51D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.017703231 0.000003210 -0.000007020 2 17 -0.003423256 0.002238458 0.001987398 3 17 -0.003423944 -0.002240993 -0.001984116 4 15 -0.005516755 -0.001454207 -0.000911477 5 1 0.000488109 0.000551063 -0.000050483 6 1 -0.000261630 -0.000051533 -0.000272865 7 15 -0.005512115 0.001452672 0.000913838 8 1 0.000487220 -0.000551148 0.000050238 9 1 -0.000262441 0.000052315 0.000274548 10 6 -0.000257464 0.000712355 -0.000021752 11 1 0.000022462 -0.000021852 -0.000058438 12 1 0.000095243 -0.000109669 -0.000004538 13 6 -0.000256894 -0.000711967 0.000021870 14 1 0.000095630 0.000109740 0.000004367 15 1 0.000022604 0.000021559 0.000058430 ------------------------------------------------------------------- Cartesian Forces: Max 0.017703231 RMS 0.003069759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002679814 RMS 0.000491950 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 7 8 9 DE= -2.52D-04 DEPred=-1.71D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 2.0162D+00 6.6184D-01 Trust test= 1.48D+00 RLast= 2.21D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00876 0.01746 0.03175 0.04412 Eigenvalues --- 0.04914 0.05152 0.05736 0.05825 0.06160 Eigenvalues --- 0.06536 0.07181 0.07303 0.07630 0.07642 Eigenvalues --- 0.08200 0.09702 0.10002 0.10057 0.11150 Eigenvalues --- 0.12035 0.14347 0.14727 0.16029 0.20442 Eigenvalues --- 0.21218 0.21477 0.21589 0.21720 0.21823 Eigenvalues --- 0.21825 0.21889 0.22178 0.24409 0.26562 Eigenvalues --- 0.34037 0.34055 0.34388 0.34396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.02518322D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.08273 -2.88938 0.80665 Iteration 1 RMS(Cart)= 0.02544053 RMS(Int)= 0.00068938 Iteration 2 RMS(Cart)= 0.00044683 RMS(Int)= 0.00007117 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15268 -0.00039 0.00377 -0.00409 -0.00032 4.15236 R2 4.15263 -0.00039 0.00380 -0.00409 -0.00029 4.15234 R3 3.97999 0.00268 0.01631 0.00170 0.01808 3.99807 R4 3.97998 0.00268 0.01632 0.00170 0.01809 3.99807 R5 2.66702 -0.00004 -0.00078 -0.00031 -0.00109 2.66593 R6 2.65625 0.00003 0.00028 0.00017 0.00045 2.65670 R7 3.54125 0.00027 0.00494 -0.00099 0.00390 3.54515 R8 2.66702 -0.00004 -0.00078 -0.00031 -0.00109 2.66593 R9 2.65626 0.00003 0.00028 0.00017 0.00045 2.65670 R10 3.54123 0.00028 0.00495 -0.00098 0.00391 3.54514 R11 2.06842 0.00002 0.00021 0.00000 0.00021 2.06862 R12 2.07232 0.00002 0.00018 -0.00025 -0.00007 2.07225 R13 2.91712 -0.00043 -0.00382 -0.00163 -0.00549 2.91164 R14 2.07232 0.00002 0.00018 -0.00025 -0.00007 2.07225 R15 2.06842 0.00002 0.00020 0.00000 0.00020 2.06862 A1 1.64128 -0.00004 0.00676 0.00170 0.00873 1.65001 A2 1.53370 0.00038 -0.00469 0.00178 -0.00298 1.53072 A3 3.05395 -0.00071 -0.00155 -0.00621 -0.00776 3.04619 A4 3.05413 -0.00071 -0.00160 -0.00624 -0.00784 3.04629 A5 1.53377 0.00038 -0.00470 0.00177 -0.00300 1.53077 A6 1.58119 -0.00062 0.00279 -0.00433 -0.00166 1.57954 A7 2.02480 -0.00014 0.00999 -0.00158 0.00845 2.03324 A8 2.11612 0.00014 -0.00834 -0.00074 -0.00917 2.10694 A9 1.90436 -0.00001 -0.00045 0.00302 0.00252 1.90688 A10 1.76992 -0.00011 -0.00352 0.00013 -0.00336 1.76656 A11 1.79803 0.00042 0.01365 0.00262 0.01627 1.81431 A12 1.81516 -0.00026 -0.00985 -0.00322 -0.01307 1.80209 A13 2.02474 -0.00014 0.01004 -0.00157 0.00851 2.03325 A14 2.11616 0.00014 -0.00836 -0.00074 -0.00920 2.10697 A15 1.90436 -0.00001 -0.00046 0.00302 0.00250 1.90686 A16 1.76990 -0.00011 -0.00349 0.00013 -0.00333 1.76657 A17 1.79803 0.00042 0.01365 0.00262 0.01628 1.81431 A18 1.81520 -0.00026 -0.00991 -0.00323 -0.01313 1.80207 A19 1.96171 -0.00022 -0.00470 0.00149 -0.00312 1.95859 A20 1.85890 -0.00012 -0.00816 0.00037 -0.00793 1.85096 A21 1.89614 0.00037 0.01225 -0.00138 0.01085 1.90700 A22 1.87523 0.00008 -0.00339 0.00159 -0.00184 1.87340 A23 1.94874 -0.00001 0.00039 -0.00119 -0.00086 1.94787 A24 1.92089 -0.00011 0.00310 -0.00080 0.00240 1.92329 A25 1.89616 0.00037 0.01222 -0.00138 0.01082 1.90698 A26 1.85890 -0.00012 -0.00814 0.00037 -0.00791 1.85099 A27 1.96171 -0.00022 -0.00471 0.00149 -0.00313 1.95858 A28 1.92088 -0.00011 0.00310 -0.00079 0.00241 1.92329 A29 1.94874 -0.00002 0.00039 -0.00120 -0.00086 1.94787 A30 1.87523 0.00008 -0.00338 0.00159 -0.00183 1.87340 D1 -1.38087 -0.00013 0.03279 -0.00182 0.03103 -1.34984 D2 0.77649 -0.00031 0.02960 -0.00400 0.02567 0.80216 D3 2.88214 -0.00057 0.00925 -0.00631 0.00295 2.88509 D4 0.58358 0.00078 0.05108 0.01177 0.06286 0.64644 D5 2.74095 0.00059 0.04790 0.00959 0.05749 2.79844 D6 -1.43659 0.00033 0.02755 0.00727 0.03477 -1.40181 D7 1.84422 0.00054 0.03383 0.00388 0.03767 1.88189 D8 -2.28160 0.00036 0.03064 0.00170 0.03231 -2.24929 D9 -0.17595 0.00009 0.01029 -0.00061 0.00959 -0.16636 D10 0.58355 0.00078 0.05110 0.01179 0.06289 0.64644 D11 2.74087 0.00060 0.04800 0.00960 0.05761 2.79849 D12 -1.43657 0.00033 0.02753 0.00728 0.03477 -1.40180 D13 -1.38094 -0.00013 0.03276 -0.00182 0.03100 -1.34995 D14 0.77638 -0.00031 0.02966 -0.00401 0.02572 0.80210 D15 2.88212 -0.00058 0.00920 -0.00633 0.00288 2.88499 D16 1.84399 0.00054 0.03385 0.00391 0.03771 1.88170 D17 -2.28188 0.00036 0.03075 0.00172 0.03243 -2.24944 D18 -0.17614 0.00009 0.01028 -0.00060 0.00959 -0.16655 D19 0.56624 -0.00008 -0.03041 0.00168 -0.02862 0.53762 D20 -1.50237 -0.00009 -0.03599 0.00314 -0.03273 -1.53510 D21 2.73172 0.00001 -0.02426 0.00017 -0.02400 2.70772 D22 -1.59474 -0.00016 -0.04999 0.00050 -0.04949 -1.64423 D23 2.61983 -0.00016 -0.05557 0.00195 -0.05360 2.56623 D24 0.57073 -0.00006 -0.04384 -0.00102 -0.04487 0.52586 D25 2.84747 -0.00009 -0.04746 0.00050 -0.04692 2.80055 D26 0.77886 -0.00010 -0.05304 0.00196 -0.05103 0.72783 D27 -1.27024 0.00000 -0.04131 -0.00101 -0.04230 -1.31254 D28 2.73186 0.00001 -0.02422 0.00016 -0.02397 2.70788 D29 -1.50222 -0.00009 -0.03597 0.00313 -0.03272 -1.53494 D30 0.56639 -0.00009 -0.03039 0.00167 -0.02861 0.53777 D31 0.57094 -0.00006 -0.04386 -0.00103 -0.04491 0.52603 D32 2.62005 -0.00016 -0.05562 0.00194 -0.05366 2.56639 D33 -1.59453 -0.00016 -0.05004 0.00048 -0.04955 -1.64408 D34 -1.27002 0.00000 -0.04135 -0.00103 -0.04235 -1.31238 D35 0.77909 -0.00010 -0.05310 0.00194 -0.05110 0.72798 D36 2.84769 -0.00009 -0.04752 0.00049 -0.04699 2.80070 D37 -0.69112 -0.00008 0.03329 -0.00054 0.03297 -0.65814 D38 1.33796 -0.00007 0.03224 -0.00132 0.03105 1.36901 D39 -2.86429 -0.00006 0.03030 -0.00063 0.02979 -2.83450 D40 -2.86428 -0.00006 0.03028 -0.00063 0.02976 -2.83452 D41 -0.83520 -0.00005 0.02923 -0.00142 0.02784 -0.80737 D42 1.24573 -0.00003 0.02729 -0.00072 0.02658 1.27231 D43 1.33795 -0.00007 0.03223 -0.00133 0.03103 1.36899 D44 -2.91615 -0.00006 0.03118 -0.00211 0.02911 -2.88705 D45 -0.83522 -0.00005 0.02924 -0.00142 0.02785 -0.80737 Item Value Threshold Converged? Maximum Force 0.002680 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.081157 0.001800 NO RMS Displacement 0.025324 0.001200 NO Predicted change in Energy=-9.267242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.505282 -0.000106 -0.000058 2 17 0 1.996484 1.565365 0.392238 3 17 0 1.996085 -1.565822 -0.392822 4 15 0 -0.983946 1.401839 0.541139 5 1 0 -1.152400 1.639888 1.921420 6 1 0 -0.950707 2.714657 0.039283 7 15 0 -0.984420 -1.401662 -0.540946 8 1 0 -1.153394 -1.639490 -1.921202 9 1 0 -0.951340 -2.714549 -0.039256 10 6 0 -2.660208 -0.769947 0.017689 11 1 0 -3.479041 -1.186386 -0.577616 12 1 0 -2.790656 -1.125550 1.046784 13 6 0 -2.660080 0.770438 -0.016842 14 1 0 -2.790894 1.126065 -1.045881 15 1 0 -3.478590 1.187021 0.578805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.197335 0.000000 3 Cl 2.197323 3.228103 0.000000 4 P 2.115690 2.988625 4.308118 0.000000 5 H 3.021517 3.501346 5.054231 1.410752 0.000000 6 H 3.080809 3.182984 5.214671 1.405865 2.176752 7 P 2.115687 4.308118 2.988696 3.005084 3.916950 8 H 3.021520 5.054190 3.501513 3.916825 5.051739 9 H 3.080826 5.214741 3.183065 4.157232 4.779728 10 C 3.257805 5.222906 4.741625 2.792939 3.421254 11 H 4.197102 6.204364 5.491369 3.765106 4.432411 12 H 3.636717 5.530476 5.017888 3.147630 3.331144 13 C 3.257841 4.741608 5.222963 1.876015 2.604976 14 H 3.636864 5.017984 5.530634 2.420691 3.428346 15 H 4.197093 5.491302 6.204376 2.504159 2.723760 6 7 8 9 10 6 H 0.000000 7 P 4.157149 0.000000 8 H 4.779454 1.410752 0.000000 9 H 5.429774 1.405866 2.176763 0.000000 10 C 3.881407 1.876007 2.604974 2.589392 0.000000 11 H 4.689475 2.504161 2.723813 3.002396 1.094668 12 H 4.375804 2.420664 3.428367 2.662233 1.096589 13 C 2.589419 2.792945 3.421176 3.881421 1.540772 14 H 2.662235 3.147651 3.331049 4.375793 2.177870 15 H 3.002491 3.765104 4.432351 4.689482 2.194157 11 12 13 14 15 11 H 0.000000 12 H 1.765290 0.000000 13 C 2.194158 2.177870 0.000000 14 H 2.457692 3.073925 1.096588 0.000000 15 H 2.640146 2.457691 1.094667 1.765289 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.471109 0.000015 -0.000028 2 17 0 1.962082 -1.612589 0.069166 3 17 0 1.962143 1.612549 -0.069165 4 15 0 -1.018353 -1.497751 -0.119786 5 1 0 -1.187034 -2.118678 -1.375260 6 1 0 -0.985185 -2.613511 0.734869 7 15 0 -1.018359 1.497761 0.119869 8 1 0 -1.187105 2.118519 1.375419 9 1 0 -0.985207 2.613625 -0.734653 10 6 0 -2.694298 0.733452 -0.235746 11 1 0 -3.512998 1.302186 0.216548 12 1 0 -2.824857 0.781559 -1.323471 13 6 0 -2.694335 -0.733436 0.235655 14 1 0 -2.825038 -0.781542 1.323363 15 1 0 -3.512978 -1.302162 -0.216747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574945 0.8778769 0.5458802 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1023.1612703898 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 0.000001 0.000002 Ang= 0.01 deg. 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 ints in memory in canonical form, NReq=81119809. 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. EnCoef did 12 forward-backward iterations SCF Done: E(RB3LYP) = -3192.35051818 A.U. after 13 cycles NFock= 13 Conv=0.56D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.013813700 0.000000817 -0.000006426 2 17 -0.003186634 0.001754919 0.001965043 3 17 -0.003188039 -0.001755436 -0.001962602 4 15 -0.003942971 -0.002083140 -0.002642563 5 1 0.000110738 -0.000034026 0.000036956 6 1 -0.000028173 0.000004962 0.000024007 7 15 -0.003941908 0.002083102 0.002648666 8 1 0.000111135 0.000033542 -0.000037141 9 1 -0.000027207 -0.000005149 -0.000025070 10 6 0.000084520 -0.000635585 -0.000245575 11 1 -0.000014765 -0.000000658 0.000033409 12 1 0.000068577 0.000108084 0.000043924 13 6 0.000087185 0.000635754 0.000244961 14 1 0.000069046 -0.000107853 -0.000044095 15 1 -0.000015205 0.000000668 -0.000033495 ------------------------------------------------------------------- Cartesian Forces: Max 0.013813700 RMS 0.002493499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729802 RMS 0.000243338 Search for a local minimum. Step number 10 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 8 9 10 DE= -2.62D-04 DEPred=-9.27D-05 R= 2.83D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.0162D+00 7.8576D-01 Trust test= 2.83D+00 RLast= 2.62D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.00845 0.01736 0.03148 0.04034 Eigenvalues --- 0.04890 0.05123 0.05163 0.05768 0.06166 Eigenvalues --- 0.06542 0.07156 0.07306 0.07723 0.07745 Eigenvalues --- 0.08524 0.09742 0.10020 0.10110 0.11302 Eigenvalues --- 0.12090 0.14490 0.14727 0.15905 0.16623 Eigenvalues --- 0.20548 0.21476 0.21509 0.21589 0.21794 Eigenvalues --- 0.21825 0.21889 0.22219 0.23645 0.26738 Eigenvalues --- 0.34037 0.34053 0.34388 0.34396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.94699801D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62340 -1.22178 0.77508 -0.17670 Iteration 1 RMS(Cart)= 0.00704213 RMS(Int)= 0.00025706 Iteration 2 RMS(Cart)= 0.00006137 RMS(Int)= 0.00004095 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15236 -0.00056 -0.00213 -0.00180 -0.00394 4.14843 R2 4.15234 -0.00056 -0.00213 -0.00180 -0.00392 4.14841 R3 3.99807 0.00073 0.00854 0.00021 0.00879 4.00686 R4 3.99807 0.00073 0.00854 0.00021 0.00879 4.00686 R5 2.66593 0.00002 -0.00045 0.00022 -0.00023 2.66571 R6 2.65670 0.00000 0.00017 -0.00001 0.00017 2.65687 R7 3.54515 -0.00026 0.00088 -0.00095 -0.00010 3.54506 R8 2.66593 0.00002 -0.00045 0.00022 -0.00023 2.66571 R9 2.65670 -0.00001 0.00017 -0.00001 0.00017 2.65687 R10 3.54514 -0.00025 0.00088 -0.00095 -0.00009 3.54505 R11 2.06862 -0.00001 0.00006 -0.00002 0.00005 2.06867 R12 2.07225 0.00000 -0.00007 0.00000 -0.00008 2.07218 R13 2.91164 0.00037 -0.00219 0.00191 -0.00032 2.91131 R14 2.07225 0.00000 -0.00007 0.00000 -0.00008 2.07218 R15 2.06862 -0.00001 0.00006 -0.00002 0.00005 2.06867 A1 1.65001 -0.00015 0.00285 0.00107 0.00415 1.65416 A2 1.53072 0.00033 0.00006 -0.00014 -0.00014 1.53057 A3 3.04619 -0.00024 -0.00430 0.00100 -0.00333 3.04285 A4 3.04629 -0.00024 -0.00434 0.00098 -0.00338 3.04291 A5 1.53077 0.00033 0.00006 -0.00015 -0.00016 1.53061 A6 1.57954 -0.00047 -0.00235 -0.00105 -0.00348 1.57606 A7 2.03324 -0.00013 0.00189 0.00019 0.00200 2.03525 A8 2.10694 -0.00007 -0.00267 -0.00124 -0.00393 2.10302 A9 1.90688 0.00030 0.00143 0.00099 0.00249 1.90938 A10 1.76656 0.00006 -0.00109 0.00020 -0.00084 1.76571 A11 1.81431 -0.00010 0.00549 0.00060 0.00601 1.82032 A12 1.80209 -0.00007 -0.00459 -0.00063 -0.00525 1.79685 A13 2.03325 -0.00013 0.00190 0.00019 0.00201 2.03527 A14 2.10697 -0.00007 -0.00268 -0.00124 -0.00394 2.10303 A15 1.90686 0.00030 0.00143 0.00099 0.00249 1.90935 A16 1.76657 0.00006 -0.00108 0.00020 -0.00084 1.76573 A17 1.81431 -0.00010 0.00549 0.00060 0.00601 1.82032 A18 1.80207 -0.00007 -0.00461 -0.00063 -0.00526 1.79682 A19 1.95859 0.00006 -0.00055 0.00039 -0.00015 1.95843 A20 1.85096 0.00000 -0.00230 -0.00083 -0.00309 1.84788 A21 1.90700 -0.00006 0.00295 -0.00066 0.00225 1.90924 A22 1.87340 0.00002 -0.00006 -0.00001 -0.00007 1.87332 A23 1.94787 -0.00001 -0.00068 0.00108 0.00041 1.94828 A24 1.92329 -0.00001 0.00048 -0.00005 0.00043 1.92372 A25 1.90698 -0.00006 0.00295 -0.00066 0.00224 1.90923 A26 1.85099 0.00000 -0.00229 -0.00084 -0.00309 1.84790 A27 1.95858 0.00006 -0.00055 0.00039 -0.00015 1.95843 A28 1.92329 -0.00001 0.00048 -0.00005 0.00043 1.92373 A29 1.94787 -0.00002 -0.00069 0.00108 0.00041 1.94828 A30 1.87340 0.00002 -0.00006 -0.00001 -0.00007 1.87333 D1 -1.34984 -0.00024 0.00810 0.00276 0.01092 -1.33892 D2 0.80216 -0.00035 0.00576 0.00204 0.00784 0.80999 D3 2.88509 -0.00024 -0.00125 0.00112 -0.00006 2.88503 D4 0.64644 0.00060 0.02219 0.01811 0.04030 0.68674 D5 2.79844 0.00049 0.01986 0.01739 0.03722 2.83566 D6 -1.40181 0.00060 0.01284 0.01648 0.02932 -1.37249 D7 1.88189 -0.00003 0.01187 0.00128 0.01315 1.89504 D8 -2.24929 -0.00015 0.00953 0.00056 0.01006 -2.23923 D9 -0.16636 -0.00004 0.00251 -0.00035 0.00217 -0.16419 D10 0.64644 0.00060 0.02221 0.01812 0.04033 0.68678 D11 2.79849 0.00049 0.01990 0.01740 0.03726 2.83575 D12 -1.40180 0.00060 0.01285 0.01649 0.02935 -1.37245 D13 -1.34995 -0.00024 0.00809 0.00276 0.01091 -1.33904 D14 0.80210 -0.00036 0.00577 0.00203 0.00784 0.80993 D15 2.88499 -0.00025 -0.00127 0.00113 -0.00008 2.88491 D16 1.88170 -0.00003 0.01189 0.00130 0.01318 1.89488 D17 -2.24944 -0.00015 0.00957 0.00057 0.01011 -2.23933 D18 -0.16655 -0.00004 0.00253 -0.00033 0.00220 -0.16435 D19 0.53762 0.00001 -0.00744 0.00052 -0.00692 0.53071 D20 -1.53510 0.00005 -0.00826 0.00139 -0.00687 -1.54197 D21 2.70772 -0.00001 -0.00655 0.00170 -0.00485 2.70287 D22 -1.64423 0.00006 -0.01371 -0.00061 -0.01435 -1.65858 D23 2.56623 0.00010 -0.01453 0.00026 -0.01430 2.55193 D24 0.52586 0.00004 -0.01282 0.00057 -0.01228 0.51358 D25 2.80055 0.00006 -0.01280 -0.00081 -0.01360 2.78695 D26 0.72783 0.00009 -0.01362 0.00006 -0.01355 0.71428 D27 -1.31254 0.00004 -0.01191 0.00037 -0.01153 -1.32407 D28 2.70788 -0.00001 -0.00655 0.00168 -0.00487 2.70301 D29 -1.53494 0.00005 -0.00827 0.00137 -0.00690 -1.54184 D30 0.53777 0.00001 -0.00745 0.00051 -0.00694 0.53083 D31 0.52603 0.00004 -0.01284 0.00055 -0.01231 0.51372 D32 2.56639 0.00010 -0.01456 0.00024 -0.01434 2.55205 D33 -1.64408 0.00006 -0.01374 -0.00063 -0.01439 -1.65846 D34 -1.31238 0.00004 -0.01193 0.00035 -0.01157 -1.32395 D35 0.72798 0.00009 -0.01365 0.00004 -0.01359 0.71439 D36 2.80070 0.00006 -0.01283 -0.00082 -0.01364 2.78706 D37 -0.65814 0.00006 0.00881 -0.00023 0.00854 -0.64961 D38 1.36901 0.00002 0.00804 -0.00165 0.00636 1.37537 D39 -2.83450 0.00003 0.00784 -0.00101 0.00682 -2.82768 D40 -2.83452 0.00003 0.00784 -0.00100 0.00682 -2.82770 D41 -0.80737 -0.00001 0.00707 -0.00243 0.00464 -0.80273 D42 1.27231 0.00000 0.00687 -0.00178 0.00510 1.27741 D43 1.36899 0.00002 0.00803 -0.00165 0.00636 1.37534 D44 -2.88705 -0.00002 0.00726 -0.00307 0.00418 -2.88287 D45 -0.80737 -0.00001 0.00707 -0.00243 0.00464 -0.80273 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.021079 0.001800 NO RMS Displacement 0.007028 0.001200 NO Predicted change in Energy=-4.714536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.510592 -0.000093 -0.000082 2 17 0 1.997042 1.567303 0.390898 3 17 0 1.996629 -1.567769 -0.391480 4 15 0 -0.984529 1.401557 0.543821 5 1 0 -1.145088 1.650993 1.922910 6 1 0 -0.955277 2.710675 0.031904 7 15 0 -0.984997 -1.401378 -0.543634 8 1 0 -1.146095 -1.650645 -1.922691 9 1 0 -0.955888 -2.710542 -0.031828 10 6 0 -2.661849 -0.769965 0.011982 11 1 0 -3.479024 -1.182441 -0.588383 12 1 0 -2.794407 -1.133612 1.037949 13 6 0 -2.661721 0.770462 -0.011142 14 1 0 -2.794641 1.134135 -1.037053 15 1 0 -3.478574 1.183079 0.589563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.195252 0.000000 3 Cl 2.195247 3.231222 0.000000 4 P 2.120340 2.990088 4.310335 0.000000 5 H 3.027418 3.496719 5.058381 1.410632 0.000000 6 H 3.081892 3.186278 5.215179 1.405954 2.175973 7 P 2.120338 4.310334 2.990139 3.006494 3.927650 8 H 3.027434 5.058379 3.496883 3.927560 5.068477 9 H 3.081900 5.215214 3.186321 4.152295 4.783282 10 C 3.264541 5.226057 4.743490 2.794953 3.437040 11 H 4.202509 6.205433 5.492725 3.765826 4.447719 12 H 3.644914 5.538195 5.018545 3.153872 3.355210 13 C 3.264575 4.743487 5.226108 1.875963 2.610760 14 H 3.645044 5.018656 5.538350 2.418095 3.427761 15 H 4.202502 5.492675 6.205438 2.504014 2.727988 6 7 8 9 10 6 H 0.000000 7 P 4.152241 0.000000 8 H 4.783092 1.410632 0.000000 9 H 5.421592 1.405954 2.175988 0.000000 10 C 3.876550 1.875960 2.610760 2.584195 0.000000 11 H 4.680856 2.504018 2.728030 3.001843 1.094692 12 H 4.378707 2.418071 3.427775 2.647883 1.096549 13 C 2.584227 2.794967 3.436990 3.876556 1.540601 14 H 2.647906 3.153902 3.355154 4.378702 2.178005 15 H 3.001927 3.765831 4.447682 4.680850 2.194315 11 12 13 14 15 11 H 0.000000 12 H 1.765231 0.000000 13 C 2.194317 2.178003 0.000000 14 H 2.456870 3.073810 1.096548 0.000000 15 H 2.642583 2.456866 1.094691 1.765231 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.475273 0.000010 -0.000008 2 17 0 1.961493 -1.614037 0.071651 3 17 0 1.961541 1.614005 -0.071669 4 15 0 -1.020082 -1.498293 -0.121836 5 1 0 -1.180870 -2.130305 -1.372672 6 1 0 -0.990901 -2.607292 0.741862 7 15 0 -1.020081 1.498304 0.121911 8 1 0 -1.180950 2.130194 1.372799 9 1 0 -0.990902 2.607371 -0.741700 10 6 0 -2.697084 0.735001 -0.230586 11 1 0 -3.514126 1.301562 0.227456 12 1 0 -2.829752 0.791269 -1.317625 13 6 0 -2.697123 -0.734985 0.230489 14 1 0 -2.829934 -0.791254 1.317510 15 1 0 -3.514110 -1.301535 -0.227663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3555753 0.8768280 0.5451438 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.5444535937 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 0.000000 0.000000 Ang= 0.01 deg. 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 ints in memory in canonical form, NReq=81119809. 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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -3192.35061046 A.U. after 13 cycles NFock= 13 Conv=0.39D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.011347679 -0.000000347 -0.000004742 2 17 -0.002817229 0.001813790 0.002010287 3 17 -0.002818654 -0.001813517 -0.002008676 4 15 -0.002992248 -0.002097720 -0.003201930 5 1 -0.000070908 -0.000216992 0.000048579 6 1 0.000082443 0.000056067 0.000168727 7 15 -0.002992558 0.002098780 0.003207298 8 1 -0.000070170 0.000216417 -0.000048553 9 1 0.000083566 -0.000056603 -0.000170072 10 6 0.000151169 -0.000589357 -0.000303973 11 1 -0.000016874 0.000034279 0.000053890 12 1 -0.000011356 0.000165528 0.000067628 13 6 0.000153327 0.000589229 0.000303267 14 1 -0.000010929 -0.000165338 -0.000067742 15 1 -0.000017258 -0.000034216 -0.000053990 ------------------------------------------------------------------- Cartesian Forces: Max 0.011347679 RMS 0.002148611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706410 RMS 0.000208107 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -9.23D-05 DEPred=-4.71D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.0162D+00 3.2612D-01 Trust test= 1.96D+00 RLast= 1.09D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00680 0.01735 0.02196 0.03572 Eigenvalues --- 0.04739 0.04883 0.05121 0.05786 0.06161 Eigenvalues --- 0.06543 0.07146 0.07253 0.07734 0.07766 Eigenvalues --- 0.08230 0.09762 0.10040 0.10135 0.11261 Eigenvalues --- 0.12109 0.14645 0.14727 0.15939 0.19605 Eigenvalues --- 0.20579 0.21476 0.21568 0.21590 0.21801 Eigenvalues --- 0.21825 0.21889 0.22257 0.22899 0.26606 Eigenvalues --- 0.34037 0.34053 0.34388 0.34401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.28707997D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.45992 -2.80312 0.21444 0.18037 -0.05161 Iteration 1 RMS(Cart)= 0.00713135 RMS(Int)= 0.00172592 Iteration 2 RMS(Cart)= 0.00034681 RMS(Int)= 0.00016131 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00016131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14843 -0.00025 -0.00978 0.00142 -0.00836 4.14006 R2 4.14841 -0.00025 -0.00976 0.00142 -0.00834 4.14007 R3 4.00686 -0.00006 0.01434 0.00133 0.01579 4.02265 R4 4.00686 -0.00006 0.01434 0.00133 0.01579 4.02265 R5 2.66571 0.00002 -0.00014 -0.00013 -0.00026 2.66544 R6 2.65687 -0.00001 0.00024 0.00010 0.00035 2.65721 R7 3.54506 -0.00027 -0.00188 -0.00023 -0.00220 3.54286 R8 2.66571 0.00002 -0.00013 -0.00013 -0.00026 2.66545 R9 2.65687 -0.00001 0.00024 0.00010 0.00034 2.65721 R10 3.54505 -0.00027 -0.00186 -0.00023 -0.00218 3.54287 R11 2.06867 -0.00003 0.00003 -0.00016 -0.00013 2.06854 R12 2.07218 0.00001 -0.00017 0.00013 -0.00005 2.07213 R13 2.91131 0.00026 0.00132 -0.00174 -0.00053 2.91078 R14 2.07218 0.00001 -0.00017 0.00013 -0.00004 2.07213 R15 2.06867 -0.00003 0.00003 -0.00016 -0.00013 2.06854 A1 1.65416 -0.00004 0.00681 0.00449 0.01214 1.66630 A2 1.53057 0.00016 0.00094 -0.00093 -0.00026 1.53031 A3 3.04285 -0.00011 -0.00544 -0.00249 -0.00822 3.03464 A4 3.04291 -0.00011 -0.00554 -0.00250 -0.00833 3.03458 A5 1.53061 0.00016 0.00091 -0.00093 -0.00031 1.53030 A6 1.57606 -0.00027 -0.00814 -0.00241 -0.01090 1.56516 A7 2.03525 -0.00006 0.00142 -0.00076 0.00057 2.03582 A8 2.10302 -0.00010 -0.00602 -0.00013 -0.00623 2.09679 A9 1.90938 0.00026 0.00531 0.00156 0.00725 1.91663 A10 1.76571 0.00006 -0.00071 -0.00066 -0.00134 1.76437 A11 1.82032 -0.00028 0.00838 -0.00091 0.00725 1.82757 A12 1.79685 0.00009 -0.00784 0.00085 -0.00702 1.78983 A13 2.03527 -0.00006 0.00143 -0.00076 0.00059 2.03585 A14 2.10303 -0.00010 -0.00603 -0.00014 -0.00625 2.09678 A15 1.90935 0.00026 0.00531 0.00156 0.00726 1.91661 A16 1.76573 0.00006 -0.00071 -0.00066 -0.00134 1.76439 A17 1.82032 -0.00028 0.00837 -0.00091 0.00724 1.82756 A18 1.79682 0.00009 -0.00783 0.00086 -0.00701 1.78981 A19 1.95843 0.00013 0.00098 0.00034 0.00135 1.95978 A20 1.84788 0.00006 -0.00437 0.00115 -0.00319 1.84469 A21 1.90924 -0.00013 0.00106 -0.00058 0.00042 1.90967 A22 1.87332 0.00000 0.00066 0.00007 0.00074 1.87406 A23 1.94828 -0.00005 0.00128 -0.00044 0.00082 1.94910 A24 1.92372 0.00000 0.00005 -0.00046 -0.00038 1.92335 A25 1.90923 -0.00013 0.00106 -0.00057 0.00043 1.90965 A26 1.84790 0.00005 -0.00438 0.00115 -0.00320 1.84470 A27 1.95843 0.00013 0.00099 0.00034 0.00136 1.95978 A28 1.92373 0.00000 0.00005 -0.00046 -0.00037 1.92335 A29 1.94828 -0.00005 0.00128 -0.00044 0.00082 1.94910 A30 1.87333 0.00000 0.00066 0.00007 0.00073 1.87406 D1 -1.33892 -0.00033 0.01424 -0.00214 0.01241 -1.32652 D2 0.80999 -0.00039 0.00869 -0.00406 0.00488 0.81487 D3 2.88503 -0.00012 -0.00172 -0.00164 -0.00299 2.88204 D4 0.68674 0.00050 0.07448 0.02576 0.10019 0.78693 D5 2.83566 0.00043 0.06893 0.02384 0.09267 2.92833 D6 -1.37249 0.00071 0.05852 0.02626 0.08480 -1.28770 D7 1.89504 -0.00025 0.01738 -0.00075 0.01656 1.91160 D8 -2.23923 -0.00032 0.01183 -0.00267 0.00903 -2.23020 D9 -0.16419 -0.00005 0.00142 -0.00024 0.00116 -0.16303 D10 0.68678 0.00050 0.07454 0.02578 0.10027 0.78705 D11 2.83575 0.00043 0.06899 0.02385 0.09274 2.92849 D12 -1.37245 0.00071 0.05858 0.02628 0.08487 -1.28758 D13 -1.33904 -0.00033 0.01423 -0.00214 0.01240 -1.32664 D14 0.80993 -0.00040 0.00867 -0.00406 0.00487 0.81480 D15 2.88491 -0.00012 -0.00173 -0.00163 -0.00300 2.88192 D16 1.89488 -0.00025 0.01746 -0.00072 0.01666 1.91154 D17 -2.23933 -0.00032 0.01191 -0.00265 0.00912 -2.23021 D18 -0.16435 -0.00004 0.00150 -0.00022 0.00126 -0.16309 D19 0.53071 0.00003 -0.00537 0.00081 -0.00449 0.52622 D20 -1.54197 0.00007 -0.00351 0.00100 -0.00249 -1.54446 D21 2.70287 -0.00003 -0.00224 0.00005 -0.00216 2.70071 D22 -1.65858 0.00012 -0.01530 0.00140 -0.01387 -1.67245 D23 2.55193 0.00016 -0.01344 0.00159 -0.01187 2.54006 D24 0.51358 0.00006 -0.01217 0.00064 -0.01154 0.50204 D25 2.78695 0.00011 -0.01450 0.00211 -0.01233 2.77463 D26 0.71428 0.00015 -0.01264 0.00230 -0.01033 0.70395 D27 -1.32407 0.00005 -0.01137 0.00135 -0.01000 -1.33407 D28 2.70301 -0.00004 -0.00230 0.00003 -0.00224 2.70077 D29 -1.54184 0.00007 -0.00357 0.00098 -0.00257 -1.54441 D30 0.53083 0.00003 -0.00543 0.00079 -0.00457 0.52626 D31 0.51372 0.00006 -0.01225 0.00061 -0.01164 0.50207 D32 2.55205 0.00016 -0.01352 0.00157 -0.01197 2.54008 D33 -1.65846 0.00012 -0.01538 0.00137 -0.01397 -1.67243 D34 -1.32395 0.00005 -0.01145 0.00133 -0.01010 -1.33404 D35 0.71439 0.00015 -0.01271 0.00228 -0.01042 0.70397 D36 2.78706 0.00011 -0.01457 0.00209 -0.01242 2.77464 D37 -0.64961 0.00007 0.00769 -0.00025 0.00742 -0.64219 D38 1.37537 0.00006 0.00306 0.00055 0.00359 1.37895 D39 -2.82768 0.00003 0.00474 0.00005 0.00479 -2.82289 D40 -2.82770 0.00003 0.00475 0.00005 0.00480 -2.82290 D41 -0.80273 0.00002 0.00011 0.00085 0.00097 -0.80176 D42 1.27741 -0.00001 0.00179 0.00035 0.00216 1.27957 D43 1.37534 0.00006 0.00307 0.00055 0.00360 1.37895 D44 -2.88287 0.00005 -0.00157 0.00135 -0.00023 -2.88310 D45 -0.80273 0.00002 0.00011 0.00085 0.00096 -0.80176 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.023620 0.001800 NO RMS Displacement 0.007106 0.001200 NO Predicted change in Energy=-8.358156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.523091 -0.000061 -0.000137 2 17 0 1.996764 1.573776 0.388514 3 17 0 1.996299 -1.574258 -0.389125 4 15 0 -0.986128 1.398014 0.546656 5 1 0 -1.137283 1.659026 1.924521 6 1 0 -0.961363 2.703630 0.025142 7 15 0 -0.986586 -1.397827 -0.546456 8 1 0 -1.138308 -1.658787 -1.924271 9 1 0 -0.961906 -2.703446 -0.024953 10 6 0 -2.664243 -0.769880 0.006754 11 1 0 -3.480437 -1.179085 -0.597049 12 1 0 -2.796716 -1.140076 1.030362 13 6 0 -2.664107 0.770388 -0.005928 14 1 0 -2.796905 1.140610 -1.029484 15 1 0 -3.479997 1.179737 0.598189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.190827 0.000000 3 Cl 2.190833 3.242659 0.000000 4 P 2.128694 2.992248 4.313346 0.000000 5 H 3.035411 3.491252 5.062254 1.410492 0.000000 6 H 3.084507 3.187337 5.217250 1.406137 2.174807 7 P 2.128695 4.313348 2.992237 3.001937 3.933547 8 H 3.035442 5.062322 3.491358 3.933531 5.081445 9 H 3.084498 5.217213 3.187266 4.141172 4.781461 10 C 3.278989 5.231008 4.745987 2.794159 3.450945 11 H 4.215999 6.208809 5.494910 3.764450 4.461341 12 H 3.658235 5.545666 5.017613 3.155012 3.374642 13 C 3.279002 4.746023 5.231021 1.874800 2.616774 14 H 3.658286 5.017729 5.545753 2.414412 3.427717 15 H 4.215997 5.494919 6.208791 2.503933 2.734444 6 7 8 9 10 6 H 0.000000 7 P 4.141173 0.000000 8 H 4.781443 1.410494 0.000000 9 H 5.407308 1.406135 2.174820 0.000000 10 C 3.868515 1.874805 2.616771 2.576361 0.000000 11 H 4.669939 2.503938 2.734447 2.998995 1.094624 12 H 4.376421 2.414407 3.427715 2.631414 1.096525 13 C 2.576379 2.794173 3.450940 3.868510 1.540320 14 H 2.631441 3.155034 3.374642 4.376423 2.177467 15 H 2.999025 3.764459 4.461337 4.669925 2.194597 11 12 13 14 15 11 H 0.000000 12 H 1.765634 0.000000 13 C 2.194599 2.177465 0.000000 14 H 2.456665 3.073189 1.096525 0.000000 15 H 2.644359 2.456660 1.094623 1.765634 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.485458 -0.000004 0.000032 2 17 0 1.958904 -1.619565 0.075545 3 17 0 1.958893 1.619570 -0.075594 4 15 0 -1.023993 -1.495688 -0.125767 5 1 0 -1.175383 -2.138290 -1.372215 6 1 0 -0.999289 -2.598707 0.745990 7 15 0 -1.023987 1.495689 0.125809 8 1 0 -1.175475 2.138269 1.372257 9 1 0 -0.999246 2.598707 -0.745945 10 6 0 -2.701794 0.736435 -0.225459 11 1 0 -3.517854 1.300777 0.236887 12 1 0 -2.834381 0.799791 -1.312093 13 6 0 -2.701822 -0.736432 0.225372 14 1 0 -2.834505 -0.799791 1.311994 15 1 0 -3.517846 -1.300765 -0.237049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3524679 0.8751660 0.5440381 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.6639196768 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000000 -0.000003 Ang= -0.01 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35081313 A.U. after 13 cycles NFock= 13 Conv=0.59D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.006105703 -0.000002764 -0.000000317 2 17 -0.001898215 0.001833341 0.002054079 3 17 -0.001898914 -0.001831754 -0.002054378 4 15 -0.001068991 -0.001537577 -0.003803025 5 1 -0.000352136 -0.000445636 0.000092975 6 1 0.000226505 0.000122333 0.000375964 7 15 -0.001071011 0.001540171 0.003804807 8 1 -0.000351039 0.000445180 -0.000092668 9 1 0.000227088 -0.000122940 -0.000376828 10 6 0.000170948 -0.000208834 -0.000200922 11 1 0.000001179 -0.000013253 0.000035828 12 1 -0.000131631 0.000126665 0.000046888 13 6 0.000170809 0.000208207 0.000200344 14 1 -0.000131475 -0.000126619 -0.000046860 15 1 0.000001182 0.000013479 -0.000035887 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105703 RMS 0.001468090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194160 RMS 0.000309247 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -2.03D-04 DEPred=-8.36D-05 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.0162D+00 7.1054D-01 Trust test= 2.42D+00 RLast= 2.37D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00503 0.01734 0.01740 0.03765 Eigenvalues --- 0.04809 0.04881 0.05132 0.05807 0.06138 Eigenvalues --- 0.06545 0.07130 0.07213 0.07768 0.07789 Eigenvalues --- 0.08044 0.09812 0.10097 0.10213 0.11207 Eigenvalues --- 0.12134 0.14727 0.15185 0.16182 0.20623 Eigenvalues --- 0.21403 0.21477 0.21589 0.21788 0.21825 Eigenvalues --- 0.21890 0.22027 0.22274 0.26594 0.27144 Eigenvalues --- 0.34037 0.34053 0.34388 0.34399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.04028282D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.48995 -4.73126 1.87528 0.67479 -0.30875 Iteration 1 RMS(Cart)= 0.00813571 RMS(Int)= 0.00227800 Iteration 2 RMS(Cart)= 0.00059381 RMS(Int)= 0.00033498 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00033497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14006 0.00040 -0.00947 0.00271 -0.00676 4.13330 R2 4.14007 0.00040 -0.00945 0.00272 -0.00673 4.13334 R3 4.02265 -0.00119 0.01116 0.00297 0.01424 4.03688 R4 4.02265 -0.00119 0.01117 0.00297 0.01424 4.03689 R5 2.66544 0.00005 0.00013 0.00014 0.00026 2.66571 R6 2.65721 -0.00002 0.00042 -0.00021 0.00020 2.65742 R7 3.54286 -0.00016 -0.00565 0.00080 -0.00498 3.53788 R8 2.66545 0.00005 0.00013 0.00014 0.00026 2.66571 R9 2.65721 -0.00002 0.00041 -0.00021 0.00020 2.65741 R10 3.54287 -0.00016 -0.00564 0.00080 -0.00497 3.53790 R11 2.06854 -0.00002 -0.00046 0.00024 -0.00022 2.06832 R12 2.07213 0.00002 0.00006 0.00006 0.00012 2.07225 R13 2.91078 0.00020 0.00055 0.00056 0.00114 2.91192 R14 2.07213 0.00002 0.00006 0.00006 0.00012 2.07225 R15 2.06854 -0.00002 -0.00046 0.00024 -0.00021 2.06832 A1 1.66630 0.00026 0.02013 0.00265 0.02334 1.68964 A2 1.53031 -0.00028 -0.00119 -0.00290 -0.00430 1.52601 A3 3.03464 0.00015 -0.01057 0.00668 -0.00536 3.02928 A4 3.03458 0.00016 -0.01072 0.00670 -0.00550 3.02908 A5 1.53030 -0.00028 -0.00126 -0.00289 -0.00440 1.52591 A6 1.56516 0.00026 -0.01719 0.00166 -0.01581 1.54935 A7 2.03582 0.00010 -0.00356 0.00100 -0.00245 2.03337 A8 2.09679 -0.00008 -0.00601 0.00058 -0.00560 2.09119 A9 1.91663 0.00001 0.01205 -0.00217 0.01011 1.92674 A10 1.76437 0.00003 -0.00073 -0.00034 -0.00112 1.76326 A11 1.82757 -0.00048 0.00224 -0.00103 0.00097 1.82854 A12 1.78983 0.00040 -0.00396 0.00200 -0.00181 1.78802 A13 2.03585 0.00010 -0.00356 0.00099 -0.00246 2.03339 A14 2.09678 -0.00008 -0.00604 0.00058 -0.00563 2.09115 A15 1.91661 0.00002 0.01208 -0.00217 0.01014 1.92675 A16 1.76439 0.00003 -0.00075 -0.00034 -0.00114 1.76325 A17 1.82756 -0.00048 0.00223 -0.00103 0.00095 1.82851 A18 1.78981 0.00040 -0.00392 0.00200 -0.00177 1.78804 A19 1.95978 0.00012 0.00405 -0.00212 0.00205 1.96183 A20 1.84469 0.00009 0.00001 0.00015 0.00012 1.84481 A21 1.90967 -0.00016 -0.00552 0.00087 -0.00481 1.90486 A22 1.87406 -0.00004 0.00192 -0.00086 0.00103 1.87509 A23 1.94910 -0.00005 0.00157 0.00039 0.00192 1.95101 A24 1.92335 0.00005 -0.00204 0.00160 -0.00031 1.92304 A25 1.90965 -0.00016 -0.00549 0.00087 -0.00478 1.90487 A26 1.84470 0.00009 -0.00002 0.00014 0.00008 1.84478 A27 1.95978 0.00012 0.00406 -0.00212 0.00206 1.96185 A28 1.92335 0.00005 -0.00204 0.00160 -0.00031 1.92304 A29 1.94910 -0.00005 0.00157 0.00039 0.00192 1.95102 A30 1.87406 -0.00004 0.00191 -0.00086 0.00103 1.87509 D1 -1.32652 -0.00042 0.00388 0.00551 0.01013 -1.31639 D2 0.81487 -0.00036 -0.00666 0.00656 0.00063 0.81550 D3 2.88204 0.00014 -0.00609 0.00785 0.00272 2.88475 D4 0.78693 0.00028 0.14874 0.04021 0.18880 0.97574 D5 2.92833 0.00034 0.13820 0.04127 0.17931 3.10763 D6 -1.28770 0.00083 0.13877 0.04255 0.18139 -1.10631 D7 1.91160 -0.00059 0.00711 -0.00248 0.00434 1.91593 D8 -2.23020 -0.00053 -0.00343 -0.00143 -0.00516 -2.23536 D9 -0.16303 -0.00004 -0.00286 -0.00015 -0.00308 -0.16611 D10 0.78705 0.00028 0.14886 0.04022 0.18894 0.97599 D11 2.92849 0.00034 0.13826 0.04127 0.17938 3.10787 D12 -1.28758 0.00083 0.13889 0.04256 0.18153 -1.10605 D13 -1.32664 -0.00041 0.00390 0.00554 0.01020 -1.31644 D14 0.81480 -0.00036 -0.00669 0.00659 0.00064 0.81544 D15 2.88192 0.00014 -0.00606 0.00788 0.00278 2.88470 D16 1.91154 -0.00059 0.00727 -0.00247 0.00451 1.91605 D17 -2.23021 -0.00054 -0.00333 -0.00141 -0.00505 -2.23526 D18 -0.16309 -0.00004 -0.00270 -0.00013 -0.00290 -0.16599 D19 0.52622 0.00003 0.00669 0.00088 0.00768 0.53390 D20 -1.54446 0.00000 0.01195 -0.00153 0.01045 -1.53401 D21 2.70071 -0.00006 0.00755 0.00052 0.00808 2.70879 D22 -1.67245 0.00021 0.00229 0.00159 0.00406 -1.66840 D23 2.54006 0.00018 0.00755 -0.00081 0.00682 2.54688 D24 0.50204 0.00012 0.00316 0.00124 0.00446 0.50650 D25 2.77463 0.00019 0.00382 0.00160 0.00557 2.78020 D26 0.70395 0.00017 0.00908 -0.00080 0.00834 0.71229 D27 -1.33407 0.00010 0.00468 0.00125 0.00597 -1.32810 D28 2.70077 -0.00006 0.00739 0.00050 0.00791 2.70867 D29 -1.54441 0.00000 0.01180 -0.00155 0.01029 -1.53412 D30 0.52626 0.00003 0.00656 0.00086 0.00754 0.53381 D31 0.50207 0.00012 0.00299 0.00123 0.00428 0.50635 D32 2.54008 0.00018 0.00740 -0.00082 0.00666 2.54675 D33 -1.67243 0.00021 0.00215 0.00159 0.00391 -1.66852 D34 -1.33404 0.00010 0.00453 0.00123 0.00580 -1.32824 D35 0.70397 0.00017 0.00894 -0.00082 0.00819 0.71215 D36 2.77464 0.00020 0.00369 0.00159 0.00544 2.78008 D37 -0.64219 0.00004 -0.00305 -0.00219 -0.00517 -0.64736 D38 1.37895 0.00008 -0.00744 -0.00061 -0.00801 1.37094 D39 -2.82289 0.00004 -0.00538 -0.00037 -0.00569 -2.82858 D40 -2.82290 0.00004 -0.00535 -0.00037 -0.00565 -2.82855 D41 -0.80176 0.00008 -0.00974 0.00121 -0.00848 -0.81025 D42 1.27957 0.00004 -0.00768 0.00145 -0.00616 1.27341 D43 1.37895 0.00008 -0.00741 -0.00060 -0.00798 1.37097 D44 -2.88310 0.00013 -0.01181 0.00098 -0.01081 -2.89391 D45 -0.80176 0.00008 -0.00975 0.00122 -0.00849 -0.81025 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.034317 0.001800 NO RMS Displacement 0.008560 0.001200 NO Predicted change in Energy=-2.912686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.538431 -0.000011 -0.000199 2 17 0 1.990772 1.584071 0.406547 3 17 0 1.990190 -1.584570 -0.407284 4 15 0 -0.988003 1.391690 0.544444 5 1 0 -1.138805 1.653292 1.922379 6 1 0 -0.961385 2.697823 0.024027 7 15 0 -0.988442 -1.391493 -0.544181 8 1 0 -1.139814 -1.653207 -1.922033 9 1 0 -0.961809 -2.697577 -0.023653 10 6 0 -2.665126 -0.770136 0.010520 11 1 0 -3.482454 -1.184150 -0.588243 12 1 0 -2.792151 -1.135006 1.036795 13 6 0 -2.664970 0.770653 -0.009715 14 1 0 -2.792222 1.135546 -1.035955 15 1 0 -3.482040 1.184836 0.589286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.187248 0.000000 3 Cl 2.187271 3.271484 0.000000 4 P 2.136227 2.988164 4.316659 0.000000 5 H 3.040203 3.478044 5.069684 1.410631 0.000000 6 H 3.086801 3.178364 5.218881 1.406245 2.173997 7 P 2.136231 4.316664 2.988021 2.988514 3.921383 8 H 3.040232 5.069795 3.477945 3.921474 5.070744 9 H 3.086767 5.218746 3.178090 4.128623 4.769531 10 C 3.294842 5.232257 4.744452 2.787707 3.443525 11 H 4.232670 6.213602 5.490256 3.760348 4.454996 12 H 3.668289 5.537774 5.015801 3.143494 3.360419 13 C 3.294812 4.744561 5.232175 1.872164 2.615572 14 H 3.668178 5.015877 5.537664 2.412152 3.428351 15 H 4.232675 5.490396 6.213538 2.503002 2.736300 6 7 8 9 10 6 H 0.000000 7 P 4.128692 0.000000 8 H 4.769743 1.410633 0.000000 9 H 5.395611 1.406241 2.173993 0.000000 10 C 3.863891 1.872176 2.615560 2.572447 0.000000 11 H 4.669087 2.503003 2.736234 2.993806 1.094509 12 H 4.366690 2.412185 3.428326 2.629891 1.096589 13 C 2.572416 2.787701 3.443568 3.863880 1.540922 14 H 2.629874 3.143468 3.360466 4.366692 2.177817 15 H 2.993718 3.760351 4.455023 4.669088 2.196414 11 12 13 14 15 11 H 0.000000 12 H 1.766263 0.000000 13 C 2.196413 2.177819 0.000000 14 H 2.461271 3.074362 1.096590 0.000000 15 H 2.645499 2.461276 1.094510 1.766263 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.499373 -0.000030 0.000067 2 17 0 1.951495 -1.634316 0.067157 3 17 0 1.951351 1.634408 -0.067219 4 15 0 -1.027284 -1.489452 -0.119961 5 1 0 -1.178341 -2.137233 -1.363923 6 1 0 -1.000704 -2.590058 0.754958 7 15 0 -1.027277 1.489419 0.119928 8 1 0 -1.178394 2.137326 1.363820 9 1 0 -1.000605 2.589939 -0.755090 10 6 0 -2.704112 0.734744 -0.231831 11 1 0 -3.521301 1.303934 0.222234 12 1 0 -2.831273 0.788220 -1.319708 13 6 0 -2.704100 -0.734771 0.231814 14 1 0 -2.831215 -0.788245 1.319698 15 1 0 -3.521309 -1.303964 -0.222213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3454927 0.8760743 0.5431457 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.0586664984 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000002 -0.000008 Ang= -0.01 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35118822 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000066658 -0.000005920 0.000005079 2 17 -0.000628705 0.001411678 0.001877665 3 17 -0.000627379 -0.001408594 -0.001879966 4 15 0.001098753 -0.000379826 -0.003420979 5 1 -0.000503856 -0.000541926 0.000065595 6 1 0.000208142 0.000122610 0.000413085 7 15 0.001096554 0.000383102 0.003416214 8 1 -0.000502720 0.000542194 -0.000064995 9 1 0.000206634 -0.000122712 -0.000411980 10 6 -0.000010983 0.000682002 0.000029568 11 1 0.000031148 -0.000048531 -0.000039256 12 1 -0.000225536 0.000110977 -0.000002136 13 6 -0.000014328 -0.000682687 -0.000029797 14 1 -0.000226160 -0.000111094 0.000002440 15 1 0.000031775 0.000048726 0.000039463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420979 RMS 0.000949077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880502 RMS 0.000431252 Search for a local minimum. Step number 13 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 12 13 DE= -3.75D-04 DEPred=-2.91D-05 R= 1.29D+01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 2.0162D+00 1.3585D+00 Trust test= 1.29D+01 RLast= 4.53D-01 DXMaxT set to 1.36D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00393 0.01689 0.01759 0.04069 Eigenvalues --- 0.04894 0.04929 0.05155 0.05892 0.06102 Eigenvalues --- 0.06534 0.07116 0.07121 0.07723 0.07747 Eigenvalues --- 0.07830 0.09905 0.10167 0.10350 0.11118 Eigenvalues --- 0.12152 0.14727 0.16236 0.16647 0.17570 Eigenvalues --- 0.20683 0.21479 0.21520 0.21589 0.21796 Eigenvalues --- 0.21825 0.21891 0.22189 0.23230 0.26705 Eigenvalues --- 0.34037 0.34054 0.34388 0.34397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.09029899D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.75000 0.00000 0.00097 0.00236 0.24667 Iteration 1 RMS(Cart)= 0.02006769 RMS(Int)= 0.01908689 Iteration 2 RMS(Cart)= 0.00444239 RMS(Int)= 0.00107969 Iteration 3 RMS(Cart)= 0.00005525 RMS(Int)= 0.00107916 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00107916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13330 0.00095 0.00484 -0.00347 0.00138 4.13467 R2 4.13334 0.00095 0.00482 -0.00340 0.00142 4.13476 R3 4.03688 -0.00188 -0.01415 0.01566 0.00061 4.03749 R4 4.03689 -0.00188 -0.01416 0.01567 0.00062 4.03751 R5 2.66571 0.00002 0.00032 0.00015 0.00047 2.66618 R6 2.65742 -0.00004 -0.00029 -0.00009 -0.00038 2.65704 R7 3.53788 0.00020 0.00086 -0.00554 -0.00400 3.53388 R8 2.66571 0.00002 0.00032 0.00015 0.00047 2.66618 R9 2.65741 -0.00004 -0.00029 -0.00010 -0.00038 2.65703 R10 3.53790 0.00020 0.00084 -0.00552 -0.00399 3.53391 R11 2.06832 0.00002 0.00002 -0.00017 -0.00015 2.06817 R12 2.07225 -0.00001 0.00002 0.00018 0.00020 2.07245 R13 2.91192 -0.00028 0.00128 -0.00012 0.00199 2.91391 R14 2.07225 -0.00001 0.00002 0.00018 0.00020 2.07246 R15 2.06832 0.00002 0.00002 -0.00017 -0.00015 2.06817 A1 1.68964 0.00027 -0.01206 0.03703 0.01957 1.70921 A2 1.52601 -0.00057 0.00191 -0.01157 -0.00759 1.51842 A3 3.02928 0.00048 0.00614 0.00543 0.00904 3.03831 A4 3.02908 0.00049 0.00623 0.00528 0.00897 3.03805 A5 1.52591 -0.00056 0.00196 -0.01173 -0.00769 1.51822 A6 1.54935 0.00079 0.00795 -0.01884 -0.00839 1.54096 A7 2.03337 0.00025 -0.00211 -0.00206 -0.00372 2.02965 A8 2.09119 0.00003 0.00620 -0.00718 -0.00030 2.09089 A9 1.92674 -0.00036 -0.00558 0.01119 0.00362 1.93036 A10 1.76326 -0.00003 0.00165 -0.00086 0.00043 1.76369 A11 1.82854 -0.00052 -0.00757 -0.00251 -0.00862 1.81992 A12 1.78802 0.00060 0.00674 0.00138 0.00844 1.79646 A13 2.03339 0.00025 -0.00213 -0.00208 -0.00376 2.02963 A14 2.09115 0.00003 0.00622 -0.00722 -0.00032 2.09083 A15 1.92675 -0.00036 -0.00559 0.01124 0.00367 1.93042 A16 1.76325 -0.00002 0.00165 -0.00088 0.00041 1.76366 A17 1.82851 -0.00052 -0.00756 -0.00253 -0.00863 1.81988 A18 1.78804 0.00060 0.00674 0.00144 0.00850 1.79655 A19 1.96183 0.00002 -0.00004 0.00118 0.00074 1.96257 A20 1.84481 0.00011 0.00349 0.00337 0.00677 1.85158 A21 1.90486 -0.00005 -0.00214 -0.00734 -0.00870 1.89615 A22 1.87509 -0.00004 0.00003 0.00109 0.00123 1.87633 A23 1.95101 -0.00007 -0.00057 0.00270 0.00214 1.95316 A24 1.92304 0.00004 -0.00053 -0.00082 -0.00181 1.92123 A25 1.90487 -0.00005 -0.00214 -0.00731 -0.00866 1.89621 A26 1.84478 0.00011 0.00350 0.00332 0.00672 1.85151 A27 1.96185 0.00002 -0.00005 0.00119 0.00075 1.96259 A28 1.92304 0.00004 -0.00053 -0.00082 -0.00182 1.92122 A29 1.95102 -0.00007 -0.00057 0.00270 0.00215 1.95317 A30 1.87509 -0.00004 0.00003 0.00108 0.00123 1.87632 D1 -1.31639 -0.00033 -0.01601 0.02740 0.00934 -1.30705 D2 0.81550 -0.00009 -0.00966 0.01726 0.00603 0.82153 D3 2.88475 0.00046 -0.00064 0.02344 0.02051 2.90527 D4 0.97574 -0.00002 -0.09779 0.36871 0.27114 1.24688 D5 3.10763 0.00022 -0.09144 0.35857 0.26783 -2.90772 D6 -1.10631 0.00076 -0.08243 0.36474 0.28232 -0.82399 D7 1.91593 -0.00077 -0.01779 -0.00152 -0.01887 1.89706 D8 -2.23536 -0.00052 -0.01144 -0.01166 -0.02218 -2.25754 D9 -0.16611 0.00002 -0.00242 -0.00549 -0.00769 -0.17380 D10 0.97599 -0.00002 -0.09786 0.36894 0.27130 1.24729 D11 3.10787 0.00022 -0.09152 0.35871 0.26790 -2.90742 D12 -1.10605 0.00076 -0.08249 0.36498 0.28249 -0.82357 D13 -1.31644 -0.00032 -0.01601 0.02759 0.00952 -1.30692 D14 0.81544 -0.00008 -0.00967 0.01736 0.00611 0.82155 D15 2.88470 0.00046 -0.00064 0.02363 0.02071 2.90541 D16 1.91605 -0.00077 -0.01788 -0.00125 -0.01869 1.89736 D17 -2.23526 -0.00053 -0.01154 -0.01148 -0.02209 -2.25735 D18 -0.16599 0.00001 -0.00250 -0.00522 -0.00750 -0.17349 D19 0.53390 0.00001 0.00798 0.01513 0.02262 0.55652 D20 -1.53401 -0.00007 0.00779 0.01799 0.02551 -1.50850 D21 2.70879 -0.00010 0.00565 0.01406 0.01954 2.72833 D22 -1.66840 0.00025 0.01823 0.01259 0.03062 -1.63778 D23 2.54688 0.00018 0.01805 0.01546 0.03351 2.58039 D24 0.50650 0.00014 0.01590 0.01152 0.02753 0.53403 D25 2.78020 0.00023 0.01665 0.01381 0.02999 2.81019 D26 0.71229 0.00016 0.01646 0.01667 0.03288 0.74517 D27 -1.32810 0.00012 0.01431 0.01274 0.02691 -1.30119 D28 2.70867 -0.00010 0.00571 0.01379 0.01933 2.72800 D29 -1.53412 -0.00007 0.00786 0.01775 0.02533 -1.50878 D30 0.53381 0.00001 0.00804 0.01491 0.02246 0.55626 D31 0.50635 0.00014 0.01599 0.01126 0.02736 0.53371 D32 2.54675 0.00018 0.01813 0.01522 0.03336 2.58011 D33 -1.66852 0.00025 0.01832 0.01238 0.03049 -1.63803 D34 -1.32824 0.00012 0.01440 0.01248 0.02674 -1.30150 D35 0.71215 0.00016 0.01655 0.01645 0.03275 0.74490 D36 2.78008 0.00023 0.01673 0.01360 0.02987 2.80995 D37 -0.64736 -0.00003 -0.01082 -0.01309 -0.02403 -0.67140 D38 1.37094 0.00009 -0.00814 -0.01376 -0.02192 1.34902 D39 -2.82858 0.00002 -0.00882 -0.01119 -0.02019 -2.84877 D40 -2.82855 0.00002 -0.00883 -0.01114 -0.02015 -2.84870 D41 -0.81025 0.00014 -0.00614 -0.01181 -0.01804 -0.82828 D42 1.27341 0.00008 -0.00683 -0.00924 -0.01631 1.25710 D43 1.37097 0.00009 -0.00814 -0.01371 -0.02188 1.34909 D44 -2.89391 0.00021 -0.00546 -0.01437 -0.01977 -2.91368 D45 -0.81025 0.00014 -0.00614 -0.01181 -0.01804 -0.82829 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.108286 0.001800 NO RMS Displacement 0.024187 0.001200 NO Predicted change in Energy=-2.720639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.543944 0.000030 -0.000220 2 17 0 1.980757 1.583594 0.463602 3 17 0 1.980045 -1.584082 -0.464587 4 15 0 -0.988988 1.388551 0.535478 5 1 0 -1.154653 1.635089 1.914739 6 1 0 -0.951685 2.699994 0.029830 7 15 0 -0.989411 -1.388354 -0.535092 8 1 0 -1.155579 -1.635146 -1.914247 9 1 0 -0.952009 -2.699712 -0.029244 10 6 0 -2.662315 -0.770250 0.027471 11 1 0 -3.483745 -1.199212 -0.554783 12 1 0 -2.779399 -1.110559 1.063433 13 6 0 -2.662129 0.770772 -0.026691 14 1 0 -2.779296 1.111100 -1.062640 15 1 0 -3.483363 1.199947 0.555686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.187975 0.000000 3 Cl 2.188020 3.300865 0.000000 4 P 2.136549 2.977011 4.318776 0.000000 5 H 3.037387 3.455322 5.084347 1.410882 0.000000 6 H 3.086684 3.167605 5.214671 1.406043 2.174420 7 P 2.136557 4.318769 2.976734 2.976125 3.894892 8 H 3.037381 5.084394 3.454889 3.895080 5.035432 9 H 3.086637 5.214473 3.167190 4.127247 4.755064 10 C 3.297604 5.223878 4.738770 2.778221 3.408883 11 H 4.238868 6.216261 5.478071 3.756194 4.422270 12 H 3.661882 5.502485 5.021093 3.119272 3.301985 13 C 3.297522 4.738930 5.223683 1.870049 2.605509 14 H 3.661576 5.021033 5.502090 2.415815 3.432028 15 H 4.238872 5.478346 6.216156 2.501577 2.731165 6 7 8 9 10 6 H 0.000000 7 P 4.127366 0.000000 8 H 4.755465 1.410882 0.000000 9 H 5.400029 1.406037 2.174392 0.000000 10 C 3.868960 1.870063 2.605488 2.578990 0.000000 11 H 4.685820 2.501573 2.731033 2.989545 1.094429 12 H 4.350769 2.415887 3.431991 2.656822 1.096694 13 C 2.578897 2.778180 3.408959 3.868950 1.541973 14 H 2.656734 3.119177 3.302054 4.350767 2.177499 15 H 2.989324 3.756181 4.422318 4.685855 2.198819 11 12 13 14 15 11 H 0.000000 12 H 1.767084 0.000000 13 C 2.198811 2.177505 0.000000 14 H 2.468139 3.075054 1.096696 0.000000 15 H 2.643691 2.468160 1.094431 1.767083 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.506429 -0.000056 0.000053 2 17 0 1.943022 -1.649979 0.034603 3 17 0 1.942749 1.650160 -0.034615 4 15 0 -1.026721 -1.485244 -0.092204 5 1 0 -1.192679 -2.135819 -1.333090 6 1 0 -0.989424 -2.583436 0.785029 7 15 0 -1.026708 1.485171 0.092067 8 1 0 -1.192583 2.136001 1.332831 9 1 0 -0.989300 2.583211 -0.785343 10 6 0 -2.699773 0.726534 -0.257877 11 1 0 -3.521054 1.311088 0.168234 12 1 0 -2.817035 0.738959 -1.348213 13 6 0 -2.699701 -0.726579 0.258012 14 1 0 -2.816691 -0.738993 1.348380 15 1 0 -3.521085 -1.311149 -0.167882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3380375 0.8805709 0.5433480 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.3605102070 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000618 -0.000003 -0.000007 Ang= 0.07 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35168753 A.U. after 13 cycles NFock= 13 Conv=0.44D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.002115069 -0.000008191 0.000007188 2 17 0.000051607 0.000786348 0.001418583 3 17 0.000053913 -0.000781621 -0.001420914 4 15 0.001880811 0.000152317 -0.002018170 5 1 -0.000440070 -0.000347751 -0.000013437 6 1 -0.000047044 0.000033956 0.000103993 7 15 0.001881508 -0.000150637 0.002007485 8 1 -0.000439792 0.000349086 0.000013992 9 1 -0.000051261 -0.000033488 -0.000100282 10 6 -0.000265448 0.001390148 0.000312463 11 1 0.000014096 -0.000011304 -0.000093796 12 1 -0.000132835 -0.000117376 -0.000097148 13 6 -0.000270911 -0.001389598 -0.000312108 14 1 -0.000134492 0.000116994 0.000097746 15 1 0.000014986 0.000011118 0.000094407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115069 RMS 0.000815509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544390 RMS 0.000352224 Search for a local minimum. Step number 14 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 13 14 DE= -4.99D-04 DEPred=-2.72D-04 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-01 DXNew= 2.2847D+00 2.0613D+00 Trust test= 1.84D+00 RLast= 6.87D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00390 0.01786 0.01799 0.04211 Eigenvalues --- 0.04921 0.05179 0.05236 0.05998 0.06085 Eigenvalues --- 0.06511 0.07070 0.07116 0.07608 0.07643 Eigenvalues --- 0.08008 0.09994 0.10183 0.10625 0.11174 Eigenvalues --- 0.12141 0.14727 0.15193 0.16474 0.19142 Eigenvalues --- 0.21149 0.21483 0.21532 0.21590 0.21794 Eigenvalues --- 0.21825 0.21892 0.22154 0.22990 0.26693 Eigenvalues --- 0.34037 0.34054 0.34388 0.34398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.18982493D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32111 -0.85495 -3.29246 6.30169 -3.47539 Iteration 1 RMS(Cart)= 0.01686083 RMS(Int)= 0.04001103 Iteration 2 RMS(Cart)= 0.00821267 RMS(Int)= 0.00335513 Iteration 3 RMS(Cart)= 0.00050261 RMS(Int)= 0.00334093 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00334093 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00334093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13467 0.00090 0.00862 0.00231 0.01093 4.14560 R2 4.13476 0.00090 0.00867 0.00229 0.01096 4.14572 R3 4.03749 -0.00154 -0.00664 -0.00665 -0.01519 4.02230 R4 4.03751 -0.00154 -0.00663 -0.00664 -0.01518 4.02232 R5 2.66618 -0.00002 0.00070 -0.00101 -0.00031 2.66587 R6 2.65704 -0.00001 -0.00081 0.00012 -0.00069 2.65635 R7 3.53388 0.00043 -0.00173 0.00238 0.00256 3.53644 R8 2.66618 -0.00002 0.00070 -0.00102 -0.00032 2.66586 R9 2.65703 -0.00001 -0.00081 0.00013 -0.00068 2.65634 R10 3.53391 0.00043 -0.00173 0.00238 0.00256 3.53646 R11 2.06817 0.00004 0.00023 -0.00006 0.00017 2.06834 R12 2.07245 -0.00004 0.00018 -0.00016 0.00002 2.07248 R13 2.91391 -0.00080 0.00353 -0.00679 -0.00262 2.91128 R14 2.07246 -0.00004 0.00019 -0.00016 0.00002 2.07248 R15 2.06817 0.00004 0.00023 -0.00006 0.00017 2.06834 A1 1.70921 0.00004 0.01686 -0.00194 0.00374 1.71296 A2 1.51842 -0.00037 -0.01179 -0.00028 -0.00731 1.51111 A3 3.03831 0.00039 0.02108 0.00440 0.01792 3.05624 A4 3.03805 0.00040 0.02107 0.00447 0.01797 3.05602 A5 1.51822 -0.00036 -0.01189 -0.00023 -0.00731 1.51091 A6 1.54096 0.00066 0.00025 0.00186 0.00783 1.54878 A7 2.02965 0.00025 -0.00071 0.00324 0.00211 2.03176 A8 2.09089 0.00017 0.00096 -0.00015 0.00310 2.09399 A9 1.93036 -0.00036 -0.00232 0.00018 -0.00680 1.92356 A10 1.76369 -0.00001 0.00090 0.00148 0.00196 1.76564 A11 1.81992 -0.00038 -0.01055 -0.00095 -0.00748 1.81244 A12 1.79646 0.00029 0.01190 -0.00467 0.00666 1.80313 A13 2.02963 0.00025 -0.00076 0.00326 0.00207 2.03171 A14 2.09083 0.00017 0.00095 -0.00013 0.00311 2.09394 A15 1.93042 -0.00036 -0.00228 0.00015 -0.00679 1.92363 A16 1.76366 -0.00001 0.00088 0.00150 0.00196 1.76562 A17 1.81988 -0.00037 -0.01055 -0.00093 -0.00745 1.81243 A18 1.79655 0.00029 0.01195 -0.00473 0.00664 1.80319 A19 1.96257 -0.00001 -0.00242 0.00054 -0.00314 1.95944 A20 1.85158 -0.00003 0.00728 -0.00070 0.00673 1.85830 A21 1.89615 0.00002 -0.00711 0.00180 -0.00354 1.89261 A22 1.87633 -0.00003 -0.00021 0.00022 0.00029 1.87662 A23 1.95316 -0.00008 0.00284 -0.00271 0.00071 1.95386 A24 1.92123 0.00013 0.00002 0.00096 -0.00065 1.92058 A25 1.89621 0.00002 -0.00708 0.00176 -0.00355 1.89265 A26 1.85151 -0.00002 0.00724 -0.00066 0.00673 1.85823 A27 1.96259 -0.00001 -0.00242 0.00053 -0.00315 1.95945 A28 1.92122 0.00013 0.00002 0.00097 -0.00064 1.92058 A29 1.95317 -0.00008 0.00285 -0.00271 0.00071 1.95388 A30 1.87632 -0.00003 -0.00022 0.00023 0.00029 1.87662 D1 -1.30705 -0.00026 0.01994 0.00879 0.02016 -1.28689 D2 0.82153 0.00012 0.02170 0.01404 0.02811 0.84964 D3 2.90527 0.00033 0.03661 0.00765 0.03370 2.93897 D4 1.24688 -0.00015 0.30311 0.03446 0.33877 1.58565 D5 -2.90772 0.00023 0.30487 0.03970 0.34672 -2.56101 D6 -0.82399 0.00045 0.31978 0.03331 0.35231 -0.47168 D7 1.89706 -0.00053 -0.02401 0.00359 -0.01764 1.87943 D8 -2.25754 -0.00015 -0.02225 0.00884 -0.00969 -2.26723 D9 -0.17380 0.00006 -0.00734 0.00245 -0.00410 -0.17790 D10 1.24729 -0.00015 0.30326 0.03445 0.33892 1.58621 D11 -2.90742 0.00024 0.30494 0.03977 0.34685 -2.56058 D12 -0.82357 0.00045 0.31994 0.03328 0.35243 -0.47113 D13 -1.30692 -0.00026 0.02018 0.00881 0.02041 -1.28651 D14 0.82155 0.00013 0.02186 0.01413 0.02834 0.84989 D15 2.90541 0.00033 0.03686 0.00764 0.03392 2.93933 D16 1.89736 -0.00054 -0.02385 0.00356 -0.01749 1.87988 D17 -2.25735 -0.00015 -0.02217 0.00888 -0.00955 -2.26691 D18 -0.17349 0.00006 -0.00717 0.00240 -0.00397 -0.17746 D19 0.55652 -0.00001 0.02211 -0.00648 0.01407 0.57059 D20 -1.50850 -0.00016 0.02171 -0.00815 0.01302 -1.49548 D21 2.72833 -0.00010 0.01882 -0.00831 0.01023 2.73856 D22 -1.63778 0.00014 0.03169 -0.00991 0.02017 -1.61761 D23 2.58039 -0.00001 0.03129 -0.01159 0.01912 2.59950 D24 0.53403 0.00005 0.02840 -0.01174 0.01634 0.55037 D25 2.81019 0.00018 0.02980 -0.00969 0.01823 2.82842 D26 0.74517 0.00003 0.02940 -0.01137 0.01718 0.76234 D27 -1.30119 0.00009 0.02651 -0.01152 0.01439 -1.28680 D28 2.72800 -0.00010 0.01863 -0.00821 0.01014 2.73815 D29 -1.50878 -0.00015 0.02155 -0.00808 0.01293 -1.49586 D30 0.55626 0.00000 0.02197 -0.00642 0.01397 0.57023 D31 0.53371 0.00005 0.02825 -0.01166 0.01626 0.54997 D32 2.58011 -0.00001 0.03117 -0.01154 0.01905 2.59916 D33 -1.63803 0.00015 0.03159 -0.00988 0.02009 -1.61794 D34 -1.30150 0.00009 0.02637 -0.01146 0.01431 -1.28719 D35 0.74490 0.00003 0.02929 -0.01133 0.01710 0.76200 D36 2.80995 0.00018 0.02970 -0.00967 0.01814 2.82809 D37 -0.67140 -0.00002 -0.02547 0.00812 -0.01785 -0.68925 D38 1.34902 0.00004 -0.02074 0.00886 -0.01216 1.33686 D39 -2.84877 0.00003 -0.01916 0.00804 -0.01176 -2.86053 D40 -2.84870 0.00003 -0.01913 0.00800 -0.01178 -2.86048 D41 -0.82828 0.00009 -0.01440 0.00874 -0.00609 -0.83437 D42 1.25710 0.00008 -0.01282 0.00792 -0.00568 1.25142 D43 1.34909 0.00004 -0.02070 0.00883 -0.01217 1.33692 D44 -2.91368 0.00009 -0.01597 0.00957 -0.00648 -2.92016 D45 -0.82829 0.00009 -0.01439 0.00875 -0.00607 -0.83437 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.136448 0.001800 NO RMS Displacement 0.024692 0.001200 NO Predicted change in Energy=-1.462732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.534499 0.000032 -0.000206 2 17 0 1.972020 1.568172 0.535565 3 17 0 1.971294 -1.568580 -0.536792 4 15 0 -0.986855 1.391980 0.527539 5 1 0 -1.166636 1.632426 1.905941 6 1 0 -0.942820 2.704332 0.025815 7 15 0 -0.987272 -1.391816 -0.527060 8 1 0 -1.167449 -1.632624 -1.905342 9 1 0 -0.943192 -2.704042 -0.025018 10 6 0 -2.658104 -0.768957 0.040886 11 1 0 -3.481048 -1.208650 -0.531307 12 1 0 -2.771942 -1.090399 1.083230 13 6 0 -2.657903 0.769496 -0.040147 14 1 0 -2.771744 1.090968 -1.082484 15 1 0 -3.480675 1.209423 0.532115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.193759 0.000000 3 Cl 2.193821 3.314991 0.000000 4 P 2.128509 2.964127 4.318374 0.000000 5 H 3.031825 3.425379 5.104899 1.410719 0.000000 6 H 3.081621 3.169700 5.202534 1.405680 2.175764 7 P 2.128522 4.318345 2.963858 2.976860 3.885576 8 H 3.031788 5.104839 3.424724 3.885840 5.018608 9 H 3.081591 5.202357 3.169449 4.133354 4.752208 10 C 3.284167 5.210080 4.733332 2.774807 3.386672 11 H 4.227009 6.211675 5.464212 3.755720 4.400954 12 H 3.646289 5.465630 5.035018 3.107657 3.266135 13 C 3.284068 4.733447 5.209868 1.871405 2.599189 14 H 3.645917 5.034789 5.465106 2.422522 3.435147 15 H 4.227010 5.464485 6.211588 2.500497 2.724170 6 7 8 9 10 6 H 0.000000 7 P 4.133530 0.000000 8 H 4.752790 1.410714 0.000000 9 H 5.408613 1.405677 2.175740 0.000000 10 C 3.873779 1.871415 2.599188 2.586469 0.000000 11 H 4.697278 2.500497 2.724054 2.988853 1.094519 12 H 4.343247 2.422587 3.435108 2.678877 1.096707 13 C 2.586398 2.774772 3.386826 3.873749 1.540585 14 H 2.678850 3.107579 3.266315 4.343263 2.175820 15 H 2.988612 3.755709 4.401073 4.697279 2.198162 11 12 13 14 15 11 H 0.000000 12 H 1.767356 0.000000 13 C 2.198151 2.175819 0.000000 14 H 2.468836 3.073870 1.096709 0.000000 15 H 2.641580 2.468848 1.094520 1.767356 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.500849 -0.000062 0.000004 2 17 0 1.938130 -1.657397 -0.006563 3 17 0 1.937883 1.657568 0.006638 4 15 0 -1.020730 -1.487460 -0.054719 5 1 0 -1.200845 -2.155958 -1.283864 6 1 0 -0.976678 -2.570529 0.840243 7 15 0 -1.020698 1.487395 0.054502 8 1 0 -1.200541 2.156250 1.283486 9 1 0 -0.976634 2.570229 -0.840739 10 6 0 -2.691707 0.715887 -0.284174 11 1 0 -3.514487 1.315560 0.117568 12 1 0 -2.805758 0.687220 -1.374557 13 6 0 -2.691602 -0.715909 0.284474 14 1 0 -2.805228 -0.687240 1.374905 15 1 0 -3.514538 -1.315590 -0.116941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3322939 0.8863203 0.5445249 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.2214519488 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001248 -0.000002 0.000002 Ang= 0.14 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35203040 A.U. after 13 cycles NFock= 13 Conv=0.73D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001583700 -0.000008686 0.000003820 2 17 -0.000429168 0.000196180 0.000833870 3 17 -0.000429719 -0.000190436 -0.000833507 4 15 0.000277750 -0.000477415 -0.001170501 5 1 -0.000312268 -0.000089415 0.000008239 6 1 -0.000109529 -0.000005752 -0.000176752 7 15 0.000281888 0.000478314 0.001161273 8 1 -0.000313694 0.000090666 -0.000008353 9 1 -0.000112779 0.000006024 0.000179544 10 6 -0.000212733 0.000453423 0.000115116 11 1 -0.000083514 0.000074715 -0.000004038 12 1 0.000080130 -0.000340901 -0.000141956 13 6 -0.000215470 -0.000451523 -0.000113924 14 1 0.000078690 0.000340090 0.000142517 15 1 -0.000083283 -0.000075284 0.000004652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583700 RMS 0.000442515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744428 RMS 0.000230991 Search for a local minimum. Step number 15 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 14 15 DE= -3.43D-04 DEPred=-1.46D-04 R= 2.34D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-01 DXNew= 3.4667D+00 2.5662D+00 Trust test= 2.34D+00 RLast= 8.55D-01 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00404 0.01801 0.01886 0.04244 Eigenvalues --- 0.04941 0.05178 0.05594 0.06107 0.06464 Eigenvalues --- 0.06499 0.07043 0.07133 0.07611 0.07650 Eigenvalues --- 0.08401 0.10028 0.10131 0.10902 0.12114 Eigenvalues --- 0.12368 0.14727 0.15340 0.16506 0.20025 Eigenvalues --- 0.21477 0.21479 0.21589 0.21790 0.21825 Eigenvalues --- 0.21890 0.22063 0.23494 0.23832 0.26431 Eigenvalues --- 0.34037 0.34052 0.34388 0.34397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.79368923D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24557 -2.46954 6.20684 -7.03964 3.05677 Iteration 1 RMS(Cart)= 0.00956159 RMS(Int)= 0.00334018 Iteration 2 RMS(Cart)= 0.00070001 RMS(Int)= 0.00146226 Iteration 3 RMS(Cart)= 0.00002255 RMS(Int)= 0.00146219 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00146219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14560 0.00006 -0.00175 0.00095 -0.00080 4.14480 R2 4.14572 0.00006 -0.00177 0.00094 -0.00083 4.14489 R3 4.02230 -0.00017 0.00335 0.00088 0.00448 4.02677 R4 4.02232 -0.00017 0.00335 0.00087 0.00447 4.02680 R5 2.66587 0.00003 0.00072 -0.00035 0.00037 2.66624 R6 2.65635 0.00005 0.00043 0.00000 0.00043 2.65678 R7 3.53644 0.00000 -0.00361 0.00242 -0.00176 3.53468 R8 2.66586 0.00003 0.00073 -0.00035 0.00037 2.66624 R9 2.65634 0.00005 0.00043 0.00000 0.00043 2.65678 R10 3.53646 0.00001 -0.00361 0.00242 -0.00175 3.53471 R11 2.06834 0.00003 -0.00009 0.00017 0.00008 2.06842 R12 2.07248 -0.00004 0.00018 -0.00036 -0.00018 2.07229 R13 2.91128 -0.00050 0.00110 -0.00386 -0.00208 2.90921 R14 2.07248 -0.00004 0.00018 -0.00036 -0.00018 2.07230 R15 2.06834 0.00003 -0.00009 0.00017 0.00008 2.06842 A1 1.71296 0.00074 0.01324 0.00264 0.01719 1.73015 A2 1.51111 -0.00006 -0.00124 -0.00097 -0.00288 1.50822 A3 3.05624 -0.00072 -0.01194 -0.00165 -0.01675 3.03948 A4 3.05602 -0.00071 -0.01198 -0.00161 -0.01677 3.03925 A5 1.51091 -0.00005 -0.00126 -0.00093 -0.00289 1.50801 A6 1.54878 -0.00063 -0.00908 -0.00074 -0.01076 1.53802 A7 2.03176 0.00004 -0.00272 -0.00006 -0.00174 2.03002 A8 2.09399 -0.00008 -0.00183 0.00058 -0.00224 2.09175 A9 1.92356 0.00056 0.00837 0.00098 0.00979 1.93335 A10 1.76564 0.00013 -0.00083 0.00038 -0.00046 1.76518 A11 1.81244 -0.00042 -0.00096 -0.00191 -0.00404 1.80840 A12 1.80313 -0.00036 -0.00290 -0.00041 -0.00237 1.80075 A13 2.03171 0.00005 -0.00269 -0.00004 -0.00170 2.03001 A14 2.09394 -0.00008 -0.00184 0.00058 -0.00226 2.09168 A15 1.92363 0.00055 0.00837 0.00097 0.00978 1.93341 A16 1.76562 0.00014 -0.00084 0.00039 -0.00045 1.76517 A17 1.81243 -0.00042 -0.00097 -0.00189 -0.00404 1.80839 A18 1.80319 -0.00036 -0.00290 -0.00044 -0.00240 1.80079 A19 1.95944 0.00023 0.00162 -0.00070 0.00145 1.96088 A20 1.85830 -0.00020 -0.00318 0.00101 -0.00243 1.85587 A21 1.89261 -0.00022 -0.00196 0.00118 -0.00127 1.89134 A22 1.87662 -0.00007 -0.00081 0.00023 -0.00070 1.87592 A23 1.95386 -0.00004 0.00054 -0.00049 -0.00041 1.95346 A24 1.92058 0.00031 0.00378 -0.00120 0.00338 1.92396 A25 1.89265 -0.00022 -0.00196 0.00116 -0.00128 1.89138 A26 1.85823 -0.00020 -0.00318 0.00103 -0.00241 1.85582 A27 1.95945 0.00023 0.00162 -0.00071 0.00144 1.96089 A28 1.92058 0.00031 0.00378 -0.00120 0.00337 1.92395 A29 1.95388 -0.00004 0.00054 -0.00050 -0.00041 1.95347 A30 1.87662 -0.00007 -0.00081 0.00024 -0.00069 1.87592 D1 -1.28689 -0.00031 -0.01339 -0.00038 -0.00948 -1.29637 D2 0.84964 -0.00014 -0.01890 0.00067 -0.01403 0.83561 D3 2.93897 -0.00022 -0.01738 0.00141 -0.01042 2.92854 D4 1.58565 0.00003 -0.07410 0.00491 -0.07005 1.51560 D5 -2.56101 0.00019 -0.07961 0.00596 -0.07460 -2.63561 D6 -0.47168 0.00012 -0.07809 0.00670 -0.07099 -0.54268 D7 1.87943 -0.00012 0.00430 -0.00033 0.00236 1.88179 D8 -2.26723 0.00005 -0.00121 0.00072 -0.00219 -2.26942 D9 -0.17790 -0.00002 0.00031 0.00146 0.00142 -0.17648 D10 1.58621 0.00003 -0.07412 0.00491 -0.07008 1.51613 D11 -2.56058 0.00020 -0.07964 0.00600 -0.07459 -2.63516 D12 -0.47113 0.00012 -0.07813 0.00668 -0.07105 -0.54218 D13 -1.28651 -0.00031 -0.01346 -0.00039 -0.00955 -1.29606 D14 0.84989 -0.00014 -0.01898 0.00071 -0.01406 0.83584 D15 2.93933 -0.00022 -0.01747 0.00138 -0.01052 2.92882 D16 1.87988 -0.00012 0.00430 -0.00036 0.00231 1.88219 D17 -2.26691 0.00005 -0.00122 0.00074 -0.00219 -2.26910 D18 -0.17746 -0.00003 0.00030 0.00141 0.00135 -0.17611 D19 0.57059 0.00006 -0.00253 -0.00372 -0.00574 0.56485 D20 -1.49548 -0.00008 -0.00432 -0.00347 -0.00773 -1.50321 D21 2.73856 0.00001 -0.00215 -0.00400 -0.00620 2.73237 D22 -1.61761 -0.00004 -0.00457 -0.00301 -0.00662 -1.62422 D23 2.59950 -0.00018 -0.00637 -0.00276 -0.00861 2.59090 D24 0.55037 -0.00010 -0.00420 -0.00329 -0.00707 0.54329 D25 2.82842 0.00006 -0.00235 -0.00269 -0.00411 2.82431 D26 0.76234 -0.00008 -0.00414 -0.00244 -0.00611 0.75624 D27 -1.28680 0.00000 -0.00197 -0.00297 -0.00457 -1.29137 D28 2.73815 0.00001 -0.00215 -0.00394 -0.00613 2.73201 D29 -1.49586 -0.00008 -0.00432 -0.00342 -0.00768 -1.50354 D30 0.57023 0.00006 -0.00252 -0.00368 -0.00568 0.56455 D31 0.54997 -0.00010 -0.00422 -0.00325 -0.00705 0.54292 D32 2.59916 -0.00018 -0.00639 -0.00273 -0.00860 2.59055 D33 -1.61794 -0.00004 -0.00459 -0.00299 -0.00660 -1.62454 D34 -1.28719 0.00001 -0.00199 -0.00294 -0.00456 -1.29174 D35 0.76200 -0.00008 -0.00416 -0.00242 -0.00610 0.75589 D36 2.82809 0.00006 -0.00236 -0.00268 -0.00411 2.82398 D37 -0.68925 0.00024 0.00577 0.00488 0.01104 -0.67820 D38 1.33686 0.00005 0.00290 0.00612 0.00927 1.34613 D39 -2.86053 0.00014 0.00474 0.00530 0.01040 -2.85014 D40 -2.86048 0.00014 0.00475 0.00527 0.01038 -2.85009 D41 -0.83437 -0.00006 0.00188 0.00651 0.00861 -0.82576 D42 1.25142 0.00003 0.00372 0.00568 0.00974 1.26116 D43 1.33692 0.00005 0.00290 0.00610 0.00926 1.34618 D44 -2.92016 -0.00015 0.00002 0.00734 0.00749 -2.91267 D45 -0.83437 -0.00006 0.00187 0.00652 0.00861 -0.82575 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.037947 0.001800 NO RMS Displacement 0.010027 0.001200 NO Predicted change in Energy=-5.312904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.545803 0.000032 -0.000210 2 17 0 1.968751 1.587447 0.515585 3 17 0 1.968010 -1.587884 -0.516711 4 15 0 -0.985241 1.385744 0.525476 5 1 0 -1.165112 1.625677 1.904157 6 1 0 -0.942743 2.698719 0.024605 7 15 0 -0.985651 -1.385564 -0.525054 8 1 0 -1.165957 -1.625855 -1.903613 9 1 0 -0.943116 -2.698408 -0.023851 10 6 0 -2.659641 -0.768604 0.036941 11 1 0 -3.479858 -1.205183 -0.541600 12 1 0 -2.777126 -1.098879 1.076013 13 6 0 -2.659458 0.769144 -0.036198 14 1 0 -2.777004 1.099438 -1.075258 15 1 0 -3.479482 1.205939 0.542454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.193334 0.000000 3 Cl 2.193381 3.338917 0.000000 4 P 2.130878 2.960887 4.318600 0.000000 5 H 3.032584 3.427929 5.099415 1.410916 0.000000 6 H 3.082093 3.154804 5.209652 1.405910 2.175680 7 P 2.130890 4.318590 2.960594 2.963741 3.873093 8 H 3.032585 5.099434 3.427345 3.873352 5.007152 9 H 3.082048 5.209465 3.154494 4.121144 4.739642 10 C 3.296522 5.215563 4.732114 2.771912 3.384183 11 H 4.236932 6.213193 5.461350 3.751622 4.399266 12 H 3.661656 5.482133 5.029137 3.112442 3.272249 13 C 3.296442 4.732273 5.215355 1.870475 2.594550 14 H 3.661349 5.029029 5.481682 2.419657 3.428125 15 H 4.236935 5.461641 6.213087 2.500772 2.717852 6 7 8 9 10 6 H 0.000000 7 P 4.121327 0.000000 8 H 4.740231 1.410912 0.000000 9 H 5.397345 1.405907 2.175668 0.000000 10 C 3.869137 1.870487 2.594555 2.583466 0.000000 11 H 4.690202 2.500776 2.717753 2.988786 1.094562 12 H 4.346512 2.419709 3.428081 2.670541 1.096611 13 C 2.583421 2.771891 3.384347 3.869095 1.539486 14 H 2.670565 3.112379 3.272440 4.346520 2.177232 15 H 2.988579 3.751621 4.399397 4.690179 2.196931 11 12 13 14 15 11 H 0.000000 12 H 1.766863 0.000000 13 C 2.196919 2.177238 0.000000 14 H 2.467807 3.075803 1.096612 0.000000 15 H 2.643612 2.467828 1.094563 1.766865 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.510097 -0.000058 0.000019 2 17 0 1.932819 -1.669352 0.005874 3 17 0 1.932530 1.669544 -0.005831 4 15 0 -1.021160 -1.480440 -0.066025 5 1 0 -1.201343 -2.139173 -1.300645 6 1 0 -0.978652 -2.571139 0.820062 7 15 0 -1.021144 1.480366 0.065850 8 1 0 -1.201139 2.139450 1.300306 9 1 0 -0.978620 2.570826 -0.820527 10 6 0 -2.695299 0.718908 -0.274897 11 1 0 -3.515361 1.314529 0.138384 12 1 0 -2.812981 0.707944 -1.365120 13 6 0 -2.695212 -0.718969 0.275129 14 1 0 -2.812562 -0.707995 1.365389 15 1 0 -3.515392 -1.314607 -0.137895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3272258 0.8868535 0.5438040 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.8300369844 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. GSVD: received Info= 1 from GESDD. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000613 0.000001 -0.000003 Ang= -0.07 deg. 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 ints in memory in canonical form, NReq=81119809. 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. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -3192.35198103 A.U. after 12 cycles NFock= 12 Conv=0.76D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001573340 -0.000007241 0.000003734 2 17 0.000240248 -0.000311195 0.000806942 3 17 0.000242825 0.000315049 -0.000807885 4 15 0.000823791 0.000879953 -0.000673252 5 1 -0.000017468 -0.000125323 0.000008237 6 1 -0.000109246 -0.000032688 -0.000063126 7 15 0.000824835 -0.000878960 0.000667469 8 1 -0.000017737 0.000126681 -0.000008142 9 1 -0.000111886 0.000032969 0.000064529 10 6 -0.000187066 0.000281627 0.000128519 11 1 0.000110923 -0.000108133 -0.000067662 12 1 -0.000073183 0.000036170 0.000013034 13 6 -0.000189410 -0.000280681 -0.000127833 14 1 -0.000074425 -0.000035887 -0.000012596 15 1 0.000111139 0.000107659 0.000068033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573340 RMS 0.000429387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873993 RMS 0.000233674 Search for a local minimum. Step number 16 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 15 16 DE= 4.94D-05 DEPred=-5.31D-05 R=-9.29D-01 Trust test=-9.29D-01 RLast= 1.86D-01 DXMaxT set to 1.28D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00401 0.01806 0.01826 0.04207 Eigenvalues --- 0.04942 0.05182 0.05652 0.06076 0.06501 Eigenvalues --- 0.06758 0.07131 0.07201 0.07602 0.07608 Eigenvalues --- 0.08675 0.10037 0.10186 0.10458 0.12134 Eigenvalues --- 0.12155 0.14727 0.15078 0.16479 0.20013 Eigenvalues --- 0.21480 0.21484 0.21589 0.21790 0.21825 Eigenvalues --- 0.21891 0.22050 0.23282 0.23825 0.26794 Eigenvalues --- 0.34037 0.34053 0.34388 0.34396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.97440162D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92068 0.99679 -1.59398 1.56191 -0.88540 Iteration 1 RMS(Cart)= 0.01239987 RMS(Int)= 0.02601933 Iteration 2 RMS(Cart)= 0.00582976 RMS(Int)= 0.00206112 Iteration 3 RMS(Cart)= 0.00036459 RMS(Int)= 0.00204777 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00204777 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00204777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14480 0.00012 0.00317 -0.00084 0.00233 4.14713 R2 4.14489 0.00012 0.00320 -0.00086 0.00235 4.14724 R3 4.02677 -0.00041 -0.00210 -0.00004 -0.00262 4.02415 R4 4.02680 -0.00041 -0.00209 -0.00004 -0.00262 4.02418 R5 2.66624 -0.00001 -0.00040 0.00021 -0.00019 2.66606 R6 2.65678 -0.00001 -0.00022 0.00009 -0.00014 2.65665 R7 3.53468 0.00030 0.00078 0.00040 0.00095 3.53564 R8 2.66624 -0.00001 -0.00041 0.00022 -0.00019 2.66605 R9 2.65678 -0.00001 -0.00022 0.00009 -0.00013 2.65664 R10 3.53471 0.00030 0.00079 0.00041 0.00096 3.53567 R11 2.06842 0.00000 0.00006 0.00001 0.00006 2.06849 R12 2.07229 0.00001 0.00001 -0.00001 -0.00001 2.07229 R13 2.90921 0.00025 -0.00258 0.00158 0.00089 2.91010 R14 2.07230 0.00001 0.00001 -0.00001 -0.00001 2.07229 R15 2.06842 0.00000 0.00006 0.00001 0.00006 2.06849 A1 1.73015 -0.00087 0.00949 -0.00031 0.00689 1.73704 A2 1.50822 0.00007 -0.00515 0.00002 -0.00440 1.50383 A3 3.03948 0.00083 0.00691 0.00028 0.00288 3.04237 A4 3.03925 0.00084 0.00688 0.00032 0.00290 3.04215 A5 1.50801 0.00008 -0.00517 0.00006 -0.00440 1.50361 A6 1.53802 0.00070 -0.00029 0.00021 0.00072 1.53874 A7 2.03002 0.00007 0.00242 -0.00013 0.00300 2.03302 A8 2.09175 0.00019 -0.00173 0.00001 -0.00219 2.08956 A9 1.93335 -0.00049 -0.00052 0.00045 -0.00048 1.93287 A10 1.76518 -0.00002 0.00055 0.00081 0.00120 1.76638 A11 1.80840 0.00006 0.00015 -0.00127 -0.00277 1.80563 A12 1.80075 0.00023 -0.00101 -0.00007 0.00096 1.80171 A13 2.03001 0.00007 0.00241 -0.00012 0.00301 2.03302 A14 2.09168 0.00019 -0.00173 0.00002 -0.00219 2.08949 A15 1.93341 -0.00050 -0.00051 0.00044 -0.00048 1.93292 A16 1.76517 -0.00002 0.00056 0.00082 0.00122 1.76639 A17 1.80839 0.00006 0.00017 -0.00126 -0.00275 1.80564 A18 1.80079 0.00023 -0.00103 -0.00009 0.00093 1.80172 A19 1.96088 -0.00018 -0.00168 -0.00064 -0.00228 1.95860 A20 1.85587 0.00005 0.00189 -0.00030 0.00165 1.85752 A21 1.89134 0.00014 -0.00152 0.00034 -0.00131 1.89004 A22 1.87592 0.00002 0.00040 -0.00033 0.00005 1.87597 A23 1.95346 0.00004 0.00093 0.00057 0.00102 1.95448 A24 1.92396 -0.00006 0.00009 0.00033 0.00098 1.92494 A25 1.89138 0.00014 -0.00153 0.00032 -0.00132 1.89005 A26 1.85582 0.00005 0.00189 -0.00028 0.00166 1.85748 A27 1.96089 -0.00018 -0.00168 -0.00064 -0.00229 1.95860 A28 1.92395 -0.00006 0.00010 0.00033 0.00099 1.92493 A29 1.95347 0.00004 0.00093 0.00057 0.00102 1.95449 A30 1.87592 0.00002 0.00040 -0.00033 0.00005 1.87597 D1 -1.29637 0.00010 0.02190 -0.00068 0.02715 -1.26922 D2 0.83561 0.00032 0.02338 0.00042 0.02984 0.86545 D3 2.92854 0.00035 0.02027 0.00073 0.02907 2.95762 D4 1.51560 -0.00007 0.30011 -0.00013 0.29856 1.81415 D5 -2.63561 0.00016 0.30158 0.00096 0.30125 -2.33436 D6 -0.54268 0.00019 0.29847 0.00127 0.30048 -0.24219 D7 1.88179 -0.00021 0.00024 -0.00085 -0.00302 1.87877 D8 -2.26942 0.00001 0.00172 0.00025 -0.00033 -2.26975 D9 -0.17648 0.00004 -0.00139 0.00056 -0.00109 -0.17758 D10 1.51613 -0.00007 0.30025 -0.00015 0.29869 1.81481 D11 -2.63516 0.00016 0.30173 0.00097 0.30141 -2.33375 D12 -0.54218 0.00018 0.29860 0.00125 0.30059 -0.24159 D13 -1.29606 0.00010 0.02207 -0.00070 0.02732 -1.26874 D14 0.83584 0.00033 0.02354 0.00043 0.03004 0.86588 D15 2.92882 0.00035 0.02042 0.00071 0.02922 2.95804 D16 1.88219 -0.00021 0.00041 -0.00088 -0.00291 1.87928 D17 -2.26910 0.00001 0.00188 0.00024 -0.00020 -2.26929 D18 -0.17611 0.00004 -0.00125 0.00052 -0.00101 -0.17713 D19 0.56485 -0.00007 0.00486 -0.00204 0.00326 0.56812 D20 -1.50321 -0.00009 0.00455 -0.00244 0.00190 -1.50132 D21 2.73237 -0.00004 0.00382 -0.00152 0.00206 2.73443 D22 -1.62422 0.00009 0.00191 -0.00133 0.00166 -1.62256 D23 2.59090 0.00007 0.00159 -0.00173 0.00030 2.59119 D24 0.54329 0.00011 0.00087 -0.00081 0.00046 0.54375 D25 2.82431 0.00002 0.00169 -0.00179 0.00093 2.82523 D26 0.75624 0.00000 0.00138 -0.00219 -0.00044 0.75580 D27 -1.29137 0.00005 0.00065 -0.00128 -0.00028 -1.29164 D28 2.73201 -0.00004 0.00371 -0.00147 0.00202 2.73403 D29 -1.50354 -0.00009 0.00444 -0.00240 0.00184 -1.50170 D30 0.56455 -0.00006 0.00475 -0.00200 0.00320 0.56775 D31 0.54292 0.00012 0.00076 -0.00077 0.00040 0.54332 D32 2.59055 0.00007 0.00149 -0.00170 0.00022 2.59078 D33 -1.62454 0.00009 0.00180 -0.00131 0.00159 -1.62295 D34 -1.29174 0.00005 0.00054 -0.00123 -0.00035 -1.29209 D35 0.75589 0.00000 0.00127 -0.00216 -0.00052 0.75537 D36 2.82398 0.00003 0.00157 -0.00177 0.00084 2.82482 D37 -0.67820 -0.00013 -0.00558 0.00250 -0.00358 -0.68178 D38 1.34613 -0.00003 -0.00416 0.00253 -0.00180 1.34433 D39 -2.85014 -0.00002 -0.00299 0.00271 -0.00041 -2.85055 D40 -2.85009 -0.00002 -0.00300 0.00269 -0.00043 -2.85052 D41 -0.82576 0.00008 -0.00158 0.00272 0.00135 -0.82441 D42 1.26116 0.00009 -0.00041 0.00290 0.00274 1.26390 D43 1.34618 -0.00003 -0.00416 0.00251 -0.00181 1.34437 D44 -2.91267 0.00007 -0.00274 0.00254 -0.00004 -2.91271 D45 -0.82575 0.00008 -0.00157 0.00272 0.00136 -0.82440 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.109811 0.001800 NO RMS Displacement 0.018114 0.001200 NO Predicted change in Energy=-1.269535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.545424 0.000033 -0.000204 2 17 0 1.963420 1.573641 0.573534 3 17 0 1.962661 -1.574014 -0.574821 4 15 0 -0.984096 1.387505 0.519620 5 1 0 -1.169341 1.633041 1.896502 6 1 0 -0.938425 2.697764 0.012162 7 15 0 -0.984496 -1.387351 -0.519151 8 1 0 -1.170119 -1.633354 -1.895892 9 1 0 -0.938836 -2.697430 -0.011234 10 6 0 -2.658617 -0.768565 0.042139 11 1 0 -3.477695 -1.210143 -0.534283 12 1 0 -2.776062 -1.092826 1.083106 13 6 0 -2.658427 0.769124 -0.041431 14 1 0 -2.775892 1.093410 -1.082389 15 1 0 -3.477324 1.210926 0.535076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194569 0.000000 3 Cl 2.194623 3.350590 0.000000 4 P 2.129490 2.953880 4.318770 0.000000 5 H 3.033913 3.401171 5.118796 1.410818 0.000000 6 H 3.078914 3.162198 5.197012 1.405838 2.176625 7 P 2.129505 4.318755 2.953587 2.962916 3.871991 8 H 3.033920 5.118784 3.400450 3.872324 5.005156 9 H 3.078872 5.196835 3.162021 4.119533 4.737676 10 C 3.295211 5.208795 4.731342 2.771398 3.379988 11 H 4.235003 6.211477 5.452661 3.751869 4.395555 12 H 3.660624 5.461905 5.043387 3.111382 3.267035 13 C 3.295127 4.731480 5.208575 1.870978 2.592164 14 H 3.660291 5.043191 5.461378 2.421457 3.427243 15 H 4.235007 5.452957 6.211376 2.499521 2.712646 6 7 8 9 10 6 H 0.000000 7 P 4.119779 0.000000 8 H 4.738453 1.410812 0.000000 9 H 5.395245 1.405836 2.176623 0.000000 10 C 3.869806 1.870996 2.592191 2.584766 0.000000 11 H 4.692359 2.499534 2.712562 2.988546 1.094596 12 H 4.346540 2.421504 3.427193 2.673525 1.096608 13 C 2.584750 2.771397 3.380235 3.869742 1.539958 14 H 2.673626 3.111351 3.267344 4.346563 2.178363 15 H 2.988333 3.751883 4.395763 4.692294 2.198102 11 12 13 14 15 11 H 0.000000 12 H 1.766917 0.000000 13 C 2.198090 2.178366 0.000000 14 H 2.469677 3.077173 1.096609 0.000000 15 H 2.646716 2.469692 1.094597 1.766921 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.510956 -0.000060 -0.000014 2 17 0 1.928715 -1.674991 -0.026436 3 17 0 1.928430 1.675180 0.026537 4 15 0 -1.018776 -1.481058 -0.035944 5 1 0 -1.204356 -2.164391 -1.256199 6 1 0 -0.973075 -2.552548 0.873012 7 15 0 -1.018752 1.480991 0.035720 8 1 0 -1.204039 2.164771 1.255762 9 1 0 -0.973122 2.552148 -0.873629 10 6 0 -2.693044 0.712623 -0.291361 11 1 0 -3.511958 1.318883 0.108601 12 1 0 -2.810708 0.677713 -1.381079 13 6 0 -2.692936 -0.712687 0.291702 14 1 0 -2.810181 -0.677770 1.381466 15 1 0 -3.511996 -1.318959 -0.107944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3227471 0.8893892 0.5441242 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1021.9886156937 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001006 -0.000001 0.000000 Ang= 0.12 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35214992 A.U. after 13 cycles NFock= 13 Conv=0.21D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001489468 -0.000006840 0.000000731 2 17 0.000340512 -0.000433230 0.000407376 3 17 0.000341946 0.000436787 -0.000406574 4 15 0.000529285 0.000608612 -0.000079817 5 1 0.000042410 -0.000020939 -0.000006059 6 1 -0.000096058 -0.000038130 -0.000111018 7 15 0.000529277 -0.000606755 0.000076775 8 1 0.000041861 0.000022590 0.000006182 9 1 -0.000097418 0.000037721 0.000111044 10 6 -0.000041239 0.000306254 0.000035627 11 1 0.000041851 0.000003842 -0.000017556 12 1 -0.000070330 0.000140267 0.000022993 13 6 -0.000043099 -0.000305986 -0.000034742 14 1 -0.000071291 -0.000139805 -0.000022621 15 1 0.000041764 -0.000004389 0.000017660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489468 RMS 0.000325610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955250 RMS 0.000189074 Search for a local minimum. Step number 17 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 15 16 17 DE= -1.69D-04 DEPred=-1.27D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 2.1579D+00 2.2165D+00 Trust test= 1.33D+00 RLast= 7.39D-01 DXMaxT set to 2.16D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00381 0.01814 0.01972 0.04246 Eigenvalues --- 0.04950 0.05180 0.05677 0.06080 0.06497 Eigenvalues --- 0.06616 0.07135 0.07273 0.07592 0.07734 Eigenvalues --- 0.08635 0.10050 0.10178 0.10351 0.12038 Eigenvalues --- 0.12130 0.14727 0.15194 0.16703 0.20124 Eigenvalues --- 0.21466 0.21481 0.21589 0.21789 0.21825 Eigenvalues --- 0.21891 0.22054 0.23458 0.24940 0.26722 Eigenvalues --- 0.34037 0.34052 0.34388 0.34399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.23800349D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00511 -1.40475 0.35284 0.15331 -0.10651 Iteration 1 RMS(Cart)= 0.01296640 RMS(Int)= 0.04384182 Iteration 2 RMS(Cart)= 0.00953056 RMS(Int)= 0.00208741 Iteration 3 RMS(Cart)= 0.00026789 RMS(Int)= 0.00170931 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00170931 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00170931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14713 0.00002 0.00230 -0.00021 0.00209 4.14923 R2 4.14724 0.00001 0.00233 -0.00024 0.00209 4.14933 R3 4.02415 -0.00020 -0.00365 -0.00002 -0.00461 4.01954 R4 4.02418 -0.00020 -0.00364 -0.00003 -0.00461 4.01957 R5 2.66606 -0.00002 -0.00027 -0.00020 -0.00047 2.66559 R6 2.65665 0.00000 -0.00032 0.00017 -0.00015 2.65650 R7 3.53564 0.00020 0.00111 0.00036 0.00224 3.53788 R8 2.66605 -0.00002 -0.00028 -0.00020 -0.00047 2.66557 R9 2.65664 0.00000 -0.00032 0.00017 -0.00014 2.65650 R10 3.53567 0.00020 0.00112 0.00036 0.00225 3.53791 R11 2.06849 -0.00002 0.00001 -0.00006 -0.00005 2.06844 R12 2.07229 -0.00001 0.00009 -0.00017 -0.00008 2.07221 R13 2.91010 -0.00018 0.00206 -0.00360 -0.00081 2.90929 R14 2.07229 -0.00001 0.00009 -0.00017 -0.00008 2.07221 R15 2.06849 -0.00002 0.00001 -0.00006 -0.00005 2.06844 A1 1.73704 -0.00096 0.00197 -0.00102 -0.00404 1.73300 A2 1.50383 0.00024 -0.00373 0.00061 -0.00071 1.50312 A3 3.04237 0.00071 0.00972 0.00050 0.00117 3.04354 A4 3.04215 0.00071 0.00973 0.00053 0.00119 3.04334 A5 1.50361 0.00025 -0.00374 0.00064 -0.00069 1.50293 A6 1.53874 0.00046 0.00376 -0.00026 0.00619 1.54493 A7 2.03302 0.00006 0.00322 0.00284 0.00614 2.03917 A8 2.08956 0.00013 -0.00148 -0.00218 -0.00282 2.08674 A9 1.93287 -0.00039 -0.00369 0.00010 -0.00566 1.92721 A10 1.76638 -0.00002 0.00135 0.00034 0.00141 1.76779 A11 1.80563 0.00014 -0.00174 0.00145 0.00113 1.80676 A12 1.80171 0.00012 0.00250 -0.00261 0.00011 1.80182 A13 2.03302 0.00006 0.00321 0.00285 0.00614 2.03915 A14 2.08949 0.00013 -0.00148 -0.00217 -0.00281 2.08669 A15 1.93292 -0.00039 -0.00368 0.00009 -0.00566 1.92726 A16 1.76639 -0.00002 0.00135 0.00035 0.00142 1.76780 A17 1.80564 0.00014 -0.00173 0.00146 0.00116 1.80680 A18 1.80172 0.00012 0.00249 -0.00263 0.00007 1.80179 A19 1.95860 -0.00012 -0.00265 0.00134 -0.00182 1.95677 A20 1.85752 0.00009 0.00303 -0.00014 0.00293 1.86045 A21 1.89004 0.00015 -0.00157 0.00080 0.00000 1.89004 A22 1.87597 0.00004 0.00044 -0.00001 0.00056 1.87652 A23 1.95448 -0.00002 0.00138 -0.00139 0.00013 1.95460 A24 1.92494 -0.00015 -0.00052 -0.00058 -0.00168 1.92326 A25 1.89005 0.00015 -0.00157 0.00078 -0.00002 1.89003 A26 1.85748 0.00009 0.00303 -0.00012 0.00294 1.86042 A27 1.95860 -0.00012 -0.00265 0.00134 -0.00182 1.95678 A28 1.92493 -0.00015 -0.00052 -0.00058 -0.00167 1.92326 A29 1.95449 -0.00002 0.00138 -0.00139 0.00012 1.95461 A30 1.87597 0.00004 0.00044 -0.00001 0.00056 1.87653 D1 -1.26922 0.00002 0.03113 0.00699 0.03590 -1.23332 D2 0.86545 0.00017 0.03493 0.00824 0.04141 0.90687 D3 2.95762 0.00009 0.03400 0.00305 0.03451 2.99213 D4 1.81415 -0.00001 0.34110 0.02768 0.36887 2.18302 D5 -2.33436 0.00014 0.34491 0.02893 0.37439 -1.95997 D6 -0.24219 0.00006 0.34397 0.02374 0.36748 0.12529 D7 1.87877 -0.00003 -0.00517 0.00467 0.00010 1.87886 D8 -2.26975 0.00012 -0.00136 0.00593 0.00561 -2.26414 D9 -0.17758 0.00005 -0.00229 0.00074 -0.00129 -0.17887 D10 1.81481 -0.00001 0.34126 0.02768 0.36903 2.18385 D11 -2.33375 0.00014 0.34506 0.02896 0.37456 -1.95919 D12 -0.24159 0.00006 0.34412 0.02374 0.36762 0.12603 D13 -1.26874 0.00002 0.03134 0.00696 0.03609 -1.23266 D14 0.86588 0.00017 0.03514 0.00824 0.04162 0.90749 D15 2.95804 0.00009 0.03419 0.00302 0.03467 2.99271 D16 1.87928 -0.00003 -0.00502 0.00464 0.00021 1.87949 D17 -2.26929 0.00012 -0.00123 0.00592 0.00574 -2.26355 D18 -0.17713 0.00005 -0.00217 0.00070 -0.00121 -0.17833 D19 0.56812 -0.00003 0.00732 -0.00161 0.00516 0.57328 D20 -1.50132 0.00001 0.00710 -0.00127 0.00555 -1.49577 D21 2.73443 -0.00003 0.00615 -0.00191 0.00407 2.73850 D22 -1.62256 0.00003 0.00663 -0.00602 0.00022 -1.62234 D23 2.59119 0.00007 0.00641 -0.00568 0.00061 2.59180 D24 0.54375 0.00003 0.00546 -0.00632 -0.00087 0.54288 D25 2.82523 -0.00003 0.00492 -0.00602 -0.00167 2.82356 D26 0.75580 0.00002 0.00469 -0.00568 -0.00129 0.75451 D27 -1.29164 -0.00002 0.00374 -0.00632 -0.00276 -1.29441 D28 2.73403 -0.00003 0.00606 -0.00186 0.00403 2.73806 D29 -1.50170 0.00001 0.00701 -0.00123 0.00550 -1.49620 D30 0.56775 -0.00003 0.00723 -0.00157 0.00510 0.57286 D31 0.54332 0.00003 0.00537 -0.00628 -0.00092 0.54240 D32 2.59078 0.00007 0.00633 -0.00565 0.00055 2.59133 D33 -1.62295 0.00003 0.00654 -0.00599 0.00015 -1.62280 D34 -1.29209 -0.00002 0.00365 -0.00628 -0.00282 -1.29491 D35 0.75537 0.00002 0.00460 -0.00565 -0.00135 0.75402 D36 2.82482 -0.00003 0.00482 -0.00599 -0.00175 2.82307 D37 -0.68178 -0.00013 -0.00973 0.00190 -0.00813 -0.68991 D38 1.34433 -0.00001 -0.00728 0.00189 -0.00553 1.33880 D39 -2.85055 -0.00008 -0.00617 0.00058 -0.00588 -2.85643 D40 -2.85052 -0.00008 -0.00617 0.00057 -0.00590 -2.85642 D41 -0.82441 0.00004 -0.00372 0.00055 -0.00330 -0.82771 D42 1.26390 -0.00002 -0.00261 -0.00076 -0.00365 1.26026 D43 1.34437 -0.00001 -0.00728 0.00188 -0.00554 1.33882 D44 -2.91271 0.00010 -0.00483 0.00186 -0.00295 -2.91565 D45 -0.82440 0.00004 -0.00371 0.00055 -0.00329 -0.82769 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.128132 0.001800 NO RMS Displacement 0.022340 0.001200 NO Predicted change in Energy=-9.166553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.539361 0.000025 -0.000199 2 17 0 1.961451 1.545112 0.641172 3 17 0 1.960691 -1.545398 -0.642625 4 15 0 -0.983824 1.391886 0.516500 5 1 0 -1.173103 1.647731 1.890701 6 1 0 -0.935256 2.697504 -0.002306 7 15 0 -0.984221 -1.391765 -0.515978 8 1 0 -1.173810 -1.648176 -1.890021 9 1 0 -0.935729 -2.697159 0.003402 10 6 0 -2.656986 -0.768010 0.047812 11 1 0 -3.477087 -1.213871 -0.523788 12 1 0 -2.773012 -1.082749 1.091811 13 6 0 -2.656787 0.768588 -0.047139 14 1 0 -2.772792 1.083365 -1.091129 15 1 0 -3.476722 1.214678 0.524521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.195675 0.000000 3 Cl 2.195729 3.346549 0.000000 4 P 2.127051 2.951892 4.317566 0.000000 5 H 3.036934 3.375986 5.141447 1.410572 0.000000 6 H 3.074230 3.183235 5.176749 1.405759 2.177630 7 P 2.127066 4.317549 2.951635 2.968960 3.881536 8 H 3.036931 5.141390 3.375153 3.881934 5.015661 9 H 3.074200 5.176607 3.183261 4.121392 4.743027 10 C 3.287676 5.199285 4.733284 2.772055 3.381413 11 H 4.228421 6.208608 5.449170 3.753469 4.396233 12 H 3.651945 5.433587 5.062633 3.107410 3.263963 13 C 3.287590 4.733379 5.199061 1.872163 2.594115 14 H 3.651590 5.062325 5.432993 2.424884 3.430572 15 H 4.228432 5.449452 6.208519 2.499202 2.713051 6 7 8 9 10 6 H 0.000000 7 P 4.121696 0.000000 8 H 4.743976 1.410561 0.000000 9 H 5.394666 1.405759 2.177636 0.000000 10 C 3.869968 1.872184 2.594166 2.585791 0.000000 11 H 4.693795 2.499217 2.712986 2.989410 1.094571 12 H 4.343357 2.424923 3.430521 2.677044 1.096566 13 C 2.585807 2.772077 3.381742 3.869883 1.539528 14 H 2.677222 3.107419 3.264396 4.343404 2.176738 15 H 2.989209 3.753498 4.396515 4.693685 2.197788 11 12 13 14 15 11 H 0.000000 12 H 1.767222 0.000000 13 C 2.197779 2.176732 0.000000 14 H 2.468846 3.075268 1.096566 0.000000 15 H 2.645147 2.468845 1.094571 1.767226 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.506703 -0.000054 -0.000049 2 17 0 1.928541 -1.671933 -0.064735 3 17 0 1.928285 1.672104 0.064897 4 15 0 -1.016693 -1.484509 -0.000455 5 1 0 -1.206333 -2.201992 -1.200025 6 1 0 -0.968072 -2.528425 0.939775 7 15 0 -1.016668 1.484451 0.000176 8 1 0 -1.205896 2.202463 1.199482 9 1 0 -0.968230 2.527942 -0.940536 10 6 0 -2.689611 0.703870 -0.311315 11 1 0 -3.509542 1.320717 0.069865 12 1 0 -2.805881 0.636154 -1.399594 13 6 0 -2.689478 -0.703933 0.311774 14 1 0 -2.805239 -0.636223 1.400108 15 1 0 -3.509583 -1.320781 -0.069029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3223526 0.8903111 0.5449992 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.3065094694 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001379 -0.000002 0.000001 Ang= 0.16 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35225856 A.U. after 13 cycles NFock= 13 Conv=0.41D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000304731 -0.000005593 -0.000001816 2 17 0.000012859 -0.000204173 0.000040002 3 17 0.000012844 0.000206904 -0.000037140 4 15 -0.000140823 -0.000156539 -0.000018952 5 1 -0.000073730 0.000045424 -0.000006393 6 1 -0.000006837 -0.000007777 -0.000108593 7 15 -0.000140979 0.000158986 0.000018701 8 1 -0.000075376 -0.000043839 0.000005959 9 1 -0.000006337 0.000007111 0.000107008 10 6 0.000083474 -0.000008961 -0.000029617 11 1 -0.000077195 0.000053539 0.000043542 12 1 0.000051246 -0.000119572 -0.000020763 13 6 0.000082559 0.000008868 0.000030594 14 1 0.000050819 0.000119510 0.000020875 15 1 -0.000077256 -0.000053889 -0.000043407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304731 RMS 0.000092064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231393 RMS 0.000072814 Search for a local minimum. Step number 18 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 17 18 DE= -1.09D-04 DEPred=-9.17D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-01 DXNew= 3.6292D+00 2.7366D+00 Trust test= 1.19D+00 RLast= 9.12D-01 DXMaxT set to 2.74D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00381 0.01810 0.01950 0.04233 Eigenvalues --- 0.04954 0.05177 0.05688 0.06104 0.06497 Eigenvalues --- 0.06500 0.07141 0.07286 0.07590 0.07739 Eigenvalues --- 0.09081 0.10015 0.10141 0.10725 0.11790 Eigenvalues --- 0.12109 0.14727 0.14791 0.16562 0.20020 Eigenvalues --- 0.21467 0.21480 0.21589 0.21789 0.21825 Eigenvalues --- 0.21891 0.22091 0.23765 0.23794 0.26599 Eigenvalues --- 0.34037 0.34053 0.34388 0.34400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.32189307D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57234 -0.45530 0.10768 -0.40564 0.18091 Iteration 1 RMS(Cart)= 0.01099055 RMS(Int)= 0.00244010 Iteration 2 RMS(Cart)= 0.00057134 RMS(Int)= 0.00076337 Iteration 3 RMS(Cart)= 0.00001413 RMS(Int)= 0.00076332 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14923 -0.00012 -0.00069 -0.00036 -0.00104 4.14818 R2 4.14933 -0.00013 -0.00070 -0.00037 -0.00107 4.14826 R3 4.01954 0.00011 0.00081 0.00017 0.00055 4.02009 R4 4.01957 0.00011 0.00081 0.00017 0.00054 4.02012 R5 2.66559 0.00001 -0.00015 0.00001 -0.00014 2.66546 R6 2.65650 0.00003 0.00012 0.00010 0.00022 2.65672 R7 3.53788 -0.00011 0.00053 -0.00078 -0.00015 3.53772 R8 2.66557 0.00001 -0.00015 0.00002 -0.00014 2.66544 R9 2.65650 0.00003 0.00012 0.00010 0.00023 2.65673 R10 3.53791 -0.00011 0.00054 -0.00078 -0.00015 3.53776 R11 2.06844 0.00001 -0.00003 0.00007 0.00004 2.06847 R12 2.07221 0.00001 -0.00009 0.00010 0.00001 2.07222 R13 2.90929 -0.00006 -0.00035 0.00025 0.00088 2.91017 R14 2.07221 0.00001 -0.00009 0.00010 0.00001 2.07222 R15 2.06844 0.00001 -0.00003 0.00007 0.00004 2.06848 A1 1.73300 -0.00019 0.00168 -0.00140 -0.00202 1.73098 A2 1.50312 0.00021 -0.00025 0.00078 0.00134 1.50445 A3 3.04354 -0.00002 -0.00600 0.00050 -0.00501 3.03853 A4 3.04334 -0.00002 -0.00600 0.00051 -0.00500 3.03835 A5 1.50293 0.00021 -0.00024 0.00079 0.00136 1.50428 A6 1.54493 -0.00023 -0.00021 -0.00015 0.00058 1.54551 A7 2.03917 0.00004 0.00310 0.00129 0.00466 2.04383 A8 2.08674 -0.00007 -0.00293 -0.00090 -0.00381 2.08293 A9 1.92721 0.00017 0.00013 -0.00017 -0.00069 1.92653 A10 1.76779 0.00004 0.00049 -0.00003 0.00036 1.76815 A11 1.80676 -0.00011 0.00077 -0.00059 -0.00026 1.80650 A12 1.80182 -0.00009 -0.00156 0.00034 -0.00032 1.80150 A13 2.03915 0.00004 0.00311 0.00129 0.00467 2.04383 A14 2.08669 -0.00007 -0.00293 -0.00090 -0.00381 2.08288 A15 1.92726 0.00016 0.00013 -0.00017 -0.00069 1.92657 A16 1.76780 0.00004 0.00050 -0.00003 0.00037 1.76817 A17 1.80680 -0.00011 0.00078 -0.00060 -0.00025 1.80655 A18 1.80179 -0.00009 -0.00159 0.00035 -0.00034 1.80144 A19 1.95677 0.00008 -0.00042 0.00093 0.00036 1.95713 A20 1.86045 -0.00005 0.00010 -0.00081 -0.00062 1.85982 A21 1.89004 -0.00006 0.00020 -0.00028 0.00004 1.89008 A22 1.87652 -0.00003 0.00011 -0.00039 -0.00026 1.87626 A23 1.95460 -0.00003 -0.00003 -0.00028 -0.00045 1.95415 A24 1.92326 0.00009 0.00003 0.00084 0.00095 1.92421 A25 1.89003 -0.00006 0.00019 -0.00028 0.00003 1.89007 A26 1.86042 -0.00005 0.00012 -0.00081 -0.00061 1.85981 A27 1.95678 0.00008 -0.00042 0.00093 0.00036 1.95714 A28 1.92326 0.00009 0.00003 0.00083 0.00095 1.92422 A29 1.95461 -0.00003 -0.00003 -0.00028 -0.00046 1.95416 A30 1.87653 -0.00003 0.00012 -0.00039 -0.00026 1.87627 D1 -1.23332 0.00000 0.01795 -0.00007 0.01993 -1.21339 D2 0.90687 0.00002 0.01896 0.00031 0.02145 0.92831 D3 2.99213 -0.00001 0.01472 -0.00005 0.01758 3.00971 D4 2.18302 0.00001 0.16904 0.00469 0.17313 2.35616 D5 -1.95997 0.00004 0.17005 0.00507 0.17465 -1.78533 D6 0.12529 0.00000 0.16581 0.00471 0.17078 0.29607 D7 1.87886 -0.00001 0.00342 -0.00040 0.00213 1.88099 D8 -2.26414 0.00002 0.00443 -0.00002 0.00364 -2.26049 D9 -0.17887 -0.00002 0.00019 -0.00038 -0.00022 -0.17909 D10 2.18385 0.00001 0.16911 0.00469 0.17321 2.35706 D11 -1.95919 0.00004 0.17015 0.00506 0.17474 -1.78445 D12 0.12603 0.00000 0.16586 0.00472 0.17084 0.29687 D13 -1.23266 -0.00001 0.01801 -0.00012 0.01995 -1.21270 D14 0.90749 0.00002 0.01905 0.00025 0.02149 0.92898 D15 2.99271 -0.00002 0.01476 -0.00009 0.01759 3.01030 D16 1.87949 -0.00001 0.00346 -0.00044 0.00213 1.88162 D17 -2.26355 0.00001 0.00450 -0.00007 0.00367 -2.25988 D18 -0.17833 -0.00002 0.00021 -0.00041 -0.00023 -0.17856 D19 0.57328 0.00004 -0.00050 0.00114 0.00067 0.57396 D20 -1.49577 0.00000 -0.00069 0.00074 -0.00013 -1.49590 D21 2.73850 0.00002 -0.00067 0.00120 0.00036 2.73886 D22 -1.62234 -0.00003 -0.00482 0.00005 -0.00441 -1.62674 D23 2.59180 -0.00008 -0.00501 -0.00035 -0.00521 2.58659 D24 0.54288 -0.00006 -0.00499 0.00011 -0.00472 0.53816 D25 2.82356 -0.00001 -0.00507 0.00016 -0.00462 2.81894 D26 0.75451 -0.00006 -0.00527 -0.00024 -0.00542 0.74909 D27 -1.29441 -0.00003 -0.00525 0.00022 -0.00493 -1.29934 D28 2.73806 0.00002 -0.00067 0.00122 0.00038 2.73845 D29 -1.49620 0.00000 -0.00070 0.00076 -0.00012 -1.49631 D30 0.57286 0.00004 -0.00051 0.00116 0.00069 0.57354 D31 0.54240 -0.00006 -0.00501 0.00014 -0.00471 0.53769 D32 2.59133 -0.00008 -0.00504 -0.00032 -0.00521 2.58612 D33 -1.62280 -0.00003 -0.00485 0.00008 -0.00441 -1.62721 D34 -1.29491 -0.00003 -0.00527 0.00025 -0.00492 -1.29983 D35 0.75402 -0.00006 -0.00530 -0.00021 -0.00542 0.74860 D36 2.82307 -0.00001 -0.00511 0.00019 -0.00462 2.81845 D37 -0.68991 0.00002 0.00064 -0.00146 -0.00119 -0.69110 D38 1.33880 -0.00002 0.00091 -0.00214 -0.00138 1.33741 D39 -2.85643 -0.00001 0.00105 -0.00225 -0.00137 -2.85779 D40 -2.85642 -0.00001 0.00104 -0.00225 -0.00138 -2.85779 D41 -0.82771 -0.00006 0.00131 -0.00292 -0.00157 -0.82928 D42 1.26026 -0.00005 0.00145 -0.00303 -0.00155 1.25870 D43 1.33882 -0.00002 0.00090 -0.00214 -0.00139 1.33743 D44 -2.91565 -0.00006 0.00116 -0.00281 -0.00158 -2.91724 D45 -0.82769 -0.00006 0.00131 -0.00292 -0.00157 -0.82926 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.062490 0.001800 NO RMS Displacement 0.011251 0.001200 NO Predicted change in Energy=-2.511360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.538853 0.000016 -0.000196 2 17 0 1.962269 1.528931 0.674241 3 17 0 1.961511 -1.529195 -0.675693 4 15 0 -0.984109 1.393209 0.514764 5 1 0 -1.176229 1.657231 1.886949 6 1 0 -0.933116 2.695648 -0.012059 7 15 0 -0.984507 -1.393095 -0.514251 8 1 0 -1.176932 -1.657692 -1.886272 9 1 0 -0.933619 -2.695300 0.013165 10 6 0 -2.656817 -0.768147 0.049301 11 1 0 -3.477549 -1.214623 -0.520948 12 1 0 -2.771985 -1.081874 1.093703 13 6 0 -2.656623 0.768729 -0.048633 14 1 0 -2.771787 1.082496 -1.093024 15 1 0 -3.477185 1.215426 0.521690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.195122 0.000000 3 Cl 2.195162 3.342822 0.000000 4 P 2.127342 2.953811 4.316748 0.000000 5 H 3.041248 3.367090 5.154208 1.410500 0.000000 6 H 3.071363 3.196168 5.164163 1.405877 2.177991 7 P 2.127354 4.316739 2.953575 2.970246 3.886774 8 H 3.041249 5.154161 3.366280 3.887177 5.022541 9 H 3.071332 5.164041 3.196264 4.119473 4.744940 10 C 3.287070 5.196448 4.736430 2.772375 3.384014 11 H 4.228240 6.208638 5.450347 3.753762 4.397908 12 H 3.650856 5.422676 5.073150 3.107685 3.267778 13 C 3.286995 4.736520 5.196232 1.872083 2.593738 14 H 3.650530 5.072851 5.422104 2.424318 3.428755 15 H 4.228256 5.450616 6.208550 2.499416 2.711738 6 7 8 9 10 6 H 0.000000 7 P 4.119788 0.000000 8 H 4.745913 1.410490 0.000000 9 H 5.391007 1.405879 2.178003 0.000000 10 C 3.869468 1.872104 2.593799 2.585467 0.000000 11 H 4.692902 2.499431 2.711689 2.991532 1.094590 12 H 4.344401 2.424347 3.428704 2.674004 1.096569 13 C 2.585504 2.772410 3.384365 3.869375 1.539993 14 H 2.674220 3.107716 3.268246 4.344452 2.177844 15 H 2.991359 3.753798 4.398210 4.692772 2.197889 11 12 13 14 15 11 H 0.000000 12 H 1.767072 0.000000 13 C 2.197883 2.177837 0.000000 14 H 2.470249 3.076731 1.096570 0.000000 15 H 2.644284 2.470242 1.094590 1.767076 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.506140 -0.000045 -0.000055 2 17 0 1.929300 -1.669218 -0.083940 3 17 0 1.929054 1.669378 0.084108 4 15 0 -1.017030 -1.485051 0.017139 5 1 0 -1.209509 -2.221938 -1.170068 6 1 0 -0.965979 -2.513258 0.974571 7 15 0 -1.017012 1.484994 -0.017413 8 1 0 -1.209079 2.222414 1.169517 9 1 0 -0.966182 2.512756 -0.975337 10 6 0 -2.689499 0.700170 -0.320089 11 1 0 -3.510063 1.321054 0.053147 12 1 0 -2.804911 0.620004 -1.407618 13 6 0 -2.689368 -0.700244 0.320551 14 1 0 -2.804288 -0.620086 1.408132 15 1 0 -3.510097 -1.321126 -0.052324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3233633 0.8893907 0.5452747 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.3033432744 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000632 0.000000 0.000000 Ang= 0.07 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35226293 A.U. after 12 cycles NFock= 12 Conv=0.97D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000361791 -0.000003634 -0.000002369 2 17 -0.000071603 0.000019511 -0.000098666 3 17 -0.000070758 -0.000018306 0.000101625 4 15 -0.000143975 -0.000264764 0.000208883 5 1 0.000000233 0.000046862 0.000000334 6 1 0.000002463 -0.000010908 -0.000049236 7 15 -0.000145513 0.000267198 -0.000207396 8 1 -0.000001483 -0.000045262 -0.000000747 9 1 0.000003928 0.000010071 0.000046768 10 6 0.000083051 0.000114981 -0.000060735 11 1 -0.000035687 0.000031025 0.000028693 12 1 -0.000014600 0.000037340 0.000010961 13 6 0.000082507 -0.000115685 0.000061405 14 1 -0.000014721 -0.000037285 -0.000010944 15 1 -0.000035634 -0.000031145 -0.000028576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361791 RMS 0.000105230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250672 RMS 0.000042145 Search for a local minimum. Step number 19 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 18 19 DE= -4.37D-06 DEPred=-2.51D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 4.6024D+00 1.2805D+00 Trust test= 1.74D+00 RLast= 4.27D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00379 0.01806 0.01890 0.04229 Eigenvalues --- 0.04953 0.05175 0.05694 0.06110 0.06486 Eigenvalues --- 0.06504 0.07142 0.07155 0.07591 0.07804 Eigenvalues --- 0.09027 0.09986 0.10136 0.10556 0.11359 Eigenvalues --- 0.12103 0.13961 0.14727 0.16536 0.19815 Eigenvalues --- 0.21459 0.21479 0.21589 0.21784 0.21825 Eigenvalues --- 0.21889 0.21911 0.22350 0.22364 0.26542 Eigenvalues --- 0.34037 0.34053 0.34388 0.34400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.34317861D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98037 0.16957 -0.60026 0.56164 -0.11132 Iteration 1 RMS(Cart)= 0.00542472 RMS(Int)= 0.00089467 Iteration 2 RMS(Cart)= 0.00010696 RMS(Int)= 0.00089248 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00089248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14818 -0.00006 -0.00081 -0.00018 -0.00099 4.14719 R2 4.14826 -0.00006 -0.00081 -0.00018 -0.00100 4.14726 R3 4.02009 0.00001 0.00098 -0.00029 0.00129 4.02138 R4 4.02012 0.00001 0.00097 -0.00030 0.00128 4.02140 R5 2.66546 0.00001 0.00006 0.00005 0.00011 2.66557 R6 2.65672 0.00001 0.00008 0.00001 0.00009 2.65681 R7 3.53772 -0.00005 -0.00028 -0.00009 -0.00080 3.53693 R8 2.66544 0.00001 0.00006 0.00005 0.00011 2.66555 R9 2.65673 0.00001 0.00008 0.00001 0.00009 2.65682 R10 3.53776 -0.00005 -0.00029 -0.00010 -0.00080 3.53696 R11 2.06847 0.00000 -0.00003 0.00003 0.00000 2.06847 R12 2.07222 0.00000 -0.00003 0.00006 0.00003 2.07225 R13 2.91017 -0.00025 -0.00077 -0.00003 -0.00145 2.90871 R14 2.07222 0.00000 -0.00003 0.00006 0.00003 2.07225 R15 2.06848 0.00000 -0.00003 0.00003 0.00000 2.06847 A1 1.73098 -0.00004 -0.00175 0.00010 0.00150 1.73248 A2 1.50445 0.00008 0.00153 -0.00008 -0.00003 1.50443 A3 3.03853 -0.00004 -0.00289 -0.00005 0.00185 3.04038 A4 3.03835 -0.00003 -0.00289 -0.00003 0.00187 3.04022 A5 1.50428 0.00008 0.00153 -0.00006 -0.00001 1.50427 A6 1.54551 -0.00011 -0.00061 0.00005 -0.00218 1.54333 A7 2.04383 0.00003 -0.00072 0.00029 -0.00054 2.04329 A8 2.08293 -0.00005 0.00039 -0.00028 -0.00034 2.08259 A9 1.92653 0.00006 0.00047 -0.00007 0.00162 1.92815 A10 1.76815 0.00001 -0.00039 0.00007 -0.00014 1.76801 A11 1.80650 -0.00002 0.00097 0.00002 0.00038 1.80688 A12 1.80150 -0.00003 -0.00067 -0.00002 -0.00106 1.80044 A13 2.04383 0.00003 -0.00072 0.00029 -0.00054 2.04329 A14 2.08288 -0.00005 0.00039 -0.00028 -0.00033 2.08254 A15 1.92657 0.00006 0.00047 -0.00007 0.00162 1.92819 A16 1.76817 0.00001 -0.00039 0.00007 -0.00014 1.76803 A17 1.80655 -0.00002 0.00097 0.00001 0.00037 1.80692 A18 1.80144 -0.00003 -0.00067 -0.00001 -0.00105 1.80039 A19 1.95713 0.00003 0.00091 -0.00007 0.00115 1.95828 A20 1.85982 0.00003 -0.00056 0.00005 -0.00055 1.85927 A21 1.89008 -0.00001 0.00045 -0.00013 -0.00011 1.88997 A22 1.87626 0.00000 -0.00001 -0.00015 -0.00023 1.87604 A23 1.95415 -0.00002 -0.00048 0.00027 -0.00024 1.95391 A24 1.92421 -0.00002 -0.00034 0.00001 -0.00005 1.92416 A25 1.89007 -0.00001 0.00045 -0.00013 -0.00010 1.88996 A26 1.85981 0.00003 -0.00056 0.00006 -0.00055 1.85926 A27 1.95714 0.00003 0.00091 -0.00007 0.00115 1.95829 A28 1.92422 -0.00002 -0.00034 0.00001 -0.00005 1.92417 A29 1.95416 -0.00002 -0.00048 0.00027 -0.00024 1.95392 A30 1.87627 0.00000 -0.00001 -0.00015 -0.00023 1.87604 D1 -1.21339 0.00005 -0.00829 0.00012 -0.00764 -1.22103 D2 0.92831 0.00004 -0.00921 0.00024 -0.00872 0.91960 D3 3.00971 0.00001 -0.00942 -0.00005 -0.00903 3.00068 D4 2.35616 0.00000 -0.09033 0.00037 -0.08982 2.26633 D5 -1.78533 -0.00001 -0.09126 0.00050 -0.09090 -1.87622 D6 0.29607 -0.00004 -0.09147 0.00020 -0.09122 0.20486 D7 1.88099 0.00004 0.00160 0.00006 0.00162 1.88261 D8 -2.26049 0.00003 0.00067 0.00018 0.00055 -2.25994 D9 -0.17909 0.00000 0.00046 -0.00011 0.00023 -0.17886 D10 2.35706 0.00000 -0.09037 0.00037 -0.08987 2.26719 D11 -1.78445 -0.00001 -0.09130 0.00049 -0.09094 -1.87539 D12 0.29687 -0.00004 -0.09150 0.00021 -0.09125 0.20562 D13 -1.21270 0.00005 -0.00835 0.00007 -0.00774 -1.22044 D14 0.92898 0.00004 -0.00927 0.00020 -0.00882 0.92016 D15 3.01030 0.00001 -0.00948 -0.00009 -0.00912 3.00118 D16 1.88162 0.00003 0.00156 0.00003 0.00155 1.88317 D17 -2.25988 0.00003 0.00063 0.00015 0.00047 -2.25941 D18 -0.17856 0.00000 0.00043 -0.00014 0.00017 -0.17840 D19 0.57396 0.00004 -0.00135 0.00037 -0.00071 0.57325 D20 -1.49590 0.00005 -0.00088 0.00038 -0.00030 -1.49620 D21 2.73886 0.00002 -0.00101 0.00057 -0.00031 2.73855 D22 -1.62674 -0.00002 -0.00137 0.00004 -0.00122 -1.62797 D23 2.58659 0.00000 -0.00090 0.00006 -0.00081 2.58578 D24 0.53816 -0.00003 -0.00103 0.00024 -0.00083 0.53734 D25 2.81894 -0.00001 -0.00104 -0.00003 -0.00086 2.81808 D26 0.74909 0.00000 -0.00057 -0.00001 -0.00045 0.74864 D27 -1.29934 -0.00003 -0.00070 0.00017 -0.00046 -1.29980 D28 2.73845 0.00002 -0.00099 0.00059 -0.00027 2.73818 D29 -1.49631 0.00005 -0.00086 0.00041 -0.00025 -1.49657 D30 0.57354 0.00004 -0.00132 0.00039 -0.00066 0.57288 D31 0.53769 -0.00003 -0.00101 0.00027 -0.00078 0.53692 D32 2.58612 0.00000 -0.00087 0.00009 -0.00076 2.58536 D33 -1.62721 -0.00002 -0.00134 0.00007 -0.00117 -1.62838 D34 -1.29983 -0.00003 -0.00068 0.00020 -0.00041 -1.30024 D35 0.74860 0.00000 -0.00054 0.00001 -0.00039 0.74820 D36 2.81845 -0.00001 -0.00101 -0.00001 -0.00080 2.81765 D37 -0.69110 -0.00001 0.00164 -0.00044 0.00147 -0.68963 D38 1.33741 0.00001 0.00104 -0.00044 0.00072 1.33813 D39 -2.85779 -0.00003 0.00049 -0.00044 0.00025 -2.85755 D40 -2.85779 -0.00003 0.00049 -0.00044 0.00025 -2.85754 D41 -0.82928 -0.00001 -0.00011 -0.00044 -0.00050 -0.82978 D42 1.25870 -0.00004 -0.00067 -0.00044 -0.00098 1.25773 D43 1.33743 0.00001 0.00104 -0.00044 0.00072 1.33815 D44 -2.91724 0.00002 0.00044 -0.00044 -0.00003 -2.91727 D45 -0.82926 -0.00001 -0.00012 -0.00044 -0.00050 -0.82976 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.030612 0.001800 NO RMS Displacement 0.005465 0.001200 NO Predicted change in Energy=-2.867723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.540846 0.000009 -0.000195 2 17 0 1.962656 1.536667 0.658143 3 17 0 1.961923 -1.536963 -0.659494 4 15 0 -0.984219 1.391331 0.516409 5 1 0 -1.175238 1.654152 1.889037 6 1 0 -0.934307 2.694342 -0.009229 7 15 0 -0.984623 -1.391204 -0.515933 8 1 0 -1.175980 -1.654532 -1.888408 9 1 0 -0.934800 -2.694009 0.010226 10 6 0 -2.657050 -0.767871 0.047652 11 1 0 -3.478159 -1.212874 -0.523204 12 1 0 -2.772188 -1.083772 1.091419 13 6 0 -2.656864 0.768444 -0.046964 14 1 0 -2.772035 1.084381 -1.090717 15 1 0 -3.477788 1.213661 0.523991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194600 0.000000 3 Cl 2.194634 3.344155 0.000000 4 P 2.128022 2.953859 4.317106 0.000000 5 H 3.041436 3.372726 5.149758 1.410557 0.000000 6 H 3.071740 3.190296 5.168649 1.405925 2.177948 7 P 2.128031 4.317098 2.953640 2.967866 3.885152 8 H 3.041438 5.149729 3.372015 3.885511 5.021601 9 H 3.071706 5.168527 3.190343 4.116876 4.742810 10 C 3.289144 5.198584 4.735660 2.771326 3.384178 11 H 4.230488 6.209511 5.451431 3.752654 4.397976 12 H 3.652725 5.428921 5.067828 3.107025 3.268436 13 C 3.289077 4.735748 5.198392 1.871662 2.593799 14 H 3.652435 5.067580 5.428421 2.423501 3.428313 15 H 4.230502 5.451676 6.209431 2.499902 2.712770 6 7 8 9 10 6 H 0.000000 7 P 4.117155 0.000000 8 H 4.743672 1.410548 0.000000 9 H 5.388386 1.405926 2.177956 0.000000 10 C 3.867557 1.871680 2.593852 2.584097 0.000000 11 H 4.690596 2.499915 2.712724 2.991151 1.094589 12 H 4.343199 2.423527 3.428267 2.671673 1.096585 13 C 2.584126 2.771353 3.384486 3.867474 1.539225 14 H 2.671859 3.107047 3.268845 4.343241 2.177141 15 H 2.990993 3.752684 4.398241 4.690483 2.197038 11 12 13 14 15 11 H 0.000000 12 H 1.766938 0.000000 13 C 2.197032 2.177136 0.000000 14 H 2.469426 3.076135 1.096585 0.000000 15 H 2.642856 2.469422 1.094589 1.766941 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.507588 -0.000041 -0.000039 2 17 0 1.929144 -1.670363 -0.074027 3 17 0 1.928919 1.670507 0.074164 4 15 0 -1.017689 -1.483937 0.007892 5 1 0 -1.209052 -2.214217 -1.183637 6 1 0 -0.967732 -2.517627 0.959530 7 15 0 -1.017670 1.483886 -0.008130 8 1 0 -1.208683 2.214641 1.183153 9 1 0 -0.967891 2.517185 -0.960203 10 6 0 -2.690271 0.702009 -0.315148 11 1 0 -3.511216 1.319952 0.062106 12 1 0 -2.805638 0.629261 -1.403218 13 6 0 -2.690159 -0.702073 0.315542 14 1 0 -2.805101 -0.629331 1.403658 15 1 0 -3.511248 -1.320016 -0.061400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3237163 0.8893260 0.5450555 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.2922667990 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000277 0.000001 0.000001 Ang= -0.03 deg. 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 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35226647 A.U. after 12 cycles NFock= 12 Conv=0.30D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000290786 -0.000003097 -0.000001118 2 17 0.000055518 -0.000031074 0.000012752 3 17 0.000056669 0.000032120 -0.000010729 4 15 0.000066964 0.000131210 0.000062510 5 1 0.000023362 0.000000951 -0.000001808 6 1 0.000003987 -0.000006442 0.000004503 7 15 0.000065664 -0.000129491 -0.000061921 8 1 0.000021903 0.000000542 0.000001489 9 1 0.000005014 0.000005716 -0.000006443 10 6 -0.000013575 -0.000066614 0.000011497 11 1 0.000022244 -0.000042497 -0.000008176 12 1 -0.000012486 0.000020694 0.000013852 13 6 -0.000014136 0.000066142 -0.000010899 14 1 -0.000012635 -0.000020554 -0.000013781 15 1 0.000022293 0.000042394 0.000008273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290786 RMS 0.000059739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140132 RMS 0.000036510 Search for a local minimum. Step number 20 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 18 19 20 DE= -3.53D-06 DEPred=-2.87D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 4.6024D+00 6.6958D-01 Trust test= 1.23D+00 RLast= 2.23D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00385 0.01492 0.01808 0.04175 Eigenvalues --- 0.04952 0.05177 0.05639 0.06105 0.06501 Eigenvalues --- 0.06523 0.07110 0.07140 0.07590 0.07782 Eigenvalues --- 0.08990 0.10003 0.10146 0.10224 0.12110 Eigenvalues --- 0.12384 0.13360 0.14727 0.16542 0.19955 Eigenvalues --- 0.21205 0.21467 0.21480 0.21590 0.21799 Eigenvalues --- 0.21825 0.21891 0.22239 0.23134 0.27016 Eigenvalues --- 0.34037 0.34055 0.34388 0.34399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.15246683D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55486 0.46313 0.04954 -0.25954 0.19201 Iteration 1 RMS(Cart)= 0.00069506 RMS(Int)= 0.00035144 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00035143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14719 0.00002 0.00011 -0.00004 0.00007 4.14726 R2 4.14726 0.00002 0.00012 -0.00005 0.00007 4.14733 R3 4.02138 -0.00002 -0.00037 -0.00016 -0.00026 4.02112 R4 4.02140 -0.00002 -0.00037 -0.00017 -0.00026 4.02114 R5 2.66557 -0.00001 -0.00005 0.00001 -0.00003 2.66553 R6 2.65681 -0.00001 -0.00002 0.00000 -0.00002 2.65679 R7 3.53693 0.00004 0.00032 -0.00001 0.00015 3.53708 R8 2.66555 -0.00001 -0.00005 0.00002 -0.00003 2.66552 R9 2.65682 -0.00001 -0.00002 0.00000 -0.00002 2.65680 R10 3.53696 0.00004 0.00032 -0.00001 0.00015 3.53711 R11 2.06847 0.00000 -0.00001 0.00002 0.00001 2.06848 R12 2.07225 0.00001 -0.00002 0.00003 0.00002 2.07226 R13 2.90871 0.00014 0.00044 0.00014 0.00021 2.90892 R14 2.07225 0.00001 -0.00002 0.00003 0.00002 2.07226 R15 2.06847 0.00000 -0.00001 0.00002 0.00001 2.06848 A1 1.73248 -0.00008 -0.00230 0.00008 -0.00078 1.73170 A2 1.50443 -0.00003 0.00083 -0.00009 0.00010 1.50453 A3 3.04038 0.00011 -0.00139 0.00000 0.00035 3.04072 A4 3.04022 0.00011 -0.00140 0.00001 0.00036 3.04058 A5 1.50427 -0.00002 0.00083 -0.00007 0.00011 1.50438 A6 1.54333 0.00013 0.00126 0.00008 0.00063 1.54396 A7 2.04329 0.00000 0.00016 0.00023 0.00032 2.04360 A8 2.08259 0.00002 0.00031 -0.00023 -0.00009 2.08251 A9 1.92815 -0.00009 -0.00103 -0.00005 -0.00055 1.92760 A10 1.76801 -0.00001 -0.00007 0.00004 0.00005 1.76806 A11 1.80688 0.00006 0.00043 0.00007 0.00035 1.80722 A12 1.80044 0.00003 0.00029 -0.00004 -0.00001 1.80042 A13 2.04329 0.00000 0.00016 0.00023 0.00031 2.04360 A14 2.08254 0.00002 0.00031 -0.00023 -0.00009 2.08246 A15 1.92819 -0.00009 -0.00102 -0.00005 -0.00055 1.92764 A16 1.76803 -0.00001 -0.00007 0.00003 0.00005 1.76808 A17 1.80692 0.00006 0.00044 0.00007 0.00034 1.80727 A18 1.80039 0.00003 0.00029 -0.00004 -0.00001 1.80038 A19 1.95828 -0.00005 -0.00019 -0.00009 -0.00015 1.95813 A20 1.85927 0.00002 0.00012 -0.00001 0.00008 1.85935 A21 1.88997 0.00002 0.00030 -0.00006 0.00007 1.89005 A22 1.87604 0.00000 0.00012 -0.00010 0.00000 1.87604 A23 1.95391 0.00003 -0.00009 0.00023 0.00015 1.95406 A24 1.92416 -0.00003 -0.00026 0.00001 -0.00016 1.92400 A25 1.88996 0.00002 0.00030 -0.00006 0.00007 1.89003 A26 1.85926 0.00002 0.00011 -0.00001 0.00008 1.85934 A27 1.95829 -0.00005 -0.00019 -0.00009 -0.00015 1.95814 A28 1.92417 -0.00003 -0.00026 0.00001 -0.00016 1.92400 A29 1.95392 0.00003 -0.00009 0.00023 0.00015 1.95407 A30 1.87604 0.00000 0.00012 -0.00010 0.00000 1.87605 D1 -1.22103 -0.00003 0.00097 0.00018 0.00107 -1.21996 D2 0.91960 -0.00002 0.00133 0.00024 0.00137 0.92096 D3 3.00068 -0.00004 0.00109 -0.00004 0.00082 3.00149 D4 2.26633 0.00001 0.01068 0.00014 0.01095 2.27728 D5 -1.87622 0.00002 0.01104 0.00020 0.01125 -1.86497 D6 0.20486 0.00000 0.01079 -0.00008 0.01070 0.21556 D7 1.88261 0.00002 -0.00010 0.00018 0.00019 1.88280 D8 -2.25994 0.00002 0.00026 0.00024 0.00049 -2.25945 D9 -0.17886 0.00000 0.00002 -0.00004 -0.00006 -0.17892 D10 2.26719 0.00001 0.01069 0.00014 0.01095 2.27815 D11 -1.87539 0.00002 0.01105 0.00020 0.01125 -1.86414 D12 0.20562 0.00000 0.01080 -0.00008 0.01071 0.21633 D13 -1.22044 -0.00003 0.00100 0.00014 0.00105 -1.21940 D14 0.92016 -0.00002 0.00135 0.00020 0.00135 0.92151 D15 3.00118 -0.00004 0.00111 -0.00008 0.00080 3.00198 D16 1.88317 0.00001 -0.00008 0.00015 0.00017 1.88334 D17 -2.25941 0.00002 0.00028 0.00020 0.00047 -2.25894 D18 -0.17840 0.00000 0.00003 -0.00007 -0.00007 -0.17847 D19 0.57325 -0.00001 0.00005 0.00013 0.00027 0.57352 D20 -1.49620 0.00000 0.00014 0.00015 0.00038 -1.49582 D21 2.73855 0.00001 0.00003 0.00032 0.00041 2.73896 D22 -1.62797 -0.00001 0.00016 -0.00017 -0.00002 -1.62799 D23 2.58578 0.00001 0.00025 -0.00015 0.00009 2.58587 D24 0.53734 0.00002 0.00013 0.00002 0.00012 0.53746 D25 2.81808 -0.00002 0.00001 -0.00022 -0.00017 2.81791 D26 0.74864 -0.00001 0.00010 -0.00020 -0.00006 0.74858 D27 -1.29980 0.00000 -0.00002 -0.00003 -0.00003 -1.29983 D28 2.73818 0.00001 0.00001 0.00034 0.00042 2.73860 D29 -1.49657 0.00000 0.00013 0.00017 0.00039 -1.49617 D30 0.57288 -0.00001 0.00004 0.00015 0.00028 0.57316 D31 0.53692 0.00002 0.00012 0.00004 0.00013 0.53705 D32 2.58536 0.00001 0.00024 -0.00013 0.00010 2.58546 D33 -1.62838 -0.00001 0.00015 -0.00015 -0.00001 -1.62839 D34 -1.30024 0.00000 -0.00003 0.00000 -0.00002 -1.30025 D35 0.74820 0.00000 0.00009 -0.00017 -0.00005 0.74816 D36 2.81765 -0.00002 -0.00001 -0.00019 -0.00016 2.81749 D37 -0.68963 -0.00003 -0.00054 -0.00017 -0.00057 -0.69020 D38 1.33813 -0.00001 -0.00037 -0.00021 -0.00052 1.33762 D39 -2.85755 -0.00001 -0.00045 -0.00017 -0.00053 -2.85807 D40 -2.85754 -0.00001 -0.00045 -0.00017 -0.00053 -2.85807 D41 -0.82978 0.00001 -0.00029 -0.00021 -0.00048 -0.83026 D42 1.25773 0.00002 -0.00037 -0.00017 -0.00049 1.25724 D43 1.33815 -0.00001 -0.00037 -0.00021 -0.00052 1.33763 D44 -2.91727 0.00001 -0.00021 -0.00024 -0.00047 -2.91774 D45 -0.82976 0.00001 -0.00029 -0.00021 -0.00048 -0.83024 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003148 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-5.579019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.540206 0.000006 -0.000195 2 17 0 1.962690 1.535379 0.659809 3 17 0 1.961967 -1.535677 -0.661140 4 15 0 -0.984290 1.391668 0.516610 5 1 0 -1.175250 1.654937 1.889143 6 1 0 -0.934265 2.694474 -0.009498 7 15 0 -0.984696 -1.391540 -0.516140 8 1 0 -1.176000 -1.655301 -1.888523 9 1 0 -0.934761 -2.694147 0.010472 10 6 0 -2.656984 -0.767917 0.047805 11 1 0 -3.478195 -1.213169 -0.522719 12 1 0 -2.771884 -1.083448 1.091718 13 6 0 -2.656799 0.768489 -0.047113 14 1 0 -2.771741 1.084055 -1.091011 15 1 0 -3.477823 1.213952 0.523517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194638 0.000000 3 Cl 2.194670 3.343096 0.000000 4 P 2.127885 2.953955 4.317044 0.000000 5 H 3.041576 3.372273 5.150349 1.410540 0.000000 6 H 3.071531 3.191209 5.167879 1.405915 2.177969 7 P 2.127893 4.317036 2.953748 2.968640 3.886222 8 H 3.041577 5.150321 3.371590 3.886571 5.022792 9 H 3.071499 5.167761 3.191262 4.117343 4.743604 10 C 3.288470 5.198183 4.735691 2.771550 3.384713 11 H 4.229938 6.209358 5.451471 3.752991 4.398485 12 H 3.651861 5.427798 5.068173 3.106838 3.268620 13 C 3.288404 4.735772 5.198000 1.871743 2.594198 14 H 3.651579 5.067928 5.427318 2.423644 3.428703 15 H 4.229952 5.451703 6.209282 2.499867 2.713161 6 7 8 9 10 6 H 0.000000 7 P 4.117614 0.000000 8 H 4.744440 1.410532 0.000000 9 H 5.388658 1.405916 2.177976 0.000000 10 C 3.867712 1.871760 2.594249 2.584146 0.000000 11 H 4.690912 2.499879 2.713117 2.991095 1.094594 12 H 4.343065 2.423669 3.428659 2.671792 1.096593 13 C 2.584175 2.771577 3.385013 3.867632 1.539335 14 H 2.671972 3.106860 3.269019 4.343107 2.177125 15 H 2.990943 3.753020 4.398743 4.690802 2.197245 11 12 13 14 15 11 H 0.000000 12 H 1.766950 0.000000 13 C 2.197239 2.177119 0.000000 14 H 2.469671 3.076098 1.096593 0.000000 15 H 2.643015 2.469666 1.094594 1.766953 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.507103 -0.000039 -0.000037 2 17 0 1.929331 -1.669794 -0.075005 3 17 0 1.929120 1.669929 0.075137 4 15 0 -1.017605 -1.484318 0.008737 5 1 0 -1.208907 -2.215717 -1.182095 6 1 0 -0.967539 -2.517063 0.961379 7 15 0 -1.017587 1.484269 -0.008969 8 1 0 -1.208549 2.216130 1.181625 9 1 0 -0.967692 2.516636 -0.962032 10 6 0 -2.690048 0.701806 -0.315743 11 1 0 -3.511096 1.320098 0.060730 12 1 0 -2.805176 0.627989 -1.403775 13 6 0 -2.689940 -0.701866 0.316125 14 1 0 -2.804655 -0.628056 1.404201 15 1 0 -3.511128 -1.320156 -0.060046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238649 0.8893268 0.5451074 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.3099770902 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35226703 A.U. after 11 cycles NFock= 11 Conv=0.42D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000123850 -0.000002944 -0.000000912 2 17 0.000024675 -0.000007892 0.000011224 3 17 0.000025647 0.000008927 -0.000009281 4 15 0.000030099 0.000057092 0.000015005 5 1 0.000006149 -0.000001034 -0.000001256 6 1 0.000005909 -0.000002263 0.000005357 7 15 0.000028981 -0.000055496 -0.000014618 8 1 0.000004648 0.000002468 0.000000927 9 1 0.000006925 0.000001585 -0.000007216 10 6 -0.000011187 -0.000041198 0.000006243 11 1 0.000010682 -0.000018502 -0.000004610 12 1 -0.000003804 0.000004754 0.000004624 13 6 -0.000011656 0.000040781 -0.000005620 14 1 -0.000003941 -0.000004674 -0.000004572 15 1 0.000010723 0.000018396 0.000004705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123850 RMS 0.000026032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076090 RMS 0.000015301 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -5.62D-07 DEPred=-5.58D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.71D-02 DXMaxT set to 2.74D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00020 0.00388 0.01369 0.01808 0.04162 Eigenvalues --- 0.04951 0.05176 0.05623 0.06107 0.06493 Eigenvalues --- 0.06502 0.07055 0.07140 0.07591 0.07792 Eigenvalues --- 0.08720 0.09999 0.10143 0.10206 0.11951 Eigenvalues --- 0.12109 0.13279 0.14727 0.16486 0.19941 Eigenvalues --- 0.21137 0.21480 0.21485 0.21589 0.21802 Eigenvalues --- 0.21825 0.21890 0.22267 0.23040 0.26757 Eigenvalues --- 0.34037 0.34053 0.34388 0.34400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.93176809D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54824 -0.63741 0.09034 -0.01697 0.01580 Iteration 1 RMS(Cart)= 0.00051594 RMS(Int)= 0.00002221 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14726 0.00001 0.00009 0.00004 0.00013 4.14740 R2 4.14733 0.00001 0.00009 0.00003 0.00013 4.14745 R3 4.02112 -0.00001 -0.00018 -0.00003 -0.00019 4.02093 R4 4.02114 -0.00001 -0.00018 -0.00003 -0.00019 4.02094 R5 2.66553 0.00000 -0.00002 0.00000 -0.00002 2.66551 R6 2.65679 0.00000 -0.00002 0.00000 -0.00002 2.65678 R7 3.53708 0.00002 0.00012 0.00001 0.00012 3.53720 R8 2.66552 0.00000 -0.00002 0.00000 -0.00002 2.66550 R9 2.65680 0.00000 -0.00002 0.00000 -0.00002 2.65678 R10 3.53711 0.00002 0.00012 0.00001 0.00012 3.53723 R11 2.06848 0.00000 0.00001 0.00000 0.00000 2.06849 R12 2.07226 0.00000 0.00001 0.00000 0.00001 2.07227 R13 2.90892 0.00008 0.00026 0.00001 0.00025 2.90917 R14 2.07226 0.00000 0.00001 0.00000 0.00001 2.07227 R15 2.06848 0.00000 0.00001 0.00000 0.00000 2.06849 A1 1.73170 -0.00002 -0.00050 -0.00001 -0.00042 1.73128 A2 1.50453 -0.00002 0.00007 0.00000 0.00003 1.50456 A3 3.04072 0.00004 0.00000 -0.00001 0.00010 3.04082 A4 3.04058 0.00004 0.00000 0.00001 0.00012 3.04069 A5 1.50438 -0.00001 0.00007 0.00001 0.00005 1.50443 A6 1.54396 0.00005 0.00044 -0.00001 0.00039 1.54435 A7 2.04360 0.00000 0.00013 0.00005 0.00017 2.04378 A8 2.08251 0.00000 0.00002 -0.00006 -0.00005 2.08246 A9 1.92760 -0.00003 -0.00036 0.00001 -0.00032 1.92729 A10 1.76806 0.00000 0.00002 0.00000 0.00002 1.76808 A11 1.80722 0.00002 0.00014 -0.00004 0.00009 1.80731 A12 1.80042 0.00002 0.00009 0.00004 0.00011 1.80054 A13 2.04360 0.00000 0.00013 0.00005 0.00018 2.04378 A14 2.08246 0.00000 0.00002 -0.00006 -0.00004 2.08241 A15 1.92764 -0.00003 -0.00036 0.00000 -0.00032 1.92732 A16 1.76808 0.00000 0.00002 0.00000 0.00002 1.76810 A17 1.80727 0.00002 0.00014 -0.00004 0.00009 1.80735 A18 1.80038 0.00002 0.00009 0.00005 0.00011 1.80049 A19 1.95813 -0.00002 -0.00015 0.00000 -0.00014 1.95799 A20 1.85935 0.00001 0.00005 0.00003 0.00007 1.85942 A21 1.89005 0.00001 0.00005 -0.00002 0.00002 1.89006 A22 1.87604 0.00000 0.00001 0.00001 0.00002 1.87606 A23 1.95406 0.00002 0.00010 0.00001 0.00011 1.95417 A24 1.92400 -0.00001 -0.00006 -0.00002 -0.00007 1.92393 A25 1.89003 0.00001 0.00005 -0.00002 0.00002 1.89005 A26 1.85934 0.00001 0.00005 0.00003 0.00007 1.85941 A27 1.95814 -0.00002 -0.00015 0.00000 -0.00014 1.95799 A28 1.92400 -0.00001 -0.00006 -0.00002 -0.00007 1.92393 A29 1.95407 0.00002 0.00010 0.00001 0.00011 1.95418 A30 1.87605 0.00000 0.00001 0.00001 0.00002 1.87606 D1 -1.21996 -0.00001 0.00072 -0.00001 0.00071 -1.21926 D2 0.92096 -0.00001 0.00090 -0.00001 0.00087 0.92183 D3 3.00149 -0.00001 0.00073 0.00001 0.00072 3.00221 D4 2.27728 0.00000 0.00839 0.00003 0.00843 2.28572 D5 -1.86497 0.00001 0.00856 0.00003 0.00859 -1.85638 D6 0.21556 0.00000 0.00840 0.00005 0.00844 0.22400 D7 1.88280 0.00000 -0.00004 -0.00002 -0.00005 1.88276 D8 -2.25945 0.00000 0.00014 -0.00002 0.00011 -2.25934 D9 -0.17892 0.00000 -0.00003 0.00000 -0.00004 -0.17896 D10 2.27815 0.00000 0.00839 0.00003 0.00843 2.28658 D11 -1.86414 0.00000 0.00857 0.00002 0.00859 -1.85554 D12 0.21633 0.00000 0.00840 0.00005 0.00844 0.22478 D13 -1.21940 -0.00001 0.00072 -0.00004 0.00066 -1.21873 D14 0.92151 -0.00001 0.00089 -0.00005 0.00082 0.92233 D15 3.00198 -0.00002 0.00073 -0.00003 0.00068 3.00265 D16 1.88334 0.00000 -0.00004 -0.00005 -0.00008 1.88326 D17 -2.25894 0.00000 0.00013 -0.00005 0.00008 -2.25886 D18 -0.17847 0.00000 -0.00004 -0.00003 -0.00007 -0.17854 D19 0.57352 -0.00001 0.00013 0.00004 0.00017 0.57369 D20 -1.49582 0.00000 0.00015 0.00006 0.00021 -1.49561 D21 2.73896 0.00001 0.00019 0.00003 0.00022 2.73918 D22 -1.62799 0.00000 0.00009 0.00000 0.00009 -1.62790 D23 2.58587 0.00000 0.00011 0.00002 0.00012 2.58599 D24 0.53746 0.00001 0.00015 -0.00001 0.00014 0.53759 D25 2.81791 -0.00001 0.00000 0.00000 0.00000 2.81791 D26 0.74858 0.00000 0.00002 0.00002 0.00004 0.74862 D27 -1.29983 0.00000 0.00006 -0.00001 0.00005 -1.29978 D28 2.73860 0.00001 0.00019 0.00005 0.00025 2.73885 D29 -1.49617 0.00000 0.00015 0.00008 0.00023 -1.49594 D30 0.57316 0.00000 0.00013 0.00006 0.00020 0.57336 D31 0.53705 0.00001 0.00015 0.00001 0.00016 0.53721 D32 2.58546 0.00000 0.00011 0.00004 0.00015 2.58561 D33 -1.62839 0.00000 0.00009 0.00002 0.00011 -1.62828 D34 -1.30025 0.00000 0.00007 0.00001 0.00008 -1.30017 D35 0.74816 0.00000 0.00002 0.00004 0.00007 0.74822 D36 2.81749 -0.00001 0.00001 0.00002 0.00003 2.81752 D37 -0.69020 -0.00001 -0.00031 -0.00005 -0.00035 -0.69055 D38 1.33762 0.00000 -0.00026 -0.00004 -0.00030 1.33732 D39 -2.85807 0.00000 -0.00022 -0.00004 -0.00025 -2.85833 D40 -2.85807 0.00000 -0.00022 -0.00004 -0.00025 -2.85832 D41 -0.83026 0.00000 -0.00017 -0.00003 -0.00020 -0.83046 D42 1.25724 0.00001 -0.00013 -0.00003 -0.00015 1.25708 D43 1.33763 0.00000 -0.00026 -0.00004 -0.00030 1.33734 D44 -2.91774 0.00000 -0.00021 -0.00003 -0.00024 -2.91798 D45 -0.83024 0.00000 -0.00017 -0.00003 -0.00020 -0.83044 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002611 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-1.359156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.539811 0.000001 -0.000193 2 17 0 1.962677 1.534525 0.661191 3 17 0 1.961973 -1.534831 -0.662475 4 15 0 -0.984318 1.391907 0.516620 5 1 0 -1.175362 1.655384 1.889089 6 1 0 -0.934099 2.694615 -0.009687 7 15 0 -0.984729 -1.391777 -0.516167 8 1 0 -1.176131 -1.655712 -1.888490 9 1 0 -0.934598 -2.694299 0.010610 10 6 0 -2.656956 -0.767974 0.047971 11 1 0 -3.478182 -1.213450 -0.522361 12 1 0 -2.771727 -1.083217 1.091989 13 6 0 -2.656774 0.768542 -0.047270 14 1 0 -2.771605 1.083821 -1.091271 15 1 0 -3.477805 1.214226 0.523181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194708 0.000000 3 Cl 2.194737 3.342610 0.000000 4 P 2.127784 2.953984 4.317023 0.000000 5 H 3.041627 3.371888 5.150807 1.410528 0.000000 6 H 3.071391 3.191738 5.167356 1.405905 2.177971 7 P 2.127791 4.317015 2.953798 2.969098 3.886744 8 H 3.041629 5.150786 3.371264 3.887071 5.023291 9 H 3.071360 5.167244 3.191792 4.117717 4.744090 10 C 3.288073 5.197937 4.735748 2.771720 3.384893 11 H 4.229585 6.209276 5.451440 3.753228 4.398667 12 H 3.651371 5.427038 5.068531 3.106786 3.268590 13 C 3.288013 4.735818 5.197771 1.871808 2.594331 14 H 3.651109 5.068302 5.426598 2.423763 3.428880 15 H 4.229598 5.451650 6.209209 2.499818 2.713221 6 7 8 9 10 6 H 0.000000 7 P 4.117970 0.000000 8 H 4.744873 1.410520 0.000000 9 H 5.388952 1.405906 2.177977 0.000000 10 C 3.867956 1.871824 2.594379 2.584306 0.000000 11 H 4.691286 2.499830 2.713180 2.991119 1.094596 12 H 4.343107 2.423786 3.428839 2.672079 1.096597 13 C 2.584333 2.771746 3.385174 3.867881 1.539465 14 H 2.672248 3.106808 3.268966 4.343147 2.177191 15 H 2.990976 3.753255 4.398910 4.691183 2.197438 11 12 13 14 15 11 H 0.000000 12 H 1.766966 0.000000 13 C 2.197433 2.177186 0.000000 14 H 2.469891 3.076147 1.096597 0.000000 15 H 2.643250 2.469886 1.094596 1.766969 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.506810 -0.000035 -0.000031 2 17 0 1.929418 -1.669520 -0.075833 3 17 0 1.929229 1.669642 0.075952 4 15 0 -1.017534 -1.484539 0.009479 5 1 0 -1.208914 -2.216644 -1.180893 6 1 0 -0.967281 -2.516696 0.962735 7 15 0 -1.017516 1.484496 -0.009694 8 1 0 -1.208582 2.217034 1.180453 9 1 0 -0.967419 2.516298 -0.963344 10 6 0 -2.689916 0.701662 -0.316243 11 1 0 -3.510980 1.320265 0.059689 12 1 0 -2.804908 0.627051 -1.404239 13 6 0 -2.689817 -0.701715 0.316595 14 1 0 -2.804427 -0.627111 1.404632 15 1 0 -3.511010 -1.320316 -0.059057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238908 0.8893313 0.5451354 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.3143850333 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_321OPTOM2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=81119809. 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(RB3LYP) = -3192.35226714 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000010367 -0.000002693 -0.000000558 2 17 0.000001872 0.000000292 0.000004637 3 17 0.000002664 0.000000683 -0.000002934 4 15 0.000002255 0.000002068 0.000000193 5 1 -0.000000441 0.000000176 0.000000580 6 1 0.000002367 -0.000000059 0.000001380 7 15 0.000001309 -0.000000655 -0.000000071 8 1 -0.000001888 0.000001166 -0.000000888 9 1 0.000003329 -0.000000557 -0.000003088 10 6 -0.000000930 -0.000006246 0.000001764 11 1 0.000001306 -0.000000582 -0.000001318 12 1 -0.000000685 0.000000057 -0.000000403 13 6 -0.000001309 0.000005877 -0.000001132 14 1 -0.000000804 0.000000003 0.000000441 15 1 0.000001322 0.000000472 0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010367 RMS 0.000002548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007228 RMS 0.000001477 Search for a local minimum. Step number 22 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 18 19 20 21 22 DE= -1.13D-07 DEPred=-1.36D-07 R= 8.30D-01 Trust test= 8.30D-01 RLast= 2.09D-02 DXMaxT set to 2.74D+00 ITU= 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00019 0.00388 0.01325 0.01807 0.04151 Eigenvalues --- 0.04947 0.05171 0.05625 0.06106 0.06479 Eigenvalues --- 0.06502 0.07079 0.07140 0.07591 0.07826 Eigenvalues --- 0.08788 0.09990 0.10141 0.10212 0.11764 Eigenvalues --- 0.12111 0.13320 0.14727 0.16489 0.19930 Eigenvalues --- 0.21104 0.21480 0.21502 0.21590 0.21802 Eigenvalues --- 0.21825 0.21890 0.22292 0.22965 0.26882 Eigenvalues --- 0.34037 0.34057 0.34388 0.34404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.96771353D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.21361 -0.30340 0.09039 0.00723 -0.00783 Iteration 1 RMS(Cart)= 0.00015205 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14740 0.00000 0.00001 0.00001 0.00002 4.14742 R2 4.14745 0.00000 0.00001 0.00001 0.00002 4.14747 R3 4.02093 0.00000 -0.00001 -0.00001 -0.00003 4.02090 R4 4.02094 0.00000 -0.00001 -0.00001 -0.00003 4.02092 R5 2.66551 0.00000 0.00000 0.00000 0.00000 2.66551 R6 2.65678 0.00000 0.00000 0.00000 0.00000 2.65678 R7 3.53720 0.00000 0.00001 0.00000 0.00001 3.53722 R8 2.66550 0.00000 0.00000 0.00000 0.00000 2.66550 R9 2.65678 0.00000 0.00000 0.00000 0.00000 2.65678 R10 3.53723 0.00000 0.00001 0.00000 0.00001 3.53725 R11 2.06849 0.00000 0.00000 0.00000 0.00000 2.06848 R12 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R13 2.90917 0.00001 0.00004 -0.00001 0.00003 2.90920 R14 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 R15 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 A1 1.73128 0.00000 -0.00003 0.00002 -0.00002 1.73126 A2 1.50456 0.00000 0.00001 -0.00001 0.00000 1.50456 A3 3.04082 0.00000 -0.00005 -0.00002 -0.00007 3.04075 A4 3.04069 0.00000 -0.00005 -0.00001 -0.00006 3.04064 A5 1.50443 0.00000 0.00001 0.00000 0.00001 1.50444 A6 1.54435 0.00000 0.00003 0.00000 0.00003 1.54438 A7 2.04378 0.00000 0.00005 0.00002 0.00006 2.04384 A8 2.08246 0.00000 -0.00003 -0.00002 -0.00006 2.08240 A9 1.92729 0.00000 -0.00002 0.00000 -0.00002 1.92726 A10 1.76808 0.00000 0.00000 0.00000 0.00000 1.76808 A11 1.80731 0.00000 -0.00001 0.00000 -0.00001 1.80730 A12 1.80054 0.00000 0.00002 0.00001 0.00003 1.80057 A13 2.04378 0.00000 0.00005 0.00002 0.00006 2.04384 A14 2.08241 0.00000 -0.00003 -0.00002 -0.00005 2.08236 A15 1.92732 0.00000 -0.00002 0.00000 -0.00003 1.92730 A16 1.76810 0.00000 0.00000 0.00000 0.00000 1.76809 A17 1.80735 0.00000 -0.00001 0.00000 -0.00002 1.80734 A18 1.80049 0.00000 0.00002 0.00001 0.00004 1.80053 A19 1.95799 0.00000 -0.00001 0.00000 -0.00002 1.95797 A20 1.85942 0.00000 0.00000 0.00003 0.00003 1.85945 A21 1.89006 0.00000 0.00000 -0.00001 -0.00001 1.89005 A22 1.87606 0.00000 0.00000 0.00001 0.00001 1.87607 A23 1.95417 0.00000 0.00001 0.00000 0.00000 1.95417 A24 1.92393 0.00000 0.00001 -0.00001 0.00000 1.92392 A25 1.89005 0.00000 0.00000 -0.00001 -0.00001 1.89004 A26 1.85941 0.00000 0.00000 0.00003 0.00003 1.85944 A27 1.95799 0.00000 -0.00001 0.00000 -0.00002 1.95797 A28 1.92393 0.00000 0.00001 -0.00001 0.00000 1.92393 A29 1.95418 0.00000 0.00001 0.00000 0.00000 1.95418 A30 1.87606 0.00000 0.00000 0.00001 0.00001 1.87607 D1 -1.21926 0.00000 0.00021 0.00004 0.00025 -1.21901 D2 0.92183 0.00000 0.00023 0.00003 0.00025 0.92209 D3 3.00221 0.00000 0.00021 0.00003 0.00024 3.00245 D4 2.28572 0.00000 0.00212 0.00015 0.00227 2.28798 D5 -1.85638 0.00000 0.00214 0.00014 0.00228 -1.85410 D6 0.22400 0.00000 0.00212 0.00014 0.00226 0.22626 D7 1.88276 0.00000 -0.00001 0.00001 0.00000 1.88276 D8 -2.25934 0.00000 0.00001 0.00000 0.00001 -2.25933 D9 -0.17896 0.00000 0.00000 0.00000 0.00000 -0.17896 D10 2.28658 0.00000 0.00212 0.00015 0.00227 2.28884 D11 -1.85554 0.00000 0.00214 0.00014 0.00228 -1.85327 D12 0.22478 0.00000 0.00213 0.00014 0.00226 0.22704 D13 -1.21873 0.00000 0.00020 0.00000 0.00020 -1.21853 D14 0.92233 0.00000 0.00022 -0.00001 0.00021 0.92255 D15 3.00265 0.00000 0.00020 -0.00001 0.00020 3.00285 D16 1.88326 0.00000 -0.00002 -0.00001 -0.00003 1.88323 D17 -2.25886 0.00000 0.00000 -0.00002 -0.00002 -2.25888 D18 -0.17854 0.00000 -0.00001 -0.00002 -0.00003 -0.17857 D19 0.57369 0.00000 0.00002 0.00003 0.00004 0.57373 D20 -1.49561 0.00000 0.00001 0.00003 0.00004 -1.49557 D21 2.73918 0.00000 0.00001 0.00001 0.00002 2.73920 D22 -1.62790 0.00000 -0.00002 0.00000 -0.00001 -1.62791 D23 2.58599 0.00000 -0.00002 0.00001 -0.00001 2.58598 D24 0.53759 0.00000 -0.00002 -0.00001 -0.00003 0.53756 D25 2.81791 0.00000 -0.00002 0.00000 -0.00002 2.81789 D26 0.74862 0.00000 -0.00003 0.00001 -0.00002 0.74860 D27 -1.29978 0.00000 -0.00002 -0.00001 -0.00004 -1.29982 D28 2.73885 0.00000 0.00002 0.00003 0.00005 2.73890 D29 -1.49594 0.00000 0.00001 0.00005 0.00006 -1.49588 D30 0.57336 0.00000 0.00002 0.00005 0.00007 0.57342 D31 0.53721 0.00000 -0.00001 0.00001 -0.00001 0.53721 D32 2.58561 0.00000 -0.00002 0.00003 0.00001 2.58562 D33 -1.62828 0.00000 -0.00001 0.00003 0.00001 -1.62826 D34 -1.30017 0.00000 -0.00002 0.00001 -0.00001 -1.30019 D35 0.74822 0.00000 -0.00002 0.00003 0.00001 0.74823 D36 2.81752 0.00000 -0.00002 0.00002 0.00001 2.81753 D37 -0.69055 0.00000 -0.00003 -0.00004 -0.00007 -0.69062 D38 1.33732 0.00000 -0.00003 -0.00002 -0.00005 1.33727 D39 -2.85833 0.00000 -0.00002 -0.00002 -0.00004 -2.85836 D40 -2.85832 0.00000 -0.00002 -0.00002 -0.00004 -2.85836 D41 -0.83046 0.00000 -0.00001 0.00000 -0.00001 -0.83047 D42 1.25708 0.00000 0.00000 -0.00001 -0.00001 1.25708 D43 1.33734 0.00000 -0.00003 -0.00002 -0.00005 1.33729 D44 -2.91798 0.00000 -0.00002 0.00000 -0.00002 -2.91800 D45 -0.83044 0.00000 -0.00001 0.00000 -0.00002 -0.83046 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-3.640366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1947 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1947 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1278 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1278 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4105 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4059 -DE/DX = 0.0 ! ! R7 R(4,13) 1.8718 -DE/DX = 0.0 ! ! R8 R(7,8) 1.4105 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4059 -DE/DX = 0.0 ! ! R10 R(7,10) 1.8718 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0946 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0966 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5395 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0966 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.1951 -DE/DX = 0.0 ! ! A2 A(2,1,4) 86.2049 -DE/DX = 0.0 ! ! A3 A(2,1,7) 174.2263 -DE/DX = 0.0 ! ! A4 A(3,1,4) 174.2188 -DE/DX = 0.0 ! ! A5 A(3,1,7) 86.1972 -DE/DX = 0.0 ! ! A6 A(4,1,7) 88.4849 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.0999 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.3161 -DE/DX = 0.0 ! ! A9 A(1,4,13) 110.4254 -DE/DX = 0.0 ! ! A10 A(5,4,6) 101.3037 -DE/DX = 0.0 ! ! A11 A(5,4,13) 103.5513 -DE/DX = 0.0 ! ! A12 A(6,4,13) 103.1631 -DE/DX = 0.0 ! ! A13 A(1,7,8) 117.1 -DE/DX = 0.0 ! ! A14 A(1,7,9) 119.3136 -DE/DX = 0.0 ! ! A15 A(1,7,10) 110.4275 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.3044 -DE/DX = 0.0 ! ! A17 A(8,7,10) 103.5536 -DE/DX = 0.0 ! ! A18 A(9,7,10) 103.1607 -DE/DX = 0.0 ! ! A19 A(7,10,11) 112.1845 -DE/DX = 0.0 ! ! A20 A(7,10,12) 106.5368 -DE/DX = 0.0 ! ! A21 A(7,10,13) 108.2926 -DE/DX = 0.0 ! ! A22 A(11,10,12) 107.4902 -DE/DX = 0.0 ! ! A23 A(11,10,13) 111.9657 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.2328 -DE/DX = 0.0 ! ! A25 A(4,13,10) 108.2919 -DE/DX = 0.0 ! ! A26 A(4,13,14) 106.5362 -DE/DX = 0.0 ! ! A27 A(4,13,15) 112.1848 -DE/DX = 0.0 ! ! A28 A(10,13,14) 110.2332 -DE/DX = 0.0 ! ! A29 A(10,13,15) 111.9661 -DE/DX = 0.0 ! ! A30 A(14,13,15) 107.4905 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -69.8583 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 52.817 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 172.0139 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 130.9619 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -106.3628 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 12.8341 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 107.874 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -129.4507 -DE/DX = 0.0 ! ! D9 D(7,1,4,13) -10.2538 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 131.0112 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -106.3148 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 12.8787 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -69.8282 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 52.8458 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 172.0393 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 107.903 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -129.423 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -10.2295 -DE/DX = 0.0 ! ! D19 D(1,4,13,10) 32.8699 -DE/DX = 0.0 ! ! D20 D(1,4,13,14) -85.6919 -DE/DX = 0.0 ! ! D21 D(1,4,13,15) 156.9436 -DE/DX = 0.0 ! ! D22 D(5,4,13,10) -93.2718 -DE/DX = 0.0 ! ! D23 D(5,4,13,14) 148.1663 -DE/DX = 0.0 ! ! D24 D(5,4,13,15) 30.8018 -DE/DX = 0.0 ! ! D25 D(6,4,13,10) 161.4544 -DE/DX = 0.0 ! ! D26 D(6,4,13,14) 42.8926 -DE/DX = 0.0 ! ! D27 D(6,4,13,15) -74.4719 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 156.9245 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -85.7111 -DE/DX = 0.0 ! ! D30 D(1,7,10,13) 32.851 -DE/DX = 0.0 ! ! D31 D(8,7,10,11) 30.78 -DE/DX = 0.0 ! ! D32 D(8,7,10,12) 148.1444 -DE/DX = 0.0 ! ! D33 D(8,7,10,13) -93.2935 -DE/DX = 0.0 ! ! D34 D(9,7,10,11) -74.4945 -DE/DX = 0.0 ! ! D35 D(9,7,10,12) 42.87 -DE/DX = 0.0 ! ! D36 D(9,7,10,13) 161.432 -DE/DX = 0.0 ! ! D37 D(7,10,13,4) -39.5655 -DE/DX = 0.0 ! ! D38 D(7,10,13,14) 76.6228 -DE/DX = 0.0 ! ! D39 D(7,10,13,15) -163.77 -DE/DX = 0.0 ! ! D40 D(11,10,13,4) -163.7699 -DE/DX = 0.0 ! ! D41 D(11,10,13,14) -47.5816 -DE/DX = 0.0 ! ! D42 D(11,10,13,15) 72.0256 -DE/DX = 0.0 ! ! D43 D(12,10,13,4) 76.6237 -DE/DX = 0.0 ! ! D44 D(12,10,13,14) -167.188 -DE/DX = 0.0 ! ! D45 D(12,10,13,15) -47.5808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.539811 0.000001 -0.000193 2 17 0 1.962677 1.534525 0.661191 3 17 0 1.961973 -1.534831 -0.662475 4 15 0 -0.984318 1.391907 0.516620 5 1 0 -1.175362 1.655384 1.889089 6 1 0 -0.934099 2.694615 -0.009687 7 15 0 -0.984729 -1.391777 -0.516167 8 1 0 -1.176131 -1.655712 -1.888490 9 1 0 -0.934598 -2.694299 0.010610 10 6 0 -2.656956 -0.767974 0.047971 11 1 0 -3.478182 -1.213450 -0.522361 12 1 0 -2.771727 -1.083217 1.091989 13 6 0 -2.656774 0.768542 -0.047270 14 1 0 -2.771605 1.083821 -1.091271 15 1 0 -3.477805 1.214226 0.523181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194708 0.000000 3 Cl 2.194737 3.342610 0.000000 4 P 2.127784 2.953984 4.317023 0.000000 5 H 3.041627 3.371888 5.150807 1.410528 0.000000 6 H 3.071391 3.191738 5.167356 1.405905 2.177971 7 P 2.127791 4.317015 2.953798 2.969098 3.886744 8 H 3.041629 5.150786 3.371264 3.887071 5.023291 9 H 3.071360 5.167244 3.191792 4.117717 4.744090 10 C 3.288073 5.197937 4.735748 2.771720 3.384893 11 H 4.229585 6.209276 5.451440 3.753228 4.398667 12 H 3.651371 5.427038 5.068531 3.106786 3.268590 13 C 3.288013 4.735818 5.197771 1.871808 2.594331 14 H 3.651109 5.068302 5.426598 2.423763 3.428880 15 H 4.229598 5.451650 6.209209 2.499818 2.713221 6 7 8 9 10 6 H 0.000000 7 P 4.117970 0.000000 8 H 4.744873 1.410520 0.000000 9 H 5.388952 1.405906 2.177977 0.000000 10 C 3.867956 1.871824 2.594379 2.584306 0.000000 11 H 4.691286 2.499830 2.713180 2.991119 1.094596 12 H 4.343107 2.423786 3.428839 2.672079 1.096597 13 C 2.584333 2.771746 3.385174 3.867881 1.539465 14 H 2.672248 3.106808 3.268966 4.343147 2.177191 15 H 2.990976 3.753255 4.398910 4.691183 2.197438 11 12 13 14 15 11 H 0.000000 12 H 1.766966 0.000000 13 C 2.197433 2.177186 0.000000 14 H 2.469891 3.076147 1.096597 0.000000 15 H 2.643250 2.469886 1.094596 1.766969 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.506810 -0.000035 -0.000031 2 17 0 1.929418 -1.669520 -0.075833 3 17 0 1.929229 1.669642 0.075952 4 15 0 -1.017534 -1.484539 0.009479 5 1 0 -1.208914 -2.216644 -1.180893 6 1 0 -0.967281 -2.516696 0.962735 7 15 0 -1.017516 1.484496 -0.009694 8 1 0 -1.208582 2.217034 1.180453 9 1 0 -0.967419 2.516298 -0.963344 10 6 0 -2.689916 0.701662 -0.316243 11 1 0 -3.510980 1.320265 0.059689 12 1 0 -2.804908 0.627051 -1.404239 13 6 0 -2.689817 -0.701715 0.316595 14 1 0 -2.804427 -0.627111 1.404632 15 1 0 -3.511010 -1.320316 -0.059057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238908 0.8893313 0.5451354 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.86217-101.46936-101.46935 -77.14786 -77.14786 Alpha occ. eigenvalues -- -35.81761 -31.25571 -31.25368 -31.22684 -10.25085 Alpha occ. eigenvalues -- -10.25064 -9.38682 -9.38682 -7.14737 -7.14736 Alpha occ. eigenvalues -- -7.14276 -7.14275 -7.14237 -7.14236 -6.62097 Alpha occ. eigenvalues -- -6.62096 -4.78293 -4.78293 -4.78252 -4.78252 Alpha occ. eigenvalues -- -4.77975 -4.77974 -4.02187 -2.62693 -2.62424 Alpha occ. eigenvalues -- -2.57633 -0.84161 -0.74668 -0.73966 -0.72797 Alpha occ. eigenvalues -- -0.67775 -0.62222 -0.51414 -0.51128 -0.46672 Alpha occ. eigenvalues -- -0.43889 -0.41675 -0.40393 -0.39661 -0.39143 Alpha occ. eigenvalues -- -0.35744 -0.32344 -0.31616 -0.30655 -0.28729 Alpha occ. eigenvalues -- -0.28668 -0.24668 -0.24368 -0.24126 -0.23905 Alpha occ. eigenvalues -- -0.23133 Alpha virt. eigenvalues -- -0.07224 -0.04672 -0.02356 0.03057 0.03074 Alpha virt. eigenvalues -- 0.04237 0.04481 0.05200 0.08028 0.10126 Alpha virt. eigenvalues -- 0.10507 0.11199 0.11407 0.13878 0.14164 Alpha virt. eigenvalues -- 0.18091 0.19247 0.21757 0.24810 0.25497 Alpha virt. eigenvalues -- 0.28670 0.29906 0.32294 0.34144 0.40767 Alpha virt. eigenvalues -- 0.43390 0.44452 0.44857 0.46830 0.50125 Alpha virt. eigenvalues -- 0.52305 0.52714 0.54887 0.55840 0.55877 Alpha virt. eigenvalues -- 0.57082 0.58502 0.60707 0.61495 0.65882 Alpha virt. eigenvalues -- 0.66888 0.67926 0.70886 0.71077 0.72729 Alpha virt. eigenvalues -- 0.73556 0.77852 0.77890 0.81748 0.83519 Alpha virt. eigenvalues -- 0.85834 0.86462 0.86597 0.90290 0.90490 Alpha virt. eigenvalues -- 0.91986 0.94023 0.94355 0.95641 0.96431 Alpha virt. eigenvalues -- 0.97152 0.99148 0.99753 1.00187 1.06498 Alpha virt. eigenvalues -- 1.09143 1.14167 1.14608 1.17786 1.22331 Alpha virt. eigenvalues -- 1.22693 1.32379 1.47964 1.52213 1.55628 Alpha virt. eigenvalues -- 1.85504 1.89697 1.89881 1.90157 1.95403 Alpha virt. eigenvalues -- 1.96921 2.10287 2.15472 2.17562 2.22348 Alpha virt. eigenvalues -- 2.23201 2.28820 2.34305 2.37353 2.37644 Alpha virt. eigenvalues -- 2.39107 2.39267 2.52001 2.55042 2.56515 Alpha virt. eigenvalues -- 3.44364 3.45493 4.11982 4.33029 4.34853 Alpha virt. eigenvalues -- 4.36684 32.59212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.232905 0.189260 0.189226 0.104328 0.000244 -0.003967 2 Cl 0.189260 17.202393 -0.025048 0.010585 -0.004621 -0.007979 3 Cl 0.189226 -0.025048 17.202408 -0.001421 -0.000026 -0.000019 4 P 0.104328 0.010585 -0.001421 14.033791 0.255607 0.271267 5 H 0.000244 -0.004621 -0.000026 0.255607 0.766567 -0.044714 6 H -0.003967 -0.007979 -0.000019 0.271267 -0.044714 0.744456 7 P 0.104343 -0.001421 0.010603 -0.010352 0.001420 0.001017 8 H 0.000234 -0.000026 -0.004630 0.001423 -0.000013 0.000028 9 H -0.003961 -0.000019 -0.007980 0.001015 0.000028 -0.000005 10 C -0.007613 0.000048 0.002009 -0.067805 -0.002393 0.002435 11 H -0.001325 -0.000001 -0.000019 0.006081 -0.000065 -0.000042 12 H 0.003358 -0.000008 -0.000008 -0.003355 0.001362 -0.000099 13 C -0.007608 0.002008 0.000048 0.231266 -0.024956 -0.022744 14 H 0.003357 -0.000008 -0.000008 -0.035450 0.001571 -0.002421 15 H -0.001326 -0.000019 -0.000001 -0.018949 -0.002585 0.000283 7 8 9 10 11 12 1 Ni 0.104343 0.000234 -0.003961 -0.007613 -0.001325 0.003358 2 Cl -0.001421 -0.000026 -0.000019 0.000048 -0.000001 -0.000008 3 Cl 0.010603 -0.004630 -0.007980 0.002009 -0.000019 -0.000008 4 P -0.010352 0.001423 0.001015 -0.067805 0.006081 -0.003355 5 H 0.001420 -0.000013 0.000028 -0.002393 -0.000065 0.001362 6 H 0.001017 0.000028 -0.000005 0.002435 -0.000042 -0.000099 7 P 14.033779 0.255649 0.271236 0.231239 -0.018951 -0.035443 8 H 0.255649 0.766511 -0.044714 -0.024954 -0.002586 0.001571 9 H 0.271236 -0.044714 0.744500 -0.022748 0.000284 -0.002422 10 C 0.231239 -0.024954 -0.022748 5.343196 0.363687 0.371310 11 H -0.018951 -0.002586 0.000284 0.363687 0.514885 -0.025334 12 H -0.035443 0.001571 -0.002422 0.371310 -0.025334 0.520643 13 C -0.067805 -0.002392 0.002436 0.341103 -0.028599 -0.030709 14 H -0.003354 0.001361 -0.000099 -0.030706 -0.005576 0.004187 15 H 0.006083 -0.000065 -0.000042 -0.028600 -0.000935 -0.005576 13 14 15 1 Ni -0.007608 0.003357 -0.001326 2 Cl 0.002008 -0.000008 -0.000019 3 Cl 0.000048 -0.000008 -0.000001 4 P 0.231266 -0.035450 -0.018949 5 H -0.024956 0.001571 -0.002585 6 H -0.022744 -0.002421 0.000283 7 P -0.067805 -0.003354 0.006083 8 H -0.002392 0.001361 -0.000065 9 H 0.002436 -0.000099 -0.000042 10 C 0.341103 -0.030706 -0.028600 11 H -0.028599 -0.005576 -0.000935 12 H -0.030709 0.004187 -0.005576 13 C 5.343159 0.371313 0.363680 14 H 0.371313 0.520632 -0.025335 15 H 0.363680 -0.025335 0.514896 Mulliken charges: 1 1 Ni 0.198545 2 Cl -0.365144 3 Cl -0.365134 4 P 0.221970 5 H 0.052574 6 H 0.062502 7 P 0.221957 8 H 0.052602 9 H 0.062492 10 C -0.470209 11 H 0.198494 12 H 0.200524 13 C -0.470200 14 H 0.200536 15 H 0.198491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.198545 2 Cl -0.365144 3 Cl -0.365134 4 P 0.337046 7 P 0.337051 10 C -0.071191 13 C -0.071173 Electronic spatial extent (au): = 1966.7174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2149 Y= -0.0001 Z= -0.0003 Tot= 11.2149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0913 YY= -80.6461 ZZ= -78.1645 XY= 0.0004 XZ= -0.0005 YZ= -0.8911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4573 YY= -0.0121 ZZ= 2.4695 XY= 0.0004 XZ= -0.0005 YZ= -0.8911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.5193 YYY= -0.0032 ZZZ= -0.0009 XYY= -25.0562 XXY= 0.0012 XXZ= 0.0003 XZZ= -1.2408 YZZ= 0.0003 YYZ= -0.0002 XYZ= -0.5623 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.7193 YYYY= -1003.0514 ZZZZ= -142.3055 XXXY= 0.0045 XXXZ= -0.0036 YYYX= -0.0003 YYYZ= -4.1570 ZZZX= -0.0006 ZZZY= -1.6051 XXYY= -426.7937 XXZZ= -266.4090 YYZZ= -187.5761 XXYZ= 0.0195 YYXZ= -0.0018 ZZXY= -0.0010 N-N= 1.022314385033D+03 E-N=-9.643381273327D+03 KE= 3.184119533476D+03 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RB3LYP|6-31G(d)|C2H8Cl2Ni1P2|MP321 4|13-May-2016|0||# opt b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=(conver=9)||cis sq 321 optom phpe||0,1|Ni,0.5398108954,0.000001254 4,-0.000193465|Cl,1.9626767635,1.534525475,0.6611910356|Cl,1.961972819 8,-1.5348305468,-0.6624749453|P,-0.9843180426,1.3919066341,0.516619662 9|H,-1.1753622174,1.655383679,1.8890885105|H,-0.9340989865,2.694614583 ,-0.0096871622|P,-0.984728732,-1.3917765419,-0.5161670967|H,-1.1761305 33,-1.6557118256,-1.8884901954|H,-0.9345982612,-2.6942989478,0.0106102 651|C,-2.6569560636,-0.7679739959,0.0479706877|H,-3.4781820192,-1.2134 498223,-0.5223613912|H,-2.7717268186,-1.0832174709,1.091989287|C,-2.65 67741409,0.7685417437,-0.0472698727|H,-2.7716054538,1.0838207799,-1.09 12712013|H,-3.4778052099,1.2142260021,0.5231808811||Version=EM64W-G09R evD.01|State=1-A|HF=-3192.3522671|RMSD=9.674e-010|RMSF=2.548e-006|Dipo le=-4.412276,0.0003157,0.0011392|Quadrupole=-1.8269538,0.6606186,1.166 3352,-0.0004836,0.0008587,-1.1072536|PG=C01 [X(C2H8Cl2Ni1P2)]||@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 18 minutes 17.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 15:50:06 2016.