Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3084. 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-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- NPA_PH3BH3_Opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.19406 1.33594 0. H -2.19428 -0.23134 -0.90492 H -2.19434 -0.23138 0.90486 H 0.09681 -0.75367 0.00006 H 0.09633 0.81355 -0.90498 H 0.09635 0.81363 0.90492 P -1.79894 0.29101 0. B -0.29869 0.29101 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.194056 1.335936 0.000000 2 1 0 -2.194278 -0.231337 -0.904922 3 1 0 -2.194337 -0.231382 0.904863 4 1 0 0.096808 -0.753674 0.000060 5 1 0 0.096330 0.813547 -0.904978 6 1 0 0.096348 0.813629 0.904921 7 15 0 -1.798942 0.291005 0.000000 8 5 0 -0.298692 0.291005 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 P 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 P 2.164288 0.000000 8 B 1.117173 1.500250 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -0.856696 0.077254 1.042063 2 1 0 -0.856953 0.863821 -0.587826 3 1 0 -0.857010 -0.941013 -0.454063 4 1 0 1.434123 -0.077304 -1.041873 5 1 0 1.433678 0.941131 0.454144 6 1 0 1.433698 -0.863808 0.588042 7 15 0 -0.461605 -0.000004 -0.000016 8 5 0 1.038645 -0.000004 -0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 16.7415343 16.7413208 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 73.0728719754 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 2.48D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.501087223 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.9962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.04172 -6.61203 -6.56182 -4.72042 -4.72042 Alpha occ. eigenvalues -- -4.71686 -0.78197 -0.52299 -0.50358 -0.50358 Alpha occ. eigenvalues -- -0.31814 -0.29879 -0.29878 Alpha virt. eigenvalues -- 0.06337 0.08288 0.08293 0.16315 0.16315 Alpha virt. eigenvalues -- 0.16357 0.25942 0.26843 0.26844 0.31981 Alpha virt. eigenvalues -- 0.42322 0.44855 0.44855 0.54571 0.63572 Alpha virt. eigenvalues -- 0.63577 0.66147 0.66149 0.90271 0.97838 Alpha virt. eigenvalues -- 0.97844 1.07192 1.14209 1.35947 1.35956 Alpha virt. eigenvalues -- 1.50353 1.57836 1.57838 1.84472 1.92670 Alpha virt. eigenvalues -- 1.92683 2.09302 2.11236 2.11245 2.15497 Alpha virt. eigenvalues -- 2.34674 2.34687 2.35516 2.61265 2.63471 Alpha virt. eigenvalues -- 2.63479 2.85780 2.85794 2.89299 3.17798 Alpha virt. eigenvalues -- 3.17799 3.26443 3.50858 3.50881 3.53021 Alpha virt. eigenvalues -- 3.69299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.750071 -0.047562 -0.047563 0.007573 -0.011088 -0.011089 2 H -0.047562 0.750141 -0.047576 -0.011067 -0.011085 0.007580 3 H -0.047563 -0.047576 0.750153 -0.011069 0.007580 -0.011081 4 H 0.007573 -0.011067 -0.011069 0.690177 -0.002150 -0.002148 5 H -0.011088 -0.011085 0.007580 -0.002150 0.690310 -0.002156 6 H -0.011089 0.007580 -0.011081 -0.002148 -0.002156 0.690302 7 P 0.394455 0.394379 0.394361 -0.009140 -0.009102 -0.009102 8 B -0.046770 -0.046751 -0.046742 0.381927 0.381841 0.381843 7 8 1 H 0.394455 -0.046770 2 H 0.394379 -0.046751 3 H 0.394361 -0.046742 4 H -0.009140 0.381927 5 H -0.009102 0.381841 6 H -0.009102 0.381843 7 P 12.986706 0.520017 8 B 0.520017 3.715509 Mulliken charges: 1 1 H 0.011973 2 H 0.011940 3 H 0.011937 4 H -0.044103 5 H -0.044150 6 H -0.044148 7 P 0.337425 8 B -0.240874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 P 0.373275 8 B -0.373275 Electronic spatial extent (au): = 133.8675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8184 Y= 0.0000 Z= -0.0001 Tot= 3.8184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6988 YY= -21.2143 ZZ= -21.2142 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3230 YY= 1.1615 ZZ= 1.1615 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.9536 YYY= -0.0338 ZZZ= 0.1484 XYY= -4.7955 XXY= -0.0001 XXZ= -0.0005 XZZ= -4.7957 YZZ= 0.0336 YYZ= -0.1494 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.8990 YYYY= -40.1457 ZZZZ= -40.1425 XXXY= 0.0001 XXXZ= -0.0008 YYYX= -0.0220 YYYZ= 0.0000 ZZZX= 0.0970 ZZZY= 0.0002 XXYY= -28.5168 XXZZ= -28.5164 YYZZ= -13.3815 XXYZ= 0.0001 YYXZ= -0.0977 ZZXY= 0.0220 N-N= 7.307287197542D+01 E-N=-1.023540749131D+03 KE= 3.709013748825D+02 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 1 -0.114761568 0.247479434 -0.000015739 2 1 -0.114794466 -0.123711326 -0.214305820 3 1 -0.114838164 -0.123716267 0.214306334 4 1 0.015541486 -0.045217845 0.000014070 5 1 0.015514203 0.022580011 -0.039094756 6 1 0.015496843 0.022583874 0.039094835 7 15 0.010176340 -0.000050983 0.000003361 8 5 0.287665328 0.000053102 -0.000002285 ------------------------------------------------------------------- Cartesian Forces: Max 0.287665328 RMS 0.114190063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.334217859 RMS 0.110700636 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05659 0.09103 0.09103 0.09104 0.09105 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31866 0.56749 Eigenvalues --- 0.56750 0.56751 0.76594 RFO step: Lambda=-3.55308020D-01 EMin= 5.65867066D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.07315817 RMS(Int)= 0.00052187 Iteration 2 RMS(Cart)= 0.00066416 RMS(Int)= 0.00007945 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00007945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.27207 0.00000 0.14459 0.14459 2.25568 R2 2.11110 0.27206 0.00000 0.14459 0.14459 2.25569 R3 2.11109 0.27208 0.00000 0.14460 0.14460 2.25569 R4 2.11090 0.04779 0.00000 0.03478 0.03478 2.14567 R5 2.11115 0.04772 0.00000 0.03473 0.03473 2.14588 R6 2.11115 0.04771 0.00000 0.03472 0.03472 2.14587 R7 2.83506 0.33422 0.00000 0.14619 0.14619 2.98125 A1 1.88829 -0.02089 0.00000 -0.01988 -0.02004 1.86825 A2 1.88831 -0.02089 0.00000 -0.01989 -0.02005 1.86826 A3 1.93230 0.02000 0.00000 0.01903 0.01886 1.95116 A4 1.88832 -0.02089 0.00000 -0.01989 -0.02005 1.86827 A5 1.93251 0.01998 0.00000 0.01901 0.01883 1.95135 A6 1.93257 0.02000 0.00000 0.01903 0.01885 1.95142 A7 1.88840 0.00155 0.00000 0.00147 0.00147 1.88987 A8 1.88837 0.00155 0.00000 0.00148 0.00147 1.88985 A9 1.93271 -0.00149 0.00000 -0.00142 -0.00142 1.93128 A10 1.88842 0.00154 0.00000 0.00146 0.00146 1.88989 A11 1.93220 -0.00147 0.00000 -0.00140 -0.00140 1.93081 A12 1.93222 -0.00148 0.00000 -0.00141 -0.00141 1.93081 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04715 0.00000 0.00000 0.00001 0.00001 -1.04715 D3 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D4 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.334218 0.000450 NO RMS Force 0.110701 0.000300 NO Maximum Displacement 0.133397 0.001800 NO RMS Displacement 0.073366 0.001200 NO Predicted change in Energy=-1.475135D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.264642 1.399345 0.000001 2 1 0 -2.264849 -0.263040 -0.959833 3 1 0 -2.264928 -0.263086 0.959777 4 1 0 0.156635 -0.771448 0.000059 5 1 0 0.156156 0.822433 -0.920353 6 1 0 0.156169 0.822513 0.920291 7 15 0 -1.821484 0.291004 0.000003 8 5 0 -0.243875 0.291011 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.919585 0.000000 3 H 1.919596 1.919610 0.000000 4 H 3.251911 2.653950 2.653951 0.000000 5 H 2.653327 2.653503 3.251906 1.840548 0.000000 6 H 2.653299 3.251864 2.653638 1.840527 1.840644 7 P 1.193653 1.193660 1.193660 2.245386 2.245113 8 B 2.304757 2.304904 2.304963 1.135441 1.135553 6 7 8 6 H 0.000000 7 P 2.245115 0.000000 8 B 1.135548 1.577609 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -0.923574 0.117845 1.102051 2 1 0 -0.923816 0.895485 -0.652966 3 1 0 -0.923901 -1.013249 -0.448908 4 1 0 1.497653 -0.113036 -1.056484 5 1 0 1.497214 0.971628 0.430499 6 1 0 1.497220 -0.858574 0.626285 7 15 0 -0.480442 -0.000004 -0.000017 8 5 0 1.097167 -0.000008 -0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 70.9014806 15.1759748 15.1758281 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 69.5214196830 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 3.15D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.016261 0.000000 0.000002 Ang= 1.86 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.640894251 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.9989 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 1 -0.074946169 0.146447182 -0.000013829 2 1 -0.074966423 -0.073225404 -0.126847617 3 1 -0.074971884 -0.073203256 0.126821959 4 1 0.010286522 -0.035998517 0.000012401 5 1 0.010282188 0.017980021 -0.031125882 6 1 0.010279533 0.017978637 0.031133370 7 15 0.006061442 -0.000019356 0.000029604 8 5 0.187974791 0.000040694 -0.000010005 ------------------------------------------------------------------- Cartesian Forces: Max 0.187974791 RMS 0.070936662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.218823035 RMS 0.069242552 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-01 DEPred=-1.48D-01 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.48D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10649182 RMS(Int)= 0.03376221 Iteration 2 RMS(Cart)= 0.04227017 RMS(Int)= 0.00043292 Iteration 3 RMS(Cart)= 0.00005660 RMS(Int)= 0.00043102 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25568 0.16380 0.28919 0.00000 0.28919 2.54487 R2 2.25569 0.16383 0.28918 0.00000 0.28918 2.54487 R3 2.25569 0.16381 0.28920 0.00000 0.28920 2.54489 R4 2.14567 0.03731 0.06955 0.00000 0.06955 2.21523 R5 2.14588 0.03727 0.06946 0.00000 0.06946 2.21535 R6 2.14587 0.03727 0.06945 0.00000 0.06945 2.21532 R7 2.98125 0.21882 0.29237 0.00000 0.29237 3.27362 A1 1.86825 -0.01710 -0.04009 0.00000 -0.04095 1.82729 A2 1.86826 -0.01710 -0.04010 0.00000 -0.04097 1.82729 A3 1.95116 0.01583 0.03771 0.00000 0.03672 1.98788 A4 1.86827 -0.01709 -0.04010 0.00000 -0.04097 1.82731 A5 1.95135 0.01579 0.03767 0.00000 0.03668 1.98802 A6 1.95142 0.01579 0.03771 0.00000 0.03671 1.98814 A7 1.88987 0.00328 0.00295 0.00000 0.00294 1.89281 A8 1.88985 0.00328 0.00295 0.00000 0.00294 1.89279 A9 1.93128 -0.00317 -0.00284 0.00000 -0.00285 1.92843 A10 1.88989 0.00326 0.00292 0.00000 0.00292 1.89280 A11 1.93081 -0.00312 -0.00279 0.00000 -0.00280 1.92801 A12 1.93081 -0.00312 -0.00281 0.00000 -0.00282 1.92800 D1 3.14154 0.00000 0.00001 0.00000 0.00001 3.14154 D2 -1.04715 0.00000 0.00001 0.00000 0.00001 -1.04714 D3 1.04706 0.00001 0.00001 0.00000 0.00001 1.04707 D4 -1.04735 0.00000 0.00000 0.00000 0.00000 -1.04735 D5 1.04715 0.00000 0.00001 0.00000 0.00001 1.04716 D6 3.14136 0.00001 0.00001 0.00000 0.00001 3.14137 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04716 D8 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D9 -1.04731 0.00001 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.218823 0.000450 NO RMS Force 0.069243 0.000300 NO Maximum Displacement 0.274127 0.001800 NO RMS Displacement 0.147758 0.001200 NO Predicted change in Energy=-8.703259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.409696 1.522238 0.000004 2 1 0 -2.409867 -0.324488 -1.066257 3 1 0 -2.409990 -0.324533 1.066207 4 1 0 0.278551 -0.807048 0.000055 5 1 0 0.278076 0.840231 -0.951147 6 1 0 0.278078 0.840305 0.951075 7 15 0 -1.864148 0.291003 0.000011 8 5 0 -0.131821 0.291022 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.132442 0.000000 3 H 2.132452 2.132464 0.000000 4 H 3.556999 2.932145 2.932192 0.000000 5 H 2.931542 2.931699 3.556977 1.902186 0.000000 6 H 2.931500 3.556883 2.931861 1.902160 1.902222 7 P 1.346685 1.346687 1.346700 2.407670 2.407380 8 B 2.589325 2.589447 2.589550 1.172247 1.172312 6 7 8 6 H 0.000000 7 P 2.407361 0.000000 8 B 1.172298 1.732327 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -1.062890 0.277024 1.199661 2 1 0 -1.063092 0.900456 -0.839614 3 1 0 -1.063241 -1.177345 -0.359879 4 1 0 1.625301 -0.247134 -1.069949 5 1 0 1.624877 1.050299 0.321087 6 1 0 1.624855 -0.803136 0.749137 7 15 0 -0.517372 -0.000006 -0.000017 8 5 0 1.214955 -0.000015 -0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 61.4101019 12.6222754 12.6222152 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.4290766701 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 5.09D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998188 0.060166 0.000001 0.000003 Ang= 6.90 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.768926590 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -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 1 -0.020848215 0.025902429 -0.000017006 2 1 -0.020869442 -0.012940821 -0.022423960 3 1 -0.020856944 -0.012944203 0.022422771 4 1 0.000512174 -0.018832555 -0.000003968 5 1 0.000504774 0.009397877 -0.016285841 6 1 0.000504668 0.009408685 0.016288742 7 15 -0.013542889 -0.000023933 0.000011870 8 5 0.074595874 0.000032522 0.000007392 ------------------------------------------------------------------- Cartesian Forces: Max 0.074595874 RMS 0.020542182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076117490 RMS 0.019568164 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05659 0.08722 0.08723 0.09133 0.09135 Eigenvalues --- 0.15902 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16093 0.31824 0.31852 0.31862 0.46560 Eigenvalues --- 0.56749 0.56750 0.70547 RFO step: Lambda=-1.15684351D-02 EMin= 5.65867067D-02 Quartic linear search produced a step of 0.68127. Iteration 1 RMS(Cart)= 0.11255724 RMS(Int)= 0.00746639 Iteration 2 RMS(Cart)= 0.00890979 RMS(Int)= 0.00163358 Iteration 3 RMS(Cart)= 0.00001710 RMS(Int)= 0.00163352 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00163352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54487 0.03213 0.19702 -0.02231 0.17471 2.71957 R2 2.54487 0.03213 0.19701 -0.02235 0.17466 2.71953 R3 2.54489 0.03212 0.19703 -0.02232 0.17470 2.71960 R4 2.21523 0.01782 0.04738 0.04579 0.09317 2.30840 R5 2.21535 0.01779 0.04732 0.04573 0.09305 2.30840 R6 2.21532 0.01780 0.04731 0.04575 0.09307 2.30839 R7 3.27362 0.07612 0.19919 0.03158 0.23077 3.50439 A1 1.82729 -0.01082 -0.02790 -0.07271 -0.10328 1.72401 A2 1.82729 -0.01079 -0.02791 -0.07247 -0.10305 1.72424 A3 1.98788 0.00939 0.02502 0.06299 0.08459 2.07247 A4 1.82731 -0.01081 -0.02791 -0.07269 -0.10329 1.72402 A5 1.98802 0.00943 0.02499 0.06342 0.08497 2.07300 A6 1.98814 0.00940 0.02501 0.06322 0.08480 2.07294 A7 1.89281 0.00676 0.00200 0.05576 0.05595 1.94876 A8 1.89279 0.00676 0.00200 0.05589 0.05608 1.94887 A9 1.92843 -0.00653 -0.00194 -0.05384 -0.05743 1.87100 A10 1.89280 0.00675 0.00199 0.05582 0.05600 1.94880 A11 1.92801 -0.00652 -0.00191 -0.05387 -0.05743 1.87058 A12 1.92800 -0.00652 -0.00192 -0.05388 -0.05745 1.87054 D1 3.14154 0.00001 0.00000 0.00013 0.00014 -3.14151 D2 -1.04714 0.00000 0.00001 0.00005 0.00006 -1.04708 D3 1.04707 0.00001 0.00001 0.00006 0.00007 1.04714 D4 -1.04735 0.00000 0.00000 -0.00001 -0.00001 -1.04736 D5 1.04716 -0.00001 0.00001 -0.00009 -0.00009 1.04707 D6 3.14137 0.00000 0.00000 -0.00008 -0.00008 3.14129 D7 1.04716 0.00000 0.00000 0.00008 0.00008 1.04724 D8 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D9 -1.04731 0.00000 0.00000 0.00001 0.00002 -1.04729 Item Value Threshold Converged? Maximum Force 0.076117 0.000450 NO RMS Force 0.019568 0.000300 NO Maximum Displacement 0.254243 0.001800 NO RMS Displacement 0.119115 0.001200 NO Predicted change in Energy=-4.583851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.543876 1.552683 -0.000103 2 1 0 -2.544401 -0.339660 -1.092517 3 1 0 -2.544353 -0.339820 1.092521 4 1 0 0.364029 -0.875844 0.000023 5 1 0 0.363423 0.874644 -1.010674 6 1 0 0.363367 0.874756 1.010663 7 15 0 -1.851725 0.290923 0.000010 8 5 0 0.002718 0.291050 0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.185024 0.000000 3 H 2.185267 2.185038 0.000000 4 H 3.788622 3.152793 3.152707 0.000000 5 H 3.151726 3.152248 3.788602 2.021316 0.000000 6 H 3.151713 3.788573 3.152258 2.021384 2.021337 7 P 1.439136 1.439114 1.439149 2.504179 2.503815 8 B 2.841982 2.842402 2.842380 1.221552 1.221553 6 7 8 6 H 0.000000 7 P 2.503780 0.000000 8 B 1.221547 1.854443 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -1.224399 1.132017 0.557328 2 1 0 -1.225067 -0.083059 -1.258690 3 1 0 -1.225000 -1.048490 0.701498 4 1 0 1.683335 -1.046911 -0.515527 5 1 0 1.682843 0.969997 -0.648936 6 1 0 1.682806 0.077130 1.164511 7 15 0 -0.532337 -0.000034 -0.000007 8 5 0 1.322106 -0.000035 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 56.5941817 11.0878843 11.0877441 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 59.6876666544 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 7.36D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.903407 0.428784 -0.000013 0.000000 Ang= 50.78 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.789968099 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0044 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 1 0.005998457 -0.009333999 0.000012673 2 1 0.006019154 0.004656907 0.008063666 3 1 0.006015504 0.004674396 -0.008084254 4 1 -0.005061881 0.004168428 0.000004347 5 1 -0.005044535 -0.002077433 0.003609352 6 1 -0.005043728 -0.002087013 -0.003602060 7 15 -0.038924757 0.000007509 0.000005114 8 5 0.036041784 -0.000008796 -0.000008837 ------------------------------------------------------------------- Cartesian Forces: Max 0.038924757 RMS 0.011747592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020891640 RMS 0.006011414 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.10D-02 DEPred=-4.58D-03 R= 4.59D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 8.4853D-01 1.4808D+00 Trust test= 4.59D+00 RLast= 4.94D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05659 0.08174 0.08176 0.09532 0.09534 Eigenvalues --- 0.13936 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16297 0.28220 0.31852 0.31861 0.34326 Eigenvalues --- 0.56749 0.56750 0.69510 RFO step: Lambda=-2.02217061D-03 EMin= 5.65867067D-02 Quartic linear search produced a step of -0.04037. Iteration 1 RMS(Cart)= 0.01472830 RMS(Int)= 0.00033264 Iteration 2 RMS(Cart)= 0.00027723 RMS(Int)= 0.00017515 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71957 -0.01107 -0.00705 -0.01097 -0.01802 2.70155 R2 2.71953 -0.01106 -0.00705 -0.01096 -0.01801 2.70152 R3 2.71960 -0.01108 -0.00705 -0.01099 -0.01804 2.70155 R4 2.30840 -0.00548 -0.00376 -0.01211 -0.01587 2.29253 R5 2.30840 -0.00547 -0.00376 -0.01209 -0.01584 2.29256 R6 2.30839 -0.00547 -0.00376 -0.01209 -0.01584 2.29255 R7 3.50439 0.02089 -0.00932 0.03585 0.02653 3.53092 A1 1.72401 0.00103 0.00417 0.00184 0.00609 1.73010 A2 1.72424 0.00101 0.00416 0.00169 0.00593 1.73017 A3 2.07247 -0.00078 -0.00341 -0.00126 -0.00458 2.06788 A4 1.72402 0.00104 0.00417 0.00187 0.00612 1.73013 A5 2.07300 -0.00083 -0.00343 -0.00153 -0.00486 2.06814 A6 2.07294 -0.00081 -0.00342 -0.00143 -0.00476 2.06818 A7 1.94876 0.00414 -0.00226 0.02622 0.02356 1.97232 A8 1.94887 0.00413 -0.00226 0.02616 0.02350 1.97237 A9 1.87100 -0.00455 0.00232 -0.02883 -0.02685 1.84415 A10 1.94880 0.00412 -0.00226 0.02615 0.02349 1.97229 A11 1.87058 -0.00453 0.00232 -0.02868 -0.02670 1.84388 A12 1.87054 -0.00452 0.00232 -0.02867 -0.02669 1.84385 D1 -3.14151 -0.00001 -0.00001 -0.00006 -0.00007 -3.14157 D2 -1.04708 0.00000 0.00000 -0.00005 -0.00005 -1.04713 D3 1.04714 0.00000 0.00000 -0.00001 -0.00002 1.04713 D4 -1.04736 0.00000 0.00000 0.00002 0.00002 -1.04734 D5 1.04707 0.00000 0.00000 0.00003 0.00003 1.04710 D6 3.14129 0.00001 0.00000 0.00007 0.00007 3.14136 D7 1.04724 0.00000 0.00000 -0.00002 -0.00002 1.04723 D8 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14152 D9 -1.04729 0.00000 0.00000 0.00003 0.00003 -1.04726 Item Value Threshold Converged? Maximum Force 0.020892 0.000450 NO RMS Force 0.006011 0.000300 NO Maximum Displacement 0.034145 0.001800 NO RMS Displacement 0.014893 0.001200 NO Predicted change in Energy=-1.053677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.531883 1.547519 -0.000039 2 1 0 -2.532104 -0.337131 -1.088134 3 1 0 -2.532160 -0.337198 1.088103 4 1 0 0.345961 -0.877023 0.000032 5 1 0 0.345548 0.875218 -1.011683 6 1 0 0.345523 0.875306 1.011647 7 15 0 -1.850092 0.290972 0.000011 8 5 0 0.018391 0.291068 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.176202 0.000000 3 H 2.176284 2.176237 0.000000 4 H 3.763029 3.123915 3.123922 0.000000 5 H 3.123303 3.123542 3.763011 2.023343 0.000000 6 H 3.123275 3.762954 3.123630 2.023369 2.023330 7 P 1.429597 1.429585 1.429601 2.487340 2.487107 8 B 2.842986 2.843186 2.843234 1.213152 1.213169 6 7 8 6 H 0.000000 7 P 2.487082 0.000000 8 B 1.213164 1.868483 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -1.215722 1.091071 0.623298 2 1 0 -1.216036 -0.005570 -1.256392 3 1 0 -1.216096 -1.085191 0.633165 4 1 0 1.661999 -1.014284 -0.579446 5 1 0 1.661677 1.009038 -0.588670 6 1 0 1.661648 0.005404 1.168198 7 15 0 -0.533994 -0.000023 -0.000008 8 5 0 1.334488 -0.000023 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 56.7901881 11.0581239 11.0580830 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 59.7596386708 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 7.30D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 -0.030742 0.000006 -0.000003 Ang= -3.52 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.791662807 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0042 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 1 0.003729299 -0.006409634 0.000004677 2 1 0.003739661 0.003196890 0.005543380 3 1 0.003733921 0.003204279 -0.005547626 4 1 -0.001982306 0.001637805 0.000007036 5 1 -0.001978583 -0.000815279 0.001423596 6 1 -0.001967856 -0.000818304 -0.001413161 7 15 -0.029974788 0.000008697 -0.000002707 8 5 0.024700651 -0.000004454 -0.000015195 ------------------------------------------------------------------- Cartesian Forces: Max 0.029974788 RMS 0.008399600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018771906 RMS 0.004434174 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.69D-03 DEPred=-1.05D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 1.4270D+00 2.4027D-01 Trust test= 1.61D+00 RLast= 8.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05659 0.08204 0.08205 0.09714 0.09716 Eigenvalues --- 0.10501 0.15282 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25038 0.31852 0.31861 0.33200 Eigenvalues --- 0.43093 0.56749 0.56750 RFO step: Lambda=-7.52954826D-04 EMin= 5.65867067D-02 Quartic linear search produced a step of 1.43400. Iteration 1 RMS(Cart)= 0.01605702 RMS(Int)= 0.00092756 Iteration 2 RMS(Cart)= 0.00054822 RMS(Int)= 0.00075236 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00075236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70155 -0.00741 -0.02585 -0.00238 -0.02823 2.67332 R2 2.70152 -0.00741 -0.02582 -0.00239 -0.02821 2.67332 R3 2.70155 -0.00741 -0.02587 -0.00236 -0.02823 2.67332 R4 2.29253 -0.00211 -0.02276 0.00572 -0.01704 2.27549 R5 2.29256 -0.00211 -0.02272 0.00567 -0.01705 2.27551 R6 2.29255 -0.00210 -0.02272 0.00574 -0.01697 2.27557 R7 3.53092 0.01877 0.03805 0.04144 0.07949 3.61041 A1 1.73010 0.00030 0.00873 -0.00560 0.00312 1.73322 A2 1.73017 0.00029 0.00850 -0.00560 0.00289 1.73307 A3 2.06788 -0.00022 -0.00657 0.00442 -0.00216 2.06572 A4 1.73013 0.00030 0.00877 -0.00566 0.00310 1.73323 A5 2.06814 -0.00025 -0.00697 0.00437 -0.00262 2.06552 A6 2.06818 -0.00023 -0.00682 0.00445 -0.00239 2.06579 A7 1.97232 0.00166 0.03378 -0.00209 0.02985 2.00217 A8 1.97237 0.00165 0.03369 -0.00223 0.02962 2.00199 A9 1.84415 -0.00196 -0.03850 0.00253 -0.03735 1.80681 A10 1.97229 0.00165 0.03368 -0.00221 0.02964 2.00193 A11 1.84388 -0.00195 -0.03829 0.00249 -0.03718 1.80669 A12 1.84385 -0.00194 -0.03827 0.00270 -0.03695 1.80690 D1 -3.14157 0.00000 -0.00010 0.00001 -0.00009 3.14152 D2 -1.04713 0.00000 -0.00007 0.00004 -0.00003 -1.04716 D3 1.04713 0.00000 -0.00002 0.00003 0.00000 1.04713 D4 -1.04734 0.00000 0.00003 0.00001 0.00003 -1.04731 D5 1.04710 0.00000 0.00005 0.00004 0.00009 1.04720 D6 3.14136 0.00000 0.00010 0.00002 0.00012 3.14148 D7 1.04723 0.00000 -0.00003 -0.00006 -0.00009 1.04714 D8 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D9 -1.04726 0.00000 0.00005 -0.00005 0.00000 -1.04726 Item Value Threshold Converged? Maximum Force 0.018772 0.000450 NO RMS Force 0.004434 0.000300 NO Maximum Displacement 0.064997 0.001800 NO RMS Displacement 0.016223 0.001200 NO Predicted change in Energy=-1.381401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.529702 1.535946 0.000027 2 1 0 -2.529427 -0.331438 -1.078230 3 1 0 -2.529736 -0.331379 1.078116 4 1 0 0.334368 -0.879653 0.000075 5 1 0 0.334186 0.876542 -1.013927 6 1 0 0.334468 0.876564 1.013868 7 15 0 -1.857760 0.291054 0.000020 8 5 0 0.052786 0.291096 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.156331 0.000000 3 H 2.156195 2.156346 0.000000 4 H 3.746734 3.108794 3.108998 0.000000 5 H 3.108821 3.108637 3.746700 2.027911 0.000000 6 H 3.109040 3.746737 3.109167 2.027825 2.027795 7 P 1.414659 1.414658 1.414661 2.485152 2.485057 8 B 2.866861 2.866695 2.866921 1.204136 1.204147 6 7 8 6 H 0.000000 7 P 2.485271 0.000000 8 B 1.204182 1.910546 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -1.214732 0.738847 -1.001948 2 1 0 -1.214503 -1.237250 -0.138928 3 1 0 -1.214824 0.498307 1.140788 4 1 0 1.649270 -0.694777 0.942332 5 1 0 1.649142 -0.468611 -1.072927 6 1 0 1.649415 1.163459 0.130525 7 15 0 -0.542825 0.000006 0.000008 8 5 0 1.367721 -0.000013 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2323810 10.7946399 10.7946067 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 59.5131308881 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 7.46D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.747013 0.664809 -0.000002 -0.000004 Ang= 83.34 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.793256916 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0041 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 1 0.000582742 -0.001153209 -0.000007310 2 1 0.000571636 0.000573208 0.001007653 3 1 0.000586693 0.000576317 -0.001011781 4 1 0.001336622 -0.001232098 -0.000009499 5 1 0.001339866 0.000610138 -0.001069234 6 1 0.001337253 0.000607272 0.001052492 7 15 -0.012326255 0.000004690 0.000012498 8 5 0.006571443 0.000013682 0.000025181 ------------------------------------------------------------------- Cartesian Forces: Max 0.012326255 RMS 0.002958335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010585185 RMS 0.002188502 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.59D-03 DEPred=-1.38D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.4270D+00 3.8432D-01 Trust test= 1.15D+00 RLast= 1.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05659 0.08219 0.08220 0.09959 0.09959 Eigenvalues --- 0.10381 0.15511 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25234 0.31759 0.31852 0.31861 Eigenvalues --- 0.38638 0.56749 0.56750 RFO step: Lambda=-3.43608263D-04 EMin= 5.65866950D-02 Quartic linear search produced a step of 0.31885. Iteration 1 RMS(Cart)= 0.01148713 RMS(Int)= 0.00016480 Iteration 2 RMS(Cart)= 0.00001866 RMS(Int)= 0.00016396 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67332 -0.00129 -0.00900 0.00281 -0.00619 2.66713 R2 2.67332 -0.00129 -0.00899 0.00282 -0.00618 2.66714 R3 2.67332 -0.00130 -0.00900 0.00278 -0.00622 2.66710 R4 2.27549 0.00151 -0.00543 0.00614 0.00071 2.27619 R5 2.27551 0.00151 -0.00544 0.00615 0.00071 2.27622 R6 2.27557 0.00150 -0.00541 0.00608 0.00067 2.27624 R7 3.61041 0.01059 0.02534 0.02682 0.05216 3.66257 A1 1.73322 -0.00005 0.00099 -0.00188 -0.00089 1.73233 A2 1.73307 -0.00004 0.00092 -0.00177 -0.00085 1.73222 A3 2.06572 0.00004 -0.00069 0.00146 0.00077 2.06649 A4 1.73323 -0.00006 0.00099 -0.00194 -0.00096 1.73228 A5 2.06552 0.00005 -0.00083 0.00152 0.00069 2.06621 A6 2.06579 0.00004 -0.00076 0.00143 0.00066 2.06646 A7 2.00217 -0.00111 0.00952 -0.00458 0.00453 2.00670 A8 2.00199 -0.00110 0.00945 -0.00447 0.00457 2.00656 A9 1.80681 0.00147 -0.01191 0.00596 -0.00624 1.80056 A10 2.00193 -0.00111 0.00945 -0.00449 0.00456 2.00649 A11 1.80669 0.00148 -0.01186 0.00604 -0.00611 1.80058 A12 1.80690 0.00148 -0.01178 0.00603 -0.00604 1.80086 D1 3.14152 0.00001 -0.00003 0.00009 0.00007 3.14159 D2 -1.04716 0.00000 -0.00001 0.00001 0.00001 -1.04715 D3 1.04713 0.00000 0.00000 0.00006 0.00005 1.04718 D4 -1.04731 0.00001 0.00001 0.00011 0.00012 -1.04718 D5 1.04720 0.00000 0.00003 0.00003 0.00006 1.04726 D6 3.14148 0.00000 0.00004 0.00008 0.00011 -3.14159 D7 1.04714 0.00000 -0.00003 0.00001 -0.00002 1.04712 D8 -3.14154 -0.00001 -0.00001 -0.00007 -0.00008 3.14156 D9 -1.04726 0.00000 0.00000 -0.00003 -0.00003 -1.04729 Item Value Threshold Converged? Maximum Force 0.010585 0.000450 NO RMS Force 0.002189 0.000300 NO Maximum Displacement 0.030632 0.001800 NO RMS Displacement 0.011476 0.001200 NO Predicted change in Energy=-2.646747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.540489 1.532596 -0.000007 2 1 0 -2.540114 -0.329813 -1.075292 3 1 0 -2.540406 -0.329727 1.075181 4 1 0 0.343343 -0.881719 0.000054 5 1 0 0.343335 0.877588 -1.015700 6 1 0 0.343671 0.877578 1.015665 7 15 0 -1.869154 0.291097 0.000023 8 5 0 0.068996 0.291131 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.150535 0.000000 3 H 2.150413 2.150472 0.000000 4 H 3.761038 3.126547 3.126756 0.000000 5 H 3.126836 3.126603 3.761030 2.031481 0.000000 6 H 3.127142 3.761132 3.127144 2.031402 2.031365 7 P 1.411386 1.411389 1.411370 2.504125 2.504150 8 B 2.889748 2.889518 2.889708 1.204510 1.204524 6 7 8 6 H 0.000000 7 P 2.504413 0.000000 8 B 1.204535 1.938149 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -1.221875 1.201765 -0.311710 2 1 0 -1.221563 -0.870954 -0.884981 3 1 0 -1.221841 -0.330976 1.196594 4 1 0 1.661884 -1.135298 0.294488 5 1 0 1.661922 0.312648 -1.130422 6 1 0 1.662272 0.822631 0.835884 7 15 0 -0.550577 0.000016 0.000010 8 5 0 1.387572 -0.000012 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 57.3013739 10.5602769 10.5602225 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 59.1526529422 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 7.67D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942481 -0.334259 -0.000001 0.000005 Ang= -39.05 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.793630923 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0041 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 1 0.000022032 0.000098725 -0.000008994 2 1 0.000021785 -0.000041200 -0.000075484 3 1 0.000020085 -0.000057419 0.000087967 4 1 0.001198213 -0.000931495 -0.000000945 5 1 0.001194423 0.000459289 -0.000804228 6 1 0.001192314 0.000459222 0.000801141 7 15 -0.004982006 -0.000001809 -0.000005654 8 5 0.001333154 0.000014686 0.000006197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004982006 RMS 0.001181272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004918104 RMS 0.001157889 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -3.74D-04 DEPred=-2.65D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 1.4270D+00 1.6477D-01 Trust test= 1.41D+00 RLast= 5.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05659 0.08214 0.08215 0.09506 0.09998 Eigenvalues --- 0.09998 0.15397 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20924 0.28990 0.31852 0.31861 Eigenvalues --- 0.35851 0.56749 0.56750 RFO step: Lambda=-5.82322221D-05 EMin= 5.65867097D-02 Quartic linear search produced a step of 0.75764. Iteration 1 RMS(Cart)= 0.01176745 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66713 0.00008 -0.00469 0.00339 -0.00130 2.66584 R2 2.66714 0.00007 -0.00468 0.00336 -0.00132 2.66582 R3 2.66710 0.00008 -0.00471 0.00342 -0.00129 2.66581 R4 2.27619 0.00118 0.00054 0.00278 0.00332 2.27951 R5 2.27622 0.00117 0.00054 0.00275 0.00329 2.27951 R6 2.27624 0.00117 0.00051 0.00276 0.00327 2.27951 R7 3.66257 0.00492 0.03952 0.00166 0.04118 3.70375 A1 1.73233 0.00008 -0.00067 0.00065 -0.00002 1.73231 A2 1.73222 0.00009 -0.00065 0.00078 0.00013 1.73235 A3 2.06649 -0.00007 0.00058 -0.00059 0.00000 2.06649 A4 1.73228 0.00008 -0.00072 0.00074 0.00001 1.73229 A5 2.06621 -0.00006 0.00052 -0.00053 -0.00001 2.06620 A6 2.06646 -0.00007 0.00050 -0.00058 -0.00008 2.06638 A7 2.00670 -0.00104 0.00343 -0.00459 -0.00118 2.00552 A8 2.00656 -0.00103 0.00346 -0.00461 -0.00117 2.00539 A9 1.80056 0.00141 -0.00473 0.00628 0.00153 1.80209 A10 2.00649 -0.00103 0.00345 -0.00454 -0.00111 2.00538 A11 1.80058 0.00141 -0.00463 0.00623 0.00158 1.80216 A12 1.80086 0.00141 -0.00458 0.00620 0.00160 1.80246 D1 3.14159 0.00000 0.00005 0.00002 0.00007 -3.14152 D2 -1.04715 0.00000 0.00000 0.00003 0.00003 -1.04712 D3 1.04718 0.00000 0.00004 0.00005 0.00009 1.04727 D4 -1.04718 0.00000 0.00009 -0.00007 0.00003 -1.04715 D5 1.04726 0.00000 0.00005 -0.00006 -0.00001 1.04725 D6 -3.14159 0.00000 0.00009 -0.00004 0.00005 -3.14154 D7 1.04712 0.00000 -0.00001 -0.00003 -0.00004 1.04708 D8 3.14156 0.00000 -0.00006 -0.00002 -0.00008 3.14148 D9 -1.04729 0.00000 -0.00002 0.00000 -0.00002 -1.04731 Item Value Threshold Converged? Maximum Force 0.004918 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.023025 0.001800 NO RMS Displacement 0.011768 0.001200 NO Predicted change in Energy=-1.030734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.552031 1.532019 -0.000079 2 1 0 -2.551638 -0.329498 -1.074752 3 1 0 -2.551859 -0.329488 1.074676 4 1 0 0.355460 -0.882981 0.000052 5 1 0 0.355506 0.878214 -1.016793 6 1 0 0.355856 0.878189 1.016778 7 15 0 -1.881026 0.291121 0.000029 8 5 0 0.078914 0.291155 0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.149458 0.000000 3 H 2.149490 2.149428 0.000000 4 H 3.779647 3.148455 3.148599 0.000000 5 H 3.148799 3.148558 3.779624 2.033662 0.000000 6 H 3.149174 3.779752 3.149070 2.033581 2.033570 7 P 1.410700 1.410689 1.410688 2.525943 2.526000 8 B 2.908885 2.908639 2.908784 1.206264 1.206265 6 7 8 6 H 0.000000 7 P 2.526275 0.000000 8 B 1.206265 1.959940 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -1.228552 1.146536 0.474740 2 1 0 -1.228229 -0.162132 -1.230416 3 1 0 -1.228416 -0.984545 0.755453 4 1 0 1.678870 -1.084801 -0.449250 5 1 0 1.678949 0.931444 -0.714841 6 1 0 1.679332 0.153328 1.163973 7 15 0 -0.557583 0.000011 0.000025 8 5 0 1.402358 0.000001 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2717136 10.3616165 10.3615343 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.8137890623 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 7.86D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.948223 -0.317607 -0.000004 0.000000 Ang= -37.04 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -369.793753163 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0042 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 1 -0.000060181 0.000315258 0.000001077 2 1 -0.000071473 -0.000159170 -0.000290191 3 1 -0.000066857 -0.000161121 0.000285697 4 1 0.000398990 -0.000214484 -0.000004030 5 1 0.000395824 0.000098862 -0.000187755 6 1 0.000389353 0.000105776 0.000181590 7 15 -0.000312466 0.000004481 0.000011399 8 5 -0.000673191 0.000010398 0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673191 RMS 0.000248619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510975 RMS 0.000269866 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.22D-04 DEPred=-1.03D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 1.4270D+00 1.2531D-01 Trust test= 1.19D+00 RLast= 4.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05659 0.08214 0.08216 0.08698 0.09987 Eigenvalues --- 0.09988 0.15299 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17373 0.25548 0.31852 0.31861 Eigenvalues --- 0.35943 0.56750 0.56751 RFO step: Lambda=-7.01646743D-06 EMin= 5.65867885D-02 Quartic linear search produced a step of 0.14835. Iteration 1 RMS(Cart)= 0.00244936 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66584 0.00031 -0.00019 0.00137 0.00118 2.66701 R2 2.66582 0.00033 -0.00020 0.00141 0.00121 2.66703 R3 2.66581 0.00032 -0.00019 0.00140 0.00120 2.66702 R4 2.27951 0.00030 0.00049 0.00078 0.00127 2.28078 R5 2.27951 0.00030 0.00049 0.00077 0.00126 2.28077 R6 2.27951 0.00029 0.00048 0.00076 0.00125 2.28076 R7 3.70375 0.00051 0.00611 -0.00277 0.00334 3.70709 A1 1.73231 0.00012 0.00000 0.00066 0.00066 1.73296 A2 1.73235 0.00012 0.00002 0.00067 0.00069 1.73303 A3 2.06649 -0.00010 0.00000 -0.00057 -0.00057 2.06591 A4 1.73229 0.00013 0.00000 0.00072 0.00072 1.73301 A5 2.06620 -0.00010 0.00000 -0.00052 -0.00053 2.06568 A6 2.06638 -0.00010 -0.00001 -0.00051 -0.00052 2.06585 A7 2.00552 -0.00037 -0.00018 -0.00203 -0.00222 2.00330 A8 2.00539 -0.00036 -0.00017 -0.00197 -0.00215 2.00325 A9 1.80209 0.00050 0.00023 0.00274 0.00296 1.80505 A10 2.00538 -0.00036 -0.00016 -0.00195 -0.00213 2.00325 A11 1.80216 0.00050 0.00023 0.00271 0.00294 1.80510 A12 1.80246 0.00048 0.00024 0.00261 0.00284 1.80530 D1 -3.14152 0.00000 0.00001 -0.00001 0.00000 -3.14152 D2 -1.04712 0.00000 0.00000 -0.00003 -0.00003 -1.04715 D3 1.04727 0.00000 0.00001 -0.00002 0.00000 1.04727 D4 -1.04715 0.00000 0.00000 -0.00006 -0.00006 -1.04721 D5 1.04725 -0.00001 0.00000 -0.00009 -0.00009 1.04716 D6 -3.14154 0.00000 0.00001 -0.00007 -0.00007 3.14158 D7 1.04708 0.00000 -0.00001 0.00003 0.00002 1.04710 D8 3.14148 0.00000 -0.00001 0.00000 -0.00001 3.14147 D9 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04730 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.005749 0.001800 NO RMS Displacement 0.002450 0.001200 NO Predicted change in Energy=-5.399688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.553987 1.532927 -0.000067 2 1 0 -2.553656 -0.329918 -1.075566 3 1 0 -2.553858 -0.329945 1.075498 4 1 0 0.358503 -0.882811 0.000044 5 1 0 0.358502 0.878099 -1.016670 6 1 0 0.358750 0.878123 1.016637 7 15 0 -1.883388 0.291102 0.000041 8 5 0 0.078318 0.291154 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.151020 0.000000 3 H 2.151077 2.151063 0.000000 4 H 3.783964 3.153300 3.153428 0.000000 5 H 3.153549 3.153322 3.783963 2.033349 0.000000 6 H 3.153806 3.784017 3.153756 2.033309 2.033306 7 P 1.411323 1.411331 1.411325 2.530641 2.530679 8 B 2.910504 2.910313 2.910455 1.206936 1.206930 6 7 8 6 H 0.000000 7 P 2.530858 0.000000 8 B 1.206926 1.961706 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -1.229143 0.915660 0.838914 2 1 0 -1.228872 0.268804 -1.212541 3 1 0 -1.229067 -1.184439 0.373385 4 1 0 1.683274 -0.865558 -0.793102 5 1 0 1.683323 1.119607 -0.353067 6 1 0 1.683577 -0.254042 1.146072 7 15 0 -0.558581 -0.000003 0.000022 8 5 0 1.403125 0.000004 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2343994 10.3383559 10.3383057 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.7630291141 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 7.89D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984803 -0.173675 0.000004 0.000001 Ang= -20.00 deg. Keep R1 ints in memory in canonical form, NReq=3081597. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -369.793759895 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0042 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 1 0.000039662 0.000032366 0.000005581 2 1 0.000036182 -0.000016351 -0.000031787 3 1 0.000037386 -0.000014140 0.000031333 4 1 0.000042442 0.000000894 -0.000001524 5 1 0.000034272 -0.000005077 -0.000000826 6 1 0.000032594 -0.000004842 0.000003761 7 15 -0.000054848 0.000003304 -0.000004762 8 5 -0.000167689 0.000003845 -0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167689 RMS 0.000042379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065341 RMS 0.000036360 Search for a local minimum. Step number 9 out of a maximum of 38 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 4 5 6 7 8 9 DE= -6.73D-06 DEPred=-5.40D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-03 DXNew= 1.4270D+00 2.3625D-02 Trust test= 1.25D+00 RLast= 7.87D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.05659 0.08194 0.08217 0.08219 0.09969 Eigenvalues --- 0.09970 0.13818 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.17608 0.25179 0.31852 0.31861 Eigenvalues --- 0.35929 0.56749 0.56750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.07377199D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07802 -0.07802 Iteration 1 RMS(Cart)= 0.00033009 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66701 0.00001 0.00009 -0.00003 0.00006 2.66707 R2 2.66703 0.00001 0.00009 -0.00003 0.00007 2.66710 R3 2.66702 0.00001 0.00009 -0.00003 0.00006 2.66708 R4 2.28078 0.00001 0.00010 -0.00005 0.00005 2.28083 R5 2.28077 0.00001 0.00010 -0.00005 0.00005 2.28081 R6 2.28076 0.00001 0.00010 -0.00004 0.00005 2.28081 R7 3.70709 -0.00006 0.00026 -0.00112 -0.00086 3.70623 A1 1.73296 0.00007 0.00005 0.00040 0.00045 1.73342 A2 1.73303 0.00006 0.00005 0.00035 0.00041 1.73344 A3 2.06591 -0.00005 -0.00004 -0.00031 -0.00036 2.06555 A4 1.73301 0.00007 0.00006 0.00040 0.00045 1.73346 A5 2.06568 -0.00005 -0.00004 -0.00028 -0.00032 2.06535 A6 2.06585 -0.00005 -0.00004 -0.00031 -0.00035 2.06550 A7 2.00330 -0.00004 -0.00017 -0.00024 -0.00041 2.00289 A8 2.00325 -0.00004 -0.00017 -0.00023 -0.00040 2.00284 A9 1.80505 0.00006 0.00023 0.00036 0.00060 1.80565 A10 2.00325 -0.00003 -0.00017 -0.00017 -0.00034 2.00291 A11 1.80510 0.00005 0.00023 0.00026 0.00049 1.80559 A12 1.80530 0.00004 0.00022 0.00023 0.00045 1.80575 D1 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D2 -1.04715 0.00000 0.00000 -0.00004 -0.00004 -1.04719 D3 1.04727 0.00000 0.00000 -0.00002 -0.00002 1.04725 D4 -1.04721 0.00000 0.00000 0.00000 -0.00001 -1.04722 D5 1.04716 0.00000 -0.00001 -0.00001 -0.00001 1.04715 D6 3.14158 0.00000 -0.00001 0.00001 0.00001 3.14158 D7 1.04710 0.00000 0.00000 0.00003 0.00003 1.04713 D8 3.14147 0.00000 0.00000 0.00002 0.00002 3.14150 D9 -1.04730 0.00000 0.00000 0.00004 0.00004 -1.04725 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-1.587882D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.4113 -DE/DX = 0.0 ! ! R2 R(2,7) 1.4113 -DE/DX = 0.0 ! ! R3 R(3,7) 1.4113 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2069 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2069 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2069 -DE/DX = 0.0 ! ! R7 R(7,8) 1.9617 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 99.2916 -DE/DX = 0.0001 ! ! A2 A(1,7,3) 99.2954 -DE/DX = 0.0001 ! ! A3 A(1,7,8) 118.368 -DE/DX = -0.0001 ! ! A4 A(2,7,3) 99.2942 -DE/DX = 0.0001 ! ! A5 A(2,7,8) 118.3545 -DE/DX = 0.0 ! ! A6 A(3,7,8) 118.3646 -DE/DX = -0.0001 ! ! A7 A(4,8,5) 114.7808 -DE/DX = 0.0 ! ! A8 A(4,8,6) 114.7776 -DE/DX = 0.0 ! ! A9 A(4,8,7) 103.4219 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 114.7778 -DE/DX = 0.0 ! ! A11 A(5,8,7) 103.4245 -DE/DX = 0.0 ! ! A12 A(6,8,7) 103.436 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9957 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.997 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0043 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9978 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9944 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9932 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.553987 1.532927 -0.000067 2 1 0 -2.553656 -0.329918 -1.075566 3 1 0 -2.553858 -0.329945 1.075498 4 1 0 0.358503 -0.882811 0.000044 5 1 0 0.358502 0.878099 -1.016670 6 1 0 0.358750 0.878123 1.016637 7 15 0 -1.883388 0.291102 0.000041 8 5 0 0.078318 0.291154 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.151020 0.000000 3 H 2.151077 2.151063 0.000000 4 H 3.783964 3.153300 3.153428 0.000000 5 H 3.153549 3.153322 3.783963 2.033349 0.000000 6 H 3.153806 3.784017 3.153756 2.033309 2.033306 7 P 1.411323 1.411331 1.411325 2.530641 2.530679 8 B 2.910504 2.910313 2.910455 1.206936 1.206930 6 7 8 6 H 0.000000 7 P 2.530858 0.000000 8 B 1.206926 1.961706 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 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 1 0 -1.229143 0.915660 0.838914 2 1 0 -1.228872 0.268804 -1.212541 3 1 0 -1.229067 -1.184439 0.373385 4 1 0 1.683274 -0.865558 -0.793102 5 1 0 1.683323 1.119607 -0.353067 6 1 0 1.683577 -0.254042 1.146072 7 15 0 -0.558581 -0.000003 0.000022 8 5 0 1.403125 0.000004 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2343994 10.3383559 10.3383057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.13837 -6.68880 -6.61157 -4.77353 -4.77353 Alpha occ. eigenvalues -- -4.76983 -0.70348 -0.49827 -0.43942 -0.43941 Alpha occ. eigenvalues -- -0.31649 -0.29960 -0.29960 Alpha virt. eigenvalues -- 0.02230 0.02232 0.05749 0.07249 0.17873 Alpha virt. eigenvalues -- 0.17873 0.18949 0.26025 0.26025 0.28988 Alpha virt. eigenvalues -- 0.40972 0.44685 0.44686 0.46748 0.62482 Alpha virt. eigenvalues -- 0.62484 0.65222 0.65222 0.77720 0.90094 Alpha virt. eigenvalues -- 0.91667 0.91667 0.94773 1.05491 1.10642 Alpha virt. eigenvalues -- 1.10643 1.31601 1.31604 1.73623 1.73625 Alpha virt. eigenvalues -- 1.79704 1.91604 1.99764 1.99765 2.05753 Alpha virt. eigenvalues -- 2.15675 2.15676 2.23360 2.34560 2.34561 Alpha virt. eigenvalues -- 2.40176 2.55632 2.63868 2.63870 2.77884 Alpha virt. eigenvalues -- 2.77887 3.02627 3.23359 3.23361 3.52949 Alpha virt. eigenvalues -- 3.65424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.714540 -0.025756 -0.025754 0.001619 -0.001637 -0.001636 2 H -0.025756 0.714510 -0.025753 -0.001638 -0.001638 0.001618 3 H -0.025754 -0.025753 0.714532 -0.001638 0.001619 -0.001636 4 H 0.001619 -0.001638 -0.001638 0.725938 -0.014525 -0.014526 5 H -0.001637 -0.001638 0.001619 -0.014525 0.725939 -0.014527 6 H -0.001636 0.001618 -0.001636 -0.014526 -0.014527 0.725905 7 P 0.335190 0.335215 0.335196 -0.032644 -0.032652 -0.032650 8 B -0.011847 -0.011854 -0.011849 0.405535 0.405542 0.405561 7 8 1 H 0.335190 -0.011847 2 H 0.335215 -0.011854 3 H 0.335196 -0.011849 4 H -0.032644 0.405535 5 H -0.032652 0.405542 6 H -0.032650 0.405561 7 P 13.564145 0.272696 8 B 0.272696 3.643229 Mulliken charges: 1 1 H 0.015282 2 H 0.015296 3 H 0.015283 4 H -0.068122 5 H -0.068121 6 H -0.068110 7 P 0.255504 8 B -0.097013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 P 0.301366 8 B -0.301366 Electronic spatial extent (au): = 183.7755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0701 Y= 0.0000 Z= 0.0000 Tot= 4.0701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7103 YY= -23.0147 ZZ= -23.0148 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4637 YY= 1.2319 ZZ= 1.2318 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.5190 YYY= -0.2893 ZZZ= -0.3767 XYY= -6.3256 XXY= 0.0000 XXZ= 0.0002 XZZ= -6.3256 YZZ= 0.2892 YYZ= 0.3770 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.4867 YYYY= -52.1330 ZZZZ= -52.1317 XXXY= -0.0002 XXXZ= -0.0009 YYYX= 0.2822 YYYZ= 0.0000 ZZZX= 0.3681 ZZZY= -0.0003 XXYY= -43.0549 XXZZ= -43.0551 YYZZ= -17.3777 XXYZ= 0.0001 YYXZ= -0.3679 ZZXY= -0.2824 N-N= 5.876302911406D+01 E-N=-9.928520657356D+02 KE= 3.682434545381D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP45|FOpt|RB3LYP|6-31G(d,p)|B1H6P1|NPA11|1 3-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NPA_PH3BH3_Opt ||0,1|H,-2.5539872783,1.5329269251,-0.000066553|H,-2.5536564619,-0.329 9175489,-1.0755658693|H,-2.5538580458,-0.3299454959,1.0754975489|H,0.3 585027449,-0.8828105662,0.0000439747|H,0.3585018338,0.8780993067,-1.01 66696511|H,0.3587497614,0.8781229307,1.0166365556|P,-1.8833878806,0.29 11021357,0.000040689|B,0.0783180064,0.2911536328,0.0000273052||Version =EM64W-G09RevD.01|State=1-A|HF=-369.7937599|RMSD=3.289e-009|RMSF=4.238 e-005|Dipole=-1.6013043,-0.0000453,0.0000169|Quadrupole=-1.8316694,0.9 158024,0.915867,-0.0001601,-0.0000288,-0.0000462|PG=C01 [X(B1H6P1)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 7 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 10:27:08 2013.