Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402247/Gau-15220.inp" -scrdir="/scratch/webmo-13362/402247/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15221. 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: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=1,11=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=1,11=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; ----------------- PCl5 (trig bipyr) ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.05 B2 2.05 B3 2.05 B4 2.05 B5 2.05 A1 90. A2 90. A3 120. A4 120. D1 180. D2 -90. D3 90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.05 estimate D2E/DX2 ! ! R2 R(1,3) 2.05 estimate D2E/DX2 ! ! R3 R(1,4) 2.05 estimate D2E/DX2 ! ! R4 R(1,5) 2.05 estimate D2E/DX2 ! ! R5 R(1,6) 2.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.050000 3 17 0 2.050000 0.000000 0.000000 4 17 0 -2.050000 0.000000 0.000000 5 17 0 0.000000 1.775352 -1.025000 6 17 0 0.000000 -1.775352 -1.025000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.050000 0.000000 3 Cl 2.050000 2.899138 0.000000 4 Cl 2.050000 2.899138 4.100000 0.000000 5 Cl 2.050000 3.550704 2.899138 2.899138 0.000000 6 Cl 2.050000 3.550704 2.899138 2.899138 3.550704 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.050000 0.000000 3 17 0 0.000000 0.000000 2.050000 4 17 0 0.000000 0.000000 -2.050000 5 17 0 1.775352 -1.025000 0.000000 6 17 0 -1.775352 -1.025000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1463225 0.9825622 0.9825622 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.1413861251 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 114 RedAO= T EigKep= 8.22D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E") (E") (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1") (A1') (E') (E') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=27062958. 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) = -2642.34750216 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.58772-101.58772-101.58772-101.55771-101.55771 Alpha occ. eigenvalues -- -77.32529 -9.50804 -9.50804 -9.50803 -9.47947 Alpha occ. eigenvalues -- -9.47944 -7.27151 -7.27151 -7.27148 -7.26275 Alpha occ. eigenvalues -- -7.26273 -7.26273 -7.26078 -7.26078 -7.26077 Alpha occ. eigenvalues -- -7.24261 -7.24259 -7.23318 -7.23318 -7.23318 Alpha occ. eigenvalues -- -7.23318 -6.77445 -4.93786 -4.93786 -4.93600 Alpha occ. eigenvalues -- -0.97531 -0.88076 -0.88076 -0.86883 -0.82713 Alpha occ. eigenvalues -- -0.64882 -0.51274 -0.51274 -0.50643 -0.41575 Alpha occ. eigenvalues -- -0.41575 -0.39079 -0.39079 -0.37548 -0.36022 Alpha occ. eigenvalues -- -0.34835 -0.33711 -0.33711 -0.31181 -0.31181 Alpha virt. eigenvalues -- -0.13633 -0.05590 -0.05590 0.02251 0.22747 Alpha virt. eigenvalues -- 0.22747 0.24416 0.28690 0.33101 0.33252 Alpha virt. eigenvalues -- 0.33252 0.37346 0.37346 0.39353 0.40189 Alpha virt. eigenvalues -- 0.42024 0.42024 0.45642 0.46371 0.46371 Alpha virt. eigenvalues -- 0.46987 0.48122 0.48122 0.49435 0.49715 Alpha virt. eigenvalues -- 0.49715 0.53356 0.53546 0.53546 0.65276 Alpha virt. eigenvalues -- 0.65276 0.74184 0.79630 0.79804 0.81807 Alpha virt. eigenvalues -- 0.81807 0.82142 0.83136 0.83136 0.83924 Alpha virt. eigenvalues -- 0.83924 0.84705 0.84705 0.91246 0.91257 Alpha virt. eigenvalues -- 0.91257 0.93801 0.93801 0.96577 0.96577 Alpha virt. eigenvalues -- 1.02806 1.03120 1.03120 1.15459 1.16051 Alpha virt. eigenvalues -- 1.22574 1.22574 1.34340 3.23152 4.19159 Alpha virt. eigenvalues -- 4.20799 4.20799 4.28844 4.29024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.660098 0.212477 0.164112 0.164112 0.212477 0.212477 2 Cl 0.212477 17.094835 -0.106433 -0.106433 -0.033851 -0.033851 3 Cl 0.164112 -0.106433 17.294148 0.008046 -0.106433 -0.106433 4 Cl 0.164112 -0.106433 0.008046 17.294148 -0.106433 -0.106433 5 Cl 0.212477 -0.033851 -0.106433 -0.106433 17.094835 -0.033851 6 Cl 0.212477 -0.033851 -0.106433 -0.106433 -0.033851 17.094835 Mulliken charges: 1 1 P 0.374248 2 Cl -0.026744 3 Cl -0.147008 4 Cl -0.147008 5 Cl -0.026744 6 Cl -0.026744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.374248 2 Cl -0.026744 3 Cl -0.147008 4 Cl -0.147008 5 Cl -0.026744 6 Cl -0.026744 Electronic spatial extent (au): = 1445.2263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2683 YY= -74.2683 ZZ= -79.5775 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7697 YY= 1.7697 ZZ= -3.5395 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.8239 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.8239 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.2148 YYYY= -524.2148 ZZZZ= -699.2120 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -174.7383 XXZZ= -216.8738 YYZZ= -216.8738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.121413861251D+02 E-N=-7.902294467775D+03 KE= 2.634922927067D+03 Symmetry A1 KE= 1.471702638929D+03 Symmetry A2 KE= 9.167237430412D+01 Symmetry B1 KE= 5.356941649242D+02 Symmetry B2 KE= 5.358537489090D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.014827595 3 17 0.039071379 0.000000000 0.000000000 4 17 -0.039071379 0.000000000 0.000000000 5 17 0.000000000 0.012841074 -0.007413797 6 17 0.000000000 -0.012841074 -0.007413797 ------------------------------------------------------------------- Cartesian Forces: Max 0.039071379 RMS 0.014361828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039071379 RMS 0.012705216 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04700 0.06965 0.09561 0.10499 0.18763 Eigenvalues --- 0.25000 0.25000 0.29440 0.29440 0.29440 Eigenvalues --- 0.29440 0.29440 RFO step: Lambda=-1.21127080D-02 EMin= 4.70000107D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04145065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.05D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87394 0.01483 0.00000 0.04837 0.04837 3.92231 R2 3.87394 0.03907 0.00000 0.12747 0.12747 4.00141 R3 3.87394 0.03907 0.00000 0.12747 0.12747 4.00141 R4 3.87394 0.01483 0.00000 0.04837 0.04837 3.92231 R5 3.87394 0.01483 0.00000 0.04837 0.04837 3.92231 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.039071 0.000450 NO RMS Force 0.012705 0.000300 NO Maximum Displacement 0.127470 0.001800 NO RMS Displacement 0.041451 0.001200 NO Predicted change in Energy=-6.295686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.075599 3 17 0 2.117454 0.000000 0.000000 4 17 0 -2.117454 0.000000 0.000000 5 17 0 0.000000 1.797521 -1.037799 6 17 0 0.000000 -1.797521 -1.037799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.075599 0.000000 3 Cl 2.117454 2.965084 0.000000 4 Cl 2.117454 2.965084 4.234908 0.000000 5 Cl 2.075599 3.595043 2.965084 2.965084 0.000000 6 Cl 2.075599 3.595043 2.965084 2.965084 3.595043 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.075599 0.000000 3 17 0 0.000000 0.000000 2.117454 4 17 0 0.000000 0.000000 -2.117454 5 17 0 1.797521 -1.037799 0.000000 6 17 0 -1.797521 -1.037799 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1182211 0.9366709 0.9366709 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 795.6908033159 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 114 RedAO= T EigKep= 9.30D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/402247/Gau-15221.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27062958. 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) = -2642.35532806 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0030 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.001842425 3 17 0.014261644 0.000000000 0.000000000 4 17 -0.014261644 0.000000000 0.000000000 5 17 0.000000000 0.001595587 -0.000921213 6 17 0.000000000 -0.001595587 -0.000921213 ------------------------------------------------------------------- Cartesian Forces: Max 0.014261644 RMS 0.004813018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014261644 RMS 0.004257845 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.83D-03 DEPred=-6.30D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9637D-01 Trust test= 1.24D+00 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04700 0.06965 0.09561 0.10499 0.18763 Eigenvalues --- 0.19967 0.25000 0.25000 0.29440 0.29440 Eigenvalues --- 0.29440 0.30630 RFO step: Lambda=-2.71711420D-04 EMin= 4.70000107D-02 Quartic linear search produced a step of 0.59583. Iteration 1 RMS(Cart)= 0.02632887 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.40D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92231 0.00184 0.02882 -0.01490 0.01393 3.93624 R2 4.00141 0.01426 0.07595 0.01169 0.08764 4.08905 R3 4.00141 0.01426 0.07595 0.01169 0.08764 4.08905 R4 3.92231 0.00184 0.02882 -0.01490 0.01393 3.93624 R5 3.92231 0.00184 0.02882 -0.01490 0.01393 3.93624 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.014262 0.000450 NO RMS Force 0.004258 0.000300 NO Maximum Displacement 0.087641 0.001800 NO RMS Displacement 0.026329 0.001200 NO Predicted change in Energy=-9.839481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.082969 3 17 0 2.163832 0.000000 0.000000 4 17 0 -2.163832 0.000000 0.000000 5 17 0 0.000000 1.803904 -1.041484 6 17 0 0.000000 -1.803904 -1.041484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.082969 0.000000 3 Cl 2.163832 3.003486 0.000000 4 Cl 2.163832 3.003486 4.327664 0.000000 5 Cl 2.082969 3.607808 3.003486 3.003486 0.000000 6 Cl 2.082969 3.607808 3.003486 3.003486 3.607808 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.082969 0.000000 3 17 0 0.000000 0.000000 2.163832 4 17 0 0.000000 0.000000 -2.163832 5 17 0 1.803904 -1.041484 0.000000 6 17 0 -1.803904 -1.041484 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1103222 0.9105235 0.9105235 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.0866595418 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 114 RedAO= T EigKep= 9.78D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/402247/Gau-15221.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27062958. 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) = -2642.35667734 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0030 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.003031363 3 17 0.001854412 0.000000000 0.000000000 4 17 -0.001854412 0.000000000 0.000000000 5 17 0.000000000 -0.002625238 0.001515682 6 17 0.000000000 0.002625238 0.001515682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031363 RMS 0.001383337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003031363 RMS 0.001223771 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.35D-03 DEPred=-9.84D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7881D-01 Trust test= 1.37D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04700 0.06965 0.09561 0.10499 0.14085 Eigenvalues --- 0.18763 0.25000 0.25000 0.29440 0.29440 Eigenvalues --- 0.29440 0.33266 RFO step: Lambda=-1.18956709D-04 EMin= 4.70000107D-02 Quartic linear search produced a step of 0.09305. Iteration 1 RMS(Cart)= 0.00536588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93624 -0.00303 0.00130 -0.01046 -0.00917 3.92707 R2 4.08905 0.00185 0.00816 0.00616 0.01432 4.10337 R3 4.08905 0.00185 0.00816 0.00616 0.01432 4.10337 R4 3.93624 -0.00303 0.00130 -0.01046 -0.00917 3.92707 R5 3.93624 -0.00303 0.00130 -0.01046 -0.00917 3.92707 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.014318 0.001800 NO RMS Displacement 0.005366 0.001200 NO Predicted change in Energy=-6.674137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.078117 3 17 0 2.171409 0.000000 0.000000 4 17 0 -2.171409 0.000000 0.000000 5 17 0 0.000000 1.799702 -1.039058 6 17 0 0.000000 -1.799702 -1.039058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.078117 0.000000 3 Cl 2.171409 3.005592 0.000000 4 Cl 2.171409 3.005592 4.342818 0.000000 5 Cl 2.078117 3.599404 3.005592 3.005592 0.000000 6 Cl 2.078117 3.599404 3.005592 3.005592 3.599404 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.078117 0.000000 3 17 0 0.000000 0.000000 2.171409 4 17 0 0.000000 0.000000 -2.171409 5 17 0 1.799702 -1.039058 0.000000 6 17 0 -1.799702 -1.039058 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1155129 0.9084966 0.9084966 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.0646679826 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 114 RedAO= T EigKep= 9.69D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/402247/Gau-15221.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=27062958. 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) = -2642.35678177 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0030 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.002057879 3 17 0.000553916 0.000000000 0.000000000 4 17 -0.000553916 0.000000000 0.000000000 5 17 0.000000000 -0.001782175 0.001028939 6 17 0.000000000 0.001782175 0.001028939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057879 RMS 0.000860176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057879 RMS 0.000760956 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-04 DEPred=-6.67D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.7202D-02 Trust test= 1.56D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04700 0.06965 0.09561 0.09628 0.10499 Eigenvalues --- 0.18763 0.23960 0.25000 0.25000 0.29440 Eigenvalues --- 0.29440 0.29440 RFO step: Lambda=-1.85140881D-05 EMin= 4.70000107D-02 Quartic linear search produced a step of 1.14367. Iteration 1 RMS(Cart)= 0.00627023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.50D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92707 -0.00206 -0.01049 -0.00376 -0.01425 3.91283 R2 4.10337 0.00055 0.01638 -0.00422 0.01215 4.11552 R3 4.10337 0.00055 0.01638 -0.00422 0.01215 4.11552 R4 3.92707 -0.00206 -0.01049 -0.00376 -0.01425 3.91283 R5 3.92707 -0.00206 -0.01049 -0.00376 -0.01425 3.91283 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.014245 0.001800 NO RMS Displacement 0.006270 0.001200 NO Predicted change in Energy=-5.028735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.070579 3 17 0 2.177841 0.000000 0.000000 4 17 0 -2.177841 0.000000 0.000000 5 17 0 0.000000 1.793174 -1.035289 6 17 0 0.000000 -1.793174 -1.035289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070579 0.000000 3 Cl 2.177841 3.005043 0.000000 4 Cl 2.177841 3.005043 4.355682 0.000000 5 Cl 2.070579 3.586347 3.005043 3.005043 0.000000 6 Cl 2.070579 3.586347 3.005043 3.005043 3.586347 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.070579 0.000000 3 17 0 0.000000 0.000000 2.177841 4 17 0 0.000000 0.000000 -2.177841 5 17 0 1.793174 -1.035289 0.000000 6 17 0 -1.793174 -1.035289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1236502 0.9079808 0.9079808 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.8226578740 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 114 RedAO= T EigKep= 9.51D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/402247/Gau-15221.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=27062958. 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) = -2642.35683398 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0030 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000191341 3 17 -0.000228216 0.000000000 0.000000000 4 17 0.000228216 0.000000000 0.000000000 5 17 0.000000000 -0.000165706 0.000095670 6 17 0.000000000 0.000165706 0.000095670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228216 RMS 0.000109036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228216 RMS 0.000096459 Search for a local minimum. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.22D-05 DEPred=-5.03D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 8.4853D-01 9.0213D-02 Trust test= 1.04D+00 RLast= 3.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.04700 0.06965 0.09561 0.09698 0.10499 Eigenvalues --- 0.18763 0.18903 0.25000 0.25000 0.29440 Eigenvalues --- 0.29440 0.29440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.98690351D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02662 -0.02662 Iteration 1 RMS(Cart)= 0.00053351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.71D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.00019 -0.00038 -0.00050 -0.00088 3.91195 R2 4.11552 -0.00023 0.00032 -0.00178 -0.00146 4.11407 R3 4.11552 -0.00023 0.00032 -0.00178 -0.00146 4.11407 R4 3.91283 -0.00019 -0.00038 -0.00050 -0.00088 3.91195 R5 3.91283 -0.00019 -0.00038 -0.00050 -0.00088 3.91195 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.001456 0.001800 YES RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-5.839136D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0706 -DE/DX = -0.0002 ! ! R2 R(1,3) 2.1778 -DE/DX = -0.0002 ! ! R3 R(1,4) 2.1778 -DE/DX = -0.0002 ! ! R4 R(1,5) 2.0706 -DE/DX = -0.0002 ! ! R5 R(1,6) 2.0706 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.070579 3 17 0 2.177841 0.000000 0.000000 4 17 0 -2.177841 0.000000 0.000000 5 17 0 0.000000 1.793174 -1.035289 6 17 0 0.000000 -1.793174 -1.035289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070579 0.000000 3 Cl 2.177841 3.005043 0.000000 4 Cl 2.177841 3.005043 4.355682 0.000000 5 Cl 2.070579 3.586347 3.005043 3.005043 0.000000 6 Cl 2.070579 3.586347 3.005043 3.005043 3.586347 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.070579 0.000000 3 17 0 0.000000 0.000000 2.177841 4 17 0 0.000000 0.000000 -2.177841 5 17 0 1.793174 -1.035289 0.000000 6 17 0 -1.793174 -1.035289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1236502 0.9079808 0.9079808 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.59800-101.59800-101.59800-101.55568-101.55568 Alpha occ. eigenvalues -- -77.33332 -9.51716 -9.51716 -9.51715 -9.47471 Alpha occ. eigenvalues -- -9.47468 -7.28105 -7.28105 -7.28102 -7.27173 Alpha occ. eigenvalues -- -7.27171 -7.27171 -7.26989 -7.26989 -7.26989 Alpha occ. eigenvalues -- -7.23820 -7.23818 -7.22861 -7.22861 -7.22861 Alpha occ. eigenvalues -- -7.22861 -6.78097 -4.94438 -4.94438 -4.94256 Alpha occ. eigenvalues -- -0.95785 -0.88327 -0.88327 -0.84496 -0.82160 Alpha occ. eigenvalues -- -0.65580 -0.51043 -0.51043 -0.49477 -0.40633 Alpha occ. eigenvalues -- -0.40633 -0.39392 -0.39392 -0.36949 -0.36588 Alpha occ. eigenvalues -- -0.34897 -0.33334 -0.33334 -0.31434 -0.31434 Alpha virt. eigenvalues -- -0.16317 -0.06614 -0.06614 -0.02886 0.22351 Alpha virt. eigenvalues -- 0.22351 0.24846 0.29976 0.33038 0.33038 Alpha virt. eigenvalues -- 0.33567 0.36265 0.36265 0.40062 0.41736 Alpha virt. eigenvalues -- 0.41736 0.42105 0.44638 0.45993 0.45993 Alpha virt. eigenvalues -- 0.47938 0.48949 0.49154 0.49154 0.51854 Alpha virt. eigenvalues -- 0.52613 0.52613 0.54991 0.54991 0.63574 Alpha virt. eigenvalues -- 0.63574 0.70822 0.75198 0.79161 0.81538 Alpha virt. eigenvalues -- 0.81538 0.81597 0.82855 0.82855 0.84349 Alpha virt. eigenvalues -- 0.84349 0.85155 0.85155 0.87997 0.90047 Alpha virt. eigenvalues -- 0.90047 0.91838 0.91838 0.92515 0.92515 Alpha virt. eigenvalues -- 1.00357 1.01938 1.01938 1.13178 1.14228 Alpha virt. eigenvalues -- 1.20583 1.20583 1.27630 3.22497 4.17007 Alpha virt. eigenvalues -- 4.19737 4.19737 4.27980 4.28812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.697917 0.181666 0.187104 0.187104 0.181666 0.181666 2 Cl 0.181666 17.060764 -0.089459 -0.089459 -0.028086 -0.028086 3 Cl 0.187104 -0.089459 17.256450 0.005256 -0.089459 -0.089459 4 Cl 0.187104 -0.089459 0.005256 17.256450 -0.089459 -0.089459 5 Cl 0.181666 -0.028086 -0.089459 -0.089459 17.060764 -0.028086 6 Cl 0.181666 -0.028086 -0.089459 -0.089459 -0.028086 17.060764 Mulliken charges: 1 1 P 0.382878 2 Cl -0.007338 3 Cl -0.180432 4 Cl -0.180432 5 Cl -0.007338 6 Cl -0.007338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.382878 2 Cl -0.007338 3 Cl -0.180432 4 Cl -0.180432 5 Cl -0.007338 6 Cl -0.007338 Electronic spatial extent (au): = 1527.3351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7836 YY= -73.7836 ZZ= -81.9474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7213 YY= 2.7213 ZZ= -5.4426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.9409 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.9409 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.8516 YYYY= -527.8516 ZZZZ= -794.6444 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.9505 XXZZ= -233.8360 YYZZ= -233.8360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.878226578740D+02 E-N=-7.853100039791D+03 KE= 2.634426313607D+03 Symmetry A1 KE= 1.471513651159D+03 Symmetry A2 KE= 9.163089356087D+01 Symmetry B1 KE= 5.356466913134D+02 Symmetry B2 KE= 5.356350775738D+02 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=2.07057856 B2=2.17784075 B3=2.17784075 B4=2.07057856 B5=2.07057856 A1=90. A2=90. A3=120. A4=120. D1=180. D2=-90. D3=90. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\Cl5P1\ZDANOVSKAIA\25-Aug-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PCl5 (trig bipyr)\\ 0,1\P,0.,0.,0.\Cl,0.,0.,2.0705785577\Cl,2.1778407524,0.,0.\Cl,-2.17784 07524,0.,0.\Cl,0.,1.7931736315,-1.0352892789\Cl,0.,-1.7931736315,-1.03 52892789\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-2642.356834\RMSD=6. 760e-09\RMSF=1.090e-04\Dipole=0.,0.,0.\Quadrupole=-4.046423,2.0232115, 2.0232115,0.,0.,0.\PG=D03H [O(P1),C3(Cl1.Cl1),3C2(Cl1)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 1 minutes 56.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 25 16:17:20 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402247/Gau-15221.chk" ----------------- PCl5 (trig bipyr) ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,0. Cl,0,0.,0.,2.0705785577 Cl,0,2.1778407524,0.,0. Cl,0,-2.1778407524,0.,0. Cl,0,0.,1.7931736315,-1.0352892789 Cl,0,0.,-1.7931736315,-1.0352892789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0706 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1778 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1778 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0706 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0706 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.070579 3 17 0 2.177841 0.000000 0.000000 4 17 0 -2.177841 0.000000 0.000000 5 17 0 0.000000 1.793174 -1.035289 6 17 0 0.000000 -1.793174 -1.035289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070579 0.000000 3 Cl 2.177841 3.005043 0.000000 4 Cl 2.177841 3.005043 4.355682 0.000000 5 Cl 2.070579 3.586347 3.005043 3.005043 0.000000 6 Cl 2.070579 3.586347 3.005043 3.005043 3.586347 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.070579 0.000000 3 17 0 0.000000 0.000000 2.177841 4 17 0 0.000000 0.000000 -2.177841 5 17 0 1.793174 -1.035289 0.000000 6 17 0 -1.793174 -1.035289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1236502 0.9079808 0.9079808 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.8226578740 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 114 RedAO= T EigKep= 9.51D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/402247/Gau-15221.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=27062958. 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) = -2642.35683398 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 114 NOA= 50 NOB= 50 NVA= 64 NVB= 64 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27005573. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.67D-14 8.33D-09 XBig12= 8.64D+01 6.03D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.67D-14 8.33D-09 XBig12= 1.12D+01 9.32D-01. 12 vectors produced by pass 2 Test12= 2.67D-14 8.33D-09 XBig12= 6.54D-01 4.10D-01. 12 vectors produced by pass 3 Test12= 2.67D-14 8.33D-09 XBig12= 2.58D-02 5.02D-02. 12 vectors produced by pass 4 Test12= 2.67D-14 8.33D-09 XBig12= 3.22D-04 4.47D-03. 12 vectors produced by pass 5 Test12= 2.67D-14 8.33D-09 XBig12= 1.33D-05 8.99D-04. 12 vectors produced by pass 6 Test12= 2.67D-14 8.33D-09 XBig12= 1.63D-07 1.18D-04. 6 vectors produced by pass 7 Test12= 2.67D-14 8.33D-09 XBig12= 4.96D-10 6.24D-06. 3 vectors produced by pass 8 Test12= 2.67D-14 8.33D-09 XBig12= 1.07D-12 4.40D-07. 2 vectors produced by pass 9 Test12= 2.67D-14 8.33D-09 XBig12= 2.37D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 95 with 12 vectors. Isotropic polarizability for W= 0.000000 75.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.59800-101.59800-101.59800-101.55568-101.55568 Alpha occ. eigenvalues -- -77.33332 -9.51716 -9.51716 -9.51715 -9.47471 Alpha occ. eigenvalues -- -9.47468 -7.28105 -7.28105 -7.28102 -7.27173 Alpha occ. eigenvalues -- -7.27171 -7.27171 -7.26989 -7.26989 -7.26989 Alpha occ. eigenvalues -- -7.23820 -7.23818 -7.22861 -7.22861 -7.22861 Alpha occ. eigenvalues -- -7.22861 -6.78097 -4.94438 -4.94438 -4.94256 Alpha occ. eigenvalues -- -0.95785 -0.88327 -0.88327 -0.84496 -0.82160 Alpha occ. eigenvalues -- -0.65580 -0.51043 -0.51043 -0.49477 -0.40633 Alpha occ. eigenvalues -- -0.40633 -0.39392 -0.39392 -0.36949 -0.36588 Alpha occ. eigenvalues -- -0.34897 -0.33334 -0.33334 -0.31434 -0.31434 Alpha virt. eigenvalues -- -0.16317 -0.06614 -0.06614 -0.02886 0.22351 Alpha virt. eigenvalues -- 0.22351 0.24846 0.29976 0.33038 0.33038 Alpha virt. eigenvalues -- 0.33567 0.36265 0.36265 0.40062 0.41736 Alpha virt. eigenvalues -- 0.41736 0.42105 0.44638 0.45993 0.45993 Alpha virt. eigenvalues -- 0.47938 0.48949 0.49154 0.49154 0.51854 Alpha virt. eigenvalues -- 0.52613 0.52613 0.54991 0.54991 0.63574 Alpha virt. eigenvalues -- 0.63574 0.70822 0.75198 0.79161 0.81538 Alpha virt. eigenvalues -- 0.81538 0.81597 0.82855 0.82855 0.84349 Alpha virt. eigenvalues -- 0.84349 0.85155 0.85155 0.87997 0.90047 Alpha virt. eigenvalues -- 0.90047 0.91838 0.91838 0.92515 0.92515 Alpha virt. eigenvalues -- 1.00357 1.01938 1.01938 1.13178 1.14228 Alpha virt. eigenvalues -- 1.20583 1.20583 1.27630 3.22497 4.17007 Alpha virt. eigenvalues -- 4.19737 4.19737 4.27980 4.28812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.697918 0.181666 0.187104 0.187104 0.181666 0.181666 2 Cl 0.181666 17.060764 -0.089459 -0.089459 -0.028086 -0.028086 3 Cl 0.187104 -0.089459 17.256450 0.005256 -0.089459 -0.089459 4 Cl 0.187104 -0.089459 0.005256 17.256450 -0.089459 -0.089459 5 Cl 0.181666 -0.028086 -0.089459 -0.089459 17.060764 -0.028086 6 Cl 0.181666 -0.028086 -0.089459 -0.089459 -0.028086 17.060764 Mulliken charges: 1 1 P 0.382878 2 Cl -0.007338 3 Cl -0.180432 4 Cl -0.180432 5 Cl -0.007338 6 Cl -0.007338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.382878 2 Cl -0.007338 3 Cl -0.180432 4 Cl -0.180432 5 Cl -0.007338 6 Cl -0.007338 APT charges: 1 1 P 2.401598 2 Cl -0.449532 3 Cl -0.526504 4 Cl -0.526504 5 Cl -0.449530 6 Cl -0.449530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.401598 2 Cl -0.449532 3 Cl -0.526504 4 Cl -0.526504 5 Cl -0.449530 6 Cl -0.449530 Electronic spatial extent (au): = 1527.3351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7836 YY= -73.7836 ZZ= -81.9474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7213 YY= 2.7213 ZZ= -5.4426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.9409 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.9409 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.8516 YYYY= -527.8516 ZZZZ= -794.6444 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.9505 XXZZ= -233.8360 YYZZ= -233.8360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.878226578740D+02 E-N=-7.853100041422D+03 KE= 2.634426313900D+03 Symmetry A1 KE= 1.471513651267D+03 Symmetry A2 KE= 9.163089359005D+01 Symmetry B1 KE= 5.356466914014D+02 Symmetry B2 KE= 5.356350776416D+02 Exact polarizability: 71.310 0.000 71.312 0.000 0.000 83.217 Approx polarizability: 115.351 0.000 115.351 0.000 0.000 129.522 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -9.1726 -9.1462 -1.1949 -0.0186 0.0140 0.1569 Low frequencies --- 87.0801 87.0805 253.0077 Diagonal vibrational polarizability: 20.1197190 20.1241952 50.9789444 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' E" Frequencies -- 87.0801 87.0805 253.0077 Red. masses -- 34.9561 34.9561 34.9689 Frc consts -- 0.1562 0.1562 1.3189 IR Inten -- 0.7382 0.7385 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.06 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.12 0.00 0.67 0.00 0.00 0.00 0.00 0.63 3 17 0.00 0.39 0.00 -0.39 0.00 0.00 0.00 0.45 0.00 4 17 0.00 0.39 0.00 -0.39 0.00 0.00 0.00 -0.45 0.00 5 17 -0.34 -0.47 0.00 0.08 0.34 0.00 0.00 0.00 -0.32 6 17 0.34 -0.47 0.00 0.08 -0.34 0.00 0.00 0.00 -0.32 4 5 6 E" ?A ?A Frequencies -- 253.0080 261.1584 261.1605 Red. masses -- 34.9689 34.4075 34.4076 Frc consts -- 1.3189 1.3826 1.3827 IR Inten -- 0.0000 3.4167 3.4140 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.37 0.00 -0.37 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.54 0.00 0.20 0.00 0.00 3 17 -0.45 0.00 0.00 0.00 -0.42 0.00 0.42 0.00 0.00 4 17 0.45 0.00 0.00 0.00 -0.42 0.00 0.42 0.00 0.00 5 17 0.00 0.00 -0.55 -0.32 -0.02 0.00 -0.36 0.32 0.00 6 17 0.00 0.00 0.55 0.32 -0.02 0.00 -0.36 -0.32 0.00 7 8 9 ?A A2" A1' Frequencies -- 266.9673 293.2814 367.5695 Red. masses -- 34.9689 34.5436 34.9689 Frc consts -- 1.4684 1.7506 2.7836 IR Inten -- 0.0000 5.8775 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 2 17 0.00 -0.28 0.00 0.00 0.00 0.40 0.00 0.50 0.00 3 17 0.00 0.00 0.62 0.00 0.00 -0.46 0.00 0.00 0.35 4 17 0.00 0.00 -0.62 0.00 0.00 -0.46 0.00 0.00 -0.35 5 17 -0.24 0.14 0.00 0.00 0.00 0.40 0.44 -0.25 0.00 6 17 0.24 0.14 0.00 0.00 0.00 0.40 -0.44 -0.25 0.00 10 11 12 A2" E' E' Frequencies -- 423.3769 546.7866 546.8145 Red. masses -- 31.8692 31.9966 31.9966 Frc consts -- 3.3657 5.6363 5.6368 IR Inten -- 327.3081 179.4897 179.4610 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.88 0.00 0.86 0.00 0.86 0.00 0.00 2 17 0.00 0.00 -0.04 0.00 -0.41 0.00 -0.06 0.00 0.00 3 17 0.00 0.00 -0.33 0.00 -0.03 0.00 -0.03 0.00 0.00 4 17 0.00 0.00 -0.33 0.00 -0.03 0.00 -0.03 0.00 0.00 5 17 0.00 0.00 -0.04 0.15 -0.14 0.00 -0.32 0.15 0.00 6 17 0.00 0.00 -0.04 -0.15 -0.14 0.00 -0.32 -0.15 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 205.81803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1606.141491 1987.642459 1987.642459 X 0.000000 1.000000 0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05393 0.04358 0.04358 Rotational constants (GHZ): 1.12365 0.90798 0.90798 Zero-point vibrational energy 21815.6 (Joules/Mol) 5.21406 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.29 125.29 364.02 364.02 375.75 (Kelvin) 375.75 384.11 421.97 528.85 609.14 786.70 786.74 Zero-point correction= 0.008309 (Hartree/Particle) Thermal correction to Energy= 0.016472 Thermal correction to Enthalpy= 0.017416 Thermal correction to Gibbs Free Energy= -0.024803 Sum of electronic and zero-point Energies= -2642.348525 Sum of electronic and thermal Energies= -2642.340362 Sum of electronic and thermal Enthalpies= -2642.339417 Sum of electronic and thermal Free Energies= -2642.381637 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.337 25.553 88.858 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.870 Rotational 0.889 2.981 26.669 Vibrational 8.559 19.591 20.319 Vibration 1 0.601 1.958 3.725 Vibration 2 0.601 1.958 3.725 Vibration 3 0.664 1.758 1.710 Vibration 4 0.664 1.758 1.710 Vibration 5 0.669 1.744 1.654 Vibration 6 0.669 1.744 1.654 Vibration 7 0.672 1.734 1.616 Vibration 8 0.688 1.686 1.455 Vibration 9 0.740 1.539 1.090 Vibration 10 0.786 1.419 0.881 Vibration 11 0.902 1.147 0.551 Vibration 12 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.256119D+12 11.408442 26.268909 Total V=0 0.169970D+16 15.230373 35.069231 Vib (Bot) 0.146837D-01 -1.833164 -4.221015 Vib (Bot) 1 0.236228D+01 0.373332 0.859629 Vib (Bot) 2 0.236227D+01 0.373330 0.859625 Vib (Bot) 3 0.770302D+00 -0.113339 -0.260973 Vib (Bot) 4 0.770301D+00 -0.113340 -0.260974 Vib (Bot) 5 0.743307D+00 -0.128832 -0.296646 Vib (Bot) 6 0.743300D+00 -0.128836 -0.296655 Vib (Bot) 7 0.725029D+00 -0.139645 -0.321544 Vib (Bot) 8 0.650876D+00 -0.186502 -0.429437 Vib (Bot) 9 0.496125D+00 -0.304409 -0.700927 Vib (Bot) 10 0.413663D+00 -0.383354 -0.882704 Vib (Bot) 11 0.287893D+00 -0.540768 -1.245165 Vib (Bot) 12 0.287871D+00 -0.540802 -1.245243 Vib (V=0) 0.974468D+02 1.988768 4.579307 Vib (V=0) 1 0.291462D+01 0.464582 1.069739 Vib (V=0) 2 0.291461D+01 0.464580 1.069736 Vib (V=0) 3 0.141835D+01 0.151783 0.349493 Vib (V=0) 4 0.141835D+01 0.151783 0.349493 Vib (V=0) 5 0.139583D+01 0.144832 0.333487 Vib (V=0) 6 0.139582D+01 0.144830 0.333483 Vib (V=0) 7 0.138072D+01 0.140105 0.322605 Vib (V=0) 8 0.132076D+01 0.120822 0.278204 Vib (V=0) 9 0.120437D+01 0.080761 0.185958 Vib (V=0) 10 0.114894D+01 0.060296 0.138836 Vib (V=0) 11 0.107696D+01 0.032199 0.074142 Vib (V=0) 12 0.107695D+01 0.032195 0.074132 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116059D+09 8.064680 18.569613 Rotational 0.150288D+06 5.176925 11.920311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000191335 3 17 -0.000228219 0.000000000 0.000000000 4 17 0.000228219 0.000000000 0.000000000 5 17 0.000000000 -0.000165701 0.000095667 6 17 0.000000000 0.000165701 0.000095667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228219 RMS 0.000109035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000228219 RMS 0.000096458 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.03673 0.04120 0.04611 0.09432 0.10597 Eigenvalues --- 0.11553 0.13221 0.16004 0.17879 0.18084 Eigenvalues --- 0.21031 0.28853 Angle between quadratic step and forces= 11.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.00019 0.00000 -0.00090 -0.00090 3.91193 R2 4.11552 -0.00023 0.00000 -0.00165 -0.00165 4.11388 R3 4.11552 -0.00023 0.00000 -0.00165 -0.00165 4.11388 R4 3.91283 -0.00019 0.00000 -0.00090 -0.00090 3.91193 R5 3.91283 -0.00019 0.00000 -0.00090 -0.00090 3.91193 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-6.343920D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0706 -DE/DX = -0.0002 ! ! R2 R(1,3) 2.1778 -DE/DX = -0.0002 ! ! R3 R(1,4) 2.1778 -DE/DX = -0.0002 ! ! R4 R(1,5) 2.0706 -DE/DX = -0.0002 ! ! R5 R(1,6) 2.0706 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\Cl5P1\ZDANOVSKAIA\25-Aug-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\PCl5 (trig bipyr)\\0,1\P,0.,0.,0.\Cl,0.,0.,2.0705785577\Cl,2.1778 407524,0.,0.\Cl,-2.1778407524,0.,0.\Cl,0.,1.7931736315,-1.0352892789\C l,0.,-1.7931736315,-1.0352892789\\Version=EM64L-G09RevD.01\State=1-A1' \HF=-2642.356834\RMSD=7.565e-10\RMSF=1.090e-04\ZeroPoint=0.0083091\The rmal=0.0164723\Dipole=0.,0.,0.\DipoleDeriv=2.9337803,0.,0.,0.,2.135404 4,0.,0.,0.,2.1356099,-0.3253611,0.,0.,0.,-0.1147578,0.,0.,0.,-0.908476 4,-0.9789198,0.,-0.0000933,0.,-0.3002924,0.,0.000021,0.,-0.3003002,-0. 9789198,0.,0.0000933,0.,-0.3002924,0.,-0.000021,0.,-0.3003002,-0.32532 55,0.,0.,0.,-0.7100388,0.3437305,0.,0.3437005,-0.313227,-0.3253255,0., 0.,0.,-0.7100388,-0.3437305,0.,-0.3437005,-0.313227\Polar=83.2170747,0 .,71.3095973,0.,0.,71.3124126\PG=D03H [O(P1),C3(Cl1.Cl1),3C2(Cl1)]\NIm ag=0\\0.16805446,0.,0.26256073,0.,0.,0.26252485,-0.02127175,0.,0.,0.05 243433,0.,-0.02547484,0.,0.,0.00978014,0.,0.,-0.11793071,0.,0.,0.15188 661,-0.05212467,0.,-0.00001289,-0.01758034,0.,0.01470177,0.10966696,0. ,-0.02370229,0.,0.,0.00611890,0.,0.,0.03527107,0.00000214,0.,-0.023700 65,0.02403163,0.,-0.01456887,-0.00000240,0.,0.03526990,-0.05212467,0., 0.00001289,-0.01758034,0.,-0.01470178,-0.00479713,0.,-0.00000100,0.109 66696,0.,-0.02370229,0.,0.,0.00611890,0.,0.,0.00110577,0.,0.,0.0352710 7,-0.00000214,0.,-0.02370065,-0.02403163,0.,-0.01456887,0.00000100,0., 0.00110542,0.00000240,0.,0.03526990,-0.02126921,0.,0.,0.00199905,0.,0. ,-0.01758138,0.02081174,-0.01201550,-0.01758138,-0.02081174,0.01201550 ,0.05243433,0.,-0.09482870,0.04004426,0.,0.00172738,0.00251237,0.01272 641,-0.00939683,0.00895763,-0.01272642,-0.00939683,0.00895763,0.,0.116 35999,0.,0.04004210,-0.04859262,0.,0.00465034,-0.00240801,-0.00734731, 0.00895800,0.00094703,0.00734731,0.00895800,0.00094703,0.,-0.06153390, 0.04530676,-0.02126921,0.,0.,0.00199905,0.,0.,-0.01758138,-0.02081174, -0.01201550,-0.01758138,0.02081174,0.01201550,0.00199905,0.,0.,0.05243 433,0.,-0.09482870,-0.04004426,0.,0.00172738,-0.00251237,-0.01272641,- 0.00939683,-0.00895763,0.01272642,-0.00939683,-0.00895763,0.,-0.004475 71,-0.00106898,0.,0.11635999,0.,-0.04004210,-0.04859262,0.,-0.00465034 ,-0.00240801,-0.00734731,-0.00895800,0.00094703,0.00734731,-0.00895800 ,0.00094703,0.,0.00106898,0.00379508,0.,0.06153390,0.04530676\\0.,0.,0 .,0.,0.,0.00019133,0.00022822,0.,0.,-0.00022822,0.,0.,0.,0.00016570,-0 .00009567,0.,-0.00016570,-0.00009567\\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 1 minutes 3.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Aug 25 16:17:26 2019.