Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402290/Gau-14626.inp" -scrdir="/scratch/webmo-13362/402290/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14627. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-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; ------------ PCl2F3 (aae) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.07058 B2 2.17784 B3 2.17784 B4 2.07058 B5 2.07058 A1 90. A2 90. A3 120. A4 120.00001 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) 2.0706 estimate D2E/DX2 ! ! R2 R(1,3) 2.1778 estimate D2E/DX2 ! ! R3 R(1,4) 2.1778 estimate D2E/DX2 ! ! R4 R(1,5) 2.0706 estimate D2E/DX2 ! ! R5 R(1,6) 2.0706 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 2.070579 3 9 0 2.177841 0.000000 0.000000 4 9 0 -2.177841 0.000000 0.000000 5 9 0 0.000000 1.793174 -1.035289 6 17 0 0.000000 -1.793174 -1.035290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070579 0.000000 3 F 2.177841 3.005044 0.000000 4 F 2.177841 3.005044 4.355682 0.000000 5 F 2.070579 3.586348 3.005044 3.005044 0.000000 6 Cl 2.070579 3.586348 3.005044 3.005044 3.586348 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.217956 2 17 0 0.000000 1.793174 -0.817334 3 9 0 -2.177841 0.000000 0.217956 4 9 0 2.177841 0.000000 0.217956 5 9 0 0.000000 0.000000 2.288534 6 17 0 0.000000 -1.793174 -0.817334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5328159 1.3499434 1.2475373 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 464.3812574052 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 8.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A1) (A1) (A1) (A1) (B1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17398162. 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. EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1561.11849061 A.U. after 19 cycles NFock= 19 Conv=0.68D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A1) (A1) (A1) (B1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.64043-101.64043 -77.38319 -24.72977 -24.67917 Alpha occ. eigenvalues -- -24.67917 -9.55762 -9.55762 -7.32217 -7.32215 Alpha occ. eigenvalues -- -7.31183 -7.31182 -7.31048 -7.31048 -6.82134 Alpha occ. eigenvalues -- -4.98512 -4.98493 -4.98359 -1.14845 -1.10423 Alpha occ. eigenvalues -- -1.10247 -0.94338 -0.91285 -0.68638 -0.52729 Alpha occ. eigenvalues -- -0.50015 -0.47643 -0.42018 -0.41576 -0.41484 Alpha occ. eigenvalues -- -0.40982 -0.40010 -0.38734 -0.38105 -0.36597 Alpha occ. eigenvalues -- -0.36585 -0.36045 -0.35677 Alpha virt. eigenvalues -- -0.23797 -0.11412 -0.11136 -0.07677 0.20267 Alpha virt. eigenvalues -- 0.22166 0.26234 0.32005 0.32041 0.33014 Alpha virt. eigenvalues -- 0.37978 0.41153 0.41561 0.44865 0.47176 Alpha virt. eigenvalues -- 0.49191 0.49607 0.51606 0.54593 0.61369 Alpha virt. eigenvalues -- 0.61413 0.78370 0.78422 0.78470 0.78700 Alpha virt. eigenvalues -- 0.80047 0.84804 0.85340 0.88488 1.05374 Alpha virt. eigenvalues -- 1.10007 1.12537 1.13326 1.21131 1.23621 Alpha virt. eigenvalues -- 1.23729 1.25276 1.26722 1.30271 1.35579 Alpha virt. eigenvalues -- 1.50781 1.65083 1.71025 1.84285 1.84658 Alpha virt. eigenvalues -- 1.84781 1.86254 1.87349 1.88152 1.88893 Alpha virt. eigenvalues -- 1.88957 1.89122 1.90112 1.90775 1.91755 Alpha virt. eigenvalues -- 1.94950 1.99155 2.05851 3.25120 3.64133 Alpha virt. eigenvalues -- 3.89804 3.94472 4.15613 4.20661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.270433 0.140447 0.157957 0.157957 0.177287 0.140447 2 Cl 0.140447 16.919458 -0.017208 -0.017208 -0.006433 -0.025673 3 F 0.157957 -0.017208 9.232298 0.000004 -0.003651 -0.017208 4 F 0.157957 -0.017208 0.000004 9.232298 -0.003651 -0.017208 5 F 0.177287 -0.006433 -0.003651 -0.003651 9.107201 -0.006433 6 Cl 0.140447 -0.025673 -0.017208 -0.017208 -0.006433 16.919458 Mulliken charges: 1 1 P 0.955472 2 Cl 0.006618 3 F -0.352193 4 F -0.352193 5 F -0.264322 6 Cl 0.006618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.955472 2 Cl 0.006618 3 F -0.352193 4 F -0.352193 5 F -0.264322 6 Cl 0.006618 Electronic spatial extent (au): = 1070.7483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5234 Tot= 2.5234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.8644 YY= -45.7917 ZZ= -53.3214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8719 YY= 8.2008 ZZ= 0.6711 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.6277 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4211 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.3947 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.7258 YYYY= -468.2717 ZZZZ= -310.7424 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -142.1095 XXZZ= -106.5287 YYZZ= -123.7600 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.643812574052D+02 E-N=-4.638925271360D+03 KE= 1.554052021476D+03 Symmetry A1 KE= 8.693545243129D+02 Symmetry A2 KE= 5.231237613035D+01 Symmetry B1 KE= 1.753749519742D+02 Symmetry B2 KE= 4.570101690587D+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 0.051713674 -0.029856898 2 17 0.000000000 0.001038673 -0.028426460 3 9 -0.087209324 0.003041498 -0.001756009 4 9 0.087209324 0.003041498 -0.001756009 5 9 0.000000000 -0.083972713 0.048481660 6 17 0.000000000 0.025137370 0.013313717 ------------------------------------------------------------------- Cartesian Forces: Max 0.087209324 RMS 0.040703202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096963332 RMS 0.033832136 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 --- 0.04415 0.06648 0.09227 0.09940 0.09940 Eigenvalues --- 0.10322 0.12688 0.18649 0.25000 0.25000 Eigenvalues --- 0.27617 0.27617 RFO step: Lambda=-1.14613181D-01 EMin= 4.41547991D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.06263581 RMS(Int)= 0.00018456 Iteration 2 RMS(Cart)= 0.00026500 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000578 ClnCor: largest displacement from symmetrization is 1.82D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91283 -0.02843 0.00000 -0.03069 -0.03148 3.88135 R2 4.11552 -0.08721 0.00000 -0.17192 -0.17192 3.94360 R3 4.11552 -0.08721 0.00000 -0.17192 -0.17192 3.94360 R4 3.91283 -0.09696 0.00000 -0.16939 -0.16939 3.74343 R5 3.91283 -0.02843 0.00000 -0.03069 -0.03148 3.88135 A1 1.57080 0.00104 0.00000 0.00261 0.00320 1.57400 A2 1.57080 0.00104 0.00000 0.00261 0.00320 1.57400 A3 2.09440 -0.00135 0.00000 -0.00157 -0.00145 2.09294 A4 2.09440 0.00271 0.00000 0.00314 0.00290 2.09730 A5 1.57080 -0.00298 0.00000 -0.00643 -0.00643 1.56437 A6 1.57080 0.00194 0.00000 0.00382 0.00320 1.57400 A7 1.57080 -0.00298 0.00000 -0.00643 -0.00643 1.56437 A8 1.57080 0.00194 0.00000 0.00382 0.00320 1.57400 A9 2.09440 -0.00135 0.00000 -0.00157 -0.00145 2.09294 A10 3.14159 0.00209 0.00000 0.00522 0.00641 3.14800 A11 3.14159 -0.00568 0.00000 -0.01183 -0.01114 3.13045 D1 1.57080 -0.00052 0.00000 -0.00070 0.00000 1.57080 D2 -1.57080 -0.00232 0.00000 -0.00522 -0.00557 -1.57637 D3 -1.57080 0.00052 0.00000 0.00070 0.00000 -1.57080 D4 1.57080 0.00232 0.00000 0.00522 0.00557 1.57637 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 0.00232 0.00000 0.00522 0.00557 -1.56523 D7 1.57080 -0.00232 0.00000 -0.00522 -0.00557 1.56523 Item Value Threshold Converged? Maximum Force 0.096963 0.000450 NO RMS Force 0.033832 0.000300 NO Maximum Displacement 0.172003 0.001800 NO RMS Displacement 0.062622 0.001200 NO Predicted change in Energy=-4.334904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.005918 -0.003417 2 17 0 0.000000 0.008897 2.050503 3 9 0 2.086821 0.017531 -0.010122 4 9 0 -2.086821 0.017531 -0.010122 5 9 0 0.000000 1.721461 -0.993886 6 17 0 0.000000 -1.771339 -1.032957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.053922 0.000000 3 F 2.086864 2.932758 0.000000 4 F 2.086864 2.932758 4.173642 0.000000 5 F 1.980939 3.493019 2.868099 2.868099 0.000000 6 Cl 2.053922 3.560472 2.932758 2.932758 3.493019 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.220514 2 17 0 0.000000 1.780236 -0.803865 3 9 0 -2.086821 0.000000 0.233924 4 9 0 2.086821 0.000000 0.233924 5 9 0 0.000000 0.000000 2.201453 6 17 0 0.000000 -1.780236 -0.803865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6498881 1.3941828 1.3054885 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 475.8235826569 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 7.94D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=17398162. 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) = -1561.16786933 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0045 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 0.059817901 -0.034535875 2 17 0.000000000 0.001436556 -0.022948403 3 9 -0.091079383 0.002880852 -0.001663260 4 9 0.091079383 0.002880852 -0.001663260 5 9 0.000000000 -0.087608337 0.050580688 6 17 0.000000000 0.020592176 0.010230111 ------------------------------------------------------------------- Cartesian Forces: Max 0.091079383 RMS 0.042606051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101161389 RMS 0.034884222 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= -4.94D-02 DEPred=-4.33D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0108D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02242 0.04413 0.06656 0.09222 0.09940 Eigenvalues --- 0.10328 0.11632 0.18631 0.22520 0.24999 Eigenvalues --- 0.25027 0.27617 RFO step: Lambda=-1.77398224D-01 EMin=-2.24187451D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.07418619 RMS(Int)= 0.03240092 Iteration 2 RMS(Cart)= 0.03106902 RMS(Int)= 0.00003617 Iteration 3 RMS(Cart)= 0.00001141 RMS(Int)= 0.00003520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003520 ClnCor: largest displacement from symmetrization is 3.15D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88135 -0.02295 0.00000 -0.03524 -0.03662 3.84473 R2 3.94360 -0.09106 0.00000 -0.28340 -0.28341 3.66019 R3 3.94360 -0.09106 0.00000 -0.28340 -0.28341 3.66019 R4 3.74343 -0.10116 0.00000 -0.30076 -0.30076 3.44267 R5 3.88135 -0.02295 0.00000 -0.03524 -0.03662 3.84473 A1 1.57400 0.00110 0.00000 0.00404 0.00512 1.57913 A2 1.57400 0.00110 0.00000 0.00404 0.00512 1.57913 A3 2.09294 -0.00190 0.00000 -0.00584 -0.00563 2.08731 A4 2.09730 0.00380 0.00000 0.01165 0.01126 2.10856 A5 1.56437 -0.00318 0.00000 -0.01044 -0.01044 1.55393 A6 1.57400 0.00205 0.00000 0.00631 0.00512 1.57913 A7 1.56437 -0.00318 0.00000 -0.01044 -0.01044 1.55393 A8 1.57400 0.00205 0.00000 0.00631 0.00512 1.57913 A9 2.09294 -0.00190 0.00000 -0.00581 -0.00563 2.08731 A10 3.14800 0.00220 0.00000 0.00807 0.01025 3.15825 A11 3.13045 -0.00607 0.00000 -0.01945 -0.01819 3.11226 D1 1.57080 -0.00055 0.00000 -0.00131 0.00000 1.57080 D2 -1.57637 -0.00249 0.00000 -0.00841 -0.00910 -1.58546 D3 -1.57080 0.00055 0.00000 0.00131 0.00000 -1.57080 D4 1.57637 0.00249 0.00000 0.00841 0.00910 1.58546 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.56523 0.00249 0.00000 0.00841 0.00910 -1.55613 D7 1.56523 -0.00249 0.00000 -0.00841 -0.00910 1.55613 Item Value Threshold Converged? Maximum Force 0.101161 0.000450 NO RMS Force 0.034884 0.000300 NO Maximum Displacement 0.283846 0.001800 NO RMS Displacement 0.105073 0.001200 NO Predicted change in Energy=-8.678593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.017676 -0.010205 2 17 0 0.000000 0.032081 2.024287 3 9 0 1.936616 0.045965 -0.026538 4 9 0 -1.936616 0.045965 -0.026538 5 9 0 0.000000 1.595385 -0.921096 6 17 0 0.000000 -1.737043 -1.039927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.034543 0.000000 3 F 1.936892 2.820737 0.000000 4 F 1.936892 2.820737 3.873232 0.000000 5 F 1.821781 3.334546 2.636554 2.636554 0.000000 6 Cl 2.034543 3.538249 2.820737 2.820737 3.334546 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.226029 2 17 0 0.000000 1.769125 -0.778742 3 9 0 -1.936616 0.000000 0.258694 4 9 0 1.936616 0.000000 0.258694 5 9 0 0.000000 0.000000 2.047810 6 17 0 0.000000 -1.769125 -0.778742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8807976 1.4644871 1.3984022 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 495.8067830749 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 6.76D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=17398162. 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) = -1561.25153797 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0045 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 0.064120739 -0.037020119 2 17 0.000000000 0.001291339 -0.013874708 3 9 -0.089699700 0.002115186 -0.001221203 4 9 0.089699700 0.002115186 -0.001221203 5 9 0.000000000 -0.082303968 0.047518210 6 17 0.000000000 0.012661518 0.005819024 ------------------------------------------------------------------- Cartesian Forces: Max 0.089699700 RMS 0.041503838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095036432 RMS 0.033358670 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 2 3 DE= -8.37D-02 DEPred=-8.68D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5151D+00 Trust test= 9.64D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.04403 0.06663 0.09214 0.09940 Eigenvalues --- 0.10351 0.12024 0.18562 0.24833 0.24995 Eigenvalues --- 0.27617 0.28887 RFO step: Lambda=-1.54109382D-01 EMin= 1.05751236D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.07564718 RMS(Int)= 0.10425853 Iteration 2 RMS(Cart)= 0.06976341 RMS(Int)= 0.03202905 Iteration 3 RMS(Cart)= 0.03096521 RMS(Int)= 0.00008605 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00008604 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008604 ClnCor: largest displacement from symmetrization is 3.64D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84473 -0.01387 0.00000 -0.03358 -0.03519 3.80954 R2 3.66019 -0.08965 0.00000 -0.48710 -0.48711 3.17308 R3 3.66019 -0.08965 0.00000 -0.48710 -0.48711 3.17308 R4 3.44267 -0.09504 0.00000 -0.49082 -0.49082 2.95184 R5 3.84473 -0.01387 0.00000 -0.03358 -0.03519 3.80954 A1 1.57913 0.00101 0.00000 0.00611 0.00753 1.58665 A2 1.57913 0.00101 0.00000 0.00611 0.00753 1.58665 A3 2.08731 -0.00178 0.00000 -0.00947 -0.00922 2.07810 A4 2.10856 0.00355 0.00000 0.01888 0.01844 2.12699 A5 1.55393 -0.00298 0.00000 -0.01579 -0.01578 1.53815 A6 1.57913 0.00188 0.00000 0.00920 0.00753 1.58665 A7 1.55393 -0.00298 0.00000 -0.01579 -0.01578 1.53815 A8 1.57913 0.00188 0.00000 0.00920 0.00753 1.58665 A9 2.08731 -0.00177 0.00000 -0.00941 -0.00922 2.07810 A10 3.15825 0.00202 0.00000 0.01222 0.01506 3.17331 A11 3.11226 -0.00571 0.00000 -0.02937 -0.02774 3.08452 D1 1.57080 -0.00050 0.00000 -0.00178 0.00000 1.57080 D2 -1.58546 -0.00236 0.00000 -0.01293 -0.01387 -1.59933 D3 -1.57080 0.00050 0.00000 0.00178 0.00000 -1.57080 D4 1.58546 0.00236 0.00000 0.01293 0.01387 1.59933 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.55613 0.00236 0.00000 0.01293 0.01387 -1.54226 D7 1.55613 -0.00236 0.00000 -0.01293 -0.01387 1.54226 Item Value Threshold Converged? Maximum Force 0.095036 0.000450 NO RMS Force 0.033359 0.000300 NO Maximum Displacement 0.488280 0.001800 NO RMS Displacement 0.175706 0.001200 NO Predicted change in Energy=-1.314793D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.041453 -0.023933 2 17 0 0.000000 0.074306 1.991720 3 9 0 1.678230 0.088914 -0.051335 4 9 0 -1.678230 0.088914 -0.051335 5 9 0 0.000000 1.394227 -0.804957 6 17 0 0.000000 -1.687726 -1.060211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.015920 0.000000 3 F 1.679124 2.644001 0.000000 4 F 1.679124 2.644001 3.356459 0.000000 5 F 1.562049 3.092505 2.255713 2.255713 0.000000 6 Cl 2.015920 3.524066 2.644001 2.644001 3.092505 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.240182 2 17 0 0.000000 1.762033 -0.739192 3 9 0 -1.678230 0.000000 0.294986 4 9 0 1.678230 0.000000 0.294986 5 9 0 0.000000 0.000000 1.802230 6 17 0 0.000000 -1.762033 -0.739192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3836131 1.5687896 1.5590604 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 533.7193209282 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 5.28D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=17398162. 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) = -1561.34766225 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0040 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 0.000998664 -0.000576579 2 17 0.000000000 -0.000565792 0.004458533 3 9 -0.032312209 -0.004022858 0.002322598 4 9 0.032312209 -0.004022858 0.002322598 5 9 0.000000000 0.011756942 -0.006787873 6 17 0.000000000 -0.004144099 -0.001739277 ------------------------------------------------------------------- Cartesian Forces: Max 0.032312209 RMS 0.011443924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032446606 RMS 0.010186741 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.61D-02 DEPred=-1.31D-01 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5472D+00 Trust test= 7.31D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04383 0.06642 0.08941 0.09765 0.09940 Eigenvalues --- 0.10386 0.18450 0.18730 0.24788 0.24982 Eigenvalues --- 0.27617 0.28645 RFO step: Lambda=-1.42211207D-02 EMin= 4.38303316D-02 Quartic linear search produced a step of 0.10140. Iteration 1 RMS(Cart)= 0.07142732 RMS(Int)= 0.01152858 Iteration 2 RMS(Cart)= 0.01154225 RMS(Int)= 0.00006428 Iteration 3 RMS(Cart)= 0.00001916 RMS(Int)= 0.00006172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006172 ClnCor: largest displacement from symmetrization is 1.32D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80954 0.00445 -0.00357 0.01151 0.00852 3.81806 R2 3.17308 -0.03245 -0.04939 -0.18775 -0.23714 2.93594 R3 3.17308 -0.03245 -0.04939 -0.18775 -0.23714 2.93594 R4 2.95184 0.01358 -0.04977 0.18885 0.13908 3.09092 R5 3.80954 0.00445 -0.00357 0.01151 0.00852 3.81806 A1 1.58665 -0.00077 0.00076 -0.01513 -0.01503 1.57163 A2 1.58665 -0.00077 0.00076 -0.01513 -0.01503 1.57163 A3 2.07810 0.00082 -0.00093 0.00386 0.00286 2.08096 A4 2.12699 -0.00161 0.00187 -0.00772 -0.00572 2.12127 A5 1.53815 0.00234 -0.00160 0.03254 0.03095 1.56910 A6 1.58665 -0.00146 0.00076 -0.01625 -0.01503 1.57163 A7 1.53815 0.00234 -0.00160 0.03254 0.03095 1.56910 A8 1.58665 -0.00146 0.00076 -0.01625 -0.01503 1.57163 A9 2.07810 0.00079 -0.00093 0.00385 0.00286 2.08096 A10 3.17331 -0.00155 0.00153 -0.03026 -0.03006 3.14325 A11 3.08452 0.00450 -0.00281 0.05764 0.05411 3.13863 D1 1.57080 0.00039 0.00000 0.00064 0.00000 1.57080 D2 -1.59933 0.00187 -0.00141 0.02820 0.02705 -1.57228 D3 -1.57080 -0.00039 0.00000 -0.00064 0.00000 -1.57080 D4 1.59933 -0.00187 0.00141 -0.02820 -0.02705 1.57228 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.54226 -0.00187 0.00141 -0.02820 -0.02705 -1.56931 D7 1.54226 0.00187 -0.00141 0.02820 0.02705 1.56931 Item Value Threshold Converged? Maximum Force 0.032447 0.000450 NO RMS Force 0.010187 0.000300 NO Maximum Displacement 0.235455 0.001800 NO RMS Displacement 0.080440 0.001200 NO Predicted change in Energy=-1.133498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.047968 -0.027694 2 17 0 0.000000 0.075116 1.992552 3 9 0 1.553632 0.050251 -0.029013 4 9 0 -1.553632 0.050251 -0.029013 5 9 0 0.000000 1.464478 -0.845516 6 17 0 0.000000 -1.688042 -1.061329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.020428 0.000000 3 F 1.553634 2.549728 0.000000 4 F 1.553634 2.549728 3.107264 0.000000 5 F 1.635645 3.159898 2.253993 2.253993 0.000000 6 Cl 2.020428 3.526318 2.549728 2.549728 3.159898 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.247059 2 17 0 0.000000 1.763159 -0.739552 3 9 0 -1.553632 0.000000 0.249697 4 9 0 1.553632 0.000000 0.249697 5 9 0 0.000000 0.000000 1.882704 6 17 0 0.000000 -1.763159 -0.739552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5073484 1.6348270 1.5442696 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 542.6732249588 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.48D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=17398162. 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) = -1561.34650160 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0037 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 0.024122962 -0.013927396 2 17 0.000000000 0.001421030 0.012913987 3 9 0.040347231 0.005235735 -0.003022853 4 9 -0.040347231 0.005235735 -0.003022853 5 9 0.000000000 -0.025542138 0.014746758 6 17 0.000000000 -0.010473325 -0.007687643 ------------------------------------------------------------------- Cartesian Forces: Max 0.040347231 RMS 0.017179182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040357435 RMS 0.014147918 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.16D-03 DEPred=-1.13D-02 R=-1.02D-01 Trust test=-1.02D-01 RLast= 3.76D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50537. Iteration 1 RMS(Cart)= 0.04052217 RMS(Int)= 0.00041795 Iteration 2 RMS(Cart)= 0.00046360 RMS(Int)= 0.00001284 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001284 ClnCor: largest displacement from symmetrization is 1.47D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81806 0.01293 -0.00431 0.00000 -0.00431 3.81374 R2 2.93594 0.04036 0.11984 0.00000 0.11984 3.05579 R3 2.93594 0.04036 0.11984 0.00000 0.11984 3.05579 R4 3.09092 -0.02949 -0.07028 0.00000 -0.07028 3.02064 R5 3.81806 0.01293 -0.00431 0.00000 -0.00431 3.81374 A1 1.57163 0.00123 0.00759 0.00000 0.00762 1.57924 A2 1.57163 0.00123 0.00759 0.00000 0.00762 1.57924 A3 2.08096 -0.00159 -0.00145 0.00000 -0.00145 2.07951 A4 2.12127 0.00317 0.00289 0.00000 0.00289 2.12416 A5 1.56910 -0.00361 -0.01564 0.00000 -0.01564 1.55346 A6 1.57163 0.00230 0.00759 0.00000 0.00762 1.57924 A7 1.56910 -0.00361 -0.01564 0.00000 -0.01564 1.55346 A8 1.57163 0.00230 0.00759 0.00000 0.00762 1.57924 A9 2.08096 -0.00159 -0.00145 0.00000 -0.00145 2.07951 A10 3.14325 0.00245 0.01519 0.00000 0.01523 3.15848 A11 3.13863 -0.00691 -0.02734 0.00000 -0.02732 3.11131 D1 1.57080 -0.00062 0.00000 0.00000 0.00000 1.57080 D2 -1.57228 -0.00286 -0.01367 0.00000 -0.01366 -1.58594 D3 -1.57080 0.00062 0.00000 0.00000 0.00000 -1.57080 D4 1.57228 0.00286 0.01367 0.00000 0.01366 1.58594 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.56931 0.00286 0.01367 0.00000 0.01366 -1.55565 D7 1.56931 -0.00286 -0.01367 0.00000 -0.01366 1.55565 Item Value Threshold Converged? Maximum Force 0.040357 0.000450 NO RMS Force 0.014148 0.000300 NO Maximum Displacement 0.119388 0.001800 NO RMS Displacement 0.040589 0.001200 NO Predicted change in Energy=-5.646990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.044947 -0.025950 2 17 0 0.000000 0.074982 1.991973 3 9 0 1.616809 0.069227 -0.039968 4 9 0 -1.616809 0.069227 -0.039968 5 9 0 0.000000 1.429247 -0.825176 6 17 0 0.000000 -1.687608 -1.060923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.018147 0.000000 3 F 1.617053 2.596708 0.000000 4 F 1.617053 2.596708 3.233619 0.000000 5 F 1.598452 3.125758 2.253948 2.253948 0.000000 6 Cl 2.018147 3.525180 2.596708 2.596708 3.125758 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.243811 2 17 0 0.000000 1.762590 -0.739140 3 9 0 -1.616809 0.000000 0.271847 4 9 0 1.616809 0.000000 0.271847 5 9 0 0.000000 0.000000 1.842263 6 17 0 0.000000 -1.762590 -0.739140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4455217 1.5962520 1.5569019 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 537.9713264557 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.86D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 (B1) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17398162. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1561.35231419 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0039 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 0.014141106 -0.008164370 2 17 0.000000000 0.000340485 0.008200555 3 9 -0.002882777 0.000525331 -0.000303300 4 9 0.002882777 0.000525331 -0.000303300 5 9 0.000000000 -0.008600607 0.004965562 6 17 0.000000000 -0.006931646 -0.004395147 ------------------------------------------------------------------- Cartesian Forces: Max 0.014141106 RMS 0.005361083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009931125 RMS 0.003309240 Search for a local minimum. Step number 6 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 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04388 0.06756 0.09278 0.09940 0.10381 Eigenvalues --- 0.17359 0.18471 0.23987 0.24995 0.25879 Eigenvalues --- 0.27617 0.31014 RFO step: Lambda=-1.20622212D-03 EMin= 4.38768425D-02 Quartic linear search produced a step of -0.00042. Iteration 1 RMS(Cart)= 0.01540745 RMS(Int)= 0.00000974 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 ClnCor: largest displacement from symmetrization is 3.66D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81374 0.00820 0.00000 0.03294 0.03292 3.84667 R2 3.05579 -0.00287 0.00005 -0.02539 -0.02534 3.03045 R3 3.05579 -0.00287 0.00005 -0.02539 -0.02534 3.03045 R4 3.02064 -0.00993 -0.00003 -0.05157 -0.05160 2.96903 R5 3.81374 0.00820 0.00000 0.03294 0.03292 3.84667 A1 1.57924 0.00014 0.00000 0.00061 0.00063 1.57987 A2 1.57924 0.00014 0.00000 0.00061 0.00063 1.57987 A3 2.07951 -0.00028 0.00000 -0.00141 -0.00141 2.07810 A4 2.12416 0.00055 0.00000 0.00283 0.00283 2.12699 A5 1.55346 -0.00041 -0.00001 -0.00133 -0.00134 1.55212 A6 1.57924 0.00026 0.00000 0.00064 0.00063 1.57987 A7 1.55346 -0.00041 -0.00001 -0.00133 -0.00134 1.55212 A8 1.57924 0.00026 0.00000 0.00064 0.00063 1.57987 A9 2.07951 -0.00028 0.00000 -0.00142 -0.00141 2.07810 A10 3.15848 0.00027 0.00001 0.00122 0.00125 3.15974 A11 3.11131 -0.00079 -0.00001 -0.00236 -0.00236 3.10895 D1 1.57080 -0.00007 0.00000 -0.00002 0.00000 1.57080 D2 -1.58594 -0.00033 -0.00001 -0.00116 -0.00118 -1.58712 D3 -1.57080 0.00007 0.00000 0.00002 0.00000 -1.57080 D4 1.58594 0.00033 0.00001 0.00116 0.00118 1.58712 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.55565 0.00033 0.00001 0.00116 0.00118 -1.55447 D7 1.55565 -0.00033 -0.00001 -0.00116 -0.00118 1.55447 Item Value Threshold Converged? Maximum Force 0.009931 0.000450 NO RMS Force 0.003309 0.000300 NO Maximum Displacement 0.035023 0.001800 NO RMS Displacement 0.015406 0.001200 NO Predicted change in Energy=-6.067862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.050062 -0.028903 2 17 0 0.000000 0.083231 2.006395 3 9 0 1.603365 0.075994 -0.043875 4 9 0 -1.603365 0.075994 -0.043875 5 9 0 0.000000 1.410714 -0.814476 6 17 0 0.000000 -1.695973 -1.075278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.035568 0.000000 3 F 1.603644 2.602775 0.000000 4 F 1.603644 2.602775 3.206730 0.000000 5 F 1.571145 3.117615 2.223978 2.223978 0.000000 6 Cl 2.035568 3.558408 2.602775 2.602775 3.117615 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.249265 2 17 0 0.000000 1.779204 -0.739659 3 9 0 -1.603365 0.000000 0.279209 4 9 0 1.603365 0.000000 0.279209 5 9 0 0.000000 0.000000 1.820410 6 17 0 0.000000 -1.779204 -0.739659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4800177 1.5838932 1.5431818 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 538.4054696953 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.80D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=17398162. 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) = -1561.35260433 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0038 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 -0.003404868 0.001965801 2 17 0.000000000 -0.000127704 0.002310920 3 9 0.005310574 -0.001578341 0.000911255 4 9 -0.005310574 -0.001578341 0.000911255 5 9 0.000000000 0.008754420 -0.005054366 6 17 0.000000000 -0.002065167 -0.001044865 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754420 RMS 0.003260920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010108734 RMS 0.002818703 Search for a local minimum. Step number 7 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 5 4 6 7 DE= -2.90D-04 DEPred=-6.07D-04 R= 4.78D-01 Trust test= 4.78D-01 RLast= 7.84D-02 DXMaxT set to 7.14D-01 ITU= 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04384 0.06643 0.09087 0.09940 0.10387 Eigenvalues --- 0.17559 0.18455 0.24930 0.24994 0.27617 Eigenvalues --- 0.29284 0.40204 RFO step: Lambda=-2.59330103D-04 EMin= 4.38441342D-02 Quartic linear search produced a step of -0.34132. Iteration 1 RMS(Cart)= 0.00900058 RMS(Int)= 0.00003275 Iteration 2 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 ClnCor: largest displacement from symmetrization is 1.69D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84667 0.00231 -0.01124 0.02125 0.01009 3.85675 R2 3.03045 0.00528 0.00865 0.00174 0.01039 3.04084 R3 3.03045 0.00528 0.00865 0.00174 0.01039 3.04084 R4 2.96903 0.01011 0.01761 0.00535 0.02296 2.99200 R5 3.84667 0.00231 -0.01124 0.02125 0.01009 3.85675 A1 1.57987 -0.00040 -0.00021 -0.00352 -0.00381 1.57606 A2 1.57987 -0.00040 -0.00021 -0.00352 -0.00381 1.57606 A3 2.07810 0.00021 0.00048 -0.00019 0.00029 2.07839 A4 2.12699 -0.00042 -0.00096 0.00037 -0.00058 2.12641 A5 1.55212 0.00120 0.00046 0.00740 0.00785 1.55997 A6 1.57987 -0.00076 -0.00021 -0.00367 -0.00381 1.57606 A7 1.55212 0.00120 0.00046 0.00740 0.00785 1.55997 A8 1.57987 -0.00076 -0.00021 -0.00367 -0.00381 1.57606 A9 2.07810 0.00021 0.00048 -0.00019 0.00029 2.07839 A10 3.15974 -0.00080 -0.00043 -0.00705 -0.00762 3.15211 A11 3.10895 0.00230 0.00080 0.01301 0.01373 3.12268 D1 1.57080 0.00020 0.00000 0.00008 0.00000 1.57080 D2 -1.58712 0.00095 0.00040 0.00642 0.00686 -1.58025 D3 -1.57080 -0.00020 0.00000 -0.00008 0.00000 -1.57080 D4 1.58712 -0.00095 -0.00040 -0.00642 -0.00686 1.58025 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.55447 -0.00095 -0.00040 -0.00642 -0.00686 -1.56134 D7 1.55447 0.00095 0.00040 0.00642 0.00686 1.56134 Item Value Threshold Converged? Maximum Force 0.010109 0.000450 NO RMS Force 0.002819 0.000300 NO Maximum Displacement 0.025100 0.001800 NO RMS Displacement 0.009011 0.001200 NO Predicted change in Energy=-2.418499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.052821 -0.030496 2 17 0 0.000000 0.085490 2.010149 3 9 0 1.609048 0.067902 -0.039203 4 9 0 -1.609048 0.067902 -0.039203 5 9 0 0.000000 1.423996 -0.822144 6 17 0 0.000000 -1.698095 -1.079111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.040907 0.000000 3 F 1.609143 2.605607 0.000000 4 F 1.609143 2.605607 3.218097 0.000000 5 F 1.583297 3.132648 2.245223 2.245223 0.000000 6 Cl 2.040907 3.567170 2.605607 2.605607 3.132648 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.252183 2 17 0 0.000000 1.783585 -0.739847 3 9 0 -1.609048 0.000000 0.269597 4 9 0 1.609048 0.000000 0.269597 5 9 0 0.000000 0.000000 1.835480 6 17 0 0.000000 -1.783585 -0.739847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4606391 1.5750803 1.5338026 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.5032702204 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.83D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=17398162. 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) = -1561.35284135 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0039 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 -0.000198318 0.000114499 2 17 0.000000000 0.000294635 0.000336346 3 9 0.000853497 0.000247131 -0.000142681 4 9 -0.000853497 0.000247131 -0.000142681 5 9 0.000000000 -0.000446612 0.000257852 6 17 0.000000000 -0.000143967 -0.000423335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853497 RMS 0.000360405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856536 RMS 0.000366227 Search for a local minimum. Step number 8 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 5 4 6 7 8 DE= -2.37D-04 DEPred=-2.42D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 1.2000D+00 1.1863D-01 Trust test= 9.80D-01 RLast= 3.95D-02 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04386 0.06839 0.09344 0.09940 0.10386 Eigenvalues --- 0.18023 0.18459 0.24998 0.25344 0.27617 Eigenvalues --- 0.27887 0.40571 RFO step: Lambda=-1.20782952D-05 EMin= 4.38551291D-02 Quartic linear search produced a step of -0.00212. Iteration 1 RMS(Cart)= 0.00182046 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 ClnCor: largest displacement from symmetrization is 2.05D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85675 0.00034 -0.00002 0.00137 0.00134 3.85809 R2 3.04084 0.00086 -0.00002 0.00305 0.00303 3.04387 R3 3.04084 0.00086 -0.00002 0.00305 0.00303 3.04387 R4 2.99200 -0.00052 -0.00005 -0.00082 -0.00087 2.99113 R5 3.85675 0.00034 -0.00002 0.00137 0.00134 3.85809 A1 1.57606 0.00006 0.00001 0.00066 0.00068 1.57673 A2 1.57606 0.00006 0.00001 0.00066 0.00068 1.57673 A3 2.07839 -0.00037 0.00000 -0.00141 -0.00141 2.07698 A4 2.12641 0.00074 0.00000 0.00282 0.00281 2.12922 A5 1.55997 -0.00017 -0.00002 -0.00140 -0.00142 1.55855 A6 1.57606 0.00010 0.00001 0.00068 0.00068 1.57673 A7 1.55997 -0.00017 -0.00002 -0.00140 -0.00142 1.55855 A8 1.57606 0.00010 0.00001 0.00068 0.00068 1.57673 A9 2.07839 -0.00037 0.00000 -0.00141 -0.00141 2.07698 A10 3.15211 0.00011 0.00002 0.00132 0.00135 3.15346 A11 3.12268 -0.00033 -0.00003 -0.00248 -0.00250 3.12018 D1 1.57080 -0.00003 0.00000 -0.00001 0.00000 1.57080 D2 -1.58025 -0.00014 -0.00001 -0.00123 -0.00125 -1.58150 D3 -1.57080 0.00003 0.00000 0.00001 0.00000 -1.57080 D4 1.58025 0.00014 0.00001 0.00123 0.00125 1.58150 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.56134 0.00014 0.00001 0.00123 0.00125 -1.56009 D7 1.56134 -0.00014 -0.00001 -0.00123 -0.00125 1.56009 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.004005 0.001800 NO RMS Displacement 0.001819 0.001200 NO Predicted change in Energy=-6.040214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.051596 -0.029789 2 17 0 0.000000 0.087148 2.011515 3 9 0 1.610624 0.068674 -0.039649 4 9 0 -1.610624 0.068674 -0.039649 5 9 0 0.000000 1.422374 -0.821208 6 17 0 0.000000 -1.698449 -1.081230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.041614 0.000000 3 F 1.610745 2.608012 0.000000 4 F 1.610745 2.608012 3.221249 0.000000 5 F 1.582838 3.131637 2.244426 2.244426 0.000000 6 Cl 2.041614 3.571194 2.608012 2.608012 3.131637 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.250722 2 17 0 0.000000 1.785597 -0.739141 3 9 0 -1.610624 0.000000 0.270442 4 9 0 1.610624 0.000000 0.270442 5 9 0 0.000000 0.000000 1.833559 6 17 0 0.000000 -1.785597 -0.739141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4608732 1.5716755 1.5324537 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2365439494 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17398162. 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) = -1561.35284678 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0039 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 0.000061184 -0.000035325 2 17 0.000000000 0.000115699 -0.000133361 3 9 -0.000133622 -0.000139390 0.000080477 4 9 0.000133622 -0.000139390 0.000080477 5 9 0.000000000 -0.000071446 0.000041249 6 17 0.000000000 0.000173343 -0.000033517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173343 RMS 0.000094769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303670 RMS 0.000116703 Search for a local minimum. Step number 9 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 5 4 6 7 8 9 DE= -5.43D-06 DEPred=-6.04D-06 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-03 DXNew= 1.2000D+00 2.2194D-02 Trust test= 8.99D-01 RLast= 7.40D-03 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 1 1 1 0 Eigenvalues --- 0.04382 0.07159 0.09823 0.09940 0.10391 Eigenvalues --- 0.17814 0.18443 0.21014 0.24997 0.27617 Eigenvalues --- 0.33618 0.41589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.92624980D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90968 0.09032 Iteration 1 RMS(Cart)= 0.00122652 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 2.05D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85809 -0.00013 -0.00012 0.00010 -0.00002 3.85808 R2 3.04387 -0.00014 -0.00027 0.00029 0.00002 3.04389 R3 3.04387 -0.00014 -0.00027 0.00029 0.00002 3.04389 R4 2.99113 -0.00008 0.00008 -0.00090 -0.00083 2.99030 R5 3.85809 -0.00013 -0.00012 0.00010 -0.00002 3.85808 A1 1.57673 -0.00003 -0.00006 -0.00041 -0.00048 1.57626 A2 1.57673 -0.00003 -0.00006 -0.00041 -0.00048 1.57626 A3 2.07698 -0.00015 0.00013 -0.00088 -0.00076 2.07622 A4 2.12922 0.00030 -0.00025 0.00176 0.00151 2.13074 A5 1.55855 0.00010 0.00013 0.00084 0.00097 1.55952 A6 1.57673 -0.00007 -0.00006 -0.00043 -0.00048 1.57626 A7 1.55855 0.00010 0.00013 0.00084 0.00097 1.55952 A8 1.57673 -0.00007 -0.00006 -0.00043 -0.00048 1.57626 A9 2.07698 -0.00015 0.00013 -0.00088 -0.00076 2.07622 A10 3.15346 -0.00007 -0.00012 -0.00082 -0.00095 3.15251 A11 3.12018 0.00019 0.00023 0.00147 0.00169 3.12186 D1 1.57080 0.00002 0.00000 0.00001 0.00000 1.57080 D2 -1.58150 0.00008 0.00011 0.00072 0.00084 -1.58066 D3 -1.57080 -0.00002 0.00000 -0.00001 0.00000 -1.57080 D4 1.58150 -0.00008 -0.00011 -0.00072 -0.00084 1.58066 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.56009 -0.00008 -0.00011 -0.00072 -0.00084 -1.56093 D7 1.56009 0.00008 0.00011 0.00072 0.00084 1.56093 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.003147 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-8.483762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.051718 -0.029860 2 17 0 0.000000 0.088813 2.011409 3 9 0 1.610652 0.067445 -0.038940 4 9 0 -1.610652 0.067445 -0.038940 5 9 0 0.000000 1.422118 -0.821060 6 17 0 0.000000 -1.697525 -1.082619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.041605 0.000000 3 F 1.610755 2.607410 0.000000 4 F 1.610755 2.607410 3.221305 0.000000 5 F 1.582401 3.130588 2.245228 2.245228 0.000000 6 Cl 2.041605 3.572675 2.607410 2.607410 3.130588 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.250537 2 17 0 0.000000 1.786338 -0.737972 3 9 0 -1.610652 0.000000 0.268697 4 9 0 1.610652 0.000000 0.268697 5 9 0 0.000000 0.000000 1.832938 6 17 0 0.000000 -1.786338 -0.737972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4632626 1.5707550 1.5325358 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2633456723 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17398162. 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) = -1561.35284797 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0039 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 -0.000267957 0.000154705 2 17 0.000000000 0.000110691 -0.000068414 3 9 -0.000134748 -0.000016970 0.000009798 4 9 0.000134748 -0.000016970 0.000009798 5 9 0.000000000 0.000076613 -0.000044233 6 17 0.000000000 0.000114593 -0.000061654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267957 RMS 0.000098463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287831 RMS 0.000088122 Search for a local minimum. Step number 10 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 5 4 6 7 8 9 10 DE= -1.19D-06 DEPred=-8.48D-07 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-03 DXNew= 1.2000D+00 1.1020D-02 Trust test= 1.40D+00 RLast= 3.67D-03 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 0 -1 1 1 1 0 Eigenvalues --- 0.04380 0.05470 0.08091 0.09940 0.10394 Eigenvalues --- 0.17124 0.18435 0.20818 0.24998 0.27617 Eigenvalues --- 0.33856 0.40781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.10565811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74393 -0.68554 -0.05838 Iteration 1 RMS(Cart)= 0.00200746 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 7.58D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85808 -0.00007 0.00007 -0.00001 0.00005 3.85813 R2 3.04389 -0.00013 0.00019 -0.00052 -0.00033 3.04356 R3 3.04389 -0.00013 0.00019 -0.00052 -0.00033 3.04356 R4 2.99030 0.00009 -0.00067 0.00064 -0.00003 2.99027 R5 3.85808 -0.00007 0.00007 -0.00001 0.00005 3.85813 A1 1.57626 0.00000 -0.00032 -0.00004 -0.00036 1.57590 A2 1.57626 0.00000 -0.00032 -0.00004 -0.00036 1.57590 A3 2.07622 -0.00014 -0.00064 -0.00112 -0.00177 2.07446 A4 2.13074 0.00029 0.00129 0.00225 0.00353 2.13427 A5 1.55952 0.00001 0.00064 0.00006 0.00070 1.56022 A6 1.57626 -0.00001 -0.00032 -0.00004 -0.00036 1.57590 A7 1.55952 0.00001 0.00064 0.00006 0.00070 1.56022 A8 1.57626 -0.00001 -0.00032 -0.00004 -0.00036 1.57590 A9 2.07622 -0.00014 -0.00064 -0.00112 -0.00177 2.07446 A10 3.15251 -0.00001 -0.00063 -0.00009 -0.00071 3.15180 A11 3.12186 0.00002 0.00111 0.00009 0.00121 3.12307 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.58066 0.00001 0.00055 0.00005 0.00060 -1.58006 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.58066 -0.00001 -0.00055 -0.00005 -0.00060 1.58006 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.56093 -0.00001 -0.00055 -0.00005 -0.00060 -1.56153 D7 1.56093 0.00001 0.00055 0.00005 0.00060 1.56153 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005721 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-8.379861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.051139 -0.029525 2 17 0 0.000000 0.091840 2.011701 3 9 0 1.610491 0.065888 -0.038040 4 9 0 -1.610491 0.065888 -0.038040 5 9 0 0.000000 1.421525 -0.820718 6 17 0 0.000000 -1.696264 -1.085387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.041632 0.000000 3 F 1.610581 2.606875 0.000000 4 F 1.610581 2.606875 3.220982 0.000000 5 F 1.582385 3.129002 2.245889 2.245889 0.000000 6 Cl 2.041632 3.576209 2.606875 2.606875 3.129002 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.249399 2 17 0 0.000000 1.788105 -0.735965 3 9 0 -1.610491 0.000000 0.266431 4 9 0 1.610491 0.000000 0.266431 5 9 0 0.000000 0.000000 1.831785 6 17 0 0.000000 -1.788105 -0.735965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4677207 1.5686978 1.5321138 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2711795501 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17398162. 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) = -1561.35284894 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0039 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 -0.000123738 0.000071440 2 17 0.000000000 0.000023757 -0.000030626 3 9 -0.000034264 0.000014954 -0.000008634 4 9 0.000034264 0.000014954 -0.000008634 5 9 0.000000000 0.000031671 -0.000018286 6 17 0.000000000 0.000038402 -0.000005261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123738 RMS 0.000039230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062636 RMS 0.000023358 Search for a local minimum. Step number 11 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 5 4 6 7 8 9 10 11 DE= -9.78D-07 DEPred=-8.38D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.88D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 0 0 -1 1 1 1 0 Eigenvalues --- 0.04376 0.05233 0.07962 0.09940 0.10400 Eigenvalues --- 0.15009 0.18415 0.20875 0.24998 0.27617 Eigenvalues --- 0.32703 0.40693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.15767082D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28841 -0.48022 0.18473 0.00709 Iteration 1 RMS(Cart)= 0.00034044 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 7.57D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85813 -0.00003 0.00001 -0.00015 -0.00015 3.85798 R2 3.04356 -0.00003 -0.00012 0.00003 -0.00009 3.04346 R3 3.04356 -0.00003 -0.00012 0.00003 -0.00009 3.04346 R4 2.99027 0.00004 0.00016 -0.00003 0.00013 2.99040 R5 3.85813 -0.00003 0.00001 -0.00015 -0.00015 3.85798 A1 1.57590 0.00000 -0.00002 0.00001 0.00000 1.57590 A2 1.57590 0.00000 -0.00002 0.00001 0.00000 1.57590 A3 2.07446 -0.00003 -0.00035 0.00000 -0.00036 2.07410 A4 2.13427 0.00006 0.00071 0.00001 0.00072 2.13498 A5 1.56022 -0.00001 0.00003 -0.00003 0.00000 1.56022 A6 1.57590 0.00001 -0.00002 0.00001 0.00000 1.57590 A7 1.56022 -0.00001 0.00003 -0.00003 0.00000 1.56022 A8 1.57590 0.00001 -0.00002 0.00001 0.00000 1.57590 A9 2.07446 -0.00003 -0.00035 0.00000 -0.00036 2.07410 A10 3.15180 0.00001 -0.00003 0.00003 0.00000 3.15180 A11 3.12307 -0.00002 0.00004 -0.00005 -0.00001 3.12306 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.58006 -0.00001 0.00002 -0.00003 0.00000 -1.58006 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.58006 0.00001 -0.00002 0.00003 0.00000 1.58006 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.56153 0.00001 -0.00002 0.00003 0.00000 -1.56153 D7 1.56153 -0.00001 0.00002 -0.00003 0.00000 1.56153 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-4.305814D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6106 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6106 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5824 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0416 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.2924 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.2924 -DE/DX = 0.0 ! ! A3 A(2,1,5) 118.8577 -DE/DX = 0.0 ! ! A4 A(2,1,6) 122.2846 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 89.3941 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.2924 -DE/DX = 0.0 ! ! A7 A(4,1,5) 89.3941 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.2924 -DE/DX = 0.0 ! ! A9 A(5,1,6) 118.8577 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.5848 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 178.9387 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.5307 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.5307 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -89.4693 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 89.4693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.051139 -0.029525 2 17 0 0.000000 0.091840 2.011701 3 9 0 1.610491 0.065888 -0.038040 4 9 0 -1.610491 0.065888 -0.038040 5 9 0 0.000000 1.421525 -0.820718 6 17 0 0.000000 -1.696264 -1.085387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.041632 0.000000 3 F 1.610581 2.606875 0.000000 4 F 1.610581 2.606875 3.220982 0.000000 5 F 1.582385 3.129002 2.245889 2.245889 0.000000 6 Cl 2.041632 3.576209 2.606875 2.606875 3.129002 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.249399 2 17 0 0.000000 1.788105 -0.735965 3 9 0 -1.610491 0.000000 0.266431 4 9 0 1.610491 0.000000 0.266431 5 9 0 0.000000 0.000000 1.831785 6 17 0 0.000000 -1.788105 -0.735965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4677207 1.5686978 1.5321138 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58648-101.58648 -77.36522 -24.76346 -24.72807 Alpha occ. eigenvalues -- -24.72807 -9.50631 -9.50631 -7.26968 -7.26966 Alpha occ. eigenvalues -- -7.26101 -7.26100 -7.25932 -7.25932 -6.80100 Alpha occ. eigenvalues -- -4.96581 -4.96506 -4.96407 -1.28903 -1.22926 Alpha occ. eigenvalues -- -1.21886 -0.89879 -0.87906 -0.68629 -0.57931 Alpha occ. eigenvalues -- -0.57387 -0.55339 -0.50973 -0.48118 -0.47400 Alpha occ. eigenvalues -- -0.46655 -0.42730 -0.42516 -0.40853 -0.38479 Alpha occ. eigenvalues -- -0.36596 -0.35783 -0.34622 Alpha virt. eigenvalues -- -0.08188 0.00523 0.01202 0.14200 0.21916 Alpha virt. eigenvalues -- 0.22475 0.28995 0.34268 0.34987 0.36972 Alpha virt. eigenvalues -- 0.44455 0.44492 0.46348 0.47444 0.48744 Alpha virt. eigenvalues -- 0.52488 0.53028 0.58355 0.63775 0.65632 Alpha virt. eigenvalues -- 0.80449 0.81979 0.82425 0.82548 0.84884 Alpha virt. eigenvalues -- 0.87972 0.88323 0.89082 0.96495 1.11922 Alpha virt. eigenvalues -- 1.13687 1.16345 1.18565 1.21547 1.27668 Alpha virt. eigenvalues -- 1.27903 1.28413 1.36457 1.40162 1.43756 Alpha virt. eigenvalues -- 1.50851 1.67245 1.75055 1.75708 1.80919 Alpha virt. eigenvalues -- 1.82488 1.82520 1.84845 1.86275 1.88019 Alpha virt. eigenvalues -- 1.97535 1.97835 2.02426 2.06972 2.08849 Alpha virt. eigenvalues -- 2.58432 2.66762 2.92269 3.58858 3.87390 Alpha virt. eigenvalues -- 4.21834 4.22274 4.48120 4.74202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.495040 0.256124 0.261270 0.261270 0.336205 0.256124 2 Cl 0.256124 16.995778 -0.042520 -0.042520 -0.016872 -0.035287 3 F 0.261270 -0.042520 9.182944 0.000147 -0.033872 -0.042520 4 F 0.261270 -0.042520 0.000147 9.182944 -0.033872 -0.042520 5 F 0.336205 -0.016872 -0.033872 -0.033872 9.018942 -0.016872 6 Cl 0.256124 -0.035287 -0.042520 -0.042520 -0.016872 16.995778 Mulliken charges: 1 1 P 1.133967 2 Cl -0.114705 3 F -0.325449 4 F -0.325449 5 F -0.253659 6 Cl -0.114705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.133967 2 Cl -0.114705 3 F -0.325449 4 F -0.325449 5 F -0.253659 6 Cl -0.114705 Electronic spatial extent (au): = 853.3537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2985 YY= -50.0946 ZZ= -51.8770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8751 YY= 2.3288 ZZ= 0.5463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.6958 XYY= 0.0000 XXY= 0.0000 XXZ= 3.7093 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.2841 YYYY= -495.6299 ZZZZ= -234.6485 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.8292 XXZZ= -71.7853 YYZZ= -118.7298 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.362711795501D+02 E-N=-4.783418340457D+03 KE= 1.555303752044D+03 Symmetry A1 KE= 8.703732877406D+02 Symmetry A2 KE= 5.214332384467D+01 Symmetry B1 KE= 1.759646351919D+02 Symmetry B2 KE= 4.568225052665D+02 B after Tr= 0.000000 -0.045179 0.026084 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 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=2.04163186 B2=1.61058096 B3=1.61058096 B4=1.58238537 B5=2.04163186 A1=90.292417 A2=90.292417 A3=118.85768218 A4=122.28463563 D1=-178.93869875 D2=-89.46934938 D3=90.53065062 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl2F3P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PCl2F3 (aae)\\0,1 \P,0.,0.0511387373,-0.0295249584\Cl,0.,0.0918403173,2.0117011471\F,1.6 104909151,0.0658880548,-0.0380404793\F,-1.6104909151,0.0658880548,-0.0 380404793\F,0.,1.4215247311,-0.8207175373\Cl,0.,-1.696263969,-1.085386 8879\\Version=EM64L-G09RevD.01\State=1-A1\HF=-1561.3528489\RMSD=2.055e -09\RMSF=3.923e-05\Dipole=0.,-0.1236967,0.0714163\Quadrupole=-2.137576 3,0.7374908,1.4000855,0.,0.,0.5738237\PG=C02V [C2(P1F1),SGV(Cl2),SGV'( F2)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 3 minutes 34.6 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:31:25 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-13362/402290/Gau-14627.chk" ------------ PCl2F3 (aae) ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.0511387373,-0.0295249584 Cl,0,0.,0.0918403173,2.0117011471 F,0,1.6104909151,0.0658880548,-0.0380404793 F,0,-1.6104909151,0.0658880548,-0.0380404793 F,0,0.,1.4215247311,-0.8207175373 Cl,0,0.,-1.696263969,-1.0853868879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6106 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5824 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0416 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.2924 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.2924 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 118.8577 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 122.2846 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 89.3941 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.2924 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 89.3941 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.2924 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 118.8577 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.5848 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 178.9387 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.5307 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.5307 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -89.4693 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 89.4693 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 0.051139 -0.029525 2 17 0 0.000000 0.091840 2.011701 3 9 0 1.610491 0.065888 -0.038040 4 9 0 -1.610491 0.065888 -0.038040 5 9 0 0.000000 1.421525 -0.820718 6 17 0 0.000000 -1.696264 -1.085387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.041632 0.000000 3 F 1.610581 2.606875 0.000000 4 F 1.610581 2.606875 3.220982 0.000000 5 F 1.582385 3.129002 2.245889 2.245889 0.000000 6 Cl 2.041632 3.576209 2.606875 2.606875 3.129002 6 6 Cl 0.000000 Stoichiometry Cl2F3P Framework group C2V[C2(PF),SGV(Cl2),SGV'(F2)] Deg. of freedom 5 Full point group C2V NOp 4 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 0.249399 2 17 0 0.000000 1.788105 -0.735965 3 9 0 -1.610491 0.000000 0.266431 4 9 0 1.610491 0.000000 0.266431 5 9 0 0.000000 0.000000 1.831785 6 17 0 0.000000 -1.788105 -0.735965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4677207 1.5686978 1.5321138 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 25 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 102 basis functions, 240 primitive gaussians, 102 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 536.2711795501 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 102 RedAO= T EigKep= 4.84D-03 NBF= 43 11 23 25 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 43 11 23 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/402290/Gau-14627.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) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) Keep R1 ints in memory in symmetry-blocked form, NReq=17398162. 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) = -1561.35284894 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 102 NOA= 38 NOB= 38 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=17348715. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.62D-14 6.67D-09 XBig12= 4.35D+01 3.68D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.62D-14 6.67D-09 XBig12= 5.26D+00 7.39D-01. 15 vectors produced by pass 2 Test12= 1.62D-14 6.67D-09 XBig12= 1.81D-01 1.19D-01. 15 vectors produced by pass 3 Test12= 1.62D-14 6.67D-09 XBig12= 3.84D-03 1.70D-02. 15 vectors produced by pass 4 Test12= 1.62D-14 6.67D-09 XBig12= 2.90D-05 1.39D-03. 15 vectors produced by pass 5 Test12= 1.62D-14 6.67D-09 XBig12= 1.36D-07 7.66D-05. 10 vectors produced by pass 6 Test12= 1.62D-14 6.67D-09 XBig12= 2.75D-10 4.04D-06. 4 vectors produced by pass 7 Test12= 1.62D-14 6.67D-09 XBig12= 3.49D-13 1.95D-07. 1 vectors produced by pass 8 Test12= 1.62D-14 6.67D-09 XBig12= 5.76D-16 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 39.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58648-101.58648 -77.36522 -24.76346 -24.72807 Alpha occ. eigenvalues -- -24.72807 -9.50631 -9.50631 -7.26968 -7.26966 Alpha occ. eigenvalues -- -7.26101 -7.26100 -7.25932 -7.25932 -6.80100 Alpha occ. eigenvalues -- -4.96581 -4.96506 -4.96407 -1.28903 -1.22926 Alpha occ. eigenvalues -- -1.21886 -0.89879 -0.87906 -0.68629 -0.57931 Alpha occ. eigenvalues -- -0.57387 -0.55339 -0.50973 -0.48118 -0.47400 Alpha occ. eigenvalues -- -0.46655 -0.42730 -0.42516 -0.40853 -0.38479 Alpha occ. eigenvalues -- -0.36596 -0.35783 -0.34622 Alpha virt. eigenvalues -- -0.08188 0.00523 0.01202 0.14200 0.21916 Alpha virt. eigenvalues -- 0.22475 0.28995 0.34268 0.34987 0.36972 Alpha virt. eigenvalues -- 0.44455 0.44492 0.46348 0.47444 0.48744 Alpha virt. eigenvalues -- 0.52488 0.53028 0.58355 0.63775 0.65632 Alpha virt. eigenvalues -- 0.80449 0.81979 0.82425 0.82548 0.84884 Alpha virt. eigenvalues -- 0.87972 0.88323 0.89082 0.96495 1.11922 Alpha virt. eigenvalues -- 1.13687 1.16345 1.18565 1.21547 1.27668 Alpha virt. eigenvalues -- 1.27903 1.28413 1.36457 1.40162 1.43756 Alpha virt. eigenvalues -- 1.50851 1.67245 1.75055 1.75708 1.80919 Alpha virt. eigenvalues -- 1.82488 1.82520 1.84845 1.86275 1.88019 Alpha virt. eigenvalues -- 1.97535 1.97835 2.02426 2.06972 2.08849 Alpha virt. eigenvalues -- 2.58432 2.66762 2.92269 3.58858 3.87390 Alpha virt. eigenvalues -- 4.21834 4.22274 4.48120 4.74202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.495039 0.256124 0.261270 0.261270 0.336205 0.256124 2 Cl 0.256124 16.995778 -0.042520 -0.042520 -0.016872 -0.035287 3 F 0.261270 -0.042520 9.182945 0.000147 -0.033872 -0.042520 4 F 0.261270 -0.042520 0.000147 9.182945 -0.033872 -0.042520 5 F 0.336205 -0.016872 -0.033872 -0.033872 9.018942 -0.016872 6 Cl 0.256124 -0.035287 -0.042520 -0.042520 -0.016872 16.995778 Mulliken charges: 1 1 P 1.133967 2 Cl -0.114705 3 F -0.325449 4 F -0.325449 5 F -0.253659 6 Cl -0.114705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.133967 2 Cl -0.114705 3 F -0.325449 4 F -0.325449 5 F -0.253659 6 Cl -0.114705 APT charges: 1 1 P 2.669262 2 Cl -0.409993 3 F -0.637501 4 F -0.637501 5 F -0.574274 6 Cl -0.409993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.669262 2 Cl -0.409993 3 F -0.637501 4 F -0.637501 5 F -0.574274 6 Cl -0.409993 Electronic spatial extent (au): = 853.3537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2985 YY= -50.0946 ZZ= -51.8770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8751 YY= 2.3288 ZZ= 0.5463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 9.6958 XYY= 0.0000 XXY= 0.0000 XXZ= 3.7093 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4810 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.2841 YYYY= -495.6299 ZZZZ= -234.6485 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.8292 XXZZ= -71.7853 YYZZ= -118.7298 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.362711795501D+02 E-N=-4.783418340989D+03 KE= 1.555303752970D+03 Symmetry A1 KE= 8.703732880628D+02 Symmetry A2 KE= 5.214332391208D+01 Symmetry B1 KE= 1.759646355598D+02 Symmetry B2 KE= 4.568225054350D+02 Exact polarizability: 29.667 0.000 54.152 0.000 0.000 34.923 Approx polarizability: 43.153 0.000 77.873 0.000 0.000 51.896 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 --- -15.0764 -10.1453 -0.0035 -0.0035 -0.0031 7.7424 Low frequencies --- 112.1562 154.8955 324.9625 Diagonal vibrational polarizability: 10.6626257 26.7202908 12.3279011 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 A1 B2 B1 Frequencies -- 112.1562 154.8932 324.9618 Red. masses -- 28.1222 20.2920 24.6620 Frc consts -- 0.2084 0.2868 1.5344 IR Inten -- 0.0391 0.4605 3.8384 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.20 0.00 0.04 0.00 -0.36 0.00 0.00 2 17 0.00 0.35 0.38 0.00 0.01 -0.20 0.36 0.00 0.00 3 9 0.00 0.00 -0.43 0.00 0.36 0.00 -0.35 0.00 0.43 4 9 0.00 0.00 -0.43 0.00 0.36 0.00 -0.35 0.00 -0.43 5 9 0.00 0.00 -0.23 0.00 -0.81 0.00 -0.04 0.00 0.00 6 17 0.00 -0.35 0.38 0.00 0.01 0.20 0.36 0.00 0.00 4 5 6 A2 A1 B2 Frequencies -- 343.1849 389.0416 407.1129 Red. masses -- 22.0837 28.2524 24.1996 Frc consts -- 1.5324 2.5194 2.3631 IR Inten -- 0.0000 0.7539 10.3502 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 -0.11 0.00 2 17 0.31 0.00 0.00 0.00 0.50 -0.21 0.00 -0.32 0.24 3 9 0.00 -0.64 0.00 0.08 0.00 0.45 0.00 0.55 0.00 4 9 0.00 0.64 0.00 -0.08 0.00 0.45 0.00 0.55 0.00 5 9 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.25 0.00 6 17 -0.31 0.00 0.00 0.00 -0.50 -0.21 0.00 -0.32 -0.24 7 8 9 A1 B1 B2 Frequencies -- 474.0729 485.6316 641.8394 Red. masses -- 23.0884 19.5846 30.5441 Frc consts -- 3.0573 2.7213 7.4136 IR Inten -- 47.7111 11.7968 375.4023 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.46 0.22 0.00 0.00 0.00 0.88 0.00 2 17 0.00 0.15 -0.16 -0.02 0.00 0.00 0.00 -0.25 0.10 3 9 0.12 0.00 -0.38 0.24 0.00 0.35 0.00 -0.16 0.00 4 9 -0.12 0.00 -0.38 0.24 0.00 -0.35 0.00 -0.16 0.00 5 9 0.00 0.00 0.61 -0.77 0.00 0.00 0.00 -0.18 0.00 6 17 0.00 -0.15 -0.16 -0.02 0.00 0.00 0.00 -0.25 -0.10 10 11 12 A1 A1 B1 Frequencies -- 676.0455 913.3439 950.8547 Red. masses -- 19.3045 23.0828 24.2333 Frc consts -- 5.1983 11.3451 12.9089 IR Inten -- 0.0431 198.2230 280.1389 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.10 0.00 0.00 0.58 0.66 0.00 0.00 2 17 0.00 -0.06 0.04 0.00 0.03 -0.03 0.00 0.00 0.00 3 9 0.70 0.00 0.02 0.06 0.00 -0.01 -0.53 0.00 0.01 4 9 -0.70 0.00 0.02 -0.06 0.00 -0.01 -0.53 0.00 -0.01 5 9 0.00 0.00 -0.03 0.00 0.00 -0.81 -0.02 0.00 0.00 6 17 0.00 0.06 0.04 0.00 -0.03 -0.03 0.00 0.00 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 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 157.90668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 731.339338 1150.470916 1177.941982 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11843 0.07529 0.07353 Rotational constants (GHZ): 2.46772 1.56870 1.53211 Zero-point vibrational energy 35129.2 (Joules/Mol) 8.39607 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.37 222.86 467.55 493.77 559.74 (Kelvin) 585.74 682.08 698.71 923.46 972.68 1314.10 1368.07 Zero-point correction= 0.013380 (Hartree/Particle) Thermal correction to Energy= 0.019776 Thermal correction to Enthalpy= 0.020720 Thermal correction to Gibbs Free Energy= -0.017641 Sum of electronic and zero-point Energies= -1561.339469 Sum of electronic and thermal Energies= -1561.333073 Sum of electronic and thermal Enthalpies= -1561.332128 Sum of electronic and thermal Free Energies= -1561.370490 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.410 21.287 80.739 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.080 Rotational 0.889 2.981 27.007 Vibrational 10.632 15.326 12.652 Vibration 1 0.607 1.939 3.231 Vibration 2 0.620 1.897 2.611 Vibration 3 0.709 1.626 1.285 Vibration 4 0.722 1.589 1.197 Vibration 5 0.757 1.494 1.004 Vibration 6 0.772 1.455 0.937 Vibration 7 0.831 1.308 0.726 Vibration 8 0.842 1.282 0.695 Q Log10(Q) Ln(Q) Total Bot 0.130140D+09 8.114410 18.684120 Total V=0 0.185681D+15 14.268767 32.855050 Vib (Bot) 0.936437D-05 -5.028521 -11.578599 Vib (Bot) 1 0.182528D+01 0.261331 0.601736 Vib (Bot) 2 0.130721D+01 0.116346 0.267897 Vib (Bot) 3 0.576751D+00 -0.239012 -0.550345 Vib (Bot) 4 0.539972D+00 -0.267629 -0.616239 Vib (Bot) 5 0.461787D+00 -0.335559 -0.772652 Vib (Bot) 6 0.435515D+00 -0.360997 -0.831227 Vib (Bot) 7 0.354575D+00 -0.450292 -1.036835 Vib (Bot) 8 0.342722D+00 -0.465057 -1.070834 Vib (V=0) 0.133609D+02 1.125835 2.592332 Vib (V=0) 1 0.239253D+01 0.378857 0.872351 Vib (V=0) 2 0.189957D+01 0.278656 0.641629 Vib (V=0) 3 0.126331D+01 0.101510 0.233735 Vib (V=0) 4 0.123591D+01 0.091988 0.211811 Vib (V=0) 5 0.118062D+01 0.072111 0.166042 Vib (V=0) 6 0.116308D+01 0.065609 0.151070 Vib (V=0) 7 0.111296D+01 0.046481 0.107026 Vib (V=0) 8 0.110618D+01 0.043827 0.100916 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779931D+08 7.892056 18.172130 Rotational 0.178187D+06 5.250876 12.090588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 -0.000123771 0.000071459 2 17 0.000000000 0.000023760 -0.000030650 3 9 -0.000034270 0.000014959 -0.000008636 4 9 0.000034270 0.000014959 -0.000008636 5 9 0.000000000 0.000031669 -0.000018284 6 17 0.000000000 0.000038424 -0.000005252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123771 RMS 0.000039240 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062644 RMS 0.000023364 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 --- 0.04864 0.05583 0.06007 0.12815 0.14527 Eigenvalues --- 0.15391 0.20214 0.24293 0.26831 0.32127 Eigenvalues --- 0.32997 0.39638 Angle between quadratic step and forces= 31.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033803 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85813 -0.00003 0.00000 -0.00015 -0.00015 3.85797 R2 3.04356 -0.00003 0.00000 -0.00009 -0.00009 3.04346 R3 3.04356 -0.00003 0.00000 -0.00009 -0.00009 3.04346 R4 2.99027 0.00004 0.00000 0.00013 0.00013 2.99041 R5 3.85813 -0.00003 0.00000 -0.00015 -0.00015 3.85797 A1 1.57590 0.00000 0.00000 0.00000 0.00000 1.57590 A2 1.57590 0.00000 0.00000 0.00000 0.00000 1.57590 A3 2.07446 -0.00003 0.00000 -0.00036 -0.00036 2.07410 A4 2.13427 0.00006 0.00000 0.00071 0.00071 2.13498 A5 1.56022 -0.00001 0.00000 -0.00001 -0.00001 1.56022 A6 1.57590 0.00001 0.00000 0.00000 0.00000 1.57590 A7 1.56022 -0.00001 0.00000 -0.00001 -0.00001 1.56022 A8 1.57590 0.00001 0.00000 0.00000 0.00000 1.57590 A9 2.07446 -0.00003 0.00000 -0.00036 -0.00036 2.07410 A10 3.15180 0.00001 0.00000 0.00000 0.00000 3.15180 A11 3.12307 -0.00002 0.00000 -0.00001 -0.00001 3.12306 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.58006 -0.00001 0.00000 -0.00001 -0.00001 -1.58006 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.58006 0.00001 0.00000 0.00001 0.00001 1.58006 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.56153 0.00001 0.00000 0.00001 0.00001 -1.56153 D7 1.56153 -0.00001 0.00000 -0.00001 -0.00001 1.56153 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-4.404980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6106 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6106 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5824 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0416 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.2924 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.2924 -DE/DX = 0.0 ! ! A3 A(2,1,5) 118.8577 -DE/DX = 0.0 ! ! A4 A(2,1,6) 122.2846 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 89.3941 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.2924 -DE/DX = 0.0 ! ! A7 A(4,1,5) 89.3941 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.2924 -DE/DX = 0.0 ! ! A9 A(5,1,6) 118.8577 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.5848 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 178.9387 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.5307 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.5307 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -89.4693 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 89.4693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl2F3P1\ZDANOVSKAIA\29-Aug-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\PCl2F3 (aae)\\0,1\P,0.,0.0511387373,-0.0295249584\Cl,0.,0.09184 03173,2.0117011471\F,1.6104909151,0.0658880548,-0.0380404793\F,-1.6104 909151,0.0658880548,-0.0380404793\F,0.,1.4215247311,-0.8207175373\Cl,0 .,-1.696263969,-1.0853868879\\Version=EM64L-G09RevD.01\State=1-A1\HF=- 1561.3528489\RMSD=1.343e-09\RMSF=3.924e-05\ZeroPoint=0.01338\Thermal=0 .0197763\Dipole=0.,-0.1236968,0.0714164\DipoleDeriv=2.5354513,0.,0.,0. ,2.5463,0.3288599,0.,0.3288599,2.9260349,-0.1675719,0.,0.,0.,-0.207299 4,-0.0660468,0.,-0.0702592,-0.8551071,-0.8987643,-0.1558621,0.089987,- 0.0703659,-0.4600059,-0.081171,0.0406257,-0.081171,-0.5537341,-0.89876 43,0.1558621,-0.089987,0.0703659,-0.4600059,-0.081171,-0.0406257,-0.08 1171,-0.5537341,-0.402779,0.,0.,0.,-0.784856,0.2162206,0.,0.2162206,-0 .5351859,-0.1675719,0.,0.,0.,-0.6341328,-0.3166917,0.,-0.3124793,-0.42 82737\Polar=29.6665237,0.,39.7302323,0.,8.32639,49.3447228\PG=C02V [C2 (P1F1),SGV(Cl2),SGV'(F2)]\NImag=0\\0.63293709,0.,0.49110761,0.,-0.0640 3320,0.41716841,-0.02489926,0.,0.,0.04976893,0.,-0.03528024,-0.0059774 5,0.,0.01240429,0.,0.00005009,-0.13489541,0.,0.00304393,0.19273408,-0. 26488633,-0.00091415,0.00052779,-0.01526338,-0.00007930,0.01758760,0.3 2226098,-0.01210174,-0.04993833,-0.00102543,0.00091254,0.00985111,-0.0 0142348,-0.00186301,0.06585405,0.00698694,-0.00102543,-0.05112239,0.03 007843,0.00017720,-0.02431042,0.00107561,-0.00059162,0.06517090,-0.264 88633,0.00091415,-0.00052779,-0.01526338,0.00007930,-0.01758760,-0.001 65874,-0.00054870,0.00031679,0.32226098,0.01210174,-0.04993833,-0.0010 2543,-0.00091254,0.00985111,-0.00142348,0.00054870,0.00488288,0.000718 21,0.00186301,0.06585405,-0.00698694,-0.00102543,-0.05112239,-0.030078 43,0.00017720,-0.02431042,-0.00031679,0.00071821,0.00571221,-0.0010756 1,-0.00059162,0.06517090,-0.05336593,0.,0.,0.00356107,0.,0.,-0.0251891 5,0.03919332,-0.02262827,-0.02518915,-0.03919332,0.02262827,0.09662210 ,0.,-0.24852572,0.11366421,0.,0.00232365,0.00214015,0.01757871,-0.0154 1932,0.01662592,-0.01757871,-0.01541932,0.01662592,0.,0.28502052,0.,0. 11366421,-0.11727755,0.,0.00857943,-0.00522534,-0.01014907,0.01662592, 0.00377864,0.01014907,0.01662592,0.00377864,0.,-0.15168692,0.10986749, -0.02489926,0.,0.,0.00209602,0.,0.,-0.01526338,-0.02559241,-0.01582950 ,-0.01526338,0.02559241,0.01582950,0.00356107,0.,0.,0.04976893,0.,-0.1 0742499,-0.04160271,0.,0.00085008,-0.00238722,-0.01527096,-0.01523038, -0.01590429,0.01527096,-0.01523038,-0.01590429,0.,-0.00797981,-0.00380 856,0.,0.14501549,0.,-0.04763025,-0.06275066,0.,-0.00600033,-0.0039924 7,-0.00872513,-0.01430361,0.00077107,0.00872513,-0.01430361,0.00077107 ,0.,0.00263072,0.00507812,0.,0.07960707,0.06012289\\0.,0.00012377,-0.0 0007146,0.,-0.00002376,0.00003065,0.00003427,-0.00001496,0.00000864,-0 .00003427,-0.00001496,0.00000864,0.,-0.00003167,0.00001828,0.,-0.00003 842,0.00000525\\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 1 minutes 1.9 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 08:31:31 2019.